Gaussian 09 GINC-KIMIK2067 CBGUSER 000267020 EM64L-G09RevD.01 3-Mar-2018 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 387.13489999999973 0 1 AuxInfo=1/0/N:24,25,26,27,9,20,21,22,23,10,11,16,17,14,15,18,19,12,13,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.1,27.1/rA:45ClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s3s5s10;s4s6s11;;;s7s14;s8s15;s1s14;s2s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16797.inp" -scrdir="/scratch/" chk=000267020.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 000267020 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 35 35 16 16 14 14 14 14 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 0 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 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 R46 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 18 19 12 13 7 12 34 8 13 35 16 17 10 11 28 29 12 30 31 13 32 33 16 18 20 17 19 21 36 37 22 23 24 38 25 39 26 40 27 41 26 42 27 43 44 45 1.7268 1.7277 1.2099 1.2057 1.3727 1.428 1.0275 1.3679 1.4328 1.0355 1.3054 1.3061 1.5352 1.5349 1.1108 1.111 1.5177 1.113 1.1117 1.5182 1.1114 1.1136 1.4759 1.4057 1.4058 1.4748 1.4054 1.4051 1.102 1.1018 1.395 1.3949 1.3977 1.0929 1.3974 1.0932 1.3988 1.0901 1.3986 1.0898 1.3984 1.0899 1.3988 1.0898 1.0897 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 8 8 13 5 6 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 3 3 5 4 4 6 16 16 18 17 17 19 7 7 14 8 8 15 1 1 14 2 2 15 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 34 34 13 35 35 16 17 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 5 10 10 6 11 11 18 20 20 19 21 21 14 36 36 15 37 37 14 22 22 15 23 23 24 38 38 25 39 39 26 40 40 27 41 41 26 42 42 27 43 43 24 44 44 25 45 45 118.3248 121.1288 120.5138 119.0069 121.2573 119.5606 118.9053 118.7377 114.3951 108.394 109.4783 109.4879 108.2596 106.5413 112.52 109.0137 109.1591 111.0512 109.2846 105.5627 111.266 109.7258 109.2153 108.3647 112.6995 105.3776 122.6479 125.389 111.9305 123.5366 124.8421 111.6159 120.3716 121.477 118.1457 120.1799 121.607 118.2116 118.2234 126.5341 115.2415 118.1604 126.3217 115.5169 119.688 118.3554 121.9554 119.4658 118.5833 121.9477 120.4079 119.3321 120.2574 120.3491 119.2965 120.3519 118.966 120.4218 120.612 118.9393 120.4145 120.646 120.3829 119.6596 119.9575 120.4157 119.6567 119.9274 120.1397 119.7336 120.1266 120.1317 119.7634 120.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 34 7 7 34 34 13 35 8 8 35 35 5 5 6 6 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 9 9 32 32 33 33 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 1 1 14 14 2 2 15 15 14 14 38 38 15 15 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 12 12 12 12 8 8 13 13 13 13 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 16 16 3 10 3 10 17 17 4 11 4 11 14 36 15 37 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 5 3 5 3 5 4 6 4 6 4 6 7 36 7 36 1 22 1 22 24 38 24 38 8 37 8 37 2 23 2 23 25 39 25 39 26 40 26 40 27 41 27 41 26 42 26 42 27 43 27 43 24 44 24 44 25 45 25 45 22 44 22 44 23 45 23 45 -176.2002 1.7342 1.1802 179.2047 -176.7675 1.2571 -176.7104 -1.5425 -8.8144 170.3745 175.9343 -4.8769 -179.9818 0.4023 178.9496 -0.6688 51.069 -72.5846 172.5719 173.5383 49.8846 -64.9588 -70.6214 165.725 50.8815 45.9831 165.898 -79.0588 -75.8893 44.0255 159.0688 168.3395 -71.7457 43.2976 14.0183 -163.9414 136.5315 -41.4282 -107.4131 74.6272 76.9323 -102.2439 -43.7861 137.0376 -160.0006 20.8232 144.3404 -36.0008 -36.5421 143.1167 -1.757 178.6512 179.0966 -0.4952 -178.6371 1.9442 0.4994 -178.9193 -142.834 36.8254 37.6325 -142.7081 1.8776 -178.7887 -178.5732 0.7605 178.8522 -1.7146 -0.6902 178.743 -179.4727 0.397 0.1243 179.994 179.0636 -0.7869 -0.2757 179.8737 -0.1427 179.9212 179.2706 -0.6655 0.1517 -179.9931 -179.2755 0.5797 0.2489 -179.8906 -179.6205 0.24 -0.2873 179.904 179.5628 -0.2458 -0.2404 179.8996 179.6955 -0.1645 0.349 -179.843 -179.5058 0.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 21321 NPrTT= 107572 LenC2= 17524 LenP2D= 52463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.92D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00350 0.00510 0.00575 0.00789 0.01024 0.01315 0.01401 0.01555 0.01646 0.01707 0.01745 0.01776 0.01995 0.02028 0.02047 0.02072 0.02077 0.02084 0.02099 0.02104 0.02107 0.02108 0.02112 0.02116 0.02118 0.02122 0.02133 0.02133 0.02156 0.02471 0.02700 0.03401 0.03631 0.03737 0.03793 0.04124 0.04702 0.04770 0.05443 0.05504 0.06281 0.08746 0.09381 0.09540 0.12654 0.12938 0.13448 0.15029 0.15508 0.15935 0.15991 0.15997 0.16000 0.16000 0.16001 0.16004 0.16005 0.16017 0.16149 0.17178 0.20302 0.21957 0.21992 0.22027 0.22090 0.22127 0.22366 0.22493 0.22661 0.22742 0.24355 0.24504 0.24799 0.24875 0.24988 0.25051 0.25222 0.25443 0.25846 0.27205 0.27346 0.28653 0.29488 0.30293 0.31792 0.32228 0.32346 0.32461 0.32503 0.32533 0.32553 0.33231 0.33478 0.33519 0.34344 0.34452 0.34599 0.34787 0.34820 0.34832 0.34843 0.34861 0.34919 0.35073 0.35337 0.40357 0.41021 0.41498 0.41561 0.41750 0.42071 0.42584 0.43173 0.44806 0.45164 0.45340 0.45631 0.45883 0.46070 0.46314 0.46878 0.49172 0.50523 0.53816 0.65672 0.66410 0.79397 1.00436 RFO step: Lambda=-2.98882466D-09. 1 2 0.00172277 0.00000054 0.00000028 0.00000000 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 R46 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 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 3.46963 3.47020 2.38442 2.37833 2.61399 2.65660 1.95128 2.60798 2.66776 1.95358 2.48985 2.49217 2.92296 2.94642 2.08854 2.08770 2.89985 2.09510 2.09556 2.89079 2.08641 2.08442 2.77293 2.68387 2.69799 2.77467 2.68397 2.69932 2.08999 2.08890 2.65792 2.65876 2.65507 2.06809 2.65577 2.06868 2.66928 2.06633 2.66925 2.06655 2.67784 2.06882 2.67832 2.06916 2.06912 2.06923 2.11056 2.10349 2.06860 2.11538 2.10672 2.05854 2.04406 2.04212 2.01016 1.87316 1.91329 1.90491 1.88003 1.87842 1.98803 1.91138 1.89869 1.90591 1.89667 1.85870 1.95934 1.89587 1.90223 1.87484 1.93945 1.89029 2.14363 2.17126 1.96809 2.15838 2.15973 1.96425 2.13102 2.10977 2.04239 2.13380 2.10911 2.04026 2.09620 2.14378 2.04320 2.09103 2.14476 2.04740 2.09995 2.04341 2.13982 2.09930 2.04289 2.14099 2.11624 2.04766 2.11929 2.11734 2.04501 2.12084 2.07730 2.09481 2.11107 2.07802 2.09419 2.11097 2.09688 2.09183 2.09447 2.09732 2.09126 2.09460 2.09374 2.08546 2.10398 2.09243 2.08610 2.10465 3.13765 -0.03983 -0.01237 3.10818 -3.11877 0.00178 -3.07047 -0.00709 -0.00400 3.09524 -3.06947 0.02977 3.12699 -0.01022 -3.13248 0.01206 0.91345 -1.22629 3.03189 3.03834 0.89860 -1.12641 -1.20957 2.93387 0.90887 0.74636 2.81705 -1.41000 -1.36129 0.70940 2.76553 2.88726 -1.32523 0.73090 0.24621 -2.87395 2.38895 -0.73121 -1.87334 1.28968 1.25866 -1.84055 -0.82439 2.35960 -2.88913 0.29485 3.13150 -0.01424 -0.01377 3.12367 -0.00516 3.13661 3.13998 -0.00143 -3.13760 0.00478 0.00050 -3.14031 -3.10887 0.02994 0.03542 -3.10896 0.00664 -3.13937 -3.13754 -0.00037 3.13914 -0.00006 0.00010 -3.13910 -3.14038 0.00122 0.00104 -3.14055 3.13827 -0.00299 0.00097 -3.14029 0.00080 3.14000 3.14158 -0.00241 -0.00046 -3.14021 3.13865 -0.00111 0.00032 -3.14054 -3.14128 0.00105 -0.00129 3.14010 3.13996 -0.00183 -0.00122 3.13963 -3.14042 0.00044 0.00106 -3.14033 3.14081 -0.00058 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00025 0.00021 0.00026 0.00023 0.00025 0.00022 -0.00024 -0.00021 -0.00021 -0.00019 -0.00022 -0.00019 -0.00003 -0.00017 -0.00003 -0.00017 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00016 -0.00010 -0.00022 -0.00016 -0.00006 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00010 -0.00005 0.00001 -0.00007 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00010 0.00017 0.00024 0.00013 0.00020 -0.00003 -0.00008 -0.00019 -0.00027 -0.00014 -0.00022 -0.00012 0.00000 0.00003 0.00002 -0.00026 -0.00036 -0.00037 -0.00025 -0.00034 -0.00036 -0.00023 -0.00032 -0.00033 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 0.00139 0.00131 0.00144 0.00136 0.00147 0.00140 -0.00045 -0.00037 -0.00043 -0.00035 -0.00044 -0.00036 -0.00013 -0.00025 -0.00015 -0.00026 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00019 -0.00018 -0.00026 -0.00026 -0.00009 -0.00008 -0.00002 -0.00001 0.00007 0.00007 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 3.46965 3.47021 2.38441 2.37833 2.61399 2.65660 1.95128 2.60800 2.66776 1.95357 2.48985 2.49217 2.92296 2.94643 2.08854 2.08769 2.89983 2.09510 2.09556 2.89080 2.08640 2.08443 2.77293 2.68387 2.69799 2.77467 2.68398 2.69932 2.08999 2.08890 2.65793 2.65876 2.65507 2.06809 2.65577 2.06868 2.66928 2.06633 2.66926 2.06655 2.67784 2.06882 2.67832 2.06916 2.06912 2.06923 2.11057 2.10348 2.06859 2.11535 2.10670 2.05859 2.04404 2.04211 2.01012 1.87318 1.91329 1.90493 1.88003 1.87843 1.98796 1.91139 1.89869 1.90601 1.89662 1.85870 1.95928 1.89588 1.90225 1.87485 1.93950 1.89027 2.14365 2.17123 1.96810 2.15836 2.15970 1.96429 2.13102 2.10978 2.04238 2.13381 2.10912 2.04026 2.09620 2.14377 2.04320 2.09101 2.14477 2.04740 2.09995 2.04340 2.13984 2.09929 2.04289 2.14100 2.11624 2.04766 2.11929 2.11734 2.04501 2.12083 2.07729 2.09482 2.11107 2.07802 2.09420 2.11097 2.09688 2.09183 2.09447 2.09733 2.09126 2.09460 2.09374 2.08547 2.10398 2.09243 2.08611 2.10465 3.13752 -0.03992 -0.01220 3.10843 -3.11864 0.00198 -3.07050 -0.00717 -0.00419 3.09497 -3.06961 0.02955 3.12686 -0.01022 -3.13245 0.01208 0.91319 -1.22665 3.03152 3.03809 0.89825 -1.12677 -1.20979 2.93355 0.90853 0.74637 2.81705 -1.41002 -1.36129 0.70938 2.76550 2.88724 -1.32527 0.73085 0.24760 -2.87263 2.39039 -0.72985 -1.87187 1.29108 1.25821 -1.84091 -0.82481 2.35925 -2.88957 0.29449 3.13136 -0.01449 -0.01392 3.12341 -0.00520 3.13660 3.13995 -0.00143 -3.13758 0.00479 0.00049 -3.14032 -3.10906 0.02976 0.03515 -3.10922 0.00656 -3.13945 -3.13756 -0.00038 3.13922 0.00001 0.00011 -3.13910 -3.14036 0.00124 0.00103 -3.14056 3.13829 -0.00298 0.00097 -3.14029 0.00080 3.14000 3.14159 -0.00240 -0.00045 -3.14022 3.13866 -0.00112 0.00033 -3.14054 -3.14127 0.00105 -0.00129 3.14010 3.13997 -0.00182 -0.00123 3.13963 -3.14042 0.00044 0.00104 -3.14035 3.14081 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.008251 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215345e-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 R46 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 18 19 12 13 7 12 34 8 13 35 16 17 10 11 28 29 12 30 31 13 32 33 16 18 20 17 19 21 36 37 22 23 24 38 25 39 26 40 27 41 26 42 27 43 44 45 1.8361 1.8364 1.2618 1.2586 1.3833 1.4058 1.0326 1.3801 1.4117 1.0338 1.3176 1.3188 1.5468 1.5592 1.1052 1.1048 1.5345 1.1087 1.1089 1.5297 1.1041 1.103 1.4674 1.4202 1.4277 1.4683 1.4203 1.4284 1.106 1.1054 1.4065 1.407 1.405 1.0944 1.4054 1.0947 1.4125 1.0935 1.4125 1.0936 1.4171 1.0948 1.4173 1.095 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 8 8 13 5 6 10 10 10 11 11 28 9 9 9 12 12 30 9 9 9 13 13 32 3 3 5 4 4 6 16 16 18 17 17 19 7 7 14 8 8 15 1 1 14 2 2 15 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 34 34 13 35 35 16 17 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 5 10 10 6 11 11 18 20 20 19 21 21 14 36 36 15 37 37 14 22 22 15 23 23 24 38 38 25 39 39 26 40 40 27 41 41 26 42 42 27 43 43 24 44 44 25 45 45 120.9261 120.5209 118.522 121.2023 120.7059 117.9459 117.1159 117.0046 115.1735 107.324 109.6237 109.1434 107.718 107.6254 113.906 109.5139 108.787 109.2005 108.6712 106.4955 112.2621 108.6252 108.99 107.4204 111.1224 108.3055 122.8209 124.4042 112.763 123.6658 123.7434 112.5433 122.0983 120.8811 117.0203 122.258 120.8433 116.8986 120.1032 122.8297 117.0667 119.8071 122.8855 117.3073 120.3186 117.0785 122.6029 120.2808 117.0488 122.67 121.2514 117.3221 121.4265 121.3145 117.1705 121.5149 119.0205 120.0241 120.9555 119.0618 119.9883 120.9499 120.1422 119.8533 120.0044 120.1678 119.8203 120.0117 119.9626 119.4882 120.5491 119.8873 119.5249 120.5878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 34 7 7 34 34 13 35 8 8 35 35 5 5 6 6 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 30 30 31 31 9 9 32 32 33 33 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 1 1 14 14 2 2 15 15 14 14 38 38 15 15 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 12 12 12 12 8 8 13 13 13 13 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 16 16 3 10 3 10 17 17 4 11 4 11 14 36 15 37 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 3 5 3 5 3 5 4 6 4 6 4 6 7 36 7 36 1 22 1 22 24 38 24 38 8 37 8 37 2 23 2 23 25 39 25 39 26 40 26 40 27 41 27 41 26 42 26 42 27 43 27 43 24 44 24 44 25 45 25 45 22 44 22 44 23 45 23 179.7744 -2.2819 -0.7086 178.0858 -178.6926 0.1018 -175.925 -0.4062 -0.2292 177.3444 -175.8679 1.7057 179.1631 -0.5853 -179.4778 0.6909 52.3371 -70.2613 173.7144 174.0842 51.4858 -64.5385 -69.3031 168.0985 52.0742 42.7632 161.4053 -80.7873 -77.9962 40.6459 158.4533 165.428 -75.9299 41.8775 14.1069 -164.6651 136.8769 -41.8951 -107.3347 73.8932 72.1156 -105.4557 -47.2338 135.1949 -165.5351 16.8936 179.4217 -0.8158 -0.7892 178.9734 -0.2954 179.7148 179.9077 -0.0821 -179.771 0.2739 0.0285 -179.9266 -178.1251 1.7154 2.0291 -178.1303 0.3807 -179.8724 -179.7678 -0.021 179.8597 -0.0036 0.006 -179.8573 -179.9307 0.0697 0.0594 -179.9402 179.8099 -0.171 0.0554 -179.9256 0.0459 179.9086 179.9991 -0.1382 -0.0262 -179.9209 179.8311 -0.0636 0.0185 -179.9397 -179.9818 0.0599 -0.0741 179.9144 179.9067 -0.1049 -0.0701 179.8877 -179.9326 0.0252 0.0606 -179.9277 179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.13489999999973 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6.976606 8.620786 7.267660 8.832039 6.107815 8.328549 1.420241 6.218094 2.526868 6.180208 0.000000 6.447751 1.836352 6.599258 6.491053 5.945458 4.831024 5.416438 3.715485 8.031292 7.374570 7.261310 6.504280 6.113055 5.294662 1.420296 5.340798 2.529671 5.767288 0.000000 4.139523 4.072736 5.021034 8.281902 4.245185 6.254291 2.862320 6.200922 7.657793 6.570062 7.655770 5.126994 7.387634 1.427714 5.752555 2.518351 5.326621 2.428548 5.334412 0.000000 7.324634 4.139174 6.845122 5.046351 6.085860 4.237306 6.100845 2.857670 7.357904 6.852117 6.563118 6.477882 5.128062 6.625504 1.428419 6.158978 2.519295 7.142004 2.427614 6.999951 0.000000 2.774970 5.325360 7.531777 10.155629 6.113115 8.376305 4.893500 7.990413 9.862114 8.561920 9.985543 7.319158 9.486647 2.479520 6.951431 3.826691 7.047467 1.406513 6.240936 2.828049 7.928315 0.000000 6.821986 2.775166 7.968005 7.554771 7.138754 6.111650 6.588239 4.892972 9.310886 8.611279 8.555506 7.800679 7.323262 6.129044 2.480748 6.313726 3.829835 6.313994 1.406954 6.253853 2.827420 6.617409 0.000000 4.637960 4.365824 6.314369 9.559246 5.649685 7.457556 4.267062 7.311482 9.019681 7.967275 8.947489 6.508957 8.659888 2.468550 6.529220 3.810602 6.299560 2.802578 5.833983 1.405003 7.794993 2.450023 6.554807 0.000000 7.658443 4.637825 8.169119 6.338150 7.251329 5.642283 7.160645 4.262774 8.726135 8.158817 7.960367 7.772846 6.509378 7.313860 2.470255 7.019703 3.812543 7.595843 2.802179 7.730307 1.405375 8.236466 2.449301 8.357778 0.000000 4.099661 4.995161 7.462446 10.427627 6.453420 8.437923 5.111108 8.136822 10.037541 8.867136 10.034416 7.488071 9.632171 2.857266 7.090515 4.324622 7.097167 2.429219 6.268675 2.445729 8.229649 1.412520 6.731331 1.417053 8.597711 0.000000 7.424667 4.100236 8.668350 7.486500 7.721218 6.449661 7.377823 5.109435 9.618959 8.958800 8.861219 8.363383 7.490908 7.097283 2.860025 7.091938 4.328296 7.222131 2.430104 7.406794 2.446586 7.637371 1.412509 7.809774 1.417307 7.920808 0.000000 9.490439 8.986197 3.993421 3.156702 4.575018 4.100540 5.847476 5.176424 1.105208 2.152221 2.186942 3.502056 2.955549 8.219217 7.491895 6.863498 6.248979 9.379642 8.696630 8.600551 7.749852 10.669332 9.913227 9.980395 9.081294 10.937972 10.083717 0.000000 9.397697 8.681682 2.922725 4.220601 4.244759 4.225228 5.309896 5.510681 1.104761 2.181915 2.167940 2.910123 3.481493 7.717474 7.726497 6.495160 6.336358 8.998649 8.760165 7.862746 8.287137 10.194248 10.085425 9.192752 9.668791 10.278437 10.493729 1.783647 0.000000 7.138306 7.302349 3.254874 3.033681 2.593211 3.248676 3.933634 3.920233 2.183416 1.108680 2.957230 2.168640 2.767276 6.135759 5.854107 4.718220 4.776357 7.170204 6.955071 6.757254 6.160845 8.507188 8.100095 8.153570 7.417235 8.939516 8.302158 2.424357 3.088442 0.000000 7.509310 8.302462 3.100346 4.522394 2.819627 4.525318 4.123114 5.425003 2.174163 1.108924 3.553651 2.161955 4.046097 6.388049 7.306234 4.997010 6.129835 7.469591 8.268058 6.931907 7.787040 8.787384 9.474143 8.325423 9.048644 9.164007 9.825444 2.499850 2.453024 1.776811 0.000000 10.365734 8.293948 4.059555 2.694113 5.387551 3.244389 6.350839 4.462475 2.179361 3.526198 1.104081 4.163896 2.137847 8.655753 6.844123 7.506289 5.525533 9.928572 8.048131 8.724507 7.181633 11.075488 9.308858 9.995949 8.558491 11.103352 9.533412 2.387299 2.592356 3.807374 4.335652 0.000000 9.237449 6.995949 2.499325 3.337190 4.254273 2.506921 4.972004 3.883930 2.183339 3.035773 1.103028 2.989425 2.184695 7.228206 6.066431 6.214215 4.621368 8.570953 7.078442 7.132368 6.736033 9.634182 8.433466 8.363065 8.139974 9.538767 8.900959 3.066691 2.375449 3.582313 3.944591 1.789041 0.000000 4.904141 6.252624 3.246794 4.882650 1.032573 4.097990 2.104846 4.386112 4.048610 2.543794 4.691912 2.104465 4.392513 3.989810 5.488174 2.524467 4.627360 4.931809 6.202111 4.839575 6.072074 6.298398 7.282843 6.218900 7.165650 6.845182 7.713758 4.597441 4.614244 2.337973 2.737842 5.731784 4.866398 0.000000 7.711895 4.914681 2.483831 3.250787 3.416791 1.033792 3.775522 2.104855 3.472153 3.423105 2.532663 2.763503 2.104650 5.709298 3.989415 4.844978 2.523079 6.980134 4.936500 5.637390 4.836600 7.982320 6.302797 6.822413 6.217238 7.910063 6.847546 4.338771 4.024147 3.547534 4.481843 3.427729 2.152589 4.062822 0.000000 2.631256 5.528717 4.743468 6.737813 2.565496 5.535138 2.130539 5.394819 6.280648 4.816964 6.720664 3.970080 6.238515 2.203014 5.485972 1.105975 5.081643 2.734073 5.695381 3.491823 6.199420 4.138195 6.537174 4.669393 6.978920 4.929970 7.134980 6.898639 6.772077 4.599535 4.956730 7.801293 6.703056 2.315615 5.388909 0.000000 6.650702 2.641759 4.013019 4.759696 4.035537 2.563440 3.712119 2.131713 5.617569 5.143851 4.804532 4.162428 3.972365 4.689425 2.206124 4.294817 1.105399 5.754732 2.742408 4.533412 3.494080 6.537059 4.146820 5.475742 4.673870 6.411491 4.937797 6.434331 6.211198 5.012658 6.108568 5.661275 4.446857 4.604131 2.314106 4.914517 0.000000 4.992302 4.042208 4.141625 7.693836 3.823549 5.585634 2.500018 5.720477 6.905999 5.958450 6.837164 4.450759 6.701001 2.161102 5.600473 2.698485 4.928831 3.411506 5.350314 1.094384 6.909824 3.922176 6.444941 2.185211 7.793931 3.447249 7.595885 7.904353 7.038954 6.268501 6.382559 7.881778 6.224000 4.601097 4.854146 3.792641 4.021985 0.000000 7.781957 4.991246 6.658560 4.166469 5.971888 3.810542 6.231422 2.491164 6.745502 6.357401 5.949716 6.214757 4.448178 7.098466 2.160285 6.421353 2.696373 7.707534 3.410177 7.537429 1.094699 8.620746 3.921831 8.463365 2.186736 8.968179 3.448869 7.018453 7.732200 5.595623 7.303210 6.478844 6.272870 5.888048 4.592648 6.392125 3.790388 7.355241 0.000000 2.873037 6.099335 8.550578 10.981651 7.001544 9.291858 5.852023 8.822627 10.784767 9.438349 10.942735 8.263576 10.383983 3.462015 7.643415 4.697044 7.880828 2.170946 6.874069 3.921425 8.508465 1.093457 7.060386 3.447563 8.668574 2.186272 7.992929 11.546972 11.150336 9.316905 9.623035 12.032975 10.640036 7.077814 8.958982 4.817838 7.452791 5.015437 9.232281 0.000000 6.926176 2.872321 8.601835 8.572760 7.775776 7.001281 7.064487 5.852036 10.167441 9.422365 9.431786 8.499999 8.268100 6.264457 3.462811 6.688846 4.699964 6.301283 2.171055 6.275962 3.920901 6.368748 1.093572 6.338806 3.447189 6.384437 2.186299 10.823937 10.888126 8.969365 10.252350 10.214357 9.228872 7.964283 7.083541 6.967808 4.826820 6.574263 5.015184 6.729965 0.000000 5.732665 4.549948 6.584087 9.999596 6.286505 7.790720 4.917706 7.717789 9.398938 8.478394 9.224577 6.970638 9.023618 3.456689 6.958589 4.685819 6.671395 3.897348 6.211581 2.168845 8.295212 3.441723 6.958659 1.094771 8.879191 2.181311 8.287737 10.410832 9.493347 8.752607 8.879045 10.230956 8.532358 6.966450 7.066423 5.626590 5.744891 2.520626 8.979886 4.354484 6.679511 0.000000 8.343113 5.732720 8.946135 6.605979 7.972857 6.276613 8.006453 4.911659 9.215385 8.692719 8.470706 8.469741 6.968543 8.228703 3.458118 7.851718 4.686990 8.457199 3.897129 8.732564 2.168976 9.133114 3.441466 9.387389 1.094954 9.577765 2.181769 9.453417 10.210447 7.864533 9.560144 8.987815 8.763558 7.786662 6.962503 7.702489 5.629881 8.806728 2.522153 9.504460 4.354746 9.942013 0.000000 4.946525 5.584709 8.453498 11.437398 7.535850 9.401377 6.183962 9.067266 11.081331 9.938849 11.034205 8.540091 10.631137 3.952184 7.874220 5.419543 7.968467 3.420900 6.923580 3.440116 9.009611 2.171798 7.251900 2.187275 9.276333 1.094930 8.472220 11.998216 11.299631 10.022503 10.240661 12.091009 10.498164 7.939847 8.855280 6.006177 7.265014 4.358944 9.810990 2.513984 6.756669 2.521044 10.258259 0.000000 7.955821 4.947135 9.742627 8.476979 8.719401 7.531817 8.346364 6.182055 10.677352 9.993550 9.932860 9.414292 8.542401 7.880494 3.955001 7.963019 5.423279 7.849920 3.421975 8.214605 3.441202 8.151121 2.172233 8.502455 2.187965 8.472178 1.094989 11.112810 11.566131 9.303550 10.836037 10.588245 9.990581 8.665651 7.942300 7.949901 6.014310 8.489166 4.361064 8.381985 2.514577 8.983536 2.522178 8.931719 0.000000 0.1658229 0.1151131 0.0818092 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= 300 300 300 300 300 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 107572 LenC2= 17241 LenP2D= 51319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.58D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 300 300 301 301 301 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2022.16941033493 -2021.96274289744 0.206667437484 -2022.55298824525 -0.590245347805 -2022.61287852373 -0.059890278485 -2022.70507986579 -0.092201342061 -2022.71408565482 -0.009005789031 -2022.71550094330 -0.001415288471 -2022.71562914929 -0.000128205998 -2022.71566321508 -0.000034065782 -2022.71581811146 -0.000154896380 -2022.71582715354 -0.000009042086 -2022.71582030463 0.000006848909 -2022.71582936758 -0.000009062943 -2022.71582963625 -0.000000268673 -2022.71582963887 -0.000000002625 -2022.71582963926 -0.000000000385 -2022.71582963928 -0.000000000025 -2022.71582963928 0.000000000003 -2022.71582964 18 2.016187118964e+03 -1.020654139028e+04 3.442606796108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. -4.19425031e-01 8.90698939e-01 2.91668272e-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 45 17 17 8 8 7 7 7 7 6 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 -0.003564988 -0.004539871 0.047385378 -0.034174017 0.005598745 0.000547611 -0.027292183 -0.010231272 -0.064675321 0.064156173 -0.009371174 0.034279624 0.001769264 -0.008740761 -0.006691236 -0.000420726 -0.007977309 -0.001486744 -0.000575357 0.000274719 -0.003182412 0.004000034 -0.001820110 0.000188150 -0.005072545 -0.015145565 0.005616155 0.004277046 -0.005423317 0.010591949 -0.001557029 -0.008199947 -0.019066414 0.021851713 0.022208862 0.069895243 -0.061336539 0.015974482 -0.039877327 0.001117368 -0.009536910 0.006259643 -0.005822786 -0.009139844 -0.004802356 -0.008197266 0.005425050 -0.002172204 0.004386195 0.009678950 0.002027747 0.002884137 0.005876800 -0.028175057 0.030161006 0.005058308 -0.002159812 -0.002742754 -0.005869307 -0.010139022 0.008961028 -0.006568991 -0.000478063 -0.004811952 0.006599564 0.001719119 -0.001441081 0.007361842 0.002399093 0.001684309 -0.002554721 -0.011420838 0.011467353 -0.002434200 -0.000344781 -0.005807857 0.008615048 -0.003362265 0.004300158 0.009675669 0.003367492 -0.001682036 0.002639436 -0.001041141 0.002525233 0.002077345 0.000495264 -0.003372155 0.001571970 -0.002041091 0.000332597 0.000788332 -0.001732229 0.000186444 0.002710425 0.004572761 0.004502131 0.002133347 0.005916249 0.002231188 -0.001367357 0.002417069 0.001790676 -0.001524260 0.001857458 0.000806301 -0.005816467 0.003423101 -0.004276579 -0.005753068 -0.000164513 0.000245912 -0.001250010 0.001392081 -0.001469258 -0.001497440 -0.000796494 -0.001385424 0.001215224 0.002126346 -0.002162533 0.002005636 0.001009866 0.000326333 0.000568202 -0.003427967 0.003630950 0.000247733 -0.000195960 -0.001944276 0.002949577 -0.001210105 0.001515791 0.003506638 0.001155955 0.069895243 0.014900353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2022.75436947646 -2022.75437507657 -0.000005600115 -2022.75437501637 0.000000060205 -2022.75437510303 -0.000000086658 -2022.75437511474 -0.000000011709 -2022.75437511546 -0.000000000720 -2022.75437511549 -0.000000000034 -2022.75437511547 0.000000000021 -2022.75437512 8 2.014851574149e+03 -9.998656388269e+03 3.339480625026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 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 V V V V V V V V V V -100.715832 -100.709565 -18.757151 -18.739869 -14.082531 -14.065982 -14.060648 -14.048630 -10.024264 -10.006236 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0.634522 0.651650 0.664585 0.670590 0.675487 0.683041 0.688835 0.689865 0.709903 0.715249 0.728166 0.741260 0.749441 0.769032 0.776279 0.791269 0.804558 0.818942 0.829619 0.839725 0.859419 0.865227 0.880528 0.887801 0.897970 0.913212 0.918979 0.933119 0.940043 0.947231 0.964281 0.977127 0.984318 0.992685 0.993800 0.998613 1.013009 1.019649 1.034171 1.045430 1.066251 1.073300 1.113458 1.118442 1.123378 1.126087 1.151172 1.164930 1.167761 1.173240 1.200888 1.206835 1.222054 1.229821 1.244439 1.281483 1.298687 1.317607 1.373207 1.399669 1.432511 1.461743 1.463821 1.517725 1.548115 1.699816 1.727738 5.866471 5.883502 5.900750 5.916837 5.920417 5.941795 8.814265 8.822231 22.253072 22.262607 22.384818 22.458131 22.502483 22.509608 22.551716 22.557746 22.574500 22.579721 22.589022 22.618771 22.645956 22.653139 22.657055 22.671007 22.676523 22.757751 22.763875 31.420405 31.426931 31.516869 31.527539 41.549094 41.565327 217.717344 217.724866 137.016876 137.016886 29.117032 29.117247 22.044679 22.044942 22.046589 22.046643 15.957805 15.957288 15.955745 15.955719 15.953597 15.953616 15.954207 15.954231 15.954775 15.956139 15.955884 15.954813 15.954390 15.956172 15.955642 15.955579 15.954565 15.958733 15.956012 21.398124 21.398216 20.479401 20.479458 20.497552 20.497182 20.497569 20.497281 2.250660 2.234240 2.402888 2.428582 1.868862 1.870238 2.099479 2.099577 2.213517 2.192806 1.467932 1.665802 1.699674 1.967929 1.960665 1.665963 1.680275 1.642486 1.558775 1.548329 1.573071 1.610360 1.568339 1.743011 1.627533 1.422058 1.432495 1.270786 1.273581 1.283053 1.076786 1.535590 1.508608 1.551668 1.492904 1.494455 1.380719 1.380883 1.542524 1.361653 1.294070 1.511249 1.413794 2.125558 1.197715 1.190723 2.063065 1.430502 1.525505 1.522635 1.542374 1.484942 1.543994 1.499398 1.287359 1.688222 1.650444 1.720113 2.309247 2.294025 1.503702 1.494926 1.921679 1.895111 1.539557 1.550737 2.369724 1.728893 2.235277 1.891901 1.685558 1.682903 1.493379 1.489588 2.006456 2.687910 2.001858 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2.595723 2.407461 2.859508 2.434134 3.016490 2.580964 2.557275 2.659790 2.635020 2.806925 2.763670 2.777238 2.800909 2.753467 2.663606 2.646173 2.716605 2.742129 2.785025 2.786472 2.885937 2.814135 2.936938 2.930289 2.853175 2.919787 2.861737 2.916564 2.960389 2.861405 2.936604 2.959592 3.009310 3.044724 3.027215 2.879848 2.804156 2.927757 2.838295 2.661216 2.695652 2.647681 2.636038 2.900594 2.815922 2.830190 2.964044 2.766004 3.072286 3.098949 3.052274 3.043995 2.985544 2.789956 2.930003 3.471973 3.589914 3.049327 3.011674 2.993404 3.873437 3.848826 5.172648 5.176837 16.518413 16.523699 16.578911 16.540548 16.526543 16.523047 34.867075 34.866750 57.411110 57.410803 57.412609 57.399924 57.409323 57.409406 57.404807 57.404875 57.405054 57.403732 57.402614 57.394780 57.392564 57.391336 57.374891 57.396996 57.396620 57.381743 57.381665 80.093905 80.093168 80.046690 80.046155 105.844619 105.843308 561.942913 561.944426 2.014851574149D+03 PT16565.400S Sat Mar 3 04:54:22 2018 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 45 Cl Cl O O N N N N C 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 -0.009552 -0.017497 -0.198270 -0.163408 -0.412603 -0.405060 0.067170 0.070429 -0.384497 -0.589130 -0.553967 0.292097 0.215140 0.518638 0.494881 -0.362924 -0.376810 -0.377966 -0.313376 -0.329001 -0.345108 -0.230127 -0.241239 -0.240880 -0.234053 -0.218921 -0.216655 0.227972 0.231867 0.256532 0.254790 0.234770 0.250767 0.291666 0.325681 0.247253 0.234016 0.274787 0.271360 0.255590 0.256457 0.236524 0.237235 0.237471 0.237952 0.00000 -14.06598 -14.06065 -14.04863 -10.02426 -10.00624 -9.98150 -9.97493 -9.96172 -9.94957 -9.94597 -9.93917 -9.93087 -9.92934 -9.92735 -9.92549 -9.92378 -9.92366 -9.92327 -9.91814 -9.91715 -9.91599 -9.90904 -9.19484 -9.18851 -7.02043 -7.01410 -7.00689 -7.00672 -7.00059 -7.00037 -0.98356 -0.96698 -0.93739 -0.92284 -0.82692 -0.81934 -0.79886 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0.07924 1.14839 0.60703 -0.59227 -0.25035 1.45752 1.12240 0.36890 1.52151 -0.58477 1.18032 -0.30670 0.51516 0.58799 -1.36238 -1.78031 -0.09003 0.06084 0.01893 -0.04620 0.00116 0.01997 0.01657 -0.03305 0.01906 0.04165 -0.01611 -0.10810 -0.01588 -0.05945 -0.00434 -0.00524 -0.02420 -0.10882 -0.00509 -0.04535 -0.00491 -0.00551 -0.03356 0.00119 -0.00104 -0.03432 0.00796 -0.02131 0.06657 -0.00186 -0.02947 -0.00949 -0.00297 -0.00271 0.00751 0.00044 -0.00057 -0.00240 -0.02462 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 0.74383 1.22402 0.97467 1.01021 1.08720 0.93276 1.80183 1.80304 1.78263 0.22779 0.22732 0.22895 0.90713 0.92637 0.66621 0.96285 0.96849 0.59048 0.74383 1.22402 0.97470 1.01017 1.08757 0.93363 1.78842 1.80305 1.79595 0.22852 0.22719 0.22820 0.73955 0.92775 0.83272 0.70031 0.96366 0.85272 1.13251 0.85917 0.97384 0.86081 1.07331 1.27106 1.03401 0.37890 0.44049 0.21966 1.13253 0.85915 0.97794 0.84730 1.03642 1.31637 1.02029 0.27522 0.44735 0.30549 1.15923 0.83100 0.83492 0.74383 1.12498 0.96961 0.98706 0.40124 0.15211 0.18862 1.15925 0.83101 0.83889 0.72528 1.04490 0.93566 1.09700 0.29443 0.10173 0.36090 1.15989 0.83011 0.90038 0.77930 0.85923 0.85671 1.14853 0.21039 -0.01273 0.23019 1.15988 0.83012 0.90028 0.77726 1.03615 0.86984 0.95978 0.23480 -0.05838 0.25022 1.17431 0.81427 0.72612 0.62152 0.89109 0.87836 0.87994 0.14963 0.14476 0.09452 1.17424 0.81415 0.72169 0.67449 0.90545 0.88202 0.89775 0.17923 0.14357 0.18348 1.17424 0.81420 0.72360 0.66455 0.89520 0.89434 0.89663 0.14469 0.16658 0.15905 1.17459 0.81409 0.79499 0.23820 0.76038 0.84790 0.85597 0.13674 0.07200 0.02214 1.17458 0.81403 0.79409 0.24904 0.82344 0.86220 0.78190 0.09351 0.08563 0.10203 1.17434 0.81394 0.75733 0.40377 0.81844 0.88266 0.91205 0.14806 -0.14043 -0.29900 1.17435 0.81392 0.75721 0.40738 0.87793 0.89937 0.83307 -0.11390 -0.22485 0.05407 1.17434 0.81410 0.76504 0.51953 0.80763 0.87102 0.92647 0.20173 0.05935 0.22441 1.17434 0.81411 0.76386 0.52302 0.88876 0.87947 0.83863 0.22910 0.02382 0.23358 1.17451 0.81384 0.74414 0.72807 0.84621 0.93965 0.73946 0.22941 0.10127 -0.03140 1.17450 0.81383 0.74356 0.73056 0.76613 0.95792 0.80170 0.06466 0.06592 0.17107 1.17440 0.81400 0.75670 0.56427 0.77479 0.92556 0.90495 0.19107 0.14317 0.10023 1.17439 0.81401 0.75596 0.56519 0.85181 0.96148 0.79283 0.11869 0.14410 0.17684 1.17438 0.81410 0.75515 0.51264 0.79473 0.89925 0.92415 0.18683 0.10316 0.06011 1.17438 0.81410 0.75502 0.51086 0.87229 0.92602 0.81944 0.08716 0.09738 0.16899 1.17440 0.81415 0.75527 0.52467 0.78437 0.88643 0.93876 0.20062 -0.00118 0.14919 1.17440 0.81415 0.75479 0.52470 0.88446 0.90986 0.81498 0.18260 -0.04666 0.21596 1.17443 0.81416 0.75922 0.52313 0.78220 0.91177 0.90315 0.22281 0.13138 -0.00586 1.17443 0.81417 0.75840 0.52227 0.85983 0.93806 0.80057 0.08613 0.10002 0.16661 0.51254 0.26170 0.51214 0.25553 0.50825 0.23650 0.50704 0.24052 0.50883 0.25483 0.51063 0.24559 0.49206 0.21228 0.48631 0.18630 0.50918 0.25725 0.50806 0.25402 0.50981 0.20446 0.50920 0.19995 0.51126 0.23062 0.51149 0.23225 0.51453 0.24833 0.51472 0.24968 0.51440 0.24748 0.51461 0.24890 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 45 Cl Cl O O N N N N C 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 -0.065784 -0.061986 -0.243772 -0.218054 -0.392600 -0.389038 0.037992 0.040041 -0.374517 -0.576084 -0.533074 0.283004 0.219546 0.528850 0.521450 -0.363616 -0.368697 -0.285161 -0.289855 -0.349126 -0.355318 -0.224495 -0.225653 -0.226685 -0.229248 -0.216391 -0.220485 0.225759 0.232323 0.255247 0.252440 0.236344 0.243779 0.295660 0.327390 0.233572 0.237917 0.285731 0.290850 0.258126 0.256262 0.237137 0.235609 0.238122 0.236489 0.00000 -9.47995100e-01 7.92704500e-01 4.65285780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4096 2.0149 1.1826 3.3562 -178.2033 -149.9357 -167.3385 8.4396 -0.0030 -5.4857 -13.0441 15.2234 -2.1793 8.4396 -0.0030 -5.4857 34.0866 -55.2207 -30.7477 -29.8558 103.9795 -13.2120 11.5195 -53.6499 -4.1467 58.8536 -7227.4898 -7924.6067 -1912.5186 904.7732 760.1253 770.5024 -145.8704 621.3138 -197.5444 -2523.0276 -1512.3602 -1783.3996 -18.0985 121.1663 213.3886 0 -2022.7543751 4.918E-9 3.439E-6 -9.6979993,11.3182623,-1.620263,6.2746143,-0.0022201,-4.0784711 C01 [X(C19H18Cl2N4O2)] -0.9479951 0.7927045 0.4652858 @ 0.000000913 0.000001047 0.000003343 -0.000002424 -0.000001369 -0.000003233 -0.000001822 0.000002336 0.000006334 -0.000006089 -0.000001126 0.000001262 0.000002485 -0.000001183 0.000005471 -0.000008716 -0.000011208 -0.000008943 -0.000004438 0.000003814 -0.000003699 0.000006695 0.000008318 0.000012109 -0.000004172 0.000002961 0.000007369 -0.000002137 -0.000001791 -0.000002845 -0.000000837 -0.000004129 -0.000003355 -0.000001689 -0.000003272 -0.000006925 0.000008156 0.000005649 0.000001594 0.000003607 0.000000949 0.000000610 0.000003758 -0.000004688 -0.000003726 -0.000004188 -0.000003638 0.000002045 -0.000004228 -0.000004821 -0.000001078 -0.000000326 0.000001060 -0.000009978 0.000005179 0.000001754 0.000002697 0.000001151 0.000000624 -0.000003254 -0.000001112 -0.000000822 0.000002032 0.000000105 0.000002087 0.000001519 -0.000002310 -0.000001068 -0.000002339 0.000001992 0.000000832 -0.000002173 0.000000745 -0.000001742 -0.000000466 0.000000035 0.000003739 -0.000005043 0.000002559 0.000001567 0.000001134 -0.000002335 -0.000000577 0.000002035 -0.000001058 -0.000000026 0.000003363 -0.000001722 -0.000000483 0.000004691 -0.000000887 0.000002455 0.000002416 -0.000000578 0.000002319 0.000003327 -0.000000204 -0.000002272 0.000001288 0.000000036 0.000001414 -0.000001253 0.000002500 -0.000000939 0.000002943 0.000001140 0.000002711 -0.000000456 -0.000000176 -0.000000659 0.000001660 0.000001531 0.000000614 -0.000002023 0.000000872 -0.000000958 0.000001264 0.000000793 0.000002062 -0.000003190 0.000002096 -0.000000448 -0.000000929 0.000001182 0.000000018 -0.000003096 0.000000876 -0.000001116 0.000001484 0.000001405 0.000000903 -0.000003815 0.000001638 -0.000000899 -0.000000169 387.13489999999973 AuxInfo=1/0/N:24,25,26,27,9,20,21,22,23,10,11,16,17,14,15,18,19,12,13,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.1,27.1/rA:45ClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s3s5s10;s4s6s11;;;s7s14;s8s15;s1s14;s2s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000267020 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H18Cl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.13489999999973 0 1 AuxInfo=1/0/N:24,25,26,27,9,20,21,22,23,10,11,16,17,14,15,18,19,12,13,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.1,27.1/rA:45ClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s3s5s10;s4s6s11;;;s7s14;s8s15;s1s14;s2s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29378.inp" -scrdir="/scratch/" chk=000267020-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 000267020 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 35 35 16 16 14 14 14 14 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 0 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 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| 0.000187 0.000046 0.072374 0.025735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.731950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2621.5698051379 322 744 322 105 105 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 45 45 45 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 0 387.13489999999973 AuxInfo=1/0/N:24,25,26,27,9,20,21,22,23,10,11,16,17,14,15,18,19,12,13,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.1,27.1/rA:45ClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s3s5s10;s4s6s11;;;s7s14;s8s15;s1s14;s2s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.233905 0.000000 7.240631 6.132984 0.000000 9.076857 7.262464 4.709997 0.000000 5.182064 5.756251 2.343346 4.891190 0.000000 7.836152 5.188261 3.217393 2.355157 3.689507 0.000000 4.460420 4.888933 2.803495 5.880953 1.383263 4.242043 0.000000 7.402326 4.465058 4.276514 2.827495 4.147551 1.380083 4.502019 0.000000 8.906345 8.148126 2.913660 3.193678 3.812372 3.445185 4.986915 4.645609 0.000000 7.434913 7.468065 2.476883 3.573042 2.449587 3.422160 3.756744 4.371075 1.546764 0.000000 9.288583 7.430617 3.045340 2.462307 4.298971 2.447228 5.247405 3.752712 1.559177 2.622056 0.000000 6.578820 6.298535 1.261782 4.253183 1.405809 3.145417 2.426625 4.039836 2.582825 1.534534 3.091826 0.000000 8.671814 6.587840 3.580049 1.258559 4.156013 1.411717 5.048421 2.432332 2.564827 2.979115 1.529741 3.342739 0.000000 2.832114 4.471528 5.091535 7.902992 3.668389 6.140528 2.414244 5.980052 7.390211 6.114199 7.557930 4.840506 7.163667 0.000000 6.712038 2.831909 5.897207 5.115733 5.298121 3.664073 5.092085 2.412510 6.913945 6.356945 6.106562 5.698561 4.843909 5.564071 0.000000 3.145458 4.870715 4.115459 6.705602 2.304521 5.174639 1.317571 5.137817 6.100642 4.745604 6.404667 3.603082 6.024778 1.467374 5.226133 0.000000 6.806175 3.148808 4.520513 4.138189 4.273087 2.301457 4.207719 1.318801 5.582958 5.128160 4.737299 4.428000 3.607589 5.238098 1.468294 4.683306 0.000000 1.836050 5.073445 6.467970 8.953212 4.831258 7.311382 3.714913 6.976606 8.620786 7.267660 8.832039 6.107815 8.328549 1.420242 6.218094 2.526868 6.180208 0.000000 6.447752 1.836352 6.599258 6.491054 5.945459 4.831024 5.416439 3.715485 8.031293 7.374570 7.261310 6.504280 6.113056 5.294662 1.420297 5.340798 2.529671 5.767289 0.000000 4.139523 4.072736 5.021034 8.281903 4.245186 6.254292 2.862320 6.200922 7.657794 6.570063 7.655771 5.126994 7.387634 1.427714 5.752555 2.518352 5.326621 2.428549 5.334412 0.000000 7.324634 4.139174 6.845122 5.046352 6.085861 4.237307 6.100845 2.857671 7.357904 6.852117 6.563117 6.477882 5.128063 6.625504 1.428419 6.158978 2.519295 7.142004 2.427614 6.999951 0.000000 2.774970 5.325361 7.531778 10.155630 6.113116 8.376306 4.893500 7.990414 9.862115 8.561921 9.985543 7.319159 9.486647 2.479521 6.951432 3.826691 7.047468 1.406514 6.240936 2.828049 7.928315 0.000000 6.821986 2.775166 7.968005 7.554771 7.138754 6.111650 6.588239 4.892973 9.310886 8.611279 8.555505 7.800679 7.323262 6.129044 2.480749 6.313726 3.829834 6.313993 1.406954 6.253853 2.827420 6.617409 0.000000 4.637960 4.365824 6.314368 9.559246 5.649685 7.457556 4.267062 7.311482 9.019680 7.967275 8.947489 6.508957 8.659888 2.468550 6.529220 3.810602 6.299559 2.802579 5.833983 1.405002 7.794993 2.450023 6.554807 0.000000 7.658443 4.637825 8.169119 6.338150 7.251330 5.642284 7.160645 4.262774 8.726136 8.158817 7.960367 7.772846 6.509379 7.313861 2.470255 7.019703 3.812543 7.595843 2.802178 7.730307 1.405375 8.236466 2.449300 8.357778 0.000000 4.099661 4.995160 7.462446 10.427627 6.453420 8.437923 5.111108 8.136822 10.037541 8.867136 10.034416 7.488071 9.632171 2.857266 7.090515 4.324622 7.097166 2.429219 6.268674 2.445728 8.229648 1.412520 6.731330 1.417054 8.597711 0.000000 7.424667 4.100236 8.668350 7.486500 7.721218 6.449661 7.377823 5.109435 9.618959 8.958799 8.861218 8.363382 7.490908 7.097282 2.860025 7.091937 4.328296 7.222130 2.430103 7.406794 2.446585 7.637372 1.412508 7.809774 1.417306 7.920807 0.000000 9.490439 8.986197 3.993421 3.156701 4.575017 4.100539 5.847476 5.176423 1.105208 2.152220 2.186942 3.502055 2.955549 8.219217 7.491894 6.863497 6.248979 9.379641 8.696630 8.600551 7.749852 10.669332 9.913227 9.980395 9.081294 10.937971 10.083716 0.000000 9.397697 8.681682 2.922726 4.220600 4.244759 4.225228 5.309896 5.510681 1.104761 2.181915 2.167940 2.910123 3.481492 7.717475 7.726497 6.495161 6.336358 8.998649 8.760165 7.862746 8.287137 10.194249 10.085425 9.192752 9.668792 10.278437 10.493729 1.783647 0.000000 7.138306 7.302350 3.254875 3.033681 2.593211 3.248677 3.933634 3.920233 2.183416 1.108680 2.957230 2.168640 2.767276 6.135759 5.854107 4.718220 4.776357 7.170204 6.955072 6.757255 6.160845 8.507188 8.100095 8.153570 7.417236 8.939516 8.302157 2.424357 3.088442 0.000000 7.509310 8.302462 3.100346 4.522394 2.819626 4.525318 4.123113 5.425003 2.174163 1.108924 3.553650 2.161954 4.046097 6.388049 7.306233 4.997010 6.129835 7.469591 8.268058 6.931907 7.787040 8.787385 9.474143 8.325422 9.048644 9.164006 9.825443 2.499849 2.453024 1.776811 0.000000 10.365734 8.293949 4.059555 2.694112 5.387550 3.244388 6.350839 4.462475 2.179361 3.526198 1.104081 4.163896 2.137847 8.655754 6.844122 7.506289 5.525533 9.928573 8.048131 8.724507 7.181633 11.075489 9.308858 9.995949 8.558491 11.103352 9.533412 2.387300 2.592356 3.807375 4.335651 0.000000 9.237449 6.995950 2.499325 3.337191 4.254273 2.506922 4.972004 3.883930 2.183339 3.035772 1.103029 2.989425 2.184696 7.228207 6.066432 6.214216 4.621368 8.570954 7.078443 7.132369 6.736034 9.634183 8.433466 8.363065 8.139975 9.538767 8.900959 3.066691 2.375449 3.582314 3.944591 1.789041 0.000000 4.904141 6.252625 3.246795 4.882650 1.032573 4.097990 2.104846 4.386113 4.048610 2.543794 4.691912 2.104465 4.392513 3.989810 5.488174 2.524467 4.627359 4.931809 6.202112 4.839575 6.072074 6.298399 7.282843 6.218900 7.165651 6.845182 7.713758 4.597440 4.614245 2.337972 2.737842 5.731784 4.866398 0.000000 7.711894 4.914681 2.483831 3.250788 3.416790 1.033793 3.775522 2.104854 3.472153 3.423105 2.532663 2.763503 2.104650 5.709298 3.989414 4.844978 2.523079 6.980134 4.936500 5.637391 4.836600 7.982320 6.302796 6.822413 6.217238 7.910062 6.847546 4.338771 4.024147 3.547535 4.481842 3.427730 2.152590 4.062822 0.000000 2.631257 5.528717 4.743467 6.737812 2.565496 5.535137 2.130538 5.394818 6.280647 4.816964 6.720663 3.970080 6.238515 2.203014 5.485972 1.105974 5.081643 2.734073 5.695381 3.491823 6.199420 4.138196 6.537174 4.669394 6.978920 4.929970 7.134980 6.898638 6.772077 4.599534 4.956729 7.801293 6.703056 2.315615 5.388908 0.000000 6.650702 2.641759 4.013019 4.759696 4.035538 2.563441 3.712120 2.131713 5.617570 5.143851 4.804532 4.162428 3.972365 4.689426 2.206124 4.294817 1.105399 5.754733 2.742408 4.533413 3.494080 6.537060 4.146820 5.475742 4.673870 6.411491 4.937797 6.434331 6.211198 5.012659 6.108568 5.661275 4.446858 4.604132 2.314106 4.914517 0.000000 4.992301 4.042208 4.141625 7.693835 3.823549 5.585634 2.500018 5.720477 6.905999 5.958450 6.837164 4.450759 6.701001 2.161101 5.600473 2.698485 4.928831 3.411506 5.350313 1.094383 6.909824 3.922176 6.444940 2.185210 7.793931 3.447248 7.595884 7.904353 7.038955 6.268501 6.382559 7.881778 6.224000 4.601097 4.854145 3.792640 4.021984 0.000000 7.781958 4.991247 6.658560 4.166469 5.971889 3.810542 6.231422 2.491165 6.745502 6.357401 5.949716 6.214757 4.448178 7.098466 2.160285 6.421353 2.696374 7.707534 3.410178 7.537429 1.094699 8.620747 3.921832 8.463365 2.186737 8.968179 3.448869 7.018453 7.732200 5.595623 7.303210 6.478844 6.272871 5.888049 4.592648 6.392124 3.790388 7.355241 0.000000 2.873037 6.099335 8.550579 10.981651 7.001544 9.291858 5.852023 8.822628 10.784767 9.438349 10.942735 8.263577 10.383983 3.462015 7.643415 4.697044 7.880827 2.170946 6.874069 3.921425 8.508464 1.093457 7.060386 3.447564 8.668574 2.186273 7.992928 11.546972 11.150337 9.316905 9.623035 12.032975 10.640036 7.077815 8.958982 4.817838 7.452792 5.015437 9.232281 0.000000 6.926177 2.872321 8.601835 8.572761 7.775777 7.001282 7.064488 5.852036 10.167441 9.422365 9.431786 8.499999 8.268100 6.264458 3.462812 6.688846 4.699964 6.301284 2.171055 6.275963 3.920901 6.368749 1.093572 6.338806 3.447189 6.384437 2.186299 10.823937 10.888126 8.969365 10.252350 10.214357 9.228873 7.964284 7.083541 6.967809 4.826821 6.574263 5.015184 6.729965 0.000000 5.732664 4.549947 6.584086 9.999595 6.286504 7.790720 4.917705 7.717788 9.398937 8.478393 9.224577 6.970637 9.023617 3.456689 6.958588 4.685818 6.671395 3.897348 6.211581 2.168844 8.295211 3.441723 6.958659 1.094770 8.879191 2.181311 8.287736 10.410831 9.493347 8.752607 8.879044 10.230955 8.532358 6.966449 7.066422 5.626590 5.744891 2.520625 8.979886 4.354484 6.679511 0.000000 8.343113 5.732720 8.946135 6.605980 7.972857 6.276613 8.006454 4.911660 9.215385 8.692718 8.470706 8.469741 6.968543 8.228703 3.458118 7.851717 4.686990 8.457199 3.897129 8.732565 2.168976 9.133115 3.441466 9.387389 1.094954 9.577764 2.181769 9.453417 10.210447 7.864534 9.560144 8.987815 8.763558 7.786662 6.962503 7.702489 5.629881 8.806727 2.522153 9.504460 4.354746 9.942012 0.000000 4.946524 5.584709 8.453497 11.437397 7.535850 9.401377 6.183962 9.067266 11.081331 9.938849 11.034205 8.540091 10.631137 3.952184 7.874220 5.419543 7.968466 3.420900 6.923580 3.440115 9.009611 2.171797 7.251900 2.187275 9.276332 1.094930 8.472219 11.998216 11.299631 10.022502 10.240661 12.091009 10.498164 7.939846 8.855279 6.006176 7.265015 4.358944 9.810990 2.513984 6.756670 2.521044 10.258259 0.000000 7.955822 4.947136 9.742628 8.476980 8.719402 7.531817 8.346365 6.182056 10.677352 9.993550 9.932860 9.414292 8.542401 7.880494 3.955002 7.963018 5.423279 7.849920 3.421975 8.214606 3.441202 8.151122 2.172233 8.502456 2.187964 8.472178 1.094990 11.112810 11.566132 9.303551 10.836037 10.588246 9.990582 8.665652 7.942300 7.949902 6.014310 8.489166 4.361064 8.381984 2.514577 8.983536 2.522178 8.931719 0.000000 C19H18Cl2N4O2 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 0 387.13489999999973 AuxInfo=1/0/N:24,25,26,27,9,20,21,22,23,10,11,16,17,14,15,18,19,12,13,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.1,27.1/rA:45ClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;s9;s9;s3s5s10;s4s6s11;;;s7s14;s8s15;s1s14;s2s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s9;s9;s10;s10;s11;s11;s5;s6;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1658229 0.1151131 0.0818092 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= 21321 NPrTT= 107572 LenC2= 17241 LenP2D= 51319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.58D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2022.22668414102 -2021.39693077239 0.829753368635 -2022.33594444085 -0.939013668465 -2022.67765269708 -0.341708256228 -2022.70125177225 -0.023599075173 -2022.75134145168 -0.050089679432 -2022.75375374368 -0.002412291991 -2022.75410947898 -0.000355735307 -2022.75420717189 -0.000097692905 -2022.75421204577 -0.000004873885 -2022.75429102365 -0.000078977881 -2022.75429163022 -0.000000606562 -2022.75429026653 0.000001363684 -2022.75430060288 -0.000010336345 -2022.75430107956 -0.000000476681 -2022.75430108461 -0.000000005049 -2022.75430108531 -0.000000000704 -2022.75430108542 -0.000000000107 -2022.75430108539 0.000000000024 -2022.75430109 19 2.014851973542e+03 -9.998656595341e+03 3.339480515575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652408 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= 690000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.28D+03 2.36D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 4.13D+02 2.64D+00. 135 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 2.41D+00 1.42D-01. 135 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.54D-03 2.54D-03. 112 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.61D-07 2.66D-05. 16 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.56D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 4.53D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 671 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.794 -73.695 225.639 22.687 30.755 232.409 812.284 -168.627 365.194 54.202 80.127 509.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8466.800S Sat Mar 3 05:29:55 2018 -100.71583 -100.70955 -18.75714 -18.73988 -14.08255 -14.06598 -14.06065 -14.04862 -10.02426 -10.00624 -9.98150 -9.97493 -9.96173 -9.94957 -9.94596 -9.93918 -9.93087 -9.92934 -9.92733 -9.92550 -9.92378 -9.92367 -9.92326 -9.91815 -9.91716 -9.91598 -9.90903 -9.19484 -9.18850 -7.02042 -7.01409 -7.00689 -7.00672 -7.00059 -7.00036 -0.98357 -0.96698 -0.93739 -0.92284 -0.82693 -0.81934 -0.79886 -0.78557 -0.76987 -0.76339 -0.73853 -0.71074 -0.70099 -0.68158 -0.67558 -0.66631 -0.62175 -0.60499 -0.57974 -0.56528 -0.56335 -0.55350 -0.54698 -0.53958 -0.52585 -0.49843 -0.48795 -0.47309 -0.46502 -0.45930 -0.44753 -0.43151 -0.42889 -0.41970 -0.41819 -0.41166 -0.40195 -0.39950 -0.39408 -0.39309 -0.38817 -0.38794 -0.38430 -0.37232 -0.36777 -0.36037 -0.35165 -0.33933 -0.33744 -0.33137 -0.32768 -0.32542 -0.32129 -0.31736 -0.31406 -0.30144 -0.30016 -0.29402 -0.28456 -0.27760 -0.26964 -0.25928 -0.25197 -0.23902 -0.23587 -0.22971 -0.22214 -0.21358 -0.20454 -0.20225 -0.10434 -0.09484 -0.05553 -0.04994 -0.04221 -0.02991 -0.02772 -0.02403 -0.01233 -0.00242 0.02966 0.05536 0.07338 0.08898 0.09105 0.09354 0.09589 0.10588 0.11079 0.11744 0.12178 0.12466 0.12681 0.12873 0.13106 0.13294 0.13573 0.13813 0.13958 0.15044 0.15352 0.16480 0.16836 0.17568 0.18502 0.19127 0.19615 0.20386 0.20459 0.21121 0.22020 0.22255 0.22337 0.23375 0.23674 0.24784 0.25151 0.25450 0.26019 0.26478 0.26974 0.27495 0.28470 0.29152 0.29625 0.30163 0.30857 0.31422 0.31801 0.32182 0.32656 0.32776 0.33740 0.34549 0.34659 0.34852 0.35172 0.35302 0.35759 0.35955 0.36258 0.36968 0.37502 0.37617 0.37883 0.38220 0.38356 0.38784 0.38941 0.39296 0.39441 0.40115 0.40362 0.40641 0.40978 0.41774 0.41937 0.42690 0.43134 0.43429 0.44865 0.45388 0.45572 0.47401 0.48737 0.49081 0.49476 0.50034 0.50627 0.50942 0.51562 0.52686 0.53300 0.55361 0.55744 0.56590 0.57906 0.58085 0.59097 0.60283 0.60469 0.61150 0.61234 0.62020 0.63263 0.63452 0.65166 0.66462 0.67061 0.67549 0.68305 0.68883 0.68987 0.70993 0.71526 0.72818 0.74126 0.74944 0.76905 0.77627 0.79126 0.80455 0.81895 0.82962 0.83973 0.85941 0.86523 0.88053 0.88779 0.89798 0.91321 0.91898 0.93314 0.94005 0.94724 0.96428 0.97712 0.98431 0.99269 0.99379 0.99858 1.01300 1.01959 1.03419 1.04548 1.06627 1.07334 1.11347 1.11844 1.12336 1.12607 1.15119 1.16493 1.16776 1.17325 1.20089 1.20682 1.22205 1.22981 1.24442 1.28146 1.29870 1.31760 1.37320 1.39965 1.43250 1.46175 1.46381 1.51772 1.54812 1.69981 1.72771 5.86648 5.88353 5.90077 5.91684 5.92043 5.94187 8.81427 8.82225 22.25307 22.26260 22.38482 22.45813 22.50248 22.50961 22.55172 22.55774 22.57451 22.57972 22.58902 22.61878 22.64596 22.65313 22.65706 22.67101 22.67652 22.75775 22.76387 31.42040 31.42692 31.51686 31.52754 41.54910 41.56532 217.71735 217.72488 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 45 Cl Cl O O N N N N C 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 -0.065763 -0.062082 -0.243835 -0.218014 -0.392639 -0.389152 0.038039 0.040048 -0.374579 -0.575914 -0.532942 0.283067 0.219568 0.528930 0.521194 -0.363586 -0.368554 -0.285175 -0.289683 -0.349163 -0.355156 -0.224532 -0.225640 -0.226660 -0.229186 -0.216435 -0.220547 0.225724 0.232304 0.255167 0.252386 0.236300 0.243717 0.295675 0.327408 0.233613 0.237861 0.285702 0.290794 0.258130 0.256257 0.237129 0.235576 0.238133 0.236514 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 27 Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C -0.065763 -0.062082 -0.243835 -0.218014 -0.096964 -0.061744 0.038039 0.040048 0.083448 -0.068360 -0.052924 0.283067 0.219568 0.528930 0.521194 -0.129972 -0.130694 -0.285175 -0.289683 -0.063461 -0.064362 0.033598 0.030617 0.010468 0.006390 0.021699 0.015967 0.00000 -1.20631282e+00 -4.73287374e-01 2.54342395e-01 4.07794385e+02 -7.36948880e+01 2.25638965e+02 2.26869909e+01 3.07548929e+01 2.32409259e+02 -4.3217 -3.4809 -2.4399 -0.0023 -0.0020 -0.0013 3.8565 8.0204 21.0634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.7626 7.7719 21.0556 23.4498 30.5770 50.0206 57.9418 60.2021 68.0188 111.7352 125.5945 131.0321 149.7838 163.4492 170.6237 174.4706 181.3080 197.5554 218.0858 228.2883 242.8585 258.4183 322.2570 324.6883 329.2103 334.0665 356.5193 374.6905 400.4365 441.0093 445.5661 455.1174 456.2899 483.8488 518.0403 526.4220 533.1401 556.9722 595.7014 622.8926 627.1188 646.3140 650.8610 683.6766 686.6477 692.1109 725.0835 727.2870 740.7306 766.0824 767.7250 790.6674 833.9772 839.2492 870.3561 878.6452 879.8692 945.1071 946.6942 947.9915 949.0803 963.2778 966.1194 981.4128 1002.1318 1003.0943 1010.7973 1011.5158 1022.4536 1037.3234 1038.3568 1048.9430 1075.6918 1113.4733 1122.7641 1127.7662 1139.2365 1164.3235 1170.6839 1172.0831 1186.0269 1223.3320 1227.4895 1232.9422 1262.8975 1284.8917 1286.4586 1314.3675 1327.0374 1331.4865 1351.4691 1355.8988 1380.7426 1381.4787 1425.3732 1426.6574 1443.9028 1456.7396 1459.6396 1460.3840 1470.4528 1503.7978 1516.8818 1555.1775 1557.6702 1579.2716 1582.5307 1604.9422 1606.1685 1629.0152 1644.5661 2973.6637 3009.8903 3013.5606 3022.8271 3024.4222 3027.9365 3070.1912 3091.5965 3138.6660 3141.2265 3153.0080 3155.3231 3165.9985 3168.4913 3177.4688 3179.3389 3362.9060 3373.2706 11.7901 8.4269 8.3899 7.6028 7.5536 5.8538 7.1390 5.4776 6.6223 4.5567 7.0465 5.1746 3.7563 7.6056 5.1921 4.9078 5.7091 5.0853 2.6541 3.2982 3.4392 4.2655 4.5394 5.3053 7.9141 6.1195 6.2880 7.1557 4.5152 3.9514 6.1578 3.3548 3.4202 5.2698 5.8796 3.3014 3.4895 3.1499 5.0978 6.2814 5.9828 1.2620 2.7655 3.4143 6.7530 1.4141 3.8234 3.7491 3.8186 1.2499 1.2462 2.0265 4.8373 4.5365 3.1643 1.3474 1.3465 1.9082 2.3863 2.3889 1.7659 1.3900 1.3933 3.1647 1.3490 1.3521 6.7593 6.5355 2.8854 2.0116 2.0118 3.2618 3.1444 2.4358 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