Gaussian 09 GINC-KIMIK2065 CBGUSER 000192352 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.65319999999974 0 1 AuxInfo=1/0/N:18,19,20,21,23,17,22,9,15,24,13,10,8,12,14,16,11,1,7,6,5,3,4,2/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:42ClOO1O1NNN2C3CC3CC3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s5;s2;s7s8;s10;s3s6s13;s5s7;s2s4s12;s10;s11;s11;s11;s6;s13;s17;s1s22s23;s9;s9;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3233.inp" -scrdir="/scratch/" chk=000192352.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192352 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 35 16 16 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 11 16 14 16 8 10 15 9 14 21 12 15 9 12 25 26 13 17 18 19 20 16 14 22 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 24 41 24 42 1.7175 1.4999 1.3485 1.222 1.2215 1.4052 1.4331 1.4293 1.4794 1.3973 1.4841 1.4025 1.3388 1.4891 1.4023 1.128 1.1179 1.4086 1.4092 1.5211 1.5252 1.5211 1.4738 1.5065 1.4038 1.0801 1.3928 1.0915 1.0967 1.0948 1.1016 1.0986 1.0987 1.0939 1.1018 1.0948 1.0966 1.1026 1.103 1.1089 1.395 1.0974 1.4002 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 9 9 14 12 5 5 9 6 6 6 8 8 25 5 5 13 2 2 2 18 18 19 7 7 8 10 10 14 3 3 6 5 5 7 2 2 4 10 10 23 11 11 11 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 6 38 38 39 13 13 24 17 17 24 1 1 22 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 10 15 15 14 21 21 15 9 12 12 8 25 26 25 26 26 13 17 17 18 19 20 19 20 20 8 16 16 14 22 22 6 13 13 7 27 27 4 12 12 23 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 24 41 41 24 42 42 22 23 23 121.4317 124.8415 106.739 128.3988 122.6281 116.0177 118.5975 106.9048 122.4226 105.9609 131.6152 111.0045 110.1162 109.337 109.1207 110.8602 106.2939 120.9444 118.245 120.8003 108.2487 99.5454 108.2469 113.1474 113.354 113.1611 110.1331 125.1232 124.7437 125.2421 118.9311 115.6166 120.2723 120.3226 119.2249 110.2621 122.9165 126.8098 124.0896 112.4264 123.4839 119.8871 120.3379 119.7699 111.5806 111.5397 111.2434 107.7412 107.0308 107.4769 111.2314 111.226 111.4761 106.1263 108.29 108.2784 111.2451 111.5448 111.5936 107.4694 106.9955 107.7625 109.6808 111.6737 110.2238 109.021 108.0175 108.1354 119.6382 119.5847 120.7647 119.062 120.5171 120.4204 119.2403 119.0871 121.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 11 11 10 10 15 15 8 8 15 15 8 8 10 10 14 14 14 21 21 21 9 9 21 21 9 9 9 14 14 14 15 15 12 12 5 5 5 12 12 12 5 5 9 9 5 5 17 17 5 5 13 13 2 2 2 19 19 19 20 20 20 2 2 2 18 18 18 20 20 20 2 2 2 18 18 18 19 19 19 7 7 8 8 10 10 22 22 10 10 14 14 10 10 28 28 13 13 41 41 17 17 42 42 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 22 23 23 23 23 11 11 11 16 16 8 8 8 8 10 10 10 10 15 15 15 15 9 9 9 9 9 9 14 14 14 14 21 21 21 21 21 21 12 12 15 15 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 14 14 14 14 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 18 19 20 4 12 9 12 9 12 13 17 13 17 7 27 7 27 8 25 26 8 25 26 3 13 3 13 38 39 40 38 39 40 8 16 5 27 6 25 26 6 25 26 7 16 7 16 14 22 14 22 23 28 23 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 4 2 4 3 6 3 6 24 41 24 41 24 42 24 42 1 23 1 23 1 22 1 22 61.6305 -179.999 -61.6138 -0.0607 -179.9493 1.9567 -178.4056 -179.5831 0.0545 -38.2648 140.5748 143.6169 -37.5435 -0.0514 178.7901 178.336 -2.8225 -56.0253 -176.976 66.5887 104.8727 -16.078 -132.5133 171.8994 -12.9623 11.4688 -173.3929 67.4938 -53.4778 -173.7002 -130.8007 108.2277 -11.9947 0.0097 179.9772 0.0258 -178.7595 63.4991 -174.9653 -58.2288 -116.0349 5.5007 122.2372 -0.041 179.9914 179.5498 -0.4178 -7.4189 178.0922 173.7712 -0.7177 -178.1368 1.0398 0.7045 179.8811 52.0638 172.6221 -67.3879 -57.2572 63.3011 -176.7089 172.1621 -67.2796 52.7104 58.9907 -59.0801 179.9646 173.6505 55.5797 -65.3756 -55.6722 -173.7429 65.3017 67.1788 -172.836 -52.238 -52.9205 67.0646 -172.3374 176.5056 -63.5092 57.0888 -1.5189 178.5916 178.4439 -1.4455 -131.8534 53.0109 42.798 -132.3378 -0.0668 178.6596 -175.0765 3.6499 0.099 179.8748 -179.0823 0.6935 -179.4823 0.8834 1.8067 -177.8276 179.4668 -0.8983 -0.3092 179.3257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14057 LenP2D= 43980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.03D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00431 0.00476 0.00488 0.00490 0.01050 0.01105 0.01226 0.01266 0.01469 0.01497 0.01560 0.01639 0.01729 0.01785 0.01869 0.02059 0.02081 0.02098 0.02116 0.02130 0.02147 0.02195 0.03254 0.04126 0.04294 0.04812 0.05615 0.05626 0.05693 0.05716 0.05844 0.05877 0.06165 0.06391 0.06840 0.07223 0.07299 0.07473 0.08350 0.09727 0.10771 0.14986 0.15435 0.15784 0.15990 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16021 0.16046 0.16164 0.16212 0.16820 0.18275 0.18823 0.20647 0.21144 0.22498 0.23936 0.24286 0.24418 0.24840 0.24912 0.24987 0.25007 0.25011 0.25052 0.25347 0.27112 0.29065 0.30219 0.30624 0.30775 0.30809 0.31173 0.31890 0.32087 0.32353 0.32757 0.33291 0.33333 0.33383 0.33527 0.33723 0.33839 0.33935 0.34048 0.34062 0.34113 0.34139 0.34282 0.34378 0.34443 0.34564 0.34647 0.35735 0.36040 0.38250 0.38584 0.39991 0.40805 0.41424 0.42794 0.43851 0.44012 0.45341 0.45429 0.45479 0.46428 0.47546 0.55157 0.58568 0.90122 0.94533 RFO step: Lambda=-3.65554370D-07. 1 2 0.00089145 0.00000070 0.00000059 0.00000013 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 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 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 3.43509 2.89525 2.60267 2.40735 2.39585 2.64772 2.70801 2.66309 2.80569 2.61803 2.78896 2.66927 2.52716 2.82935 2.65532 2.07868 2.09359 2.69822 2.68046 2.91324 2.90554 2.91312 2.79633 2.87839 2.68327 2.05403 2.65717 2.06804 2.08693 2.08907 2.08065 2.08478 2.08474 2.08780 2.08056 2.08908 2.08690 2.08973 2.08751 2.07913 2.64860 2.06614 2.66427 2.06599 2.11646 2.18836 1.86588 2.22836 2.13631 2.05551 2.09133 1.84075 2.09126 1.84310 2.34851 1.93414 1.89742 1.91531 1.88788 1.93324 1.89487 2.12935 2.05542 2.09828 1.90684 1.77305 1.90606 1.94855 1.96899 1.94960 1.92581 2.18338 2.17396 2.21894 2.06404 1.99449 2.13460 2.07491 2.07320 1.94923 2.14087 2.19196 2.18861 1.95474 2.13983 2.11118 2.08557 2.08617 1.92737 1.90526 1.94116 1.88679 1.90476 1.89744 1.93002 1.92894 1.91750 1.88862 1.89904 1.89901 1.94046 1.90531 1.92725 1.89840 1.90430 1.88712 1.93123 1.92080 1.88888 1.89886 1.90328 1.92079 2.10319 2.05931 2.12003 2.06765 2.10725 2.10825 2.08393 2.07736 2.12189 1.07601 3.13660 -1.08513 0.00616 -3.13318 0.06045 -3.10447 -3.11561 0.00265 -0.67141 2.48758 2.51186 -0.61233 -0.00138 3.09197 3.10470 -0.08514 -1.19941 3.01118 0.94116 1.93346 -0.13913 -2.20916 -3.05548 0.05267 0.09501 -3.08002 1.15182 -0.94736 -3.04696 -1.99826 2.18574 0.08615 0.00224 3.13528 -0.00050 -3.09215 1.13662 -3.06821 -0.99349 -1.97343 0.10492 2.17964 -0.00306 -3.13616 3.11012 -0.02298 -0.08847 -3.10824 3.03530 0.01554 3.11817 -0.04847 -0.00635 3.11019 0.94152 3.01358 -1.17597 -1.00562 1.06644 -3.12312 3.06507 -1.14606 0.94757 1.05256 -1.03834 -3.13412 3.08288 0.99198 -1.10380 -0.97730 -3.06820 1.11921 1.17514 -3.01363 -0.94122 -0.94885 1.14556 -3.06521 3.12240 -1.06638 1.00604 0.03488 -3.10453 -3.11645 0.02732 -2.45617 0.71770 0.56773 -2.54159 -0.01950 3.08366 -3.05461 0.04855 0.00070 3.13309 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0.00001 0.00001 0.00005 -0.00004 -0.00008 -0.00005 -0.00009 -0.00004 -0.00005 -0.00006 -0.00003 0.00007 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00010 -0.00003 -0.00019 0.00005 -0.00011 0.00004 -0.00016 0.00006 0.00009 -0.00008 -0.00011 0.00003 0.00007 -0.00008 0.00002 -0.00007 0.00004 0.00003 0.00006 0.00003 -0.00006 0.00003 -0.00006 -0.00004 -0.00010 0.00009 0.00001 0.00009 0.00005 -0.00005 -0.00001 -0.00010 0.00005 0.00006 0.00010 -0.00014 0.00010 0.00011 0.00002 -0.00019 -0.00015 0.00011 0.00003 -0.00004 0.00006 -0.00001 0.00003 0.00010 -0.00005 -0.00001 -0.00008 0.00001 -0.00002 -0.00003 0.00015 -0.00007 -0.00001 -0.00002 -0.00007 0.00010 0.00006 -0.00003 -0.00007 0.00000 -0.00011 0.00012 -0.00005 0.00004 0.00010 -0.00010 -0.00015 0.00016 -0.00001 -0.00008 0.00003 0.00004 -0.00011 -0.00008 0.00019 0.00041 0.00047 0.00051 0.00031 -0.00044 0.00007 -0.00012 -0.00055 -0.00074 0.00011 -0.00012 0.00087 0.00063 0.00147 0.00025 0.00083 -0.00039 -0.00048 -0.00050 -0.00054 -0.00137 -0.00138 -0.00143 -0.00185 0.00040 -0.00094 0.00130 -0.00132 -0.00137 -0.00128 -0.00218 -0.00223 -0.00215 0.00104 0.00066 -0.00153 -0.00028 0.00009 0.00009 0.00021 0.00034 0.00034 0.00046 -0.00017 0.00022 -0.00039 -0.00001 -0.00024 -0.00036 0.00000 -0.00012 0.00027 0.00032 0.00004 0.00009 -0.00008 -0.00001 0.00003 -0.00004 0.00003 0.00007 -0.00024 -0.00018 -0.00013 -0.00007 0.00004 0.00000 -0.00013 -0.00001 -0.00006 0.00002 0.00014 0.00009 -0.00017 -0.00017 -0.00007 -0.00002 -0.00003 0.00007 -0.00022 -0.00023 -0.00013 0.00083 0.00010 0.00039 -0.00033 0.00212 -0.00006 0.00224 0.00007 0.00006 0.00014 -0.00004 0.00005 0.00011 0.00008 0.00006 0.00003 0.00011 0.00010 0.00002 0.00000 -0.00019 -0.00018 -0.00016 -0.00015 3.43521 2.89514 2.60254 2.40730 2.39577 2.64779 2.70807 2.66308 2.80574 2.61804 2.78893 2.66922 2.52719 2.82932 2.65530 2.07869 2.09360 2.69828 2.68041 2.91316 2.90548 2.91303 2.79629 2.87834 2.68321 2.05401 2.65724 2.06803 2.08692 2.08904 2.08066 2.08478 2.08475 2.08779 2.08057 2.08906 2.08688 2.08968 2.08753 2.07914 2.64859 2.06611 2.66417 2.06597 2.11626 2.18841 1.86577 2.22840 2.13615 2.05557 2.09142 1.84067 2.09115 1.84313 2.34858 1.93406 1.89744 1.91524 1.88793 1.93327 1.89493 2.12937 2.05537 2.09832 1.90678 1.77301 1.90596 1.94864 1.96900 1.94969 1.92586 2.18333 2.17396 2.21884 2.06409 1.99455 2.13470 2.07477 2.07330 1.94934 2.14089 2.19177 2.18847 1.95485 2.13987 2.11113 2.08563 2.08615 1.92740 1.90536 1.94112 1.88678 1.90469 1.89745 1.93001 1.92891 1.91765 1.88855 1.89903 1.89899 1.94040 1.90541 1.92731 1.89838 1.90423 1.88712 1.93112 1.92092 1.88884 1.89889 1.90339 1.92069 2.10304 2.05947 2.12002 2.06757 2.10728 2.10830 2.08382 2.07728 2.12208 1.07642 3.13706 -1.08463 0.00646 -3.13362 0.06052 -3.10459 -3.11617 0.00191 -0.67130 2.48746 2.51273 -0.61170 0.00009 3.09222 3.10553 -0.08553 -1.19989 3.01068 0.94061 1.93209 -0.14052 -2.21059 -3.05733 0.05307 0.09406 -3.07872 1.15050 -0.94873 -3.04824 -2.00044 2.18351 0.08400 0.00328 3.13594 -0.00203 -3.09243 1.13671 -3.06812 -0.99329 -1.97309 0.10527 2.18010 -0.00323 -3.13595 3.10972 -0.02300 -0.08871 -3.10860 3.03531 0.01541 3.11844 -0.04816 -0.00631 3.11028 0.94144 3.01356 -1.17595 -1.00566 1.06646 -3.12305 3.06483 -1.14624 0.94744 1.05249 -1.03830 -3.13412 3.08275 0.99196 -1.10386 -0.97727 -3.06806 1.11930 1.17497 -3.01380 -0.94129 -0.94887 1.14553 -3.06514 3.12217 -1.06660 1.00591 0.03570 -3.10443 -3.11606 0.02699 -2.45405 0.71764 0.56997 -2.54152 -0.01945 3.08380 -3.05466 0.04859 0.00080 3.13317 -3.11578 0.01659 -3.13118 0.01452 0.05011 -3.08738 3.14079 -0.00489 0.00843 -3.13725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000026 0.006186 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.529042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 11 16 14 16 8 10 15 9 14 21 12 15 9 12 25 26 13 17 18 19 20 16 14 22 27 23 28 29 30 31 32 33 34 35 36 37 38 39 40 24 41 24 42 1.8178 1.5321 1.3773 1.2739 1.2678 1.4011 1.433 1.4092 1.4847 1.3854 1.4759 1.4125 1.3373 1.4972 1.4051 1.1 1.1079 1.4278 1.4184 1.5416 1.5375 1.5416 1.4798 1.5232 1.4199 1.0869 1.4061 1.0944 1.1044 1.1055 1.101 1.1032 1.1032 1.1048 1.101 1.1055 1.1043 1.1058 1.1047 1.1002 1.4016 1.0934 1.4099 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 8 8 10 9 9 14 12 5 5 9 6 6 6 8 8 25 5 5 13 2 2 2 18 18 19 7 7 8 10 10 14 3 3 6 5 5 7 2 2 4 10 10 23 11 11 11 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 6 38 38 39 13 13 24 17 17 24 1 1 22 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 10 15 15 14 21 21 15 9 12 12 8 25 26 25 26 26 13 17 17 18 19 20 19 20 20 8 16 16 14 22 22 6 13 13 7 27 27 4 12 12 23 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 24 41 41 24 42 42 22 23 23 121.2641 125.3837 106.907 127.6757 122.4014 117.7723 119.8245 105.4673 119.8203 105.6019 134.5595 110.8179 108.7142 109.739 108.1677 110.7666 108.5683 122.0027 117.7671 120.2226 109.2541 101.5883 109.2092 111.6436 112.8151 111.704 110.3407 125.0983 124.559 127.1359 118.2609 114.2757 122.3035 118.8838 118.7856 111.6829 122.6627 125.5903 125.3982 111.9983 122.6033 120.9614 119.4946 119.5286 110.4301 109.1636 111.2204 108.1052 109.1349 108.7155 110.5821 110.5202 109.8649 108.21 108.807 108.805 111.1804 109.1659 110.4233 108.7704 109.1082 108.1242 110.6511 110.0538 108.2251 108.7965 109.0501 110.0533 120.5038 117.9898 121.4686 118.4676 120.7363 120.794 119.4005 119.024 121.5751 -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 = -0.0001|-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 = 0.0001 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 16 16 16 11 11 10 10 15 15 8 8 15 15 8 8 10 10 14 14 14 21 21 21 9 9 21 21 9 9 9 14 14 14 15 15 12 12 5 5 5 12 12 12 5 5 9 9 5 5 17 17 5 5 13 13 2 2 2 19 19 19 20 20 20 2 2 2 18 18 18 20 20 20 2 2 2 18 18 18 19 19 19 7 7 8 8 10 10 22 22 10 10 14 14 10 10 28 28 13 13 41 41 17 17 42 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 22 23 23 23 11 11 11 16 16 8 8 8 8 10 10 10 10 15 15 15 15 9 9 9 9 9 9 14 14 14 14 21 21 21 21 21 21 12 12 15 15 9 9 9 9 9 9 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 14 14 14 14 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 18 19 20 4 12 9 12 9 12 13 17 13 17 7 27 7 27 8 25 26 8 25 26 3 13 3 13 38 39 40 38 39 40 8 16 5 27 6 25 26 6 25 26 7 16 7 16 14 22 14 22 23 28 23 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 4 2 4 3 6 3 6 24 41 24 41 24 42 24 42 1 23 1 23 1 22 1 61.6509 179.7137 -62.1735 0.3528 -179.518 3.4638 -177.8731 -178.5115 0.1516 -38.4689 142.5279 143.9191 -35.0841 -0.0793 177.1568 177.886 -4.8779 -68.7211 172.5281 53.9243 110.7791 -7.9717 -126.5755 -175.0662 3.018 5.4436 -176.4723 65.9943 -54.2797 -174.5778 -114.4921 125.2339 4.9358 0.1283 179.6384 -0.0287 -177.1673 65.1236 -175.7957 -56.923 -113.0691 6.0115 124.8842 -0.1755 -179.6889 178.1966 -1.3167 -5.0692 -178.0891 173.91 0.8902 178.6579 -2.7773 -0.3638 178.201 53.9454 172.6652 -67.3784 -57.6176 61.1023 -178.9414 175.6157 -65.6644 54.292 60.3075 -59.4927 -179.5717 176.6363 56.8361 -63.2429 -55.995 -175.7951 64.1258 67.3305 -172.6685 -53.928 -54.3653 65.6358 -175.6238 178.9002 -61.0988 57.6417 1.9983 -177.8767 -178.5595 1.5656 -140.7282 41.1212 32.5284 -145.6222 -1.1174 176.6806 -175.0165 2.7814 0.0398 179.513 -178.5244 0.9487 -179.4096 0.826 2.8702 -176.8942 179.9652 -0.2695 0.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 0 329.65319999999974 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1.094358 8.901431 8.615710 8.515241 6.691760 3.908504 2.166008 3.413753 5.701043 4.495612 2.453030 0.000000 12.275423 2.705061 8.261571 3.536279 6.442590 6.537222 4.897408 5.501223 6.112990 7.777783 2.187410 4.403414 8.221476 7.576678 6.085580 3.311493 8.857360 1.104358 2.783936 3.521004 6.189137 9.629913 10.170823 10.495039 5.582719 7.094376 6.874723 8.782947 0.000000 13.523479 3.461989 9.540382 4.021750 7.670707 7.610110 6.132902 6.577627 7.011233 9.014231 2.172001 5.490005 9.456251 8.794798 7.386493 4.125037 10.080966 1.105489 2.792734 2.854461 7.185924 10.868194 11.406255 11.741031 6.271017 7.884660 8.237491 9.969350 1.788995 0.000000 11.973399 2.825476 7.876810 2.454583 6.327089 5.895126 5.190102 5.116737 5.349557 7.582380 2.194907 4.251924 7.880695 7.131481 6.307916 2.880219 8.749683 1.101033 3.509320 2.794820 5.435511 9.273519 10.012776 10.223691 4.565001 6.247956 7.266263 8.778171 1.796951 1.793179 0.000000 12.717323 2.602028 10.077275 4.714181 6.726184 8.136315 4.622923 6.097353 7.128315 8.139678 2.184892 4.723942 9.101272 9.057529 5.918857 3.922703 8.745797 3.506370 1.103216 2.773233 8.407641 10.461717 10.149033 10.913427 6.764153 7.749434 6.490044 8.238100 3.784303 3.812479 4.353824 0.000000 12.740625 2.593766 9.592225 4.707762 6.709022 7.849416 4.587005 6.089190 7.124687 8.135032 2.184093 4.707598 8.962888 8.730849 5.887402 3.912640 8.889232 2.777650 1.103198 3.506038 7.925873 10.352314 10.283936 10.928674 6.788237 7.941400 6.439481 8.504418 2.557370 3.123466 3.790683 1.787401 0.000000 13.942583 3.373854 10.730481 5.094633 7.891269 8.777273 5.878207 7.077064 7.914898 9.319956 2.176950 5.734832 10.110446 9.818681 7.214241 4.625499 10.097547 2.819657 1.104817 2.828017 8.750444 11.515023 11.496506 12.125745 7.374046 8.655193 7.864890 9.707447 3.166516 2.612064 3.827004 1.795432 1.795395 0.000000 11.917543 2.823583 8.687093 2.456905 6.333169 6.413132 5.217419 5.111104 5.338258 7.569283 2.194310 4.258924 8.086003 7.677072 6.330671 2.882589 8.518734 2.794694 3.509563 1.100984 6.378139 9.428787 9.792242 10.179980 4.496681 5.872738 7.311444 8.384626 3.795915 3.185380 2.569223 3.787610 4.352428 3.833226 0.000000 13.472821 3.461464 10.252926 4.023759 7.677239 8.038511 6.158573 6.574119 7.003017 9.003920 2.171978 5.496876 9.637548 9.265252 7.408313 4.127724 9.872546 2.854247 2.793821 1.105492 7.958208 11.008625 11.204856 11.702335 6.219610 7.576770 8.280841 9.608690 3.864737 2.696460 3.184654 3.115026 3.816210 2.621818 1.793758 0.000000 12.185401 2.703854 9.540675 3.540470 6.455237 7.318606 4.948981 5.494690 6.098206 7.758635 2.187251 4.417325 8.554795 8.433607 6.128145 3.317106 8.470039 3.520946 2.785113 1.104337 7.562424 9.884295 9.802932 10.425248 5.489661 6.530899 6.958087 8.108190 4.352228 3.864808 3.796248 2.553101 3.780927 3.178961 1.796596 1.789196 0.000000 8.062721 6.280471 3.485424 4.222168 5.065618 2.133586 6.164228 4.109809 2.869167 5.270849 6.988844 4.950057 4.498148 3.173951 6.182165 4.988318 6.633321 6.561059 8.390300 7.202217 1.105838 5.413960 7.277493 6.729880 2.599266 3.413899 7.107816 7.340804 6.650303 7.408880 5.624693 8.834206 8.473498 9.105168 6.360460 8.009480 7.693008 0.000000 8.462631 5.015845 3.642114 3.350837 4.385826 2.125204 4.995353 3.401665 2.774029 4.956247 5.766008 3.881985 4.500338 3.229655 5.202900 3.870241 6.372460 5.238766 7.050030 6.309403 1.104661 5.681426 7.248264 6.930775 2.541555 3.752394 6.125741 6.933557 5.124764 6.155146 4.436903 7.576094 6.978589 7.794422 5.660848 7.131878 6.871430 1.797319 0.000000 7.529714 6.662451 2.316041 5.045039 4.887101 2.098647 6.083444 4.292235 3.443862 4.953548 7.530852 5.147104 4.031952 2.515723 5.918669 5.477771 6.321462 7.019708 8.767043 8.070774 1.100230 4.872066 6.883295 6.242641 3.615585 4.133555 6.681684 7.108019 6.821267 7.930095 6.230999 9.247571 8.622676 9.551115 7.394565 8.918257 8.567958 1.796557 1.806730 0.000000 2.938396 8.835817 2.474208 7.672077 4.655136 3.851385 6.876266 5.185596 4.645922 3.427183 10.161825 6.524631 2.160740 2.594605 5.866842 7.645831 3.906826 10.273344 11.182385 10.553235 4.856079 1.093352 3.449136 2.181691 5.606296 4.349983 6.106052 5.001132 10.110109 11.337594 9.682573 11.240095 11.047127 12.186809 9.977887 11.604231 10.587482 5.278056 5.757926 4.640845 0.000000 2.924755 8.984653 6.077359 8.734451 4.618332 6.357331 6.381616 5.830210 6.206573 3.450983 10.485694 6.761484 3.953917 5.465885 5.097189 8.182712 2.178021 11.162841 11.076880 10.831246 7.789942 3.443735 1.093276 2.182019 7.257989 5.708601 4.715795 2.504318 11.025934 12.249814 10.918552 10.730068 10.951072 12.167525 10.577676 11.933191 10.450531 8.352648 8.319650 7.975120 4.353722 0.000000 0.5598682 0.0956289 0.0856526 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= 262 263 263 263 266 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 13973 LenP2D= 43552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 265 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1506.69178706353 -1506.34091130664 0.350875756890 -1506.87206522344 -0.531153916803 -1507.04800372759 -0.175938504145 -1507.13565845010 -0.087654722511 -1507.17205473695 -0.036396286846 -1507.17614578577 -0.004091048828 -1507.17702724250 -0.000881456727 -1507.17717608050 -0.000148838002 -1507.17718849539 -0.000012414888 -1507.17746755069 -0.000279055304 -1507.17747093532 -0.000003384621 -1507.17746780243 0.000003132881 -1507.17747283029 -0.000005027853 -1507.17747304359 -0.000000213306 -1507.17747305482 -0.000000011224 -1507.17747305606 -0.000000001240 -1507.17747305613 -0.000000000071 -1507.17747305604 0.000000000087 -1507.17747306 19 1.501894307101e+03 -7.869399876527e+03 2.693082631333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. 4.24832267e-01 5.66081508e-01 8.39952418e-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 17 8 8 8 7 7 7 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 -0.047254590 -0.002648539 0.006957653 0.000092552 0.018744647 -0.011817012 -0.035538905 -0.038062871 -0.048821614 -0.001138361 -0.057649085 0.036226244 0.006494840 0.003402191 -0.003633659 0.009476519 -0.001693076 -0.006496011 0.000287594 0.009519746 -0.006214237 0.004625858 0.004004762 -0.001266939 -0.000774015 -0.004904390 0.017955971 0.012224980 0.006926525 0.001154723 0.000135275 0.005227433 -0.003244012 -0.007932391 0.004171118 -0.002212463 0.004811947 -0.004386394 0.003492282 0.032165522 0.021857122 0.042357054 0.001740971 -0.017921187 0.012261977 -0.013827389 0.038305537 -0.023139673 0.004772741 0.003813567 -0.001392889 -0.001611845 -0.013115537 -0.001366953 0.005708852 0.004650994 -0.003259878 -0.001053838 -0.004464295 0.012640872 -0.006125619 -0.005803300 -0.001068604 -0.003545050 -0.006278555 -0.001338809 -0.002950021 0.008588969 0.000163452 0.026268408 0.000111510 -0.003907756 -0.012908784 0.007379046 -0.009000009 0.001793820 -0.000096907 -0.004497580 -0.001793813 0.003153625 -0.002853902 0.001694331 0.001025039 0.000765491 -0.000415769 0.002931851 -0.005450371 0.007316442 0.000556412 0.000663441 0.000562351 0.000606302 0.001557824 -0.001108460 0.001721912 0.003955065 -0.001434811 -0.002749386 -0.003118765 0.007204582 -0.002212218 0.001074265 0.000433174 -0.001054183 -0.001320538 0.007209266 -0.000663502 -0.001308142 -0.000235557 0.006203601 -0.000297852 0.001442453 -0.000035094 0.001428970 0.001857107 0.002639896 0.000544466 0.000150339 0.005645201 0.004057857 0.001900618 0.002127884 -0.000638305 -0.000721327 0.000423630 0.000408365 0.057649085 0.013113863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1507.19659969288 -1507.19661544123 -0.000015748351 -1507.19661403082 0.000001410403 -1507.19661559306 -0.000001562237 -1507.19661562319 -0.000000030127 -1507.19661562996 -0.000000006775 -1507.19661563093 -0.000000000965 -1507.19661563096 -0.000000000036 -1507.19661563099 -0.000000000026 -1507.19661563 9 1.500971583330e+03 -7.814222153973e+03 2.666013796306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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 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0.23017 0.10039 0.12523 1.17433 0.81395 0.75896 0.35661 0.80482 0.94793 0.83359 -0.01384 -0.20459 0.18248 1.17463 0.81393 0.75746 0.44405 0.65160 0.89656 0.90648 0.02408 -0.00207 0.00222 1.17427 0.81387 0.74753 0.51663 0.91054 0.84655 0.85541 0.06104 0.08422 0.18535 1.17435 0.81384 0.75269 0.47594 0.91640 0.89159 0.79429 -0.07197 -0.10764 0.22659 1.17448 0.81398 0.78503 0.24972 0.83552 0.87242 0.79419 0.07293 0.11095 0.13493 1.17437 0.81418 0.77759 0.43899 0.85928 0.87087 0.85228 0.12763 0.15183 0.19603 1.17457 0.81377 0.79902 0.26062 0.86874 0.82619 0.76520 0.04153 0.08796 0.13399 1.17435 0.81405 0.75210 0.54901 0.92289 0.92672 0.77666 0.05025 0.13626 0.23989 1.17423 0.81430 0.72489 0.70177 0.92630 0.88031 0.91392 0.21288 0.15983 0.20529 1.17424 0.81425 0.72711 0.69728 0.90438 0.89004 0.92119 0.18069 0.16727 0.21961 1.17423 0.81430 0.72491 0.70155 0.92515 0.94013 0.85523 0.21073 0.24278 0.12369 1.17424 0.81436 0.73384 0.70843 0.93291 0.80401 0.95553 0.18212 0.10728 0.21247 1.17437 0.81394 0.75356 0.57488 0.91250 0.95047 0.75349 0.06626 0.10526 0.19461 1.17438 0.81406 0.75446 0.54169 0.91930 0.93053 0.76493 0.03355 0.06798 0.21912 1.17448 0.81397 0.74731 0.67304 0.76047 0.95476 0.82563 -0.04503 -0.01618 0.24724 0.50233 0.19639 0.50919 0.22477 0.51118 0.21170 0.51256 0.22600 0.50884 0.26543 0.50870 0.27823 0.50742 0.22955 0.50914 0.25847 0.50897 0.25700 0.50893 0.29126 0.50734 0.22870 0.50870 0.27859 0.50894 0.26637 0.51030 0.25587 0.50946 0.24314 0.50336 0.21989 0.50439 0.19300 0.51019 0.22442 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 Cl O O O N N N 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 -0.032231 -0.260679 -0.279001 -0.299494 -0.272476 -0.113634 -0.023120 0.361915 -0.574182 0.345758 0.331064 -0.195418 0.133921 0.155842 -0.263056 0.228400 -0.342177 -0.713722 -0.696076 -0.712697 -0.625189 -0.299341 -0.220006 -0.135689 0.301286 0.266041 0.277124 0.261435 0.225729 0.213064 0.263027 0.232386 0.234031 0.199817 0.263958 0.212710 0.224698 0.233835 0.247404 0.276753 0.302604 0.265389 0.00000 7.87919463e-01 6.49017259e-01 8.29122256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0027 1.6496 2.1074 3.3426 -147.0935 -143.8792 -150.5459 -15.0242 -4.9323 -2.3840 0.0794 3.2937 -3.3730 -15.0242 -4.9323 -2.3840 307.3861 19.1490 -10.1826 11.7827 35.4617 10.4483 41.2967 3.4446 8.6710 26.7365 -12732.5578 -2018.7458 -547.9434 60.9327 6.8927 -56.7606 -35.1542 17.0893 -21.1327 -2577.0011 -2349.7300 -460.5043 -5.5329 -30.1423 28.0225 0 -1507.1966156 6.014E-9 5.083E-5 0.0589949,2.4487549,-2.5077498,-11.1701546,-3.667061,-1.772482 C01 [X(C17H18Cl1N3O3)] 0.7879195 0.6490173 0.8291223 @ -0.000012925 -0.000004815 0.000004917 -0.000017252 -0.000073535 0.000070561 0.000079397 0.000108856 -0.000030032 0.000025039 0.000149608 -0.000065402 -0.000050911 -0.000066159 -0.000125546 0.000034261 -0.000052604 -0.000067561 0.000028096 -0.000084406 -0.000144320 0.000086176 0.000029252 0.000088323 0.000010145 0.000048165 0.000001690 -0.000047506 0.000001390 -0.000038874 -0.000002803 -0.000014548 -0.000007726 -0.000043146 0.000034781 0.000022559 -0.000034159 0.000006028 -0.000082700 -0.000141923 -0.000109110 0.000171230 -0.000008232 0.000085037 0.000187831 0.000068831 -0.000082077 0.000007174 0.000087128 -0.000008533 0.000006100 0.000018676 0.000062277 0.000029909 0.000000912 -0.000037341 0.000026322 -0.000011041 0.000024609 -0.000079939 0.000019516 0.000028258 0.000012039 -0.000023263 -0.000055533 0.000000573 -0.000101705 -0.000015920 0.000012496 0.000120463 0.000047542 -0.000001332 -0.000002762 -0.000003184 0.000008242 -0.000010487 0.000000147 0.000003477 0.000019409 0.000003763 0.000011351 -0.000005226 -0.000001004 -0.000006487 -0.000006258 -0.000013873 0.000007373 -0.000015978 -0.000006672 -0.000007879 -0.000010738 -0.000008357 -0.000005669 -0.000003372 0.000006593 -0.000009263 -0.000003879 0.000008665 -0.000001543 -0.000002969 0.000019785 -0.000012289 -0.000013917 -0.000007521 0.000010957 -0.000016115 -0.000004356 0.000013166 -0.000004184 -0.000014655 0.000006886 -0.000008417 0.000006564 -0.000008418 -0.000001899 -0.000001180 -0.000008219 -0.000001509 -0.000008342 0.000002566 -0.000001174 0.000010342 0.000006134 0.000005702 -0.000007937 -0.000008680 329.65319999999974 AuxInfo=1/0/N:18,19,20,21,23,17,22,9,15,24,13,10,8,12,14,16,11,1,7,6,5,3,4,2/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:42ClOO1O1NNN2C3CC3CC3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s5;s2;s7s8;s10;s3s6s13;s5s7;s2s4s12;s10;s11;s11;s11;s6;s13;s17;s1s22s23;s9;s9;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000192352 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.65319999999974 0 1 AuxInfo=1/0/N:18,19,20,21,23,17,22,9,15,24,13,10,8,12,14,16,11,1,7,6,5,3,4,2/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:42ClOO1O1NNN2C3CC3CC3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s5;s2;s7s8;s10;s3s6s13;s5s7;s2s4s12;s10;s11;s11;s11;s6;s13;s17;s1s22s23;s9;s9;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4066.inp" -scrdir="/scratch/" chk=000192352-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 000192352 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 35 16 16 16 14 14 14 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 15.9949146 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 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 0 2 2 2 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 (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| 0.000223 0.000054 0.027570 0.008566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.0401636418 284 660 284 91 91 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 42 42 42 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 0 329.65319999999974 AuxInfo=1/0/N:18,19,20,21,23,17,22,9,15,24,13,10,8,12,14,16,11,1,7,6,5,3,4,2/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:42ClOO1O1NNN2C3CC3CC3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s5;s2;s7s8;s10;s3s6s13;s5s7;s2s4s12;s10;s11;s11;s11;s6;s13;s17;s1s22s23;s9;s9;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.599237 0.000000 5.321667 7.536096 0.000000 9.799891 2.351003 6.250005 0.000000 6.057331 4.568703 4.245472 4.300685 0.000000 6.433471 5.560049 2.329918 4.016798 3.064574 0.000000 8.215209 2.810764 6.063930 3.714054 2.273102 4.575590 0.000000 6.999819 3.704546 4.315943 2.961454 1.401113 2.454812 2.312884 0.000000 6.810087 4.641722 3.689176 3.098692 2.508226 1.484705 3.794659 1.497228 0.000000 4.625738 5.984490 3.675442 5.469807 1.433019 3.162929 3.656726 2.518316 2.979245 0.000000 12.043392 1.532102 8.713400 2.919905 6.053920 6.667316 4.335701 5.071302 5.780287 7.451467 0.000000 8.234364 2.369255 5.487357 2.412219 2.235291 3.616921 1.412515 1.405137 2.677382 3.628039 3.824386 0.000000 4.119187 6.748315 2.411948 5.811226 2.502196 2.504333 4.728151 3.100211 2.916370 1.427838 8.127744 4.405481 0.000000 5.242263 6.536156 1.273915 5.272831 3.108690 1.385401 5.015393 3.122771 2.515565 2.642865 7.769893 4.383649 1.523178 0.000000 6.970605 4.107447 5.401196 4.591194 1.409245 4.285614 1.337316 2.257774 3.679352 2.551096 5.639146 2.188870 3.768562 4.370146 0.000000 9.550978 1.377275 6.349768 1.267830 3.669712 4.260521 2.566807 2.554020 3.298664 5.007849 2.536625 1.479754 5.614697 5.315638 3.621069 0.000000 4.093612 6.857361 4.804945 6.611914 2.441197 4.551000 4.302622 3.687253 4.257631 1.418436 8.359387 4.597829 2.467710 3.912602 3.043220 6.028790 0.000000 12.430885 2.506322 8.519488 3.075128 6.573979 6.589006 5.086207 5.494847 5.985428 7.915874 1.541619 4.409573 8.369193 7.743980 6.314577 3.077065 8.990804 0.000000 12.876749 2.378609 9.801164 4.361277 6.823041 7.878808 4.778403 6.070800 7.002193 8.254320 1.537543 4.701976 9.084868 8.862438 6.113278 3.705783 9.010079 2.547375 0.000000 12.378454 2.505571 9.274576 3.077917 6.581260 7.057123 5.115573 5.490943 5.976460 7.904734 1.541555 4.417748 8.564008 8.250108 6.338805 3.080603 8.767756 2.568265 2.548233 0.000000 7.643904 5.813187 2.809802 4.039793 4.334528 1.475852 5.422021 3.503539 2.534661 4.591212 6.666739 4.335033 3.869414 2.476139 5.383919 4.562464 5.994478 6.258592 7.966814 7.093169 0.000000 2.787495 8.149919 2.809962 7.181557 3.775748 3.665973 6.023285 4.486547 4.185740 2.444345 9.537403 5.794260 1.419924 2.472777 4.941249 7.018855 2.814316 9.783938 10.481807 9.932454 4.902573 0.000000 2.789059 8.235161 5.020053 7.835259 3.743214 5.277297 5.698021 4.909911 5.205895 2.457905 9.727999 5.939954 2.860694 4.373687 4.421747 7.348529 1.406115 10.311977 10.411005 10.099497 6.702049 2.453878 0.000000 1.817770 8.784471 4.172137 8.059669 4.239724 4.895074 6.412166 5.209021 5.152021 2.807970 10.235417 6.420995 2.449686 3.785660 5.190839 7.754259 2.419667 10.645632 11.059905 10.605037 6.217864 1.401576 1.409869 0.000000 7.850010 4.288868 4.436244 2.330778 3.397097 2.112422 4.162631 2.116295 1.099991 4.051288 5.200308 2.828496 3.995121 3.395093 4.367833 2.914661 5.298994 5.311528 6.554114 5.253910 2.544256 5.232649 6.277676 6.225870 0.000000 6.261738 5.395927 3.982745 3.880240 2.804949 2.131388 4.377263 2.155307 1.107881 2.896453 6.536669 3.396014 2.809838 2.790261 4.075494 4.086615 3.964982 6.883420 7.740178 6.545995 3.301581 3.854829 4.759831 4.690437 1.792626 0.000000 6.823875 4.960799 5.890566 5.657749 2.195633 5.123146 2.159122 3.295571 4.649875 2.881367 6.475372 3.247279 4.163546 4.969451 1.086948 4.637482 2.930764 7.186244 6.761438 7.233424 6.260560 5.130412 4.207105 5.139877 5.411697 4.953230 0.000000 4.954889 6.609416 5.769505 6.694388 2.644273 5.268898 3.983898 3.908176 4.748193 2.176712 8.115138 4.530960 3.455348 4.810895 2.766924 5.959292 1.094358 8.901430 8.615709 8.515240 6.691759 3.908504 2.166009 3.413753 5.701043 4.495612 2.453030 0.000000 12.275424 2.705061 8.261572 3.536280 6.442590 6.537222 4.897408 5.501224 6.112990 7.777783 2.187410 4.403414 8.221476 7.576679 6.085579 3.311493 8.857360 1.104358 2.783935 3.521003 6.189137 9.629913 10.170824 10.495039 5.582719 7.094377 6.874723 8.782947 0.000000 13.523479 3.461989 9.540382 4.021750 7.670706 7.610110 6.132902 6.577627 7.011233 9.014230 2.172001 5.490005 9.456252 8.794798 7.386493 4.125037 10.080966 1.105489 2.792734 2.854461 7.185923 10.868195 11.406256 11.741031 6.271016 7.884660 8.237491 9.969350 1.788994 0.000000 11.973400 2.825476 7.876811 2.454583 6.327089 5.895127 5.190102 5.116738 5.349557 7.582380 2.194907 4.251924 7.880695 7.131481 6.307915 2.880219 8.749684 1.101033 3.509319 2.794819 5.435511 9.273520 10.012777 10.223690 4.565001 6.247957 7.266263 8.778171 1.796951 1.793178 0.000000 12.717323 2.602029 10.077276 4.714181 6.726183 8.136315 4.622923 6.097354 7.128315 8.139677 2.184892 4.723942 9.101273 9.057529 5.918857 3.922703 8.745798 3.506370 1.103216 2.773233 8.407641 10.461717 10.149033 10.913427 6.764153 7.749435 6.490044 8.238099 3.784304 3.812480 4.353824 0.000000 12.740625 2.593766 9.592225 4.707762 6.709021 7.849416 4.587006 6.089190 7.124687 8.135031 2.184093 4.707597 8.962887 8.730848 5.887402 3.912640 8.889232 2.777650 1.103198 3.506038 7.925872 10.352315 10.283936 10.928673 6.788236 7.941400 6.439481 8.504417 2.557369 3.123466 3.790683 1.787401 0.000000 13.942582 3.373854 10.730481 5.094633 7.891268 8.777273 5.878207 7.077064 7.914898 9.319955 2.176949 5.734832 10.110446 9.818681 7.214241 4.625498 10.097547 2.819657 1.104817 2.828016 8.750443 11.515023 11.496506 12.125744 7.374046 8.655193 7.864890 9.707446 3.166516 2.612064 3.827003 1.795432 1.795395 0.000000 11.917544 2.823583 8.687094 2.456905 6.333169 6.413133 5.217419 5.111105 5.338258 7.569282 2.194309 4.258924 8.086004 7.677072 6.330671 2.882589 8.518735 2.794693 3.509562 1.100983 6.378139 9.428787 9.792243 10.179980 4.496681 5.872739 7.311444 8.384626 3.795914 3.185379 2.569222 3.787610 4.352427 3.833225 0.000000 13.472820 3.461463 10.252926 4.023759 7.677238 8.038511 6.158573 6.574119 7.003016 9.003919 2.171977 5.496875 9.637548 9.265251 7.408312 4.127724 9.872546 2.854246 2.793820 1.105492 7.958207 11.008625 11.204856 11.702334 6.219610 7.576770 8.280840 9.608689 3.864737 2.696460 3.184653 3.115026 3.816209 2.621818 1.793757 0.000000 12.185401 2.703855 9.540676 3.540471 6.455237 7.318607 4.948981 5.494691 6.098207 7.758635 2.187251 4.417325 8.554795 8.433608 6.128145 3.317106 8.470039 3.520946 2.785113 1.104338 7.562425 9.884296 9.802933 10.425247 5.489661 6.530899 6.958087 8.108190 4.352228 3.864809 3.796248 2.553101 3.780927 3.178960 1.796596 1.789196 0.000000 8.062721 6.280471 3.485425 4.222168 5.065618 2.133586 6.164228 4.109809 2.869167 5.270849 6.988844 4.950057 4.498148 3.173952 6.182164 4.988318 6.633321 6.561059 8.390300 7.202217 1.105838 5.413960 7.277493 6.729880 2.599266 3.413899 7.107816 7.340803 6.650303 7.408879 5.624693 8.834206 8.473498 9.105167 6.360460 8.009479 7.693008 0.000000 8.462631 5.015845 3.642115 3.350837 4.385827 2.125205 4.995353 3.401665 2.774029 4.956247 5.766008 3.881986 4.500339 3.229655 5.202900 3.870242 6.372460 5.238765 7.050029 6.309402 1.104660 5.681427 7.248265 6.930775 2.541555 3.752395 6.125741 6.933557 5.124764 6.155146 4.436903 7.576095 6.978589 7.794422 5.660848 7.131877 6.871431 1.797319 0.000000 7.529714 6.662451 2.316041 5.045040 4.887102 2.098647 6.083444 4.292235 3.443862 4.953548 7.530853 5.147105 4.031952 2.515723 5.918669 5.477772 6.321462 7.019708 8.767043 8.070774 1.100230 4.872067 6.883295 6.242640 3.615585 4.133556 6.681684 7.108019 6.821268 7.930095 6.231000 9.247572 8.622676 9.551116 7.394565 8.918257 8.567959 1.796557 1.806731 0.000000 2.938396 8.835816 2.474209 7.672077 4.655136 3.851385 6.876265 5.185595 4.645922 3.427183 10.161825 6.524631 2.160740 2.594606 5.866842 7.645831 3.906825 10.273343 11.182385 10.553235 4.856080 1.093351 3.449136 2.181690 5.606296 4.349982 6.106052 5.001131 10.110110 11.337594 9.682574 11.240095 11.047126 12.186809 9.977887 11.604231 10.587482 5.278056 5.757926 4.640845 0.000000 2.924755 8.984653 6.077359 8.734451 4.618332 6.357331 6.381616 5.830209 6.206573 3.450983 10.485694 6.761485 3.953916 5.465885 5.097189 8.182712 2.178021 11.162840 11.076879 10.831246 7.789942 3.443735 1.093276 2.182019 7.257989 5.708600 4.715796 2.504319 11.025934 12.249814 10.918552 10.730069 10.951072 12.167525 10.577676 11.933190 10.450531 8.352648 8.319650 7.975120 4.353721 0.000000 C17H18ClN3O3 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 0 329.65319999999974 AuxInfo=1/0/N:18,19,20,21,23,17,22,9,15,24,13,10,8,12,14,16,11,1,7,6,5,3,4,2/E:(1,2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,22.1,23.1/rA:42ClOO1O1NNN2C3CC3CC3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s5;s2;s7s8;s10;s3s6s13;s5s7;s2s4s12;s10;s11;s11;s11;s6;s13;s17;s1s22s23;s9;s9;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5598682 0.0956289 0.0856526 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= 17020 NPrTT= 86462 LenC2= 13973 LenP2D= 43552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 262 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1506.71372247122 -1506.04859601627 0.665126454944 -1506.79454211402 -0.745946097750 -1507.10015221334 -0.305610099316 -1507.13232055754 -0.032168344203 -1507.19214687259 -0.059826315047 -1507.19541062692 -0.003263754331 -1507.19606484536 -0.000654218439 -1507.19630658121 -0.000241735855 -1507.19632792694 -0.000021345724 -1507.19661342245 -0.000285495509 -1507.19661505657 -0.000001634125 -1507.19661297366 0.000002082910 -1507.19661788247 -0.000004908807 -1507.19661825092 -0.000000368447 -1507.19661827251 -0.000000021596 -1507.19661827379 -0.000000001278 -1507.19661827389 -0.000000000101 -1507.19661827395 -0.000000000058 -1507.19661827397 -0.000000000017 -1507.19661827 20 1.500971523622e+03 -7.814222196302e+03 2.666013890764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 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= 710000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 6.65D+02 1.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.93D+02 2.51D+00. 126 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 7.57D-01 1.34D-01. 126 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.16D-03 3.17D-03. 97 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.08D-07 3.11D-05. 18 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.95D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.17D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.343 -8.258 213.533 2.016 5.604 132.946 590.590 4.570 427.377 -3.925 23.243 238.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6339.300S 2017-10-19T04:15:54.000+02:00 -100.71832 -18.79756 -18.75551 -18.74260 -14.09328 -14.05212 -14.01192 -10.03338 -10.01615 -9.99376 -9.98921 -9.97553 -9.97541 -9.97077 -9.96422 -9.95909 -9.95063 -9.94869 -9.94836 -9.94207 -9.93130 -9.88723 -9.88717 -9.88715 -9.19729 -7.02319 -7.00931 -7.00884 -1.00002 -0.97161 -0.95753 -0.92396 -0.87368 -0.85626 -0.82705 -0.78126 -0.74447 -0.73632 -0.72703 -0.69607 -0.67147 -0.65596 -0.62723 -0.62661 -0.61739 -0.60551 -0.58827 -0.55416 -0.54223 -0.53421 -0.49942 -0.48064 -0.47188 -0.46156 -0.45105 -0.44736 -0.43318 -0.43068 -0.42642 -0.41700 -0.41374 -0.40683 -0.40599 -0.39078 -0.38620 -0.38395 -0.38080 -0.37577 -0.36666 -0.36256 -0.36064 -0.35354 -0.34396 -0.34317 -0.34051 -0.33973 -0.32322 -0.31674 -0.30721 -0.30679 -0.28554 -0.28333 -0.27720 -0.26609 -0.25288 -0.24255 -0.23627 -0.22820 -0.22319 -0.21898 -0.21373 -0.09558 -0.08625 -0.06845 -0.03489 -0.02850 -0.01564 0.04248 0.04668 0.06076 0.07482 0.08033 0.08102 0.08443 0.09807 0.10080 0.11327 0.11436 0.12001 0.12059 0.12455 0.12594 0.13138 0.13554 0.13928 0.14650 0.15307 0.15967 0.16066 0.16231 0.16777 0.17047 0.17773 0.18029 0.18886 0.19206 0.19635 0.20004 0.20399 0.20752 0.21216 0.22182 0.22737 0.24047 0.24519 0.25260 0.26114 0.26302 0.26960 0.27039 0.27435 0.27815 0.27975 0.28542 0.29165 0.29565 0.29895 0.30543 0.31189 0.31582 0.32352 0.32777 0.33159 0.33726 0.34421 0.35270 0.35611 0.36489 0.36858 0.36978 0.37365 0.37581 0.37911 0.38728 0.39062 0.40253 0.40483 0.41420 0.41584 0.43472 0.44136 0.44781 0.45301 0.45887 0.46146 0.46839 0.47504 0.48859 0.49074 0.50453 0.51061 0.51250 0.52313 0.53391 0.53684 0.54539 0.55708 0.58135 0.58338 0.59218 0.59944 0.61939 0.63412 0.65743 0.66095 0.68018 0.68319 0.70201 0.70860 0.72432 0.73384 0.75668 0.77086 0.77530 0.78741 0.80979 0.81964 0.82680 0.84541 0.85318 0.86612 0.87960 0.88745 0.89887 0.91570 0.93412 0.94080 0.94518 0.95154 0.96250 0.97206 0.98165 1.00058 1.00508 1.02352 1.03746 1.04467 1.06882 1.06999 1.07651 1.10024 1.10362 1.12357 1.12954 1.13302 1.13729 1.15342 1.16204 1.17241 1.18108 1.19181 1.20707 1.23429 1.24860 1.25298 1.27852 1.29416 1.31493 1.35089 1.40880 1.44638 1.46157 1.50270 1.69125 1.71473 1.80411 5.86145 5.89372 5.89599 8.80156 22.24216 22.36964 22.46074 22.48283 22.48781 22.54177 22.54355 22.56867 22.57932 22.61746 22.62315 22.62997 22.64333 22.64993 22.66637 22.71953 22.75091 31.47397 31.49092 31.54592 41.55214 41.55721 41.56651 217.70452 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 Cl O O O N N N 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 -0.032242 -0.260673 -0.279009 -0.299523 -0.272497 -0.113689 -0.023101 0.361877 -0.574133 0.345821 0.330969 -0.195469 0.133825 0.155949 -0.263043 0.228489 -0.342170 -0.713687 -0.696041 -0.712682 -0.625191 -0.299329 -0.220003 -0.135695 0.301287 0.266039 0.277112 0.261435 0.225725 0.213065 0.263022 0.232379 0.234026 0.199810 0.263958 0.212712 0.224700 0.233833 0.247402 0.276750 0.302601 0.265392 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 Cl O O O N N N C C C C C C C C C C C C C C C C C -0.032242 -0.260673 -0.279009 -0.299523 -0.272497 -0.113689 -0.023101 0.361877 -0.006807 0.345821 0.330969 -0.195469 0.133825 0.155949 0.014069 0.228489 -0.080735 -0.011876 -0.029825 -0.011313 0.132794 0.003272 0.045389 -0.135695 0.00000 -7.71813645e-01 -6.75833508e-01 8.22787177e-01 3.64343078e+02 -8.25816338e+00 2.13533079e+02 2.01635614e+00 5.60401269e+00 1.32946091e+02 -5.2015 -0.0014 -0.0012 -0.0007 2.1775 5.8630 23.2075 25.1730 44.7943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1842 25.1166 44.7897 62.8663 77.1975 87.2235 98.2244 113.2801 121.2661 144.5794 150.7698 170.7263 176.7644 194.3345 217.5663 234.4666 236.3993 248.3648 262.8539 278.9995 309.2730 327.6299 335.5985 343.3666 369.3808 382.5386 390.1444 402.3813 412.2568 439.4563 449.0761 459.0773 504.8791 511.7172 555.6950 579.9100 632.5997 651.0124 654.2549 678.1718 698.3791 713.5424 733.5629 755.6981 769.1985 781.0616 788.5898 800.3498 820.4983 826.0556 905.6518 912.7261 917.0992 920.2240 924.6278 955.1886 956.1354 967.8746 1029.6293 1033.3503 1036.4766 1064.2137 1089.0296 1098.5521 1122.0005 1135.9306 1154.9382 1181.1005 1183.1664 1213.6338 1242.4967 1246.2083 1256.2438 1267.3405 1271.7807 1280.3279 1324.5341 1342.4557 1366.5953 1373.7746 1374.5675 1378.1817 1388.9646 1400.5812 1405.2896 1421.1340 1444.5405 1446.5402 1467.0569 1467.2769 1467.9751 1469.5643 1473.8988 1477.8383 1479.1269 1488.8665 1501.8268 1548.7955 1562.2808 1577.7030 1582.3597 1604.3545 2983.3976 2985.6769 2990.4968 2992.2015 2997.2359 3066.8332 3082.3180 3085.3275 3098.0704 3103.1720 3103.6862 3115.3785 3119.2754 3125.5276 3153.7498 3176.5335 3179.4606 3239.6979 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