Gaussian 09 GINC-KIMIK2027 CBGUSER 000271850 EM64L-G09RevD.01 15-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 323.0893999999998 0 1 AuxInfo=1/0/N:22,21,14,15,18,19,12,13,17,11,16,10,8,7,9,20,1,2,6,5,4,3/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:42ClClOO1NNC3C3C3C3C3CCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s7;s7;s7s8;s5;s5;s8;s9s14;s6s10;s10;s1s12;s2s13;s3s4s17;s3;s21;s11;s12;s12;s13;s13;s14;s15;s6;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24213.inp" -scrdir="/scratch/" chk=000271850.chk nprocshared=4 mem=7GB #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 000271850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 16 16 14 14 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 19 19 21 21 21 22 22 22 18 19 20 21 20 8 12 13 9 16 30 9 10 11 11 14 15 16 17 23 18 24 25 19 26 27 15 28 29 31 20 32 33 34 35 36 37 22 38 39 40 41 42 1.7939 1.789 1.375 1.4632 1.2089 1.4517 1.4954 1.4907 1.4063 1.4031 1.0007 1.4362 1.4424 1.4068 1.3903 1.4324 1.41 1.3915 1.4821 1.0873 1.5303 1.1133 1.1145 1.532 1.116 1.1144 1.3792 1.0904 1.0865 1.0823 1.5079 1.1159 1.1172 1.1068 1.1067 1.1077 1.1046 1.5142 1.1045 1.1053 1.0964 1.0975 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 8 8 12 9 9 16 9 9 10 5 5 11 6 6 7 7 7 16 7 7 8 5 5 5 18 18 24 5 5 5 19 19 26 8 8 15 9 9 14 6 6 10 10 10 10 20 20 32 1 1 1 12 12 34 2 2 2 13 13 36 3 3 4 3 3 3 22 22 38 21 21 21 40 40 41 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 12 13 13 16 30 30 10 11 11 11 14 14 7 15 15 16 17 17 8 23 23 18 24 25 24 25 25 19 26 27 26 27 27 15 28 28 14 29 29 10 31 31 20 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 4 17 17 22 38 39 38 39 39 40 41 42 41 42 42 118.3518 115.5634 113.2982 112.9923 108.4238 125.7436 125.8291 106.8073 119.4091 133.7829 123.4628 115.2717 121.1985 107.7148 130.558 121.7268 107.5976 125.6003 126.7904 118.6579 119.3738 121.9681 107.6111 113.6898 109.1156 110.5069 109.6313 106.2464 114.0758 108.0083 108.3153 109.8804 110.5157 105.6736 121.2741 118.5791 120.1393 117.73 120.7818 121.4873 109.4565 122.4796 128.0556 112.4098 110.6888 110.0163 109.9466 108.2972 105.2062 107.9015 107.9705 108.1679 112.5006 111.9364 108.2071 108.1485 107.9524 107.7342 111.9659 112.6387 108.2174 122.1806 108.0778 129.7352 109.8872 108.4691 100.7979 112.6878 113.3216 110.939 111.4628 111.6047 111.1616 107.7518 107.4187 107.2226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 16 16 30 30 9 9 30 30 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 11 11 6 6 7 7 7 7 17 17 7 7 7 16 16 16 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 8 8 28 28 10 10 32 32 33 33 3 3 3 38 38 38 39 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 21 21 21 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 4 17 22 38 39 11 14 11 14 18 24 25 18 24 25 19 26 27 19 26 27 7 15 7 15 10 31 10 31 6 15 6 15 16 17 16 17 8 23 8 23 7 23 7 23 15 28 15 28 14 29 14 29 6 31 6 31 20 32 33 20 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 9 29 9 29 3 4 3 4 3 4 40 41 42 40 41 42 40 41 42 -1.4607 177.701 -77.4332 46.1581 162.7268 -20.5615 156.488 112.0809 -70.8695 -74.2348 48.4927 166.8788 152.9811 -84.2914 34.0947 -64.2157 58.2569 172.2633 69.6593 -167.868 -53.8616 0.0664 -179.6932 -179.2745 0.9659 -0.0304 -179.062 179.3098 0.2782 -0.0762 179.709 179.6645 -0.5503 0.0579 -178.7687 -179.6292 1.5442 0.6912 -179.4953 -179.6526 0.1609 176.5165 -3.292 -0.3642 179.8274 -177.2639 1.7417 -0.1414 178.8642 179.7802 0.1048 0.0494 -179.6259 -0.0178 178.9447 178.7907 -2.2467 -146.8232 -23.444 92.4032 34.5736 157.9528 -86.2001 -179.1864 61.818 -60.2832 56.1478 -62.8478 175.051 -60.6309 -179.6264 58.2723 179.9849 61.1713 -61.0673 58.5424 -60.2712 177.4902 -57.692 -176.5056 61.2558 0.2935 179.9664 -178.6968 0.9761 139.806 -41.1167 16.0129 -164.9098 -98.4368 80.6406 -171.5453 -51.0101 68.6457 67.3658 -172.099 -52.4432 -59.6504 60.8848 -179.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 13371 LenP2D= 40826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00280 0.00348 0.00375 0.00558 0.00563 0.00721 0.00780 0.00962 0.01475 0.01565 0.01692 0.01744 0.01767 0.01884 0.01928 0.01985 0.02053 0.02120 0.02158 0.02247 0.02340 0.02604 0.02835 0.04349 0.04518 0.04767 0.04857 0.05015 0.05318 0.05427 0.05482 0.05539 0.05647 0.05683 0.05725 0.05748 0.05852 0.06682 0.08979 0.09064 0.10754 0.11641 0.12557 0.12827 0.13634 0.13823 0.15248 0.15648 0.15746 0.15971 0.16000 0.16006 0.16020 0.16062 0.16087 0.16126 0.16234 0.16388 0.18441 0.21334 0.22278 0.22339 0.22410 0.22781 0.23191 0.23452 0.23554 0.23987 0.24475 0.24889 0.24983 0.25021 0.25394 0.25605 0.26617 0.26975 0.29330 0.29532 0.30260 0.31054 0.31748 0.31949 0.31967 0.32201 0.32238 0.32439 0.32604 0.32838 0.32934 0.32951 0.33114 0.33177 0.33215 0.33303 0.33653 0.33905 0.34012 0.34175 0.34680 0.35155 0.35286 0.35464 0.35723 0.36528 0.37114 0.38438 0.39378 0.40362 0.41555 0.42845 0.43886 0.44049 0.45379 0.46537 0.47675 0.48815 0.51027 0.53737 0.97027 RFO step: Lambda=-1.16109106D-07. 1 2 0.00087006 0.00000088 0.00000038 0.00000008 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.58113 3.58169 2.64427 2.82748 2.36714 2.69378 2.77633 2.77773 2.64808 2.64735 1.92157 2.71446 2.74701 2.68097 2.68535 2.71982 2.66072 2.64047 2.84809 2.06770 2.91271 2.08796 2.08754 2.91235 2.08693 2.08768 2.65886 2.06632 2.07044 2.05281 2.87598 2.09632 2.09774 2.07692 2.07900 2.07719 2.07903 2.89376 2.08666 2.08190 2.08993 2.08563 2.08411 2.03543 2.11194 2.12390 2.04730 1.90630 2.19408 2.18279 1.87340 2.09082 2.31896 2.11230 2.09574 2.07515 1.87124 2.29710 2.11484 1.86302 2.16183 2.25834 2.09062 2.07780 2.11475 1.93150 1.93687 1.91147 1.91927 1.90328 1.85983 1.93375 1.94063 1.90819 1.91963 1.90210 1.85763 2.12787 2.10047 2.05484 2.06703 2.12575 2.09038 1.91081 2.13054 2.24182 2.04079 1.93077 1.93166 1.86356 1.85943 1.82349 1.91287 1.84882 1.84491 1.96129 1.95932 1.92955 1.91200 1.84826 1.84551 1.96251 1.95879 1.92963 2.14492 1.90347 2.23480 1.93342 1.89424 1.80686 1.94321 1.95617 1.92461 1.91440 1.93573 1.93431 1.88840 1.88759 1.90218 -0.02134 3.12218 -1.49620 0.64223 2.68706 0.05771 -3.08277 -3.09384 0.04886 -1.48086 0.65498 2.70350 1.67027 -2.47708 -0.42855 -1.47334 0.66714 2.71319 1.65864 -2.48407 -0.43802 -0.00016 3.14008 -3.13772 0.00252 0.00054 -3.13848 3.13813 -0.00089 -0.00026 -3.14068 -3.13789 0.00488 0.00058 -3.14008 3.13748 -0.00318 -0.00930 3.12597 3.13745 -0.01046 -3.13478 0.01327 0.00571 -3.12942 -3.14021 0.00486 0.00247 -3.13565 -3.13693 -0.00208 0.00316 3.13801 -0.00069 3.13813 3.13991 -0.00446 -3.10540 -0.96767 1.04492 0.03734 2.17508 -2.09552 3.09726 1.04664 -1.14137 0.95117 -1.09944 2.99573 -1.08222 -3.13284 0.96234 3.12013 1.07002 -1.11863 0.96750 -1.08261 3.01192 -1.06276 -3.11287 0.98166 -0.00685 3.14134 3.13135 -0.00365 3.10166 -0.03788 0.92951 -2.21003 -1.01158 2.13207 -3.05900 -0.97409 1.14118 1.11453 -3.08376 -0.96849 -1.05052 1.03439 -3.13353 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 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-0.00038 -0.00034 -0.00045 -0.00005 -0.00016 -0.00006 -0.00009 0.00006 0.00003 0.00021 0.00079 0.00044 0.00103 -0.00220 -0.00206 -0.00225 -0.00248 -0.00234 -0.00252 0.00012 0.00018 0.00002 0.00006 0.00012 -0.00004 0.00011 0.00017 0.00001 -0.00008 0.00004 -0.00009 0.00003 0.00015 0.00002 -0.00001 0.00011 -0.00001 0.00002 0.00005 0.00012 0.00015 -0.00023 -0.00005 -0.00069 -0.00051 -0.00036 -0.00018 0.00054 0.00061 0.00055 0.00045 0.00052 0.00046 0.00052 0.00058 0.00053 0.00015 0.00024 0.00006 0.00007 -0.00002 0.00003 0.00000 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00009 0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00009 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00004 -0.00003 0.00005 -0.00001 0.00002 0.00002 -0.00004 -0.00009 0.00004 -0.00004 0.00006 0.00002 0.00001 -0.00017 -0.00004 0.00012 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00004 0.00007 0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00009 -0.00005 0.00018 0.00000 -0.00005 -0.00008 -0.00008 0.00003 -0.00010 0.00007 -0.00004 -0.00015 0.00024 -0.00003 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00000 -0.00003 -0.00018 0.00048 -0.00015 -0.00022 0.00027 -0.00022 -0.00019 -0.00003 0.00000 0.00017 0.00006 -0.00003 -0.00007 0.00004 -0.00006 -0.00022 0.00023 0.00007 -0.00006 0.00019 -0.00013 0.00019 -0.00003 -0.00011 -0.00004 0.00002 -0.00005 0.00019 0.00007 0.00001 -0.00007 -0.00011 -0.00010 0.00039 0.00069 0.00110 0.00116 0.00104 -0.00008 0.00020 -0.00026 0.00003 0.00035 0.00036 0.00037 0.00052 0.00053 0.00053 0.00089 0.00068 0.00067 0.00072 0.00051 0.00050 -0.00035 -0.00028 -0.00084 -0.00077 0.00007 -0.00044 0.00056 0.00004 0.00049 0.00043 -0.00005 -0.00011 -0.00044 -0.00069 0.00019 -0.00006 0.00004 0.00045 -0.00066 -0.00025 0.00031 -0.00011 0.00003 -0.00039 -0.00031 -0.00040 -0.00003 -0.00012 0.00003 -0.00006 0.00010 0.00002 0.00023 0.00079 0.00050 0.00106 -0.00157 -0.00161 -0.00168 -0.00188 -0.00192 -0.00199 0.00014 0.00020 0.00006 0.00009 0.00014 0.00000 0.00014 0.00020 0.00006 -0.00012 0.00001 -0.00010 -0.00005 0.00008 -0.00003 -0.00007 0.00006 -0.00005 -0.00003 0.00005 0.00005 0.00013 -0.00045 -0.00013 -0.00078 -0.00046 -0.00056 -0.00023 0.00051 0.00060 0.00052 0.00044 0.00053 0.00045 0.00051 0.00060 0.00052 3.58127 3.58192 2.64433 2.82755 2.36713 2.69381 2.77633 2.77779 2.64806 2.64736 1.92159 2.71447 2.74710 2.68099 2.68535 2.71980 2.66074 2.64043 2.84800 2.06772 2.91272 2.08798 2.08753 2.91232 2.08697 2.08765 2.65887 2.06635 2.07045 2.05283 2.87602 2.09629 2.09779 2.07691 2.07902 2.07721 2.07899 2.89366 2.08671 2.08185 2.08999 2.08565 2.08412 2.03526 2.11189 2.12402 2.04723 1.90630 2.19410 2.18278 1.87339 2.09080 2.31900 2.11227 2.09570 2.07521 1.87125 2.29704 2.11489 1.86300 2.16185 2.25834 2.09058 2.07789 2.11470 1.93167 1.93687 1.91142 1.91919 1.90320 1.85986 1.93365 1.94070 1.90815 1.91948 1.90234 1.85761 2.12786 2.10046 2.05486 2.06699 2.12573 2.09045 1.91084 2.13054 2.24179 2.04061 1.93125 1.93151 1.86335 1.85970 1.82327 1.91268 1.84879 1.84491 1.96146 1.95938 1.92952 1.91193 1.84830 1.84546 1.96229 1.95901 1.92970 2.14486 1.90366 2.23466 1.93361 1.89421 1.80675 1.94317 1.95619 1.92457 1.91459 1.93580 1.93431 1.88833 1.88749 1.90207 -0.02095 3.12287 -1.49510 0.64338 2.68810 0.05763 -3.08257 -3.09410 0.04889 -1.48051 0.65534 2.70387 1.67079 -2.47655 -0.42801 -1.47245 0.66782 2.71385 1.65936 -2.48356 -0.43752 -0.00051 3.13980 -3.13856 0.00175 0.00061 -3.13893 3.13869 -0.00085 0.00023 -3.14025 -3.13794 0.00477 0.00014 -3.14078 3.13767 -0.00324 -0.00926 3.12642 3.13680 -0.01071 -3.13447 0.01316 0.00574 -3.12981 -3.14052 0.00446 0.00243 -3.13577 -3.13691 -0.00213 0.00326 3.13803 -0.00046 3.13892 3.14041 -0.00340 -3.10697 -0.96927 1.04325 0.03546 2.17316 -2.09751 3.09740 1.04684 -1.14130 0.95126 -1.09930 2.99574 -1.08207 -3.13264 0.96240 3.12001 1.07003 -1.11874 0.96746 -1.08253 3.01190 -1.06283 -3.11282 0.98160 -0.00688 3.14139 3.13140 -0.00351 3.10121 -0.03801 0.92873 -2.21048 -1.01214 2.13183 -3.05848 -0.97350 1.14170 1.11497 -3.08323 -0.96803 -1.05000 1.03499 -3.13300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.005067 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.790150e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 19 19 21 21 21 22 22 22 18 19 20 21 20 8 12 13 9 16 30 9 10 11 11 14 15 16 17 23 18 24 25 19 26 27 15 28 29 31 20 32 33 34 35 36 37 22 38 39 40 41 42 1.895 1.8953 1.3993 1.4962 1.2526 1.4255 1.4692 1.4699 1.4013 1.4009 1.0169 1.4364 1.4537 1.4187 1.421 1.4393 1.408 1.3973 1.5071 1.0942 1.5413 1.1049 1.1047 1.5411 1.1044 1.1048 1.407 1.0935 1.0956 1.0863 1.5219 1.1093 1.1101 1.0991 1.1002 1.0992 1.1002 1.5313 1.1042 1.1017 1.1059 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 8 8 12 9 9 16 9 9 10 5 5 11 6 6 7 7 7 16 7 7 8 5 5 5 18 18 24 5 5 5 19 19 26 8 8 15 9 9 14 6 6 10 10 10 10 20 20 32 1 1 1 12 12 34 2 2 2 13 13 36 3 3 4 3 3 3 22 22 38 21 21 21 40 40 41 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 12 13 13 16 30 30 10 11 11 11 14 14 7 15 15 16 17 17 8 23 23 18 24 25 24 25 25 19 26 27 26 27 27 15 28 28 14 29 29 10 31 31 20 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 4 17 17 22 38 39 38 39 39 40 41 42 41 42 42 116.6214 121.0052 121.6907 117.3018 109.223 125.7117 125.0649 107.3379 119.7952 132.8664 121.0256 120.0772 118.8971 107.2143 131.6143 121.1713 106.7432 123.8636 129.3932 119.7836 119.0493 121.1661 110.6666 110.9747 109.5192 109.9662 109.05 106.5605 110.7957 111.1899 109.3312 109.9866 108.9823 106.4346 121.9182 120.3481 117.7335 118.432 121.7967 119.7701 109.4816 122.0712 128.447 116.9287 110.6248 110.6761 106.7744 106.5374 104.4782 109.5991 105.9296 105.7058 112.3735 112.2609 110.5553 109.5496 105.8976 105.7401 112.4436 112.2302 110.5596 122.8948 109.0607 128.0444 110.7767 108.5317 103.5253 111.3379 112.0801 110.2721 109.687 110.9092 110.8277 108.1974 108.1512 108.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 20 20 20 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 16 16 30 30 9 9 30 30 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 11 11 6 6 7 7 7 7 17 17 7 7 7 16 16 16 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 8 8 28 28 10 10 32 32 33 33 3 3 3 38 38 38 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 21 21 21 21 21 21 21 21 20 20 21 21 21 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 22 22 4 17 22 38 39 11 14 11 14 18 24 25 18 24 25 19 26 27 19 26 27 7 15 7 15 10 31 10 31 6 15 6 15 16 17 16 17 8 23 8 23 7 23 7 23 15 28 15 28 14 29 14 29 6 31 6 31 20 32 33 20 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 9 29 9 29 3 4 3 4 3 4 40 41 42 40 41 42 40 41 -1.2227 178.8877 -85.7261 36.7969 153.9573 3.3068 -176.6298 -177.2641 2.7993 -84.8472 37.5274 154.8993 95.6995 -141.926 -24.554 -84.4161 38.2241 155.4541 95.0333 -142.3265 -25.0965 -0.0091 179.9136 -179.7782 0.1446 0.031 -179.8219 179.8019 -0.051 -0.015 -179.9475 -179.7878 0.2797 0.0333 -179.9135 179.7644 -0.1824 -0.533 179.1047 179.7629 -0.5995 -179.6099 0.7603 0.3274 -179.3024 -179.9207 0.2784 0.1413 -179.6595 -179.7329 -0.1189 0.1808 179.7949 -0.0395 179.8014 179.9034 -0.2558 -177.9262 -55.4432 59.8697 2.1397 124.6227 -120.0644 177.4599 59.9683 -65.3955 54.4982 -62.9934 171.6428 -62.0066 -179.4982 55.138 178.7705 61.3078 -64.093 55.4339 -62.0287 172.5704 -60.8917 -178.3544 56.2448 -0.3926 179.9853 179.4132 -0.2089 177.712 -2.1703 53.2571 -126.6252 -57.9593 122.1584 -175.2675 -55.8115 65.3846 63.8577 -176.6863 -55.4902 -60.1901 59.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.0893999999998 AuxInfo=1/0/N:22,21,14,15,18,19,12,13,17,11,16,10,8,7,9,20,1,2,6,5,4,3/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:42ClClOO1NNC3C3C3C3C3CCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s7;s7;s7s8;s5;s5;s8;s9s14;s6s10;s10;s1s12;s2s13;s3s4s17;s3;s21;s11;s12;s12;s13;s13;s14;s15;s6;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.257808 0.000000 7.904725 8.727825 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10.309529 11.364190 11.674583 10.375832 9.433603 7.266169 4.744179 4.260830 4.504155 8.633636 10.403024 11.217814 11.609677 0.000000 8.724512 13.579733 2.055113 3.753642 9.636159 7.721441 7.003836 8.901834 8.088264 5.769768 7.489116 9.131112 11.103741 9.752688 9.408868 6.346823 4.407734 9.019112 11.698605 3.284615 1.101693 2.197035 6.912131 8.246433 9.957030 11.528020 11.568695 10.830108 10.272384 8.457721 6.042886 4.360965 4.573359 8.329519 10.033702 11.459595 11.572628 1.809973 0.000000 10.167963 15.052868 3.445617 4.150167 11.015013 8.322855 8.046568 10.148283 8.934727 6.694734 8.742462 10.659922 12.453994 10.838114 10.307298 6.943439 5.552998 10.314965 13.228550 4.209668 2.170039 1.105942 8.306415 9.927530 11.596862 12.695347 12.930614 11.925232 11.059287 8.903614 6.389900 5.968232 5.538339 9.447878 11.216718 12.969745 13.266610 2.552352 2.538260 0.000000 8.551295 13.829511 2.725944 4.024242 9.712094 7.752286 7.090566 8.968283 8.126925 5.891820 7.586685 9.263228 11.143249 9.784108 9.425426 6.421968 4.631138 8.768740 12.029402 3.632636 2.183875 1.103667 7.044613 8.602458 10.192819 11.401795 11.525205 10.849239 10.266272 8.463580 6.121644 5.059315 4.309910 7.898630 9.632222 11.884945 12.062408 3.106908 2.549863 1.789846 0.000000 9.345342 13.753084 2.800248 2.879986 9.753228 6.758480 6.618942 8.790194 7.404421 5.271505 7.423426 9.567070 11.149752 9.367462 8.766287 5.423726 4.326894 9.212572 11.981111 3.053875 2.182241 1.102864 7.126209 8.931978 10.574889 11.285051 11.676558 10.444091 9.475951 7.319667 4.888464 5.004391 4.285828 8.266269 10.062680 11.692084 12.134835 2.515112 3.110243 1.788674 1.796221 0.000000 0.3157900 0.0947029 0.0751888 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80720 LenC2= 12996 LenP2D= 39587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1800.09146495178 -1800.12827807718 -0.036813125397 -1800.33446916046 -0.206191083280 -1799.57443507162 0.760034088845 -1800.36774101263 -0.793305941012 -1800.44407563996 -0.076334627333 -1800.44726052223 -0.003184882265 -1800.44743800540 -0.000177483168 -1800.44746493021 -0.000026924812 -1800.44782905018 -0.000364119977 -1800.44782925293 -0.000000202747 -1800.44782940730 -0.000000154366 -1800.44782981672 -0.000000409418 -1800.44782987466 -0.000000057947 -1800.44782987748 -0.000000002819 -1800.44782987767 -0.000000000184 -1800.44782987772 -0.000000000056 -1800.44782987766 0.000000000061 -1800.44782988 18 1.794415176908e+03 -8.227066874516e+03 2.637910447953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.21628737e-01 7.73037716e-01 2.41092157e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 8 8 7 7 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 1 1 0.008792893 -0.033635240 -0.013414417 -0.022188856 0.002353438 0.030521739 -0.013650574 -0.015723273 0.002090505 0.037966959 0.056014284 -0.005977368 0.005046979 -0.014125940 0.010278427 -0.004486410 -0.022209145 0.001592630 0.007136802 0.013728558 -0.001787618 -0.021013001 0.003493790 -0.005970135 0.004609953 0.005010042 -0.000002456 -0.005806497 0.008251077 -0.002398977 0.007687932 -0.004711418 -0.000078552 -0.006900765 0.009325048 0.002037974 -0.011785040 0.007734757 -0.012613321 -0.009644034 -0.011385515 0.002155280 0.015129634 0.011996494 0.001228180 -0.003527190 0.005468697 -0.000843344 -0.005035140 -0.012874708 -0.007270892 -0.005474725 0.026510941 0.002408446 0.024947140 -0.002831987 -0.018752236 -0.031690714 -0.048156271 0.001419248 -0.001680592 -0.003539593 0.009536210 0.009186369 0.001257924 -0.005657824 0.000287071 -0.004950330 0.000045116 -0.000860344 -0.001090037 -0.001991080 0.003236611 0.005166404 -0.002314679 0.003331249 -0.006240735 0.002436150 0.004952248 0.001606598 0.002195500 -0.002960079 -0.000269503 -0.001423190 -0.002686810 0.005815638 -0.000977089 0.001121769 0.014900276 -0.001308397 0.002668417 0.002271794 -0.000150566 0.007273647 0.005789394 -0.001194506 0.001656040 0.000440765 0.003675428 -0.002720129 -0.002372699 0.003031567 0.001997307 -0.001388713 0.004932242 -0.003865408 -0.001386995 -0.002201095 -0.001756753 0.001094559 -0.001172773 0.002655074 -0.000615540 0.001358553 0.006716385 0.002516398 0.002200623 0.003906632 -0.000873479 0.004619640 -0.002375089 -0.004872733 -0.000221958 -0.000198960 0.002506978 -0.000040985 0.056014284 0.011654378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1800.47167583314 -1800.47173754594 -0.000061712798 -1800.47193636367 -0.000198817736 -1800.47191988665 0.000016477024 -1800.47193831553 -0.000018428877 -1800.47193895699 -0.000000641464 -1800.47193906818 -0.000000111195 -1800.47193908805 -0.000000019862 -1800.47193908894 -0.000000000899 -1800.47193908910 -0.000000000159 -1800.47193908907 0.000000000038 -1800.47193909 11 1.793555067637e+03 -8.117922729153e+03 2.583804251278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.688952 -100.688904 -18.804280 -18.763838 -14.039418 -14.031320 -10.033185 -9.959158 -9.959079 -9.957551 -9.952440 -9.951942 -9.948255 -9.932120 -9.925996 -9.922388 -9.909856 -9.903949 -9.902589 -9.901775 -9.898788 -9.895604 -9.167552 -9.167508 -6.993149 -6.993104 -6.979823 -6.979777 -6.979574 -6.979532 -1.007392 -0.930916 -0.893431 -0.878687 -0.775797 -0.772158 -0.758628 -0.736309 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22404 0.97395 1.01237 1.08062 0.92913 1.80150 1.78381 1.80211 0.22791 0.22924 0.22787 0.90198 0.67746 0.90943 0.95477 0.61002 0.97861 0.74383 1.22404 0.97395 1.01237 1.08058 0.92940 1.78414 1.80165 1.80163 0.22922 0.22791 0.22790 0.68148 0.90384 0.90346 0.61868 0.95695 0.96818 1.13241 0.85927 0.95078 0.90314 1.04047 1.12578 1.24610 0.23495 0.30696 0.46519 1.13252 0.85918 0.97387 0.86126 1.23523 1.11911 1.02717 0.37101 0.28652 0.38946 1.15908 0.83120 0.80158 0.74155 0.93483 0.92881 1.22794 0.06751 0.06217 0.43863 1.15911 0.83116 0.82442 0.72607 0.97465 0.99402 1.15491 0.12664 0.15837 0.46043 1.17430 0.81375 0.74606 0.50553 0.91198 0.90743 0.80689 -0.07285 -0.11847 0.21629 1.17439 0.81404 0.76086 0.32034 0.88074 0.87565 0.81248 -0.14692 -0.17383 0.19917 1.17428 0.81397 0.75600 0.30825 0.87984 0.87926 0.84910 -0.06879 -0.03088 0.20228 1.17425 0.81401 0.73880 0.38851 0.88446 0.88933 0.85300 -0.13895 -0.13667 0.23943 1.17423 0.81397 0.73506 0.58798 0.89548 0.92931 0.82941 0.13328 0.18546 0.28937 1.17432 0.81424 0.73435 0.63145 0.95939 0.78288 0.89771 0.20058 0.08145 0.11363 1.17432 0.81424 0.73443 0.63018 0.78103 0.96449 0.89399 0.07111 0.21016 0.11302 1.17430 0.81413 0.74361 0.54611 0.92907 0.89053 0.81657 0.12833 0.04378 0.28332 1.17433 0.81411 0.74389 0.54931 0.90586 0.93666 0.78905 0.03135 0.17692 0.25378 1.17437 0.81408 0.75313 0.55238 0.89937 0.87802 0.81196 0.15054 0.11311 0.24273 1.17418 0.81413 0.72087 0.69509 0.85261 0.91990 0.93878 0.10804 0.18187 0.20105 1.17451 0.81405 0.73783 0.77076 0.95304 0.69637 0.92391 0.27213 0.09781 0.14672 1.17451 0.81405 0.73805 0.77005 0.69542 0.95760 0.91984 0.09233 0.27986 0.14365 1.17468 0.81387 0.80455 0.26299 0.90670 0.79899 0.71412 0.06190 0.03700 0.16979 1.17444 0.81420 0.75103 0.60434 0.66324 0.98563 0.92422 0.04513 0.18105 0.11828 1.17423 0.81441 0.72800 0.67386 0.90534 0.93854 0.87412 0.18397 0.23478 0.13688 0.51816 0.24382 0.51271 0.24003 0.51425 0.23974 0.51298 0.24052 0.51399 0.24163 0.51832 0.25229 0.51540 0.25679 0.49414 0.20172 0.50772 0.18964 0.50331 0.23964 0.50306 0.24052 0.51136 0.19292 0.51107 0.22218 0.51105 0.19590 0.51102 0.22210 0.51053 0.25722 0.51591 0.25987 0.50706 0.27521 0.50856 0.26317 0.50854 0.24276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O N N 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 H H -0.068662 -0.069206 -0.265050 -0.255324 -0.193323 -0.409792 0.109097 0.483086 0.236690 0.293820 -0.573565 -0.390004 -0.386980 -0.369737 -0.375245 -0.389686 -0.606518 -0.587118 -0.585345 0.255412 -0.261568 -0.664132 0.238024 0.247258 0.246007 0.246499 0.244374 0.229387 0.227806 0.304140 0.302643 0.257046 0.256418 0.295722 0.266745 0.293051 0.266877 0.232246 0.224219 0.217727 0.228271 0.248691 0.00000 8.61794365e-01 5.15025538e-01 1.56440835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1905 1.3091 0.0398 2.5521 -148.2573 -141.5016 -145.6120 -4.7751 3.1018 -4.3766 -3.1336 3.6220 -0.4884 -4.7751 3.1018 -4.3766 472.4084 280.9186 -4.5268 86.8696 -48.1667 -4.1201 60.0264 31.6215 16.2631 -3.7948 -13772.2567 -3743.2309 -588.1015 -320.7566 -157.8516 -139.2706 -369.2628 -386.0701 -271.7430 -2746.6294 -2236.1450 -761.8334 -168.6593 -149.4206 -27.9166 0 -1800.4719391 6.242E-9 1.949E-5 -2.3297913,2.6928771,-0.3630858,-3.5501755,2.3061097,-3.2539225 C01 [X(C16H20Cl2N2O2)] 0.8617944 0.5150255 0.0156441 @ 0.000006251 -0.000022770 0.000008973 -0.000038655 0.000001317 -0.000010361 -0.000011161 -0.000033068 0.000032755 -0.000023946 0.000000772 -0.000008944 -0.000001777 0.000020655 0.000026091 -0.000012033 0.000003217 0.000017218 -0.000011284 -0.000000053 -0.000055993 0.000026938 0.000009352 -0.000004225 0.000005188 -0.000013732 0.000017599 0.000066154 0.000003083 -0.000028103 -0.000002269 -0.000007501 -0.000011828 -0.000005947 -0.000002870 -0.000010228 -0.000029102 -0.000026633 0.000001354 -0.000004090 -0.000012295 0.000016081 -0.000009806 0.000014122 0.000006988 -0.000019517 -0.000017351 0.000057063 -0.000042587 0.000051633 0.000054097 0.000004064 0.000025445 0.000003273 0.000049037 -0.000024778 0.000017896 0.000010779 0.000024115 -0.000018606 0.000020822 -0.000004140 -0.000040243 -0.000017144 0.000005542 0.000057667 -0.000006102 -0.000007941 0.000004985 0.000003908 -0.000002299 -0.000001541 0.000000957 -0.000002151 -0.000008004 -0.000013645 -0.000001655 0.000001621 0.000008084 0.000002380 -0.000009100 -0.000007300 -0.000000887 0.000001777 0.000002596 0.000003141 0.000005541 0.000003439 0.000005674 -0.000017584 0.000009582 0.000000882 -0.000016801 0.000037365 -0.000023585 -0.000013677 -0.000031012 -0.000008309 -0.000010591 -0.000000137 -0.000005296 -0.000009335 0.000000838 0.000001401 -0.000009168 0.000018240 0.000004762 -0.000012507 -0.000008289 0.000008606 0.000000761 -0.000000032 0.000006845 0.000006378 -0.000000711 0.000010216 -0.000004916 0.000013200 0.000001988 -0.000014125 0.000001446 0.000004226 -0.000014146 0.000007658 0.000007941 -0.000008091 323.0893999999998 AuxInfo=1/0/N:22,21,14,15,18,19,12,13,17,11,16,10,8,7,9,20,1,2,6,5,4,3/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:42ClClOO1NNC3C3C3C3C3CCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s7;s7;s7s8;s5;s5;s8;s9s14;s6s10;s10;s1s12;s2s13;s3s4s17;s3;s21;s11;s12;s12;s13;s13;s14;s15;s6;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000271850 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.0893999999998 0 1 AuxInfo=1/0/N:22,21,14,15,18,19,12,13,17,11,16,10,8,7,9,20,1,2,6,5,4,3/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:42ClClOO1NNC3C3C3C3C3CCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s7;s7;s7s8;s5;s5;s8;s9s14;s6s10;s10;s1s12;s2s13;s3s4s17;s3;s21;s11;s12;s12;s13;s13;s14;s15;s6;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25387.inp" -scrdir="/scratch/" chk=000271850-Freq.chk nprocshared=4 mem=7GB #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 000271850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 16 16 14 14 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000046 0.100678 0.026487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.574594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.0914719868 276 632 276 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.0893999999998 AuxInfo=1/0/N:22,21,14,15,18,19,12,13,17,11,16,10,8,7,9,20,1,2,6,5,4,3/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:42ClClOO1NNC3C3C3C3C3CCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s7;s7;s7s8;s5;s5;s8;s9s14;s6s10;s10;s1s12;s2s13;s3s4s17;s3;s21;s11;s12;s12;s13;s13;s14;s15;s6;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.416351 0.000000 7.359630 11.750756 0.000000 8.650169 11.696330 2.330450 0.000000 4.152820 4.154650 7.779048 7.985948 0.000000 8.268519 8.481920 5.813401 4.307528 5.640404 0.000000 6.018467 7.303629 4.991266 4.451609 3.768115 2.284375 0.000000 4.951071 4.972790 6.953501 6.838975 1.425487 4.216131 2.456597 0.000000 7.184633 7.152666 6.093830 5.067599 4.263541 1.401302 1.436427 2.838385 0.000000 6.664469 8.733943 3.766894 2.998105 5.101598 2.284865 1.453657 3.870148 2.328296 0.000000 4.766219 6.333251 5.532771 5.516358 2.477794 3.624490 1.418708 1.421027 2.470080 2.632830 0.000000 2.815406 5.011165 7.427318 8.063166 1.469173 6.480585 4.334102 2.519540 5.193800 5.433053 2.915879 0.000000 5.024408 2.814669 9.236306 9.338219 1.469913 6.571399 4.984911 2.528667 5.170681 6.391265 3.830852 2.510019 0.000000 6.331089 4.788453 7.757678 7.223433 2.481923 3.777848 2.821399 1.439265 2.418373 4.247806 2.463224 3.833939 2.919634 0.000000 7.327533 6.009235 7.406031 6.474966 3.780237 2.562559 2.477788 2.488468 1.407992 3.670397 2.870289 5.007170 4.325877 1.407006 0.000000 7.998881 9.327950 4.470141 2.918464 6.041528 1.400918 2.288183 4.681235 2.284492 1.397277 3.689729 6.594292 7.185674 4.646480 3.670081 0.000000 6.231554 9.555560 2.380148 2.496999 5.656159 3.759707 2.612698 4.673263 3.779549 1.507146 3.265467 5.594800 7.071949 5.387958 5.047253 2.626185 0.000000 1.895050 6.013319 7.336006 8.129569 2.476410 6.903699 4.746833 3.287034 5.700767 5.687122 3.421848 1.541340 3.373723 4.575515 5.642249 6.893754 5.675952 0.000000 6.020898 1.895348 9.893405 9.925739 2.478782 7.019831 5.608330 3.295039 5.661091 7.002935 4.567641 3.369183 1.541149 3.422566 4.724985 7.711048 7.738265 4.590228 0.000000 7.488045 11.038784 1.399288 1.252638 7.176689 4.464637 3.950961 6.162888 4.884599 2.581715 4.769002 7.084554 8.587669 6.771168 6.249362 3.095908 1.521903 7.105401 9.220492 0.000000 8.707815 13.227058 1.496237 2.764975 9.272727 6.872636 6.359786 8.419543 7.348296 5.037319 6.999797 8.913807 10.727794 9.161917 8.707119 5.478103 3.780751 8.787134 11.367780 2.464354 0.000000 9.162060 13.970958 2.491815 3.342658 9.923037 7.388019 6.992355 9.061130 7.922086 5.671495 7.658866 9.585723 11.358371 9.769438 9.278650 6.014774 4.503382 9.239044 12.154878 3.233836 1.531310 0.000000 3.915951 6.803394 5.047947 5.488260 2.736963 4.455757 2.171972 2.196794 3.456717 2.940944 1.094182 2.578731 4.201826 3.467138 3.964222 4.223895 3.034301 2.908388 4.988141 4.543561 6.543378 7.223436 0.000000 2.938830 5.725658 6.617348 7.369552 2.131057 6.202223 3.985105 2.704161 5.021694 4.908134 2.641440 1.104899 3.367205 4.092023 5.077934 6.143957 4.904149 2.181646 3.942846 6.348603 8.089588 8.876724 2.061547 0.000000 2.994457 4.604280 8.344452 9.071060 2.112656 7.458311 5.355749 3.391016 6.144747 6.468229 3.948333 1.104676 2.574640 4.561186 5.828257 7.617813 6.600409 2.169683 3.145652 8.070871 9.816725 10.538161 3.620089 1.771129 0.000000 5.741513 2.946327 9.584648 9.473036 2.133956 6.363099 5.056820 2.724480 4.994604 6.491665 4.097435 3.370358 1.104357 2.652852 3.976433 7.127379 7.332981 3.951789 2.181334 8.823542 11.058710 11.594496 4.654043 4.229018 3.597002 0.000000 4.625650 2.981764 9.755856 10.054361 2.110978 7.527707 5.814195 3.396738 6.130586 7.169228 4.558209 2.573658 1.104754 3.953096 5.351918 8.057946 7.702305 3.150150 2.168696 9.223566 11.251026 11.834110 4.724981 3.595071 2.324607 1.769303 0.000000 6.787680 3.934679 8.841214 8.304351 2.721632 4.688862 3.914736 2.203954 3.399243 5.337216 3.458325 4.185671 2.561771 1.093451 2.146439 5.670064 6.475848 4.975830 2.898346 7.864486 10.251917 10.853758 4.382182 4.633560 4.708806 2.050716 3.603670 0.000000 8.352050 6.218471 8.285795 7.134319 4.651459 2.918237 3.480358 3.474955 2.192832 4.519696 3.965760 5.968932 4.942975 2.170463 1.095632 4.231819 5.967143 6.614988 5.200008 7.058673 9.521877 10.060289 5.059768 6.101606 6.721026 4.429676 5.982514 2.459917 0.000000 9.227339 8.893618 6.618955 4.881728 6.400070 1.016852 3.268969 4.980010 2.158958 3.260148 4.556173 7.349346 7.193658 4.300857 2.938693 2.152522 4.696106 7.796594 7.566084 5.236034 7.564509 8.026845 5.438414 7.123216 8.297933 6.879623 8.185868 5.069149 2.912058 0.000000 8.868157 10.393120 4.352008 2.351747 7.116618 2.181448 3.352273 5.764990 3.314104 2.240541 4.732834 7.616464 8.271847 5.708772 4.660803 1.086302 3.045453 7.865017 8.780803 2.960908 5.095262 5.562319 5.174658 7.115788 8.643034 8.203864 9.139010 6.713115 5.099664 2.563419 0.000000 5.843712 9.274162 2.545999 3.191327 5.432493 4.356736 2.906197 4.608944 4.179206 2.163319 3.226124 5.201124 6.874321 5.479398 5.324678 3.357423 1.109327 5.460921 7.403637 2.126332 3.981781 4.965626 2.793043 4.352078 6.112332 7.292057 7.474360 6.534263 6.297478 5.313596 3.836372 0.000000 5.549217 9.561640 2.579647 3.167711 5.497046 4.347410 2.935355 4.662832 4.192482 2.164534 3.279090 5.298143 6.922038 5.520371 5.347521 3.336071 1.110075 5.091193 7.775110 2.123727 3.993932 4.439017 2.852480 4.712909 6.327954 7.171741 7.427987 6.579019 6.314283 5.299280 3.799975 1.754600 0.000000 2.437705 6.640889 6.571467 7.270474 2.768681 6.184170 4.079773 3.096574 5.084289 4.903313 2.921372 2.207553 3.861042 4.346124 5.205325 6.092589 4.884948 1.099058 5.151276 6.283098 8.008871 8.361255 2.412909 2.571824 3.103083 4.231535 3.857178 4.917838 6.201949 7.088567 7.025018 4.841614 4.209215 0.000000 2.435220 5.727253 8.331139 9.040639 2.809709 7.528586 5.498129 3.786096 6.281813 6.527847 4.204086 2.206998 3.246693 4.878528 6.032008 7.650425 6.629374 1.100159 4.594543 8.059696 9.771702 10.138234 3.871452 3.108282 2.507545 3.683006 2.747027 5.076337 6.908840 8.358418 8.640637 6.494575 6.007236 1.807585 0.000000 6.655962 2.437607 9.635291 9.456747 2.782728 6.333745 5.173611 3.116337 5.039382 6.552420 4.350972 3.870963 2.208361 2.922337 4.052402 7.115724 7.425016 5.162090 1.099200 8.855993 11.078382 11.911986 4.943601 4.238836 3.866560 2.566645 3.102957 2.402786 4.433029 6.803935 8.160190 7.118632 7.603475 5.551071 5.307618 0.000000 5.727506 2.435992 9.876547 10.114921 2.801653 7.573364 5.985433 3.774000 6.234534 7.296865 4.851208 3.230720 2.206459 4.190825 5.467497 8.121411 7.861207 4.585500 1.100175 9.328175 11.342557 12.210585 5.070756 3.659033 2.735425 3.108360 2.512649 3.852062 6.038786 8.191210 9.175026 7.381333 7.906587 5.289014 4.692886 1.807762 0.000000 9.468403 13.458549 2.123259 2.444038 9.633060 6.675050 6.477902 8.675810 7.313080 5.086550 7.277641 9.398539 11.064864 9.286305 8.699480 5.286695 4.041724 9.408388 11.606954 2.585565 1.104214 2.189685 6.952138 8.552414 10.309528 11.364190 11.674583 10.375831 9.433603 7.266169 4.744178 4.260829 4.504154 8.633635 10.403023 11.217814 11.609677 0.000000 8.724512 13.579733 2.055113 3.753643 9.636159 7.721441 7.003836 8.901835 8.088264 5.769768 7.489116 9.131112 11.103740 9.752688 9.408868 6.346823 4.407734 9.019112 11.698605 3.284615 1.101694 2.197034 6.912130 8.246434 9.957030 11.528019 11.568695 10.830108 10.272384 8.457720 6.042886 4.360964 4.573358 8.329519 10.033702 11.459595 11.572628 1.809973 0.000000 10.167963 15.052869 3.445616 4.150168 11.015013 8.322855 8.046568 10.148284 8.934727 6.694734 8.742462 10.659922 12.453994 10.838114 10.307298 6.943439 5.552998 10.314965 13.228550 4.209669 2.170039 1.105942 8.306415 9.927531 11.596862 12.695347 12.930613 11.925232 11.059288 8.903614 6.389900 5.968231 5.538339 9.447878 11.216718 12.969746 13.266610 2.552352 2.538260 0.000000 8.551295 13.829512 2.725943 4.024242 9.712093 7.752287 7.090566 8.968283 8.126924 5.891820 7.586685 9.263228 11.143249 9.784108 9.425425 6.421968 4.631138 8.768740 12.029402 3.632636 2.183875 1.103666 7.044613 8.602458 10.192818 11.401795 11.525205 10.849238 10.266272 8.463580 6.121644 5.059315 4.309909 7.898630 9.632222 11.884945 12.062408 3.106908 2.549863 1.789845 0.000000 9.345342 13.753084 2.800247 2.879986 9.753227 6.758480 6.618942 8.790194 7.404421 5.271505 7.423426 9.567070 11.149752 9.367461 8.766286 5.423726 4.326893 9.212572 11.981110 3.053875 2.182240 1.102864 7.126208 8.931978 10.574888 11.285050 11.676558 10.444090 9.475951 7.319667 4.888464 5.004390 4.285828 8.266269 10.062680 11.692084 12.134835 2.515111 3.110243 1.788674 1.796221 0.000000 C16H20Cl2N2O2 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 0 323.0893999999998 AuxInfo=1/0/N:22,21,14,15,18,19,12,13,17,11,16,10,8,7,9,20,1,2,6,5,4,3/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1/rA:42ClClOO1NNC3C3C3C3C3CCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s7;s7;s7s8;s5;s5;s8;s9s14;s6s10;s10;s1s12;s2s13;s3s4s17;s3;s21;s11;s12;s12;s13;s13;s14;s15;s6;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3157899 0.0947029 0.0751888 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= 16290 NPrTT= 80720 LenC2= 12996 LenP2D= 39587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1800.11691586224 -1800.11045959323 0.006456269008 -1800.33093211859 -0.220472525360 -1800.21319895407 0.117733164519 -1800.45615472593 -0.242955771860 -1800.46858824893 -0.012433522993 -1800.47156549908 -0.002977250154 -1800.47199094417 -0.000425445091 -1800.47200258627 -0.000011642094 -1800.47185743284 0.000145153431 -1800.47185669025 0.000000742582 -1800.47185788858 -0.000001198329 -1800.47185794108 -0.000000052501 -1800.47185805389 -0.000000112803 -1800.47185805944 -0.000000005552 -1800.47185805969 -0.000000000250 -1800.47185805966 0.000000000030 -1800.47185805974 -0.000000000076 -1800.47185806 18 1.793555567546e+03 -8.117923886618e+03 2.583804989025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272017. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.59D+02 1.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.70D+02 2.98D+00. 126 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.74D-01 6.18D-02. 126 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.64D-04 1.38D-03. 86 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 6.30D-08 2.59D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 5.91D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.51D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.594 1.257 237.877 -2.727 14.723 121.658 507.809 23.579 456.023 -13.814 48.800 195.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3998S 2018-03-15T10:30:52.000+01:00 -100.68895 -100.68889 -18.80428 -18.76385 -14.03941 -14.03131 -10.03319 -9.95916 -9.95907 -9.95755 -9.95243 -9.95194 -9.94824 -9.93211 -9.92598 -9.92238 -9.90985 -9.90394 -9.90258 -9.90176 -9.89878 -9.89560 -9.16755 -9.16749 -6.99315 -6.99309 -6.97982 -6.97976 -6.97957 -6.97952 -1.00739 -0.93092 -0.89342 -0.87868 -0.77579 -0.77215 -0.75862 -0.73630 -0.70631 -0.69493 -0.68454 -0.67313 -0.64405 -0.63363 -0.58982 -0.58435 -0.57945 -0.55139 -0.53508 -0.51474 -0.49747 -0.48488 -0.47325 -0.45721 -0.45181 -0.43437 -0.42943 -0.42768 -0.42025 -0.41510 -0.40824 -0.39637 -0.38737 -0.38535 -0.37705 -0.37580 -0.36869 -0.36581 -0.35958 -0.35280 -0.35092 -0.34953 -0.34516 -0.33470 -0.33252 -0.33069 -0.32354 -0.31000 -0.29942 -0.29341 -0.26067 -0.25837 -0.25820 -0.25475 -0.25461 -0.24494 -0.23448 -0.23030 -0.18169 -0.16224 -0.04749 -0.04579 -0.03648 -0.02529 0.00177 0.02723 0.04826 0.05673 0.06611 0.06988 0.08426 0.08847 0.09450 0.10001 0.10246 0.10909 0.11203 0.11831 0.12049 0.12575 0.13782 0.14106 0.14373 0.15110 0.15607 0.16001 0.16290 0.16811 0.17272 0.17846 0.18017 0.18393 0.18892 0.19370 0.19992 0.20337 0.20554 0.21021 0.22409 0.23251 0.24193 0.24432 0.24669 0.24822 0.26006 0.26513 0.26933 0.27096 0.28062 0.28983 0.29234 0.30189 0.30587 0.30914 0.31304 0.31633 0.32332 0.33320 0.33956 0.34970 0.35497 0.36038 0.36295 0.37342 0.37532 0.38071 0.38716 0.39322 0.40312 0.40608 0.41663 0.42298 0.42635 0.43121 0.43246 0.44470 0.44532 0.45659 0.47564 0.48652 0.48927 0.50325 0.50968 0.51570 0.52641 0.53408 0.54381 0.55893 0.56305 0.57577 0.58803 0.60973 0.62305 0.62911 0.64813 0.66170 0.66902 0.68833 0.70046 0.71040 0.71294 0.71916 0.72538 0.74457 0.76373 0.76823 0.79084 0.80659 0.81374 0.82085 0.84117 0.84873 0.86785 0.87775 0.88143 0.89264 0.91345 0.91895 0.92765 0.93531 0.94617 0.95911 0.97389 0.97946 0.98640 1.00564 1.02216 1.03132 1.04639 1.06136 1.07131 1.07934 1.08797 1.09068 1.09430 1.11005 1.12347 1.13362 1.14038 1.15437 1.16657 1.19642 1.20292 1.22696 1.24468 1.27148 1.29983 1.33338 1.37933 1.45312 1.45618 1.46904 1.48278 1.57922 1.66284 1.74613 5.90279 5.90425 5.90517 5.90836 5.92335 5.92422 8.65980 8.67272 22.30375 22.44651 22.47740 22.48550 22.48996 22.53677 22.57622 22.59460 22.60590 22.61209 22.61811 22.64238 22.67624 22.73832 22.76434 22.82375 31.50209 31.56057 41.50909 41.54640 217.53337 217.54811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O N N 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 H H -0.068665 -0.069233 -0.265065 -0.255332 -0.193443 -0.409881 0.108965 0.483206 0.236904 0.293906 -0.573457 -0.390029 -0.386919 -0.369722 -0.375235 -0.389674 -0.606516 -0.587105 -0.585235 0.255431 -0.261515 -0.664126 0.237911 0.247261 0.245982 0.246469 0.244366 0.229383 0.227774 0.304131 0.302639 0.257025 0.256406 0.295723 0.266754 0.292995 0.266833 0.232233 0.224215 0.217723 0.228257 0.248660 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 Cl Cl O O N N C C C C C C C C C C C C C C C C -0.068665 -0.069233 -0.265065 -0.255332 -0.193443 -0.105750 0.108965 0.483206 0.236904 0.293906 -0.335545 0.103214 0.103916 -0.140339 -0.147461 -0.087035 -0.093085 -0.024628 -0.025407 0.255431 0.194932 0.030514 0.00000 -8.63671652e-01 -4.96713733e-01 -1.24396758e-01 3.15593503e+02 1.25720291e+00 2.37876683e+02 -2.72675091e+00 1.47233977e+01 1.21657519e+02 -8.3817 -4.3238 -1.8352 0.0014 0.0015 0.0017 6.1327 19.2594 25.3090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.1131 19.2351 25.1705 31.9331 36.9453 40.4622 61.1285 79.2695 96.5136 102.4058 124.9149 141.9273 155.0786 166.5252 203.9843 212.4128 224.1182 242.1839 243.4309 274.6215 288.8751 321.3555 327.9256 363.0149 381.5689 419.5827 429.5388 463.8507 486.5310 515.8858 543.3734 546.0085 594.8635 602.2683 644.0326 653.9575 665.6901 685.4391 703.0671 744.0423 746.6483 779.1236 782.7459 784.6386 794.0621 811.5496 832.3462 840.6663 844.1792 890.5966 897.0094 917.6263 947.2770 967.1806 996.7327 1014.1639 1032.6292 1034.0637 1038.9631 1047.4730 1092.9943 1097.9821 1111.6111 1120.0044 1155.7747 1156.4545 1172.4165 1199.1776 1221.5569 1238.2414 1249.4369 1251.4213 1255.1533 1268.3019 1279.1347 1291.9249 1300.5241 1307.9482 1346.0742 1351.9037 1355.2415 1361.5044 1379.1395 1390.6454 1397.2656 1427.7886 1439.1933 1455.6159 1457.2239 1457.6491 1463.8442 1467.8555 1481.3034 1484.2322 1485.2009 1503.7112 1568.4600 1594.1102 1641.0578 1645.6282 2966.5866 2992.9031 3003.2077 3006.9700 3013.4448 3029.3051 3061.5917 3062.4532 3064.9258 3069.5982 3088.1744 3092.8022 3118.8605 3133.4108 3147.8821 3148.7142 3149.8881 3165.4010 3253.5790 3618.6452 5.1952 6.5955 7.1228 6.9433 6.5382 6.9047 5.5032 3.7715 3.6172 2.7091 2.4335 3.8893 3.1784 3.2295 6.1883 3.2639 1.7992 3.4266 4.5645 3.7784 3.5532 4.8667 3.7266 3.2820 4.8549 3.4105 3.0120 4.5928 1.2705 3.6767 3.4476 3.8488 2.6568 5.2096 3.6983 5.6971 5.0551 5.4273 4.0963 5.6721 3.2571 1.2502 1.5067 1.3840 1.4647 1.9529 1.5472 2.7573 1.6873 4.7022 3.5507 1.3305 2.3518 2.3056 1.4010 2.9531 3.5806 2.8418 2.1057 2.4508 2.0670 1.6532 3.1612 1.3865 1.4833 1.6338 1.6241 1.1127 2.2921 2.5346 1.1950 1.1973 1.6163 1.4194 1.1194 1.2342 2.2391 1.6258 1.5177 1.3508 1.4192 1.6659 1.6219 1.2363 5.0396 2.5817 1.1322 1.1213 1.1300 1.0935 1.0434 2.4763 2.1747 1.4850 1.0563 1.1679 6.0856 5.9090 7.6013 8.3252 1.0610 1.0361 1.0958 1.0601 1.0609 1.0595 1.0803 1.0626 1.0758 1.1014 1.0973 1.1032 1.1060 1.0888 1.1046 1.1068 1.1018 1.0939 1.0991 1.0809 0.0000 0.0014 0.0027 0.0042 0.0053 0.0067 0.0121 0.0140 0.0199 0.0167 0.0224 0.0462 0.0450 0.0528 0.1517 0.0868 0.0532 0.1184 0.1594 0.1679 0.1747 0.2961 0.2361 0.2548 0.4165 0.3538 0.3274 0.5822 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