Gaussian 09 GINC-KIMIK2069 CBGUSER 000207053 EM64L-G09RevD.01 9-Nov-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 387.1315999999997 0 1 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30243.inp" -scrdir="/scratch/" chk=000207053.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 000207053 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 35 35 16 16 16 14 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 22 24 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 33 23 34 24 35 25 36 26 26 37 27 27 38 39 40 1.7304 1.7294 1.3687 0.994 1.2195 1.2146 1.4053 1.4298 1.0294 1.4117 1.4304 1.0249 1.4073 1.407 1.4961 1.3956 1.4092 1.4961 1.0995 1.4077 1.3894 1.0957 1.0875 1.4127 1.4068 1.4122 1.4065 1.3922 1.0876 1.3953 1.0965 1.3925 1.0881 1.3956 1.0961 1.3952 1.3993 1.0916 1.3955 1.3991 1.0916 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 16 16 22 16 16 23 17 17 24 17 17 25 1 1 18 19 19 26 2 2 20 21 21 27 22 22 23 24 24 25 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 18 26 26 26 37 37 20 27 27 27 38 38 23 39 39 25 40 40 112.8859 125.7052 118.7295 115.4868 125.8874 118.5289 115.5739 117.5221 115.8717 126.5599 120.2298 122.1187 117.5933 120.9922 118.1369 120.8709 116.9029 120.854 122.2426 120.1045 119.4823 120.4126 122.5872 120.8068 116.5761 122.9749 123.0485 113.9592 118.8967 120.6566 120.445 116.7351 122.9713 120.2925 116.945 122.6808 120.374 118.0584 121.5438 120.3977 119.6505 120.3323 120.0172 118.0379 121.6273 120.3348 119.6068 120.3972 119.996 118.4064 118.7846 122.809 121.0753 119.3966 119.5281 118.4539 118.7866 122.7596 121.0582 119.3966 119.5452 118.1143 120.9325 120.9532 118.1635 120.8913 120.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 16 16 33 33 16 16 34 34 17 17 35 35 17 17 36 36 1 1 18 18 19 19 37 37 2 2 20 20 21 21 38 38 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 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 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 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 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 1 26 1 26 26 37 26 37 2 27 2 27 27 38 27 38 23 39 23 39 22 39 22 39 25 40 25 40 24 40 24 40 177.9377 -2.3096 1.9004 179.9237 178.523 -3.4537 178.0164 -2.3613 1.2973 -179.0804 -2.7675 178.7091 176.0384 -2.485 178.7409 -1.4055 -0.096 179.7575 0.289 -179.6136 -177.4012 2.6961 179.8588 0.1099 -2.7287 177.5223 22.3459 -155.715 -155.1038 26.8354 -1.0254 178.8746 -178.1847 1.7153 1.3675 -178.3664 178.6528 -1.081 132.6877 -48.7902 -44.5429 133.9792 -179.508 0.0275 0.2312 179.7668 -0.9632 179.5003 178.7682 -0.7683 179.5629 -0.4089 -0.0701 179.9581 -179.5502 0.4885 0.0592 -179.9022 179.8542 -0.053 -0.0029 -179.9101 -179.8086 0.236 0.04 -179.9154 -179.9966 0.0384 -0.0245 -179.9895 -0.0145 179.9803 179.947 -0.0582 179.9569 -0.0207 -0.1347 179.8877 -0.0551 179.9488 179.9004 -0.0956 -179.9599 0.0453 0.005 -179.9898 -0.0174 179.9774 179.9878 -0.0173 -179.971 0.0586 0.0065 -179.9639 0.0321 -179.9976 -179.9719 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100288 LenC2= 14235 LenP2D= 43400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.01D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00683 0.00777 0.01297 0.01363 0.01411 0.01471 0.01552 0.01618 0.01685 0.01765 0.01786 0.01790 0.01882 0.01986 0.01994 0.02013 0.02037 0.02059 0.02064 0.02079 0.02095 0.02096 0.02109 0.02114 0.02119 0.02120 0.02124 0.02133 0.02136 0.02146 0.02148 0.02168 0.02172 0.02212 0.03260 0.04766 0.04810 0.15449 0.15506 0.15966 0.15997 0.15999 0.16000 0.16000 0.16000 0.16003 0.16009 0.16018 0.16041 0.16119 0.16192 0.21095 0.21998 0.22153 0.22500 0.23113 0.23154 0.23510 0.23571 0.23679 0.23723 0.24121 0.24644 0.24939 0.24951 0.25000 0.25003 0.25037 0.25620 0.28183 0.30698 0.32167 0.32521 0.33109 0.33761 0.34076 0.34202 0.34533 0.34630 0.34637 0.35000 0.35031 0.35045 0.35087 0.35111 0.36877 0.37990 0.40023 0.40952 0.41046 0.41422 0.41595 0.41683 0.42699 0.42926 0.43108 0.43768 0.44115 0.44514 0.44569 0.44828 0.45355 0.45880 0.46006 0.46237 0.46536 0.46694 0.47975 0.48667 0.48984 0.50018 0.51901 0.55599 0.76945 0.86181 0.97037 RFO step: Lambda=-2.16305145D-08. 1 2 0.00068407 0.00000024 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.45293 3.45024 2.66544 1.86665 2.40653 2.40155 2.62336 2.68180 1.94768 2.63473 2.68729 1.93094 2.67633 2.68964 2.86405 2.66828 2.68292 2.85197 2.07384 2.67317 2.65148 2.06784 2.07396 2.69078 2.68762 2.68920 2.68656 2.65034 2.06937 2.66596 2.06072 2.65128 2.07067 2.66593 2.06060 2.66068 2.67242 2.06959 2.66043 2.67202 2.06955 2.06564 2.06551 1.95657 2.23338 2.01202 2.03779 2.24075 2.03768 2.00469 2.04922 2.01492 2.21904 2.06790 2.18093 2.03429 2.13847 1.98556 2.15905 2.06887 2.10164 2.11268 2.10297 2.06083 2.11938 2.16258 2.09219 2.02842 2.15273 2.10896 2.02147 2.09509 2.09384 2.09426 2.03176 2.16189 2.08953 2.03631 2.15493 2.09195 2.07841 2.10657 2.09820 2.08133 2.08226 2.11959 2.07752 2.11032 2.09534 2.07967 2.08364 2.11987 2.06566 2.07914 2.13839 2.12660 2.07903 2.07756 2.06663 2.07908 2.13748 2.12681 2.07851 2.07787 2.05211 2.11030 2.12078 2.05294 2.10940 2.12085 -3.13635 0.00241 0.00124 -3.13947 3.14048 -0.00022 -3.14079 0.00127 0.00318 -3.13794 -0.02610 3.12393 3.10297 -0.03018 -3.14062 0.00089 0.01330 -3.12837 0.00381 -3.12198 -3.13908 0.01831 -3.14157 0.00288 0.00150 -3.13724 0.00611 -3.13633 -3.13693 0.00382 -0.00954 3.11467 -3.13938 -0.01517 0.00867 -3.12849 3.13949 0.00233 3.01005 -0.13975 -0.12000 3.01339 3.14088 -0.00072 -0.00362 3.13796 -0.00230 3.13930 3.13471 -0.00688 -3.14088 0.00065 0.00027 -3.14140 3.14087 -0.00079 -0.00024 3.14128 3.14136 0.00150 -0.00015 -3.14002 -3.14023 0.00318 0.00128 -3.13849 3.14100 -0.00012 -0.00053 3.14154 0.00006 -3.14156 -3.14146 0.00010 3.14125 -0.00091 -0.00205 3.13897 -0.00141 3.14114 3.13832 -0.00232 -3.14117 0.00050 -0.00006 -3.14157 0.00008 -3.14159 -3.14148 0.00003 -3.14137 -0.00022 0.00080 -3.14123 0.00038 -3.14077 3.14102 -0.00013 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 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0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00000 0.00010 0.00007 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00008 -0.00004 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00008 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 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0.00003 -0.00007 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00009 0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00009 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00009 -0.00007 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00003 -0.00001 0.00007 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00003 0.00004 -0.00008 0.00000 0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00084 -0.00086 0.00001 -0.00004 -0.00005 -0.00010 0.00009 0.00004 0.00014 0.00010 0.00036 0.00029 0.00045 0.00038 -0.00030 -0.00026 -0.00038 -0.00035 -0.00007 -0.00019 -0.00001 -0.00013 0.00006 0.00009 -0.00001 0.00002 0.00025 0.00030 0.00032 0.00037 0.00002 0.00014 -0.00003 0.00010 0.00003 -0.00007 0.00007 -0.00003 0.00092 0.00099 0.00087 0.00094 -0.00002 -0.00010 -0.00005 -0.00013 -0.00001 0.00007 0.00009 0.00017 -0.00005 -0.00005 0.00000 -0.00001 0.00006 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00007 -0.00005 -0.00008 -0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00007 0.00009 0.00003 0.00004 0.00006 0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 3.45290 3.45021 2.66540 1.86664 2.40649 2.40152 2.62338 2.68176 1.94767 2.63476 2.68730 1.93093 2.67634 2.68963 2.86410 2.66828 2.68295 2.85202 2.07383 2.67318 2.65146 2.06784 2.07398 2.69076 2.68761 2.68919 2.68657 2.65036 2.06939 2.66598 2.06073 2.65130 2.07069 2.66596 2.06059 2.66071 2.67240 2.06959 2.66046 2.67200 2.06955 2.06566 2.06552 1.95656 2.23329 2.01207 2.03783 2.24078 2.03766 2.00468 2.04926 2.01491 2.21901 2.06787 2.18102 2.03424 2.13847 1.98553 2.15907 2.06889 2.10168 2.11262 2.10297 2.06082 2.11939 2.16256 2.09227 2.02835 2.15276 2.10895 2.02145 2.09513 2.09379 2.09426 2.03181 2.16183 2.08954 2.03628 2.15497 2.09193 2.07846 2.10657 2.09816 2.08130 2.08230 2.11958 2.07759 2.11030 2.09529 2.07966 2.08368 2.11985 2.06569 2.07918 2.13831 2.12660 2.07904 2.07755 2.06666 2.07912 2.13740 2.12682 2.07851 2.07785 2.05215 2.11028 2.12075 2.05297 2.10939 2.12082 -3.13719 0.00154 0.00125 -3.13951 3.14043 -0.00033 -3.14070 0.00131 0.00333 -3.13785 -0.02574 3.12422 3.10342 -0.02981 -3.14091 0.00063 0.01292 -3.12872 0.00373 -3.12217 -3.13909 0.01819 -3.14150 0.00297 0.00149 -3.13722 0.00636 -3.13603 -3.13661 0.00419 -0.00952 3.11481 -3.13941 -0.01507 0.00870 -3.12857 3.13956 0.00230 3.01097 -0.13876 -0.11912 3.01433 3.14086 -0.00082 -0.00366 3.13784 -0.00232 3.13937 3.13480 -0.00670 -3.14093 0.00059 0.00027 -3.14140 3.14093 -0.00072 -0.00023 3.14130 3.14138 0.00146 -0.00017 -3.14009 -3.14029 0.00310 0.00126 -3.13854 3.14101 -0.00012 -0.00050 3.14154 0.00005 -3.14157 -3.14148 0.00009 3.14127 -0.00088 -0.00198 3.13906 -0.00138 3.14118 3.13838 -0.00224 -3.14119 0.00048 -0.00005 -3.14157 0.00009 -3.14158 -3.14148 0.00004 -3.14137 -0.00023 0.00078 -3.14126 0.00037 -3.14077 3.14100 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.003071 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.828896e-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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 22 24 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 33 23 34 24 35 25 36 26 26 37 27 27 38 39 40 1.8272 1.8258 1.4105 0.9878 1.2735 1.2708 1.3882 1.4191 1.0307 1.3942 1.4221 1.0218 1.4163 1.4233 1.5156 1.412 1.4197 1.5092 1.0974 1.4146 1.4031 1.0943 1.0975 1.4239 1.4222 1.4231 1.4217 1.4025 1.0951 1.4108 1.0905 1.403 1.0958 1.4107 1.0904 1.408 1.4142 1.0952 1.4078 1.414 1.0952 1.0931 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 16 16 22 16 16 23 17 17 24 17 17 25 1 1 18 19 19 26 2 2 20 21 21 27 22 22 23 24 24 25 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 18 26 26 26 37 37 20 27 27 27 38 38 23 39 39 25 40 40 112.1029 127.963 115.28 116.7569 128.3857 116.7506 114.8603 117.4116 115.4465 127.1418 118.4822 124.9581 116.5565 122.5251 113.764 123.7043 118.5374 120.4149 121.0475 120.4912 118.077 121.4313 123.9068 119.8734 116.2197 123.3421 120.8343 115.8218 120.04 119.9679 119.992 116.4113 123.8671 119.7215 116.6719 123.4684 119.8597 119.0843 120.6977 120.218 119.2512 119.305 121.4438 119.0333 120.9122 120.0544 119.1565 119.3837 121.4597 118.3533 119.126 122.5207 121.8451 119.1196 119.0354 118.4092 119.1224 122.4684 121.8573 119.0896 119.053 117.5772 120.9113 121.5115 117.6248 120.8597 121.5155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 16 16 33 33 16 16 34 34 17 17 35 35 17 17 36 36 1 1 18 18 19 19 37 37 2 2 20 20 21 21 38 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 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 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 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 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 1 26 1 26 26 37 26 37 2 27 2 27 27 38 27 38 23 39 23 39 22 39 22 39 25 40 25 40 24 40 24 -179.6997 0.1378 0.071 -179.8783 179.9364 -0.0129 -179.9539 0.0729 0.1823 -179.7909 -1.4954 178.988 177.7871 -1.7295 -179.9441 0.0512 0.762 -179.2426 0.2182 -178.8765 -179.8562 1.0491 -179.9984 0.1652 0.0858 -179.7506 0.3501 -179.6985 -179.7327 0.2188 -0.5465 178.4575 -179.8732 -0.8692 0.4965 -179.2495 179.8796 0.1336 172.4631 -8.0072 -6.8753 172.6544 179.9594 -0.0413 -0.2072 179.7921 -0.132 179.8687 179.6054 -0.3939 -179.9592 0.037 0.0152 -179.9887 179.9586 -0.0454 -0.0137 179.9823 179.9868 0.0857 -0.0087 -179.9099 -179.9221 0.1824 0.0731 -179.8223 179.966 -0.0067 -0.0302 179.9971 0.0037 -179.9982 -179.9922 0.0059 179.9806 -0.0523 -0.1173 179.8497 -0.0807 179.974 179.8125 -0.1328 -179.9757 0.0289 -0.0032 -179.9986 0.0047 -179.9999 -179.9934 0.002 -179.9873 -0.0123 0.0458 -179.9792 0.022 -179.9528 179.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.1315999999997 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.397414 0.000000 6.690338 11.041598 0.000000 6.884118 8.547026 4.084087 0.000000 12.039373 6.897637 6.356782 6.187059 0.000000 5.104368 10.676291 2.704108 2.303975 7.074068 0.000000 11.668442 5.107301 6.379886 5.075709 2.309663 6.593089 0.000000 7.534859 8.905626 2.365495 2.365228 4.739017 2.468662 4.347560 0.000000 9.925693 7.500081 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0.09621 0.11381 0.12695 1.17428 0.81409 0.74542 0.52499 0.90884 0.91243 0.83610 0.07367 0.15589 0.25620 1.17440 0.81407 0.76844 0.29216 0.85222 0.91997 0.80302 -0.13904 -0.20970 0.19897 1.17439 0.81408 0.76850 0.28867 0.82032 0.89138 0.86367 -0.05990 -0.10750 0.01307 1.17427 0.81405 0.74373 0.54164 0.90277 0.93685 0.81601 0.06124 0.21893 0.24793 1.17431 0.81408 0.75093 0.54472 0.97191 0.90101 0.77078 0.11746 0.07155 0.23431 1.17427 0.81406 0.74369 0.54173 0.89715 0.89020 0.86859 0.16445 0.12364 0.23223 1.17431 0.81409 0.75046 0.54464 0.87864 0.93382 0.83253 0.06035 0.18527 0.17724 1.17438 0.81395 0.75652 0.58937 0.82583 0.93400 0.83626 -0.06653 -0.02676 0.24987 1.17439 0.81408 0.75667 0.52422 0.91983 0.94969 0.74790 -0.07851 0.14802 0.24207 1.17438 0.81396 0.75686 0.58875 0.92990 0.80068 0.86569 0.03955 -0.00665 0.12573 1.17439 0.81408 0.75671 0.52505 0.89697 0.88535 0.83503 0.09440 0.02066 0.19699 1.17433 0.81410 0.75127 0.51030 0.94692 0.90210 0.78887 0.14522 -0.01104 0.23202 1.17433 0.81410 0.75140 0.50931 0.90416 0.89698 0.83656 0.15758 0.09273 0.11422 0.50733 0.19796 0.51118 0.22063 0.51568 0.24974 0.48254 0.16049 0.49330 0.17876 0.51509 0.23059 0.50203 0.18520 0.51439 0.22924 0.50249 0.18585 0.51682 0.24819 0.51673 0.24782 0.51441 0.22819 0.51428 0.22803 0.47347 0.14693 0.7566 4.2365 -2.2068 4.8364 -187.9905 -151.3214 -170.9494 2.5229 -2.5511 -12.0986 -17.9034 18.7657 -0.8623 2.5229 -2.5511 -12.0986 -199.5534 175.4602 9.6665 99.0678 19.8612 57.8672 -34.8109 37.6411 -48.8383 0.2926 -25221.0143 -3606.6213 -759.7544 -1525.7096 596.1528 -1195.1656 -48.6507 1050.2745 127.8508 -4621.9734 -4174.8244 -763.0827 -67.2175 313.5618 -300.1117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.032087 0.000000 6.504408 11.228027 0.000000 7.079914 8.058902 4.279778 0.000000 12.468954 7.082159 6.444694 6.373843 0.000000 5.191081 10.319749 2.678632 2.349748 7.356620 0.000000 11.720853 5.196598 6.532181 4.927313 2.346641 6.541980 0.000000 7.587931 8.814989 2.435852 2.416908 4.898159 2.466439 4.346572 0.000000 10.058574 7.585973 4.242105 4.174221 2.420508 4.940560 2.460615 2.479895 0.000000 8.908884 7.549772 3.713436 2.763940 3.721870 3.723624 2.931997 1.416253 1.411991 0.000000 7.611628 9.967311 1.410488 3.750738 5.065948 2.990357 5.149221 1.423295 2.831636 2.426429 0.000000 10.044914 8.917558 3.731576 5.050123 2.804580 5.198721 3.730765 2.851049 1.419740 2.433385 2.440683 0.000000 6.531815 8.976548 3.012388 1.273479 6.192169 1.388225 5.191376 1.515591 3.812977 2.479379 2.632051 4.361216 0.000000 11.472157 6.543971 5.748858 5.148114 1.270848 6.302961 1.394239 3.891080 1.509197 2.591021 4.338535 2.491832 5.066420 0.000000 8.916153 10.012798 2.451678 4.884896 4.206586 4.402616 4.906594 2.470542 2.450696 2.805244 1.414579 1.403103 3.907568 3.797974 0.000000 4.112402 10.988722 3.898772 2.972267 8.687365 1.419149 7.680103 3.838330 6.283529 4.994459 4.395948 6.612687 2.522890 7.585032 5.810390 0.000000 13.023879 4.110776 7.953994 6.085501 2.976379 7.872844 1.422055 5.749894 3.837738 4.335940 6.568815 5.013967 6.500592 2.535438 6.264264 8.944512 0.000000 2.782044 12.405827 4.186407 4.372378 9.746582 2.416435 8.939125 4.850173 7.329800 6.139870 5.060611 7.442071 3.750127 8.715501 6.440032 1.423899 10.245858 0.000000 4.637948 10.476701 5.167485 2.896327 9.164846 2.507239 7.822701 4.566655 6.840947 5.455137 5.426804 7.417538 3.066901 7.976763 6.815190 1.422228 8.958209 2.461353 0.000000 13.213700 2.781964 8.703385 6.145350 4.375639 8.198079 2.421596 6.354700 4.847961 4.997430 7.376669 6.150618 6.812377 3.762429 7.291556 9.103354 1.423064 10.473776 8.894062 0.000000 14.217321 4.637534 8.802283 7.389039 2.896375 9.032850 2.504637 6.771460 4.564266 5.367921 7.392870 5.483083 7.688329 3.073236 6.844031 10.178287 1.421667 11.435434 10.279945 2.461866 0.000000 1.827214 13.232397 5.579489 5.346632 11.060398 3.704594 10.116130 6.169469 8.645147 7.401515 6.456796 8.822336 4.948158 9.991068 7.840952 2.436385 11.374709 1.402498 2.810783 11.485879 12.614631 0.000000 4.103057 11.487215 6.342655 4.259289 10.570065 3.772072 9.172725 5.962380 8.251653 6.864252 6.750609 8.810712 4.471954 9.375009 8.154429 2.444143 10.261611 2.817537 1.410765 10.103248 11.606563 2.413678 0.000000 14.550594 1.825788 10.097799 7.475128 5.349414 9.577658 3.709090 7.756213 6.167739 6.393074 8.760827 7.416591 8.193908 4.960110 8.614350 10.443142 2.435455 11.827151 10.159364 1.402998 2.811788 12.803023 11.319153 0.000000 15.457473 4.101738 10.189445 8.514526 4.258858 10.294956 3.770762 8.102353 5.959858 6.688857 8.782194 6.892280 8.928862 4.478601 8.254570 11.381627 2.442460 12.677616 11.376084 2.817493 1.410750 13.812389 12.660236 2.413995 0.000000 2.797405 12.847782 6.545499 5.341124 11.467868 4.269194 10.257747 6.674556 9.086651 7.750027 7.219902 9.464757 5.277648 10.321686 8.632637 2.852153 11.419504 2.464257 2.468901 11.356592 12.729794 1.407969 1.414182 12.608878 13.841765 0.000000 15.639223 2.795968 10.801640 8.580783 5.341481 10.566892 4.270261 8.561580 6.671747 7.155086 9.418628 7.771710 9.179926 5.286474 9.072978 11.529048 2.849972 12.884005 11.349194 2.463965 2.468850 13.926276 12.556106 1.407840 1.413972 13.813172 0.000000 9.058172 6.719356 4.546055 2.275909 4.154369 3.916565 2.700923 2.112519 2.217607 1.097426 3.385502 3.456557 2.536060 2.903866 3.900018 4.990678 3.969800 6.279478 5.158596 4.343838 5.190722 7.426257 6.533783 5.739989 6.399856 7.573516 6.660485 0.000000 11.049365 9.167958 4.630887 6.106420 2.419625 6.279775 4.014912 3.945013 2.162275 3.416285 3.442450 1.094252 5.453743 2.637666 2.183433 7.696339 5.112243 8.489133 8.511613 6.389727 5.293501 9.877317 9.904884 7.545297 6.669362 10.548337 7.702658 4.360661 0.000000 9.153117 11.022226 2.690009 5.871837 4.848000 5.079664 5.867649 3.461588 3.444722 3.902732 2.180941 2.170878 4.806908 4.662614 1.097492 6.439204 7.179401 6.870108 7.564921 8.276557 7.629304 8.266826 8.849852 9.568707 9.033878 9.187886 9.940523 4.997218 2.522408 0.000000 5.143022 10.989784 1.803732 3.225055 7.345956 1.030668 6.855637 2.534321 4.951102 3.935355 2.519652 4.920190 2.052186 6.409212 3.902144 2.096011 8.241016 2.541443 3.402155 8.718428 9.302021 3.939992 4.540148 10.116076 10.621114 4.785019 11.015435 4.384177 5.954406 4.403002 0.000000 10.965645 5.119204 6.190384 4.038857 3.226737 5.835921 1.021810 3.851201 2.551054 2.489011 4.875717 3.952042 4.457183 2.066516 4.918544 6.882745 2.070772 8.191417 6.920969 2.514175 3.378090 9.311073 8.246536 3.912990 4.513195 9.373475 4.756338 1.938698 4.476155 5.960483 6.265776 0.000000 2.897959 12.926194 3.618660 4.890320 9.648554 2.634864 9.101704 4.826243 7.257149 6.206700 4.720986 7.159201 4.020445 8.711672 6.018436 2.195148 10.462798 1.095062 3.458880 10.829549 11.571353 2.170736 3.912510 12.210916 12.868224 3.449462 13.188491 6.531031 8.154007 6.290403 2.306064 8.443781 0.000000 5.728346 9.413671 5.396316 2.182469 8.555927 2.756224 7.026338 4.281815 6.330719 4.919323 5.369470 7.089625 2.783113 7.327926 6.686800 2.174885 8.082262 3.445440 1.090489 7.923172 9.436542 3.901227 2.187349 9.155734 10.474620 3.460337 10.376542 4.439584 8.171572 7.549576 3.770886 6.083244 4.356712 0.000000 12.417831 2.896044 8.332166 5.356643 4.897263 7.526637 2.645057 5.921021 4.827231 4.663637 7.080754 6.212372 6.159199 4.036438 7.204887 8.320889 2.197249 9.717007 8.000356 1.095751 3.461017 10.658104 9.159963 2.170009 3.913120 10.446515 3.448796 3.834256 6.628857 8.246786 8.140054 2.287707 10.153388 6.996656 0.000000 14.224897 5.727868 8.488232 7.628423 2.180938 9.039424 2.751074 6.663934 4.279809 5.317262 7.083867 4.953941 7.750983 2.785260 6.351951 10.271564 2.175181 11.455647 10.519555 3.445929 1.090424 12.698134 11.885663 3.902165 2.187448 12.930900 3.460275 5.362253 4.580144 7.027434 9.189320 3.752087 11.488770 9.753120 4.359225 0.000000 4.965605 11.300588 7.303236 4.695191 11.068369 4.666175 9.490169 6.671334 8.829147 7.420309 7.590255 9.516091 5.156375 9.839121 8.972293 3.433975 10.474031 3.912718 2.166430 10.168146 11.854254 3.407585 1.095181 11.306247 12.821391 2.168580 12.597262 6.945381 10.607049 9.731326 5.513474 8.522787 5.007685 2.512722 9.170462 12.224922 0.000000 16.377326 4.964171 10.909439 9.501535 4.693324 11.195478 4.663570 8.930237 6.668713 7.530278 9.499151 7.452723 9.846581 5.160778 8.845099 12.327292 3.432371 13.595332 12.379510 3.912652 2.166073 14.762747 13.681646 3.407842 1.095159 14.839672 2.168565 7.336636 7.083722 9.538566 11.462546 5.487467 13.734921 11.499807 5.008271 2.512427 13.870099 0.000000 2.933683 13.657161 7.597167 6.358103 12.543554 5.361887 11.283632 7.765210 10.169356 8.823956 8.306426 10.557845 6.357498 11.387441 9.717939 3.945217 12.414552 3.451601 3.462711 12.290704 13.742262 2.181389 2.193325 13.511476 14.825637 1.093090 14.745589 8.611201 11.641285 10.254519 5.855046 10.380757 4.345812 4.370425 11.350721 13.972859 2.517184 15.836611 0.000000 16.659614 2.931559 11.893749 9.587107 6.358067 11.617553 5.362924 9.644797 7.762335 8.241015 10.511522 8.846451 10.229679 6.366010 10.157371 12.547728 3.942964 13.915144 12.314108 3.451119 3.462595 14.930132 13.487925 2.180669 2.193117 14.770075 1.093019 7.720839 8.741750 11.013152 12.087168 5.826243 14.244573 11.319328 4.344452 4.370326 13.477784 2.517285 15.680674 0.000000 6.903009 11.967193 0.987787 5.257655 6.709948 3.620776 7.105711 3.278974 4.707049 4.428266 2.003419 3.912558 3.994579 6.177250 2.516821 4.755426 8.516993 4.843462 6.076554 9.370304 9.250320 6.197887 7.192046 10.749269 10.654894 7.273474 11.364123 5.352706 4.642753 2.325995 2.675859 6.874075 4.106679 6.361002 9.078979 8.832081 8.185104 11.304995 8.293106 12.456678 0.000000 0.2914194 0.0514580 0.0437699 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 19701 NPrTT= 100288 LenC2= 14210 LenP2D= 43167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.39D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2023.74816331832 -2023.60437507668 0.143788241637 -2024.03522040602 -0.430845329339 -2024.07793460921 -0.042714203188 -2024.25845638185 -0.180521772643 -2024.26363958993 -0.005183208074 -2024.26512664108 -0.001487051155 -2024.26549985062 -0.000373209540 -2024.26555301598 -0.000053165361 -2024.26587511665 -0.000322100663 -2024.26588671962 -0.000011602973 -2024.26587997395 0.000006745671 -2024.26588837249 -0.000008398538 -2024.26588867630 -0.000000303811 -2024.26588868385 -0.000000007554 -2024.26588868407 -0.000000000218 -2024.26588868411 -0.000000000042 -2024.26588868406 0.000000000049 -2024.26588868 18 2.017695512823e+03 -9.516450726967e+03 3.096872479019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 402653184 MDV= 402450547 LenX= 402450547 LenY= 402351510 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. 2.97673521e-01 1.66676608e+00 -8.68236212e-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 17 17 8 8 8 7 7 6 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 0.039759949 0.020535541 -0.000752158 -0.009916045 -0.039795889 -0.018205283 0.028187100 0.016847162 -0.012263469 -0.022733020 -0.067638273 0.003056173 -0.035178498 0.049372518 0.043106510 0.004505531 -0.003013614 0.000860219 -0.002991304 -0.001364411 0.003796672 -0.003763692 -0.002277795 0.003479919 -0.008413336 0.000881143 0.001139944 -0.001197849 -0.009613676 0.000083156 -0.008932947 -0.000288755 0.003674753 -0.009794639 0.006215494 0.002167257 0.030584128 0.062636500 -0.002305168 0.029031000 -0.049976338 -0.042492447 0.001933704 -0.001109730 -0.000029214 -0.014551678 0.013968506 0.000056510 0.016509346 0.003990397 -0.007193904 -0.005234295 -0.002050395 0.000124082 -0.014679616 -0.012366482 0.000501545 0.001855045 0.005090458 0.001828247 0.001135216 0.016365618 0.009701146 -0.018485240 -0.008286727 0.000249229 0.002285868 -0.007574103 0.000136059 0.005142191 0.018190000 0.007762353 -0.006213070 0.001049834 0.004580982 0.004093127 -0.008544842 0.000331450 -0.007887473 -0.000215629 0.004869184 0.001914236 0.002082880 -0.001755103 0.000200598 -0.001004343 0.000646479 0.001498427 0.005628365 -0.002752826 -0.006023720 -0.003652828 -0.002925801 0.000720940 0.003409518 0.001265055 -0.000126309 0.004943238 -0.000155921 0.004335401 0.004023218 -0.000074805 0.003186588 -0.001805480 -0.003053818 0.000077325 -0.004584766 -0.003062536 -0.000097193 -0.002262822 0.000091568 -0.001385714 0.000946328 0.001486920 0.003839712 -0.001098199 0.000086738 -0.002857964 -0.002557356 0.000217820 -0.000331828 -0.005094264 0.001722483 0.067638273 0.015449881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2024.29318562721 -2024.29321269840 -0.000027071197 -2024.29321269673 0.000000001671 -2024.29321275778 -0.000000061043 -2024.29321281456 -0.000000056786 -2024.29321281658 -0.000000002019 -2024.29321281659 -0.000000000005 -2024.29321281664 -0.000000000049 -2024.29321282 8 2.016373555649e+03 -9.468768203582e+03 3.073634756914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 402653184 MDV= 402450547 LenX= 402450547 LenY= 402351510 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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15.952811 15.954183 15.953660 15.953628 15.955535 15.955626 15.955175 15.955075 15.954424 15.954407 21.398069 21.398075 20.479070 20.479035 20.497532 20.497499 20.497551 20.497548 2.579534 2.429292 2.439710 2.112234 2.108684 1.610890 1.978466 1.953693 2.230436 2.241304 1.736820 1.705133 1.679082 1.713624 2.014032 2.017873 1.758593 1.641953 1.677002 1.563715 1.494534 1.613049 1.562220 1.640333 1.715826 1.612318 1.482729 1.544282 1.312508 1.299725 1.538511 1.598460 1.521915 1.491622 1.312299 1.316108 1.679785 1.369313 1.491758 1.394853 1.697185 1.710401 1.432942 2.122952 2.075493 1.886971 1.214548 1.241170 1.453615 1.530686 1.868454 1.478657 1.578030 1.610655 1.679157 1.776734 1.571444 1.622415 2.392712 2.394645 1.368752 1.765879 1.614813 1.615346 2.396477 2.410898 1.592123 1.580905 1.732337 1.717234 1.502136 1.463614 1.573955 1.623937 2.627693 2.634801 1.910573 1.587972 2.140581 1.463510 1.688482 1.800921 1.800504 1.466421 1.851497 1.666941 1.610006 1.880142 1.435268 1.337802 1.518227 1.359283 1.482880 1.762021 1.704477 1.959520 1.520507 1.677879 2.003708 1.816474 1.250014 1.188100 1.326441 1.254144 1.560513 1.406341 1.518213 1.654343 1.295423 1.272021 2.039591 1.310451 1.638161 1.451690 1.534837 1.317139 1.343495 1.407504 1.357000 1.644879 1.794010 1.817603 1.594413 1.582609 1.563925 1.411437 1.377058 1.657434 1.460753 2.079023 2.075716 1.622940 2.056732 1.888640 1.527781 1.662638 1.735681 1.821618 1.531737 1.810879 2.175655 2.144568 1.587377 1.809405 2.142218 1.537383 1.959782 1.539162 2.161174 2.184511 2.362982 2.227759 2.237279 1.648626 2.394323 2.050949 1.521271 1.512516 2.088291 2.454446 2.450346 1.733540 2.451216 2.604225 2.426831 1.742383 2.269790 2.565007 2.582413 2.169336 2.245038 2.759188 2.521315 2.965500 3.072503 2.284928 2.213826 2.399138 2.335139 2.685272 2.619876 2.817815 2.697929 2.835266 2.663436 2.844560 2.956457 2.901010 2.654741 2.534059 2.602602 2.702040 2.928349 2.641814 2.613346 2.517855 2.954820 2.593359 2.873611 2.735512 2.790200 2.552161 2.762026 2.823600 2.662353 2.865673 2.872017 2.922400 2.884509 2.903536 2.909565 2.942699 2.786787 2.916371 2.949439 2.914149 2.964930 2.908504 3.050097 3.028200 3.116905 3.144629 3.135058 2.986379 3.165907 3.084251 2.877889 2.714489 2.767343 2.893113 2.921461 2.705357 2.700941 2.900351 3.020335 2.941105 3.028177 3.706984 3.742836 3.343112 3.165348 5.025189 5.072052 5.104855 16.519305 16.519102 16.524585 16.523446 16.571592 16.572346 34.861117 34.863355 57.410586 57.408558 57.409325 57.412030 57.404038 57.405467 57.405615 57.407320 57.408172 57.400934 57.402980 57.393701 57.393505 57.395304 57.397047 57.395585 57.396304 57.382837 57.382685 57.384936 80.070969 80.071470 105.845373 105.844527 105.843333 561.923159 561.927496 2.016373555649D+03 PT8502.900S Thu Nov 9 14:17:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O O N N C 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 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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 0.74383 1.22402 0.97459 1.01036 1.08730 0.93042 1.78703 1.79873 1.80180 0.22855 0.22765 0.22795 0.72305 0.87179 0.90506 0.66786 0.88964 0.96993 0.74383 1.22402 0.97461 1.01033 1.08791 0.92996 1.80331 1.78168 1.80255 0.22726 0.22894 0.22787 0.93042 0.65512 0.91486 0.97304 0.56565 0.98258 1.13223 0.85956 0.93735 0.90327 1.09274 1.07526 1.30568 0.36107 0.31733 0.52589 1.13250 0.85921 0.96985 0.86792 1.28233 1.05898 1.03992 0.43870 0.24450 0.39117 1.13251 0.85919 0.97138 0.86628 1.18216 1.16455 1.03245 0.33587 0.33673 0.38893 1.15913 0.83106 0.82266 0.76930 0.96898 1.02352 1.13310 0.10347 0.22090 0.45835 1.15912 0.83110 0.82104 0.76276 0.98623 0.98435 1.15334 0.19634 0.12642 0.46425 1.17429 0.81382 0.74536 0.50221 0.91751 0.88433 0.82104 -0.03358 -0.12009 0.23039 1.17432 0.81385 0.74830 0.48838 0.89427 0.92005 0.80335 -0.09572 -0.26062 0.22367 1.17436 0.81384 0.74784 0.62710 0.91091 0.95824 0.74448 0.07651 0.13667 0.22064 1.17447 0.81382 0.77212 0.35644 0.76917 0.94345 0.80676 0.00381 -0.08424 0.18353 1.17441 0.81397 0.75748 0.56905 0.93978 0.93382 0.72698 0.08737 0.13634 0.19663 1.17449 0.81394 0.78420 0.25365 0.86055 0.87798 0.75758 0.12072 0.05923 0.16525 1.17450 0.81395 0.78694 0.24932 0.90690 0.83470 0.75290 0.06748 0.11953 0.16740 1.17431 0.81410 0.74435 0.54794 0.91103 0.92027 0.81034 0.06845 0.13516 0.26775 1.17440 0.81410 0.76741 0.30301 0.84774 0.91319 0.80794 -0.12916 -0.19394 0.18620 1.17440 0.81411 0.76763 0.29878 0.84578 0.91513 0.80667 -0.14119 -0.19392 0.18841 1.17430 0.81406 0.74445 0.55647 0.89376 0.93407 0.81269 0.04917 0.21683 0.24528 1.17435 0.81409 0.75238 0.55199 0.96262 0.89186 0.77228 0.12612 0.07949 0.23277 1.17430 0.81407 0.74392 0.55899 0.92289 0.90383 0.81513 0.17360 0.08807 0.24648 1.17434 0.81410 0.75220 0.55236 0.88354 0.97278 0.77133 0.02702 0.18390 0.22554 1.17451 0.81396 0.75225 0.62986 0.79470 0.91211 0.82390 -0.05326 -0.04270 0.23730 1.17442 0.81411 0.75691 0.53175 0.90598 0.94256 0.75321 -0.07224 0.14565 0.23741 1.17451 0.81397 0.75246 0.62887 0.95232 0.74862 0.83024 -0.03317 -0.05759 0.23647 1.17442 0.81411 0.75700 0.53155 0.93393 0.91392 0.75388 0.10262 -0.02971 0.23937 1.17437 0.81412 0.75233 0.52886 0.93956 0.89456 0.78616 0.14088 0.00160 0.22615 1.17437 0.81413 0.75233 0.52803 0.91774 0.91557 0.78726 0.09585 0.04133 0.22954 0.50893 0.23979 0.50693 0.20711 0.51154 0.26062 0.47666 0.12993 0.49707 0.17822 0.51158 0.23582 0.50472 0.18119 0.51078 0.23605 0.50451 0.18128 0.51444 0.25215 0.51442 0.25212 0.51112 0.23078 0.51112 0.23060 0.47347 0.13782 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 Cl Cl O O O N N C 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 -0.069559 -0.063948 -0.510377 -0.285071 -0.270051 -0.490472 -0.484963 0.064708 0.290153 -0.410590 0.260679 -0.335831 0.132401 0.126381 -0.393699 0.509103 0.524205 -0.441080 -0.357944 -0.441279 -0.357107 -0.042641 -0.189774 -0.046685 -0.191081 -0.258592 -0.256136 0.251287 0.285961 0.227846 0.393416 0.324707 0.252606 0.314090 0.253171 0.314208 0.233406 0.233460 0.258099 0.258283 0.388713 0.00000 4.99934766e-01 1.70859225e+00 -3.72639519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2707 4.3428 -0.9472 4.6230 -186.3073 -151.8481 -176.5241 3.5510 0.2276 -4.7204 -14.7475 19.7117 -4.9643 3.5510 0.2276 -4.7204 -295.7741 215.0572 1.1936 126.7285 11.4546 44.5476 -26.7772 39.1290 -33.4004 -10.7068 -24208.1304 -4218.6150 -677.4857 -1450.5477 1501.5090 -1125.0178 232.3160 1667.4354 324.5416 -4690.6710 -4288.0683 -921.3692 88.9048 518.4875 -332.3230 0 -2024.2932128 6.374E-9 1.359E-5 -10.9643732,14.6551965,-3.6908233,2.6400585,0.1692302,-3.5095229 C01 [X(C20H14Cl2N2O3)] 0.4999348 1.7085923 -0.3726395 @ -0.000006821 -0.000004274 0.000000770 -0.000000204 0.000006708 0.000000821 -0.000010532 -0.000008437 0.000012583 0.000022918 0.000006112 -0.000005315 0.000019343 0.000000445 -0.000000378 0.000011498 0.000001610 0.000007628 -0.000003393 -0.000018483 0.000001892 -0.000016916 0.000040204 -0.000004510 0.000006469 -0.000019887 -0.000004020 -0.000002556 0.000001771 0.000001191 0.000041076 -0.000002914 -0.000010923 0.000008564 0.000021487 0.000000716 -0.000000312 -0.000047247 0.000002820 -0.000025356 0.000016387 -0.000000507 -0.000031677 -0.000021482 0.000009042 -0.000006465 0.000016907 -0.000006404 0.000012023 -0.000004164 -0.000002696 -0.000015901 -0.000031279 0.000007023 -0.000021946 0.000012162 0.000003698 -0.000019199 0.000029930 0.000003839 0.000007575 0.000014585 -0.000001778 0.000033854 0.000026213 -0.000010837 0.000016618 -0.000003865 -0.000003713 0.000007197 -0.000040967 -0.000001037 -0.000008447 -0.000018936 0.000003344 -0.000029648 -0.000012084 0.000005584 0.000002786 0.000035188 -0.000000108 0.000002034 0.000001074 0.000001740 0.000000418 0.000000546 0.000000090 0.000007169 0.000008288 0.000001975 -0.000001453 0.000003081 0.000000001 0.000002777 0.000007090 0.000003849 0.000002539 0.000005788 -0.000003335 -0.000003369 -0.000003808 -0.000003460 0.000004871 -0.000004528 -0.000003009 -0.000002522 -0.000002865 0.000004607 0.000000820 -0.000001033 -0.000000480 -0.000001512 -0.000000065 -0.000000412 0.000003688 -0.000004559 -0.000001902 -0.000005304 -0.000000990 0.000000857 -0.000000706 -0.000003707 -0.000009244 387.1315999999997 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000207053 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H14Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.1315999999997 0 1 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31154.inp" -scrdir="/scratch/" chk=000207053-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 000207053 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 35 35 16 16 16 14 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000034 0.117129 0.026517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.625961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2354.4666894424 314 728 314 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.1315999999997 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.032087 0.000000 6.504409 11.228027 0.000000 7.079914 8.058903 4.279777 0.000000 12.468954 7.082160 6.444693 6.373843 0.000000 5.191081 10.319749 2.678632 2.349747 7.356620 0.000000 11.720853 5.196598 6.532180 4.927313 2.346642 6.541980 0.000000 7.587932 8.814989 2.435852 2.416908 4.898159 2.466439 4.346571 0.000000 10.058574 7.585974 4.242104 4.174220 2.420508 4.940560 2.460616 2.479894 0.000000 8.908885 7.549773 3.713435 2.763940 3.721869 3.723624 2.931997 1.416253 1.411991 0.000000 7.611628 9.967312 1.410487 3.750737 5.065948 2.990356 5.149221 1.423295 2.831636 2.426429 0.000000 10.044915 8.917559 3.731576 5.050123 2.804580 5.198721 3.730765 2.851049 1.419740 2.433386 2.440684 0.000000 6.531816 8.976548 3.012387 1.273478 6.192168 1.388225 5.191375 1.515591 3.812976 2.479378 2.632050 4.361216 0.000000 11.472158 6.543971 5.748857 5.148114 1.270848 6.302961 1.394240 3.891079 1.509197 2.591021 4.338535 2.491832 5.066419 0.000000 8.916153 10.012798 2.451678 4.884896 4.206585 4.402616 4.906594 2.470542 2.450696 2.805244 1.414579 1.403103 3.907567 3.797973 0.000000 4.112402 10.988722 3.898771 2.972267 8.687365 1.419148 7.680103 3.838330 6.283529 4.994459 4.395947 6.612687 2.522890 7.585032 5.810389 0.000000 13.023879 4.110777 7.953993 6.085501 2.976379 7.872844 1.422054 5.749893 3.837738 4.335939 6.568815 5.013967 6.500591 2.535437 6.264263 8.944512 0.000000 2.782044 12.405827 4.186407 4.372378 9.746582 2.416435 8.939125 4.850174 7.329801 6.139870 5.060611 7.442072 3.750128 8.715501 6.440032 1.423899 10.245858 0.000000 4.637949 10.476700 5.167485 2.896327 9.164845 2.507239 7.822700 4.566655 6.840946 5.455137 5.426803 7.417539 3.066902 7.976763 6.815190 1.422229 8.958208 2.461354 0.000000 13.213701 2.781964 8.703385 6.145350 4.375639 8.198079 2.421596 6.354700 4.847962 4.997431 7.376669 6.150618 6.812377 3.762429 7.291556 9.103355 1.423064 10.473777 8.894062 0.000000 14.217321 4.637534 8.802282 7.389039 2.896375 9.032850 2.504637 6.771459 4.564266 5.367920 7.392870 5.483083 7.688329 3.073236 6.844031 10.178287 1.421667 11.435435 10.279945 2.461866 0.000000 1.827214 13.232397 5.579489 5.346632 11.060398 3.704594 10.116130 6.169469 8.645147 7.401515 6.456796 8.822335 4.948158 9.991068 7.840952 2.436385 11.374709 1.402498 2.810784 11.485879 12.614631 0.000000 4.103058 11.487215 6.342655 4.259289 10.570065 3.772072 9.172725 5.962380 8.251653 6.864252 6.750609 8.810713 4.471955 9.375010 8.154429 2.444143 10.261610 2.817537 1.410765 10.103249 11.606563 2.413679 0.000000 14.550594 1.825788 10.097798 7.475128 5.349415 9.577658 3.709090 7.756212 6.167739 6.393073 8.760827 7.416592 8.193907 4.960110 8.614350 10.443142 2.435456 11.827151 10.159363 1.402997 2.811788 12.803022 11.319152 0.000000 15.457473 4.101738 10.189444 8.514526 4.258858 10.294956 3.770762 8.102353 5.959858 6.688857 8.782195 6.892280 8.928861 4.478601 8.254570 11.381627 2.442460 12.677616 11.376083 2.817493 1.410750 13.812389 12.660236 2.413995 0.000000 2.797405 12.847782 6.545499 5.341125 11.467868 4.269194 10.257747 6.674557 9.086651 7.750027 7.219901 9.464757 5.277648 10.321686 8.632637 2.852153 11.419504 2.464257 2.468901 11.356593 12.729794 1.407969 1.414182 12.608878 13.841765 0.000000 15.639223 2.795968 10.801638 8.580782 5.341481 10.566892 4.270260 8.561579 6.671747 7.155085 9.418628 7.771710 9.179925 5.286474 9.072977 11.529048 2.849972 12.884005 11.349193 2.463964 2.468850 13.926275 12.556105 1.407840 1.413971 13.813172 0.000000 9.058172 6.719357 4.546054 2.275909 4.154369 3.916565 2.700923 2.112519 2.217608 1.097427 3.385503 3.456558 2.536060 2.903866 3.900018 4.990678 3.969800 6.279479 5.158596 4.343839 5.190722 7.426257 6.533783 5.739989 6.399856 7.573516 6.660485 0.000000 11.049365 9.167958 4.630887 6.106420 2.419624 6.279775 4.014912 3.945013 2.162275 3.416284 3.442450 1.094252 5.453742 2.637665 2.183433 7.696338 5.112242 8.489133 8.511612 6.389727 5.293501 9.877317 9.904884 7.545297 6.669362 10.548337 7.702657 4.360661 0.000000 9.153117 11.022226 2.690009 5.871836 4.847999 5.079664 5.867649 3.461587 3.444721 3.902732 2.180941 2.170878 4.806908 4.662613 1.097492 6.439203 7.179400 6.870108 7.564921 8.276557 7.629304 8.266825 8.849851 9.568706 9.033878 9.187886 9.940522 4.997218 2.522407 0.000000 5.143022 10.989784 1.803732 3.225054 7.345956 1.030668 6.855637 2.534321 4.951102 3.935355 2.519651 4.920190 2.052186 6.409212 3.902143 2.096011 8.241015 2.541443 3.402155 8.718428 9.302021 3.939992 4.540148 10.116075 10.621114 4.785019 11.015434 4.384176 5.954405 4.403002 0.000000 10.965645 5.119205 6.190383 4.038857 3.226737 5.835920 1.021810 3.851201 2.551054 2.489010 4.875717 3.952042 4.457182 2.066516 4.918544 6.882744 2.070772 8.191417 6.920969 2.514176 3.378090 9.311073 8.246536 3.912990 4.513196 9.373475 4.756338 1.938698 4.476154 5.960482 6.265775 0.000000 2.897958 12.926195 3.618660 4.890321 9.648554 2.634865 9.101704 4.826244 7.257149 6.206700 4.720986 7.159202 4.020446 8.711672 6.018436 2.195148 10.462799 1.095062 3.458881 10.829550 11.571354 2.170736 3.912510 12.210916 12.868224 3.449462 13.188491 6.531032 8.154007 6.290403 2.306064 8.443781 0.000000 5.728346 9.413672 5.396315 2.182469 8.555927 2.756223 7.026338 4.281815 6.330719 4.919323 5.369470 7.089625 2.783113 7.327927 6.686799 2.174884 8.082262 3.445440 1.090488 7.923173 9.436542 3.901227 2.187349 9.155733 10.474620 3.460337 10.376542 4.439583 8.171572 7.549576 3.770885 6.083244 4.356712 0.000000 12.417831 2.896044 8.332166 5.356643 4.897264 7.526638 2.645057 5.921021 4.827231 4.663638 7.080755 6.212373 6.159199 4.036439 7.204887 8.320890 2.197249 9.717008 8.000356 1.095751 3.461017 10.658105 9.159963 2.170008 3.913120 10.446515 3.448795 3.834256 6.628857 8.246786 8.140054 2.287708 10.153388 6.996657 0.000000 14.224898 5.727869 8.488231 7.628423 2.180939 9.039424 2.751075 6.663934 4.279810 5.317262 7.083867 4.953942 7.750983 2.785261 6.351951 10.271565 2.175181 11.455648 10.519556 3.445929 1.090424 12.698134 11.885663 3.902166 2.187448 12.930900 3.460275 5.362254 4.580144 7.027433 9.189320 3.752088 11.488771 9.753120 4.359225 0.000000 4.965605 11.300588 7.303236 4.695191 11.068369 4.666175 9.490169 6.671334 8.829147 7.420309 7.590255 9.516091 5.156375 9.839121 8.972293 3.433975 10.474031 3.912719 2.166430 10.168146 11.854254 3.407585 1.095181 11.306246 12.821390 2.168580 12.597261 6.945381 10.607049 9.731326 5.513475 8.522786 5.007685 2.512722 9.170462 12.224922 0.000000 16.377326 4.964172 10.909438 9.501535 4.693324 11.195478 4.663570 8.930237 6.668713 7.530277 9.499151 7.452723 9.846581 5.160778 8.845099 12.327292 3.432371 13.595332 12.379509 3.912652 2.166073 14.762747 13.681646 3.407843 1.095159 14.839673 2.168566 7.336636 7.083722 9.538566 11.462545 5.487468 13.734921 11.499807 5.008271 2.512427 13.870099 0.000000 2.933683 13.657161 7.597166 6.358103 12.543554 5.361886 11.283631 7.765210 10.169355 8.823955 8.306426 10.557845 6.357498 11.387441 9.717938 3.945217 12.414551 3.451600 3.462711 12.290704 13.742262 2.181389 2.193324 13.511476 14.825636 1.093089 14.745588 8.611201 11.641284 10.254518 5.855045 10.380756 4.345812 4.370424 11.350721 13.972858 2.517184 15.836610 0.000000 16.659615 2.931559 11.893748 9.587107 6.358068 11.617554 5.362924 9.644797 7.762336 8.241015 10.511523 8.846452 10.229679 6.366010 10.157371 12.547728 3.942965 13.915145 12.314108 3.451118 3.462595 14.930132 13.487925 2.180669 2.193117 14.770075 1.093020 7.720839 8.741751 11.013152 12.087168 5.826243 14.244574 11.319328 4.344451 4.370326 13.477784 2.517286 15.680673 0.000000 6.903009 11.967194 0.987788 5.257654 6.709948 3.620776 7.105711 3.278974 4.707049 4.428266 2.003419 3.912558 3.994578 6.177249 2.516821 4.755426 8.516992 4.843462 6.076553 9.370304 9.250320 6.197887 7.192046 10.749269 10.654894 7.273474 11.364122 5.352706 4.642753 2.325996 2.675859 6.874075 4.106679 6.361001 9.078979 8.832081 8.185104 11.304995 8.293105 12.456678 0.000000 C20H14Cl2N2O3 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 0 387.1315999999997 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41ClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2914194 0.0514580 0.0437699 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= 19701 NPrTT= 100288 LenC2= 14210 LenP2D= 43167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.39D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2023.79563605878 -2023.53564169663 0.259994362153 -2024.06140265279 -0.525760956164 -2024.12176933303 -0.060366680237 -2024.28176980602 -0.160000472992 -2024.29154297141 -0.009773165393 -2024.29270952045 -0.001166549036 -2024.29308490515 -0.000375384706 -2024.29316502642 -0.000080121265 -2024.29316979139 -0.000004764977 -2024.29324170598 -0.000071914583 -2024.29325211471 -0.000010408734 -2024.29324997948 0.000002135233 -2024.29325252727 -0.000002547795 -2024.29325259622 -0.000000068951 -2024.29325260005 -0.000000003824 -2024.29325260048 -0.000000000435 -2024.29325260047 0.000000000015 -2024.29325260046 0.000000000011 -2024.29325260 19 2.016373184117e+03 -9.468767045201e+03 3.073633919041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 402653184 MDV= 402450035 LenX= 402450035 LenY= 402350998 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 600000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 1.06D+03 1.29D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 3.28D+02 3.47D+00. 123 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.25D+00 1.48D-01. 123 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.17D-03 3.84D-03. 111 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.50D-07 3.49D-05. 26 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 2.73D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 5.09D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 631 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.587 4.839 320.844 -5.788 -0.682 96.644 783.119 24.917 675.145 -17.311 -0.748 144.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5792.200S Thu Nov 9 14:41:57 2017 -100.70644 -100.70525 -18.84761 -18.75314 -18.75262 -14.06039 -14.05184 -10.02674 -10.02559 -10.01695 -9.97455 -9.97407 -9.97400 -9.97223 -9.95464 -9.94701 -9.94696 -9.94432 -9.94173 -9.92875 -9.92853 -9.92261 -9.92242 -9.92209 -9.92152 -9.91228 -9.91211 -9.18547 -9.18428 -7.01122 -7.01006 -6.99749 -6.99720 -6.99628 -6.99597 -1.02295 -0.96765 -0.96629 -0.88149 -0.87719 -0.81894 -0.81182 -0.81066 -0.76378 -0.76240 -0.73230 -0.72363 -0.69794 -0.69539 -0.67500 -0.67448 -0.62595 -0.61819 -0.59938 -0.57771 -0.57513 -0.56955 -0.54114 -0.53614 -0.52222 -0.51221 -0.49632 -0.48833 -0.46412 -0.46037 -0.44820 -0.43863 -0.42532 -0.42122 -0.41891 -0.41702 -0.40536 -0.40326 -0.40267 -0.40073 -0.39087 -0.38888 -0.38704 -0.37776 -0.36499 -0.36055 -0.35853 -0.35488 -0.34520 -0.34189 -0.33013 -0.32942 -0.32674 -0.32560 -0.30789 -0.30121 -0.27602 -0.27434 -0.27314 -0.27166 -0.26085 -0.24167 -0.23017 -0.22985 -0.22686 -0.22225 -0.21075 -0.21020 -0.10301 -0.09457 -0.05427 -0.05237 -0.05065 -0.04237 -0.02089 -0.01954 -0.01575 -0.01179 0.02075 0.03336 0.06222 0.08481 0.09041 0.09102 0.09935 0.10148 0.10418 0.12172 0.12814 0.12976 0.13279 0.13888 0.14242 0.14457 0.15004 0.15514 0.15704 0.16172 0.17615 0.18245 0.19391 0.19834 0.20190 0.21503 0.22428 0.22738 0.23326 0.23910 0.24549 0.24901 0.25495 0.26014 0.26525 0.26822 0.27081 0.27759 0.27848 0.28104 0.28246 0.29073 0.29299 0.30063 0.31166 0.31586 0.31870 0.31954 0.32341 0.32671 0.32921 0.33528 0.34416 0.35222 0.35440 0.35670 0.35822 0.35881 0.36314 0.36514 0.36883 0.37022 0.38368 0.38826 0.38969 0.39285 0.39530 0.39832 0.40204 0.40629 0.40695 0.40931 0.41440 0.41966 0.43255 0.43675 0.44291 0.45167 0.46303 0.46419 0.46896 0.48085 0.48563 0.48713 0.50406 0.50595 0.50817 0.51035 0.52920 0.54133 0.56179 0.57441 0.58057 0.59330 0.59673 0.59881 0.60434 0.60711 0.61349 0.61935 0.62198 0.62772 0.64899 0.65432 0.67011 0.67320 0.67700 0.68800 0.69055 0.69673 0.70962 0.72203 0.72763 0.76960 0.77175 0.77591 0.77958 0.78310 0.78639 0.80370 0.84088 0.86533 0.87036 0.87991 0.88596 0.88964 0.90171 0.91094 0.92490 0.93522 0.94821 0.95114 0.95873 0.96896 0.98974 1.00396 1.01145 1.01917 1.02228 1.03472 1.06718 1.07777 1.08972 1.09774 1.10817 1.13464 1.15692 1.16659 1.17407 1.18119 1.19167 1.20401 1.27175 1.28367 1.28819 1.31721 1.33334 1.37117 1.41520 1.43029 1.45028 1.46223 1.48133 1.67972 1.71147 1.73677 5.87141 5.87275 5.90399 5.90544 5.90653 5.90758 8.80690 8.81053 22.22879 22.27920 22.31187 22.47972 22.51497 22.51828 22.51886 22.54808 22.55111 22.57424 22.59587 22.62819 22.62836 22.66600 22.66814 22.67256 22.69571 22.75718 22.75942 22.76603 31.49866 31.51155 41.46634 41.54842 41.55659 217.70897 217.71312 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 Cl Cl O O O N N C 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 -0.069502 -0.063996 -0.510283 -0.284937 -0.269955 -0.490194 -0.484873 0.064597 0.290252 -0.410635 0.260544 -0.335817 0.132101 0.126091 -0.393659 0.508998 0.524170 -0.441051 -0.357889 -0.441263 -0.357085 -0.042627 -0.189828 -0.046698 -0.191012 -0.258611 -0.256096 0.251319 0.285971 0.227850 0.393377 0.324705 0.252581 0.314083 0.253166 0.314236 0.233449 0.233436 0.258096 0.258275 0.388713 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 O N N C C C C C C C C C C C C C C C C C C C C -0.069502 -0.063996 -0.121570 -0.284937 -0.269955 -0.096817 -0.160167 0.064597 0.290252 -0.159316 0.260544 -0.049846 0.132101 0.126091 -0.165809 0.508998 0.524170 -0.188470 -0.043806 -0.188097 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