Gaussian 09 GINC-KIMIK2031 CBGUSER 000287225 EM64L-G09RevD.01 15-Apr-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 413.1489999999997 0 1 AuxInfo=1/0/N:29,28,27,26,24,23,25,13,14,15,16,12,20,11,18,19,21,9,10,22,17,1,2,6,7,8,4,3,5/E:(8,9)(10,11)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.3,25.2,26.2,29.1/rA:48ClClOOO1NN2N2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s9;s10;s4s9;s11;s11;s13;s14;s5s6;s7s15s16;;s19;s8s19;s1s2s17;s19;s20;s21;s20;s24s25;s23;s26s28;s9;s10;s12;s12;s6;s13;s14;s3;s15;s16;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30000.inp" -scrdir="/scratch/" chk=000287225.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 000287225 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 35 35 16 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 22 22 10 37 12 40 17 9 17 34 8 18 21 10 12 30 11 31 13 14 32 33 15 35 16 36 18 38 18 39 22 20 21 23 24 26 25 41 28 42 27 43 27 44 29 45 46 29 47 48 1.7535 1.7688 1.444 0.9801 1.4307 0.9822 1.2153 1.489 1.3856 1.0251 1.2534 1.4455 1.4434 1.5541 1.5471 1.1252 1.5102 1.119 1.4022 1.402 1.1086 1.1079 1.394 1.0925 1.3948 1.0939 1.4082 1.0915 1.4065 1.0918 1.5395 1.4202 1.4432 1.4308 1.4311 1.4317 1.3833 1.1198 1.3726 1.0921 1.3726 1.0899 1.4205 1.0921 1.3721 1.0891 1.0899 1.425 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 12 9 9 17 8 7 6 6 6 10 10 12 3 3 3 9 9 11 10 10 13 4 4 4 9 9 32 11 11 15 11 11 16 13 13 18 14 14 18 5 5 6 7 7 15 20 20 21 19 19 24 8 8 19 1 1 1 2 2 17 19 19 28 20 20 27 21 21 27 20 20 29 24 24 25 23 23 29 26 26 28 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 37 40 17 34 34 18 21 10 12 30 12 30 30 9 11 31 11 31 31 13 14 14 9 32 33 32 33 33 15 35 35 16 36 36 18 38 38 18 39 39 6 22 22 15 16 16 21 23 23 24 26 26 19 25 25 2 17 41 17 41 41 28 42 42 27 43 43 27 44 44 29 45 45 25 46 46 29 47 47 28 48 48 110.2568 109.9978 120.847 115.688 122.4059 117.5103 117.81 108.5123 111.3417 108.7257 109.5095 109.9437 108.7958 104.398 111.19 107.5238 111.4223 110.4611 111.5512 120.3851 119.4189 120.1955 111.0645 110.407 103.3214 111.413 110.9563 109.3884 120.2553 119.5326 120.2118 120.0947 119.9815 119.9226 119.3738 120.6789 119.9472 119.5349 120.4125 120.0526 123.2931 121.7222 114.984 115.1778 124.1723 120.5427 118.0694 118.9957 122.9343 119.8358 119.2169 120.9473 115.5617 123.5032 120.8381 107.9067 109.0466 109.2375 110.8077 108.8786 110.9008 120.5312 118.7302 120.7377 120.6274 118.5919 120.7807 120.1935 120.7213 119.0852 120.5173 118.5926 120.89 120.4332 120.9575 118.6091 120.4774 120.7679 118.7546 120.261 120.9477 118.7913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 37 37 37 40 40 40 17 17 17 34 34 34 9 9 34 34 18 8 8 7 7 6 6 6 12 12 12 30 30 30 6 6 6 10 10 10 30 30 30 3 3 9 9 31 31 10 10 14 14 10 10 13 13 11 11 35 35 11 11 36 36 13 13 38 38 14 14 39 39 5 5 5 6 6 6 21 21 23 23 20 20 23 23 20 20 21 21 19 19 26 26 19 19 24 24 8 8 19 19 19 19 42 42 20 20 43 43 21 21 44 44 20 20 45 45 23 23 47 47 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 10 10 10 12 12 12 9 9 9 9 9 9 17 17 17 17 8 18 18 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 9 11 31 9 32 33 10 12 30 10 12 30 5 22 5 22 21 15 16 19 25 3 11 31 3 11 31 3 11 31 4 32 33 4 32 33 4 32 33 13 14 13 14 13 14 15 35 15 35 16 36 16 36 18 38 18 38 18 39 18 39 7 16 7 16 7 15 7 15 1 2 41 1 2 41 24 26 24 26 8 25 8 25 28 42 28 42 27 43 27 43 29 45 29 45 27 44 27 44 29 47 29 47 25 46 25 46 24 46 24 46 28 48 28 48 26 48 26 48 -174.1155 -53.8538 68.5276 74.3291 -49.7767 -166.6543 177.1168 -62.2898 57.558 8.61 129.2035 -110.9487 6.2732 -173.4391 173.9937 -5.7185 178.235 151.9927 -31.7666 154.1974 -29.3647 -45.6599 -165.7659 69.6544 -167.3819 72.5121 -52.0676 73.1334 -46.9726 -171.5523 -73.5399 49.9922 172.1351 46.4656 169.9976 -67.8595 166.6539 -69.8141 52.3289 -31.2595 148.9856 84.7539 -95.001 -151.2807 28.9645 179.8576 -0.3538 -0.3894 179.3992 -179.6438 0.7604 0.6009 -178.9949 -0.1162 179.7366 -179.9034 -0.0506 -0.3021 179.6953 179.294 -0.7087 176.8038 0.4149 -3.05 -179.439 -176.2554 -0.2058 3.7473 179.7968 16.8173 135.4484 -103.5112 -163.4654 -44.8344 76.206 -0.5003 179.5484 179.7636 -0.1877 176.7768 0.2361 -3.4982 179.9611 0.1399 -179.5125 -179.5827 0.7649 0.2953 -179.6773 -179.7542 0.2732 0.0624 -179.9162 -179.8883 0.133 -176.0162 3.8989 0.2409 -179.844 0.0353 -179.9066 179.6807 -0.2612 0.1905 -179.9798 -179.8375 -0.0078 -0.4606 179.7057 179.6229 -0.2107 0.1138 -179.9595 -179.908 0.0186 -0.1647 179.9071 179.7784 -0.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 288 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 48 48 48 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= 24310 NPrTT= 122929 LenC2= 16641 LenP2D= 50404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.09D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00339 0.00409 0.00454 0.00706 0.00877 0.01005 0.01101 0.01143 0.01324 0.01496 0.01652 0.01697 0.01722 0.01799 0.01864 0.01878 0.01937 0.01950 0.01971 0.02003 0.02008 0.02069 0.02075 0.02080 0.02082 0.02097 0.02102 0.02119 0.02121 0.02129 0.02152 0.02174 0.02236 0.02273 0.03663 0.04165 0.04515 0.04946 0.05013 0.05147 0.05599 0.05840 0.06137 0.07568 0.07887 0.09829 0.11530 0.13781 0.14329 0.15578 0.15848 0.15967 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16065 0.16222 0.16785 0.17771 0.18363 0.20724 0.21720 0.21974 0.22066 0.22091 0.22242 0.22480 0.22854 0.23145 0.23343 0.23547 0.24090 0.24210 0.24447 0.24530 0.24943 0.24998 0.25069 0.25348 0.26400 0.27485 0.27820 0.28265 0.28592 0.30170 0.31105 0.31528 0.31701 0.31787 0.32629 0.32863 0.33511 0.34347 0.34424 0.34533 0.34582 0.34616 0.34641 0.34682 0.34824 0.34837 0.34911 0.34918 0.34946 0.37039 0.37984 0.38738 0.38874 0.39041 0.39621 0.39824 0.40601 0.41188 0.41282 0.41499 0.41791 0.42680 0.43676 0.44840 0.45052 0.45516 0.46944 0.47120 0.48256 0.48551 0.49053 0.50018 0.50839 0.51391 0.75158 0.91166 RFO step: Lambda=-1.59524003D-07. 1 2 3 0.00159831 0.00000118 0.00000000 0.00000062 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.55210 3.54631 2.80128 1.86955 2.77684 1.87289 2.40047 2.79492 2.58256 1.94464 2.47655 2.70533 2.69939 2.93438 2.92889 2.09624 2.87311 2.09636 2.68150 2.68546 2.08680 2.08116 2.65957 2.06997 2.65603 2.07347 2.68578 2.06906 2.69125 2.06683 2.90314 2.73996 2.73904 2.70717 2.70614 2.71222 2.66560 2.07025 2.64085 2.06524 2.64844 2.07227 2.68155 2.06773 2.63686 2.07196 2.06981 2.70495 2.07045 2.07001 1.90535 1.89413 2.14403 2.00998 2.08784 1.99893 2.00573 1.88128 1.94427 1.91043 1.92474 1.91508 1.88810 1.83688 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0.00029 0.00031 0.00011 -0.00002 -0.00009 -0.00006 -0.00011 0.00009 0.00012 0.00007 -0.00004 -0.00001 -0.00006 -0.00037 -0.00035 -0.00031 -0.00048 -0.00046 -0.00042 -0.00031 -0.00028 -0.00024 0.00067 0.00081 0.00056 0.00071 0.00054 0.00069 0.00016 0.00015 0.00002 0.00001 -0.00020 -0.00049 -0.00006 -0.00035 0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00003 0.00034 0.00032 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00038 -0.00038 -0.00055 0.00008 0.00007 -0.00010 0.00001 -0.00001 0.00002 -0.00001 -0.00009 0.00004 -0.00009 0.00003 0.00001 -0.00006 0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00005 -0.00006 -0.00009 -0.00001 -0.00003 0.00006 0.00005 0.00001 0.00006 -0.00005 0.00000 0.00004 -0.00001 0.00007 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00013 0.00062 -0.00011 0.00004 0.00007 0.00011 0.00031 -0.00002 0.00001 0.00007 0.00012 -0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00008 0.00009 -0.00001 0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00006 0.00000 0.00011 0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00007 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00005 -0.00007 -0.00009 0.00000 -0.00008 -0.00018 -0.00011 -0.00008 -0.00023 0.00003 0.00013 0.00013 0.00002 -0.00009 0.00003 0.00000 -0.00002 -0.00005 0.00012 -0.00008 0.00008 0.00000 -0.00006 0.00005 -0.00014 0.00001 0.00019 -0.00005 -0.00001 -0.00008 0.00008 -0.00001 0.00007 -0.00006 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00005 -0.00013 0.00003 0.00008 -0.00008 0.00011 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00005 0.00001 0.00011 -0.00017 0.00012 0.00000 -0.00030 0.00026 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00080 -0.00086 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3.54693 2.80117 1.86959 2.77691 1.87300 2.40078 2.79490 2.58257 1.94471 2.47667 2.70532 2.69937 2.93439 2.92883 2.09628 2.87319 2.09645 2.68150 2.68547 2.08685 2.08118 2.65956 2.06996 2.65599 2.07348 2.68574 2.06907 2.69131 2.06683 2.90325 2.74000 2.73901 2.70717 2.70611 2.71219 2.66567 2.07024 2.64088 2.06522 2.64847 2.07227 2.68149 2.06772 2.63688 2.07196 2.06981 2.70489 2.07045 2.07000 1.90529 1.89405 2.14393 2.00999 2.08776 1.99875 2.00563 1.88120 1.94404 1.91045 1.92486 1.91521 1.88813 1.83679 1.95639 1.91442 1.96095 1.87799 1.91436 2.10323 2.09764 2.08231 1.94955 1.94701 1.83805 1.91094 1.90891 1.90766 2.09765 2.08334 2.10215 2.10918 2.08017 2.09379 2.10081 2.12124 2.06114 2.08879 2.12070 2.07370 2.19341 2.05496 2.03356 2.00844 2.18713 2.08760 2.06917 2.07432 2.13970 2.08333 2.08053 2.11933 2.02186 2.16173 2.09956 1.92265 1.90476 1.85831 1.97583 1.87055 1.92802 2.10458 2.06297 2.11564 2.10902 2.07507 2.09910 2.10310 2.06550 2.11459 2.10681 2.07266 2.10371 2.10220 2.09416 2.08682 2.10578 2.09286 2.08455 2.09435 2.09945 2.08939 -3.13139 -0.99488 1.13612 1.20404 -0.94110 -3.00870 3.09573 -1.07372 1.01351 0.26153 2.37527 -1.82069 0.05439 3.14061 2.87550 -0.32146 3.12462 3.10640 -0.03975 3.10179 -0.04918 -0.73427 -2.86783 1.30639 -2.85994 1.28968 -0.81928 1.34492 -0.78864 -2.89760 -1.07633 1.08921 -3.10408 1.01169 -3.10595 -1.01606 3.10643 -1.01121 1.07868 -0.73080 2.41401 1.33345 -1.80492 -2.86183 0.28298 -3.13173 0.02020 0.00667 -3.12459 3.12919 -0.00260 -0.00921 -3.14101 -0.00179 3.14026 3.12935 -0.01179 0.00677 -3.13645 3.13849 -0.00473 3.13661 -0.00071 -0.00542 3.14045 -3.13861 -0.00176 0.00456 3.14141 1.71323 -2.42199 -0.32419 -1.37754 0.77042 2.86822 -0.00084 3.14020 -3.14136 -0.00032 3.13370 0.00113 -0.00900 -3.14157 0.00034 -3.14079 -3.14014 0.00192 -0.00016 -3.14087 -3.14119 0.00129 0.00006 -3.14102 3.14109 0.00000 -3.13225 0.00686 -0.00043 3.13868 -0.00009 -3.14052 3.14102 0.00059 0.00089 -3.13964 3.14159 0.00106 -0.00059 3.13994 -3.13963 0.00090 0.00019 3.14118 3.14126 -0.00093 -0.00018 -3.14117 3.14026 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000019 0.009082 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 22 22 10 37 12 40 17 9 17 34 8 18 21 10 12 30 11 31 13 14 32 33 15 35 16 36 18 38 18 39 22 20 21 23 24 26 25 41 28 42 27 43 27 44 29 45 46 29 47 48 1.8797 1.8766 1.4824 0.9893 1.4694 0.9911 1.2703 1.479 1.3666 1.0291 1.3105 1.4316 1.4285 1.5528 1.5499 1.1093 1.5204 1.1093 1.419 1.4211 1.1043 1.1013 1.4074 1.0954 1.4055 1.0972 1.4213 1.0949 1.4242 1.0937 1.5363 1.4499 1.4494 1.4326 1.432 1.4352 1.4106 1.0955 1.3975 1.0929 1.4015 1.0966 1.419 1.0942 1.3954 1.0964 1.0953 1.4314 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 12 9 9 17 8 7 6 6 6 10 10 12 3 3 3 9 9 11 10 10 13 4 4 4 9 9 32 11 11 15 11 11 16 13 13 18 14 14 18 5 5 6 7 7 15 20 20 21 19 19 24 8 8 19 1 1 1 2 2 17 19 19 28 20 20 27 21 21 27 20 20 29 24 24 25 23 23 29 26 26 28 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 37 40 17 34 34 18 21 10 12 30 12 30 30 9 11 31 11 31 31 13 14 14 9 32 33 32 33 33 15 35 35 16 36 36 18 38 38 18 39 39 6 22 22 15 16 16 21 23 23 24 26 26 19 25 25 2 17 41 17 41 41 28 42 42 27 43 43 27 44 44 29 45 45 25 46 46 29 47 47 28 48 48 109.1684 108.5254 122.8437 115.1636 119.6243 114.5303 114.9201 107.7892 111.3984 109.4594 110.2792 109.7259 108.1804 105.2453 112.0913 109.6885 112.3552 107.6035 109.6778 120.5107 120.1816 119.3075 111.7041 111.5528 105.3204 109.4882 109.362 109.3036 120.1871 119.3707 120.4395 120.8473 119.1813 119.9688 120.366 121.5366 118.0974 119.6776 121.5054 118.8169 125.6806 117.7387 116.5098 115.0799 125.3068 119.6128 118.5542 118.8496 122.5962 119.3673 119.2058 121.4269 115.847 123.8551 120.2957 110.1535 109.1444 106.4664 113.2067 107.1917 110.4525 120.5841 118.2002 121.2156 120.8363 118.8937 120.2699 120.4996 118.3474 121.1529 120.7116 118.7537 120.5347 120.4468 119.987 119.5661 120.6518 119.9127 119.4354 119.997 120.2906 119.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 37 37 37 40 40 40 17 17 17 34 34 34 9 9 34 34 18 8 8 7 7 6 6 6 12 12 12 30 30 30 6 6 6 10 10 10 30 30 30 3 3 9 9 31 31 10 10 14 14 10 10 13 13 11 11 35 35 11 11 36 36 13 13 38 38 14 14 39 39 5 5 5 6 6 6 21 21 23 23 20 20 23 23 20 20 21 21 19 19 26 26 19 19 24 24 8 8 19 19 19 19 42 42 20 20 43 43 21 21 44 44 20 20 45 45 23 23 47 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 10 10 10 12 12 12 9 9 9 9 9 9 17 17 17 17 8 18 18 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 9 11 31 9 32 33 10 12 30 10 12 30 5 22 5 22 21 15 16 19 25 3 11 31 3 11 31 3 11 31 4 32 33 4 32 33 4 32 33 13 14 13 14 13 14 15 35 15 35 16 36 16 36 18 38 18 38 18 39 18 39 7 16 7 16 7 15 7 15 1 2 41 1 2 41 24 26 24 26 8 25 8 25 28 42 28 42 27 43 27 43 29 45 29 45 27 44 27 44 29 47 29 47 25 46 25 46 24 46 24 46 28 48 28 48 26 48 26 -179.3697 -56.9528 65.1345 69.0974 -53.8094 -172.2811 177.4482 -61.442 58.153 15.0247 136.1345 -104.2705 3.1118 179.9664 164.7861 -18.3594 178.9723 177.9596 -2.3101 177.6972 -2.8419 -42.0859 -164.3324 74.8392 -163.8921 73.8614 -46.967 77.0397 -45.2068 -166.0352 -61.6359 62.4389 -177.8226 58.0083 -177.917 -58.1784 178.0132 -57.912 61.8266 -41.8965 138.2836 76.3827 -103.4371 -163.9899 16.1903 -179.4381 1.1518 0.3833 -179.0268 179.2965 -0.1238 -0.5255 -179.9458 -0.1064 179.9225 179.2974 -0.6737 0.3842 -179.7065 179.8 -0.2908 179.7093 -0.0376 -0.3187 179.9345 -179.8192 -0.1002 0.2691 179.9882 98.1845 -138.7466 -18.54 -78.9291 44.1399 164.3465 -0.0503 179.9198 -179.9884 -0.0183 179.5469 0.0654 -0.5174 -179.999 0.0194 -179.9492 -179.916 0.1154 -0.0075 -179.959 -179.9769 0.0716 0.0032 -179.9678 179.9727 0.0016 -179.4608 0.3975 -0.0227 179.8356 -0.0054 -179.9371 179.9623 0.0305 0.0518 -179.8899 180.0027 0.0609 -0.0367 179.9053 -179.891 0.0511 0.011 179.9749 179.9816 -0.0546 -0.0102 -179.9742 179.9219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:29,28,27,26,24,23,25,13,14,15,16,12,20,11,18,19,21,9,10,22,17,1,2,6,7,8,4,3,5/E:(8,9)(10,11)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.3,25.2,26.2,29.1/rA:48ClClOOO1NN2N2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s9;s10;s4s9;s11;s11;s13;s14;s5s6;s7s15s16;;s19;s8s19;s1s2s17;s19;s20;s21;s20;s24s25;s23;s26s28;s9;s10;s12;s12;s6;s13;s14;s3;s15;s16;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847872 0.000000 6.381768 4.833018 0.000000 5.975562 4.979363 4.063945 0.000000 2.846443 3.757242 4.717391 3.955780 0.000000 3.948315 2.990858 2.623396 3.071341 2.290292 0.000000 11.511412 10.752608 6.399939 7.033539 8.832630 7.872011 0.000000 12.416850 11.525271 7.219802 7.530764 9.746024 8.718737 1.253416 0.000000 5.174808 4.432063 2.369914 2.455844 2.831142 1.489046 6.458385 7.299561 0.000000 6.413697 5.070309 1.444013 2.809264 4.337222 2.470233 5.742472 6.484230 1.554115 0.000000 7.677209 6.557918 2.437729 3.519222 5.303892 3.803583 4.232554 4.995627 2.531907 1.510231 0.000000 5.478696 5.002843 3.737303 1.430656 2.992610 2.507462 6.580863 7.275700 1.547058 2.532698 3.122126 0.000000 8.241115 7.317770 2.829654 4.810326 5.849552 4.504410 3.699651 4.691252 3.317226 2.527665 1.402171 4.151976 0.000000 8.512953 7.383304 3.677710 3.429804 6.057204 4.735775 3.774196 4.256168 3.397963 2.515264 1.402027 3.366550 2.430896 0.000000 9.507686 8.691484 4.193869 5.770461 6.990195 5.834392 2.409209 3.499197 4.551842 3.809515 2.424654 5.132173 1.393984 2.809711 0.000000 9.747499 8.747804 4.809211 4.676578 7.168094 6.016779 2.520264 2.882986 4.612449 3.800785 2.423307 4.518661 2.806697 1.394830 2.444222 0.000000 2.684522 2.726401 3.923294 3.801890 1.215318 1.385562 8.866470 9.761618 2.500561 3.786871 4.996389 3.086871 5.592423 5.875313 6.864286 7.099558 0.000000 10.195968 9.327909 5.011688 5.711002 7.579426 6.479007 1.445501 2.309611 5.082421 4.301424 2.791229 5.281885 2.419044 2.420345 1.408157 1.406523 7.528468 0.000000 14.844243 13.864685 9.496783 9.766959 12.175579 11.116004 3.542616 2.442085 9.711101 8.817208 7.355035 9.634177 7.038991 6.540763 5.807029 5.185370 12.186579 4.723547 0.000000 16.140084 15.242833 10.863082 11.104494 13.432385 12.459442 4.736867 3.741722 11.038426 10.193915 8.717095 10.934060 8.335235 7.916489 7.049735 6.543993 13.495148 6.024180 1.420220 0.000000 13.724926 12.930894 8.596680 8.898943 11.008512 10.088425 2.311408 1.443410 8.655364 7.896423 6.396969 8.601274 5.979300 5.681643 4.688352 4.297738 11.087593 3.643782 1.443164 2.455320 0.000000 1.753469 1.768761 4.705666 5.009280 2.411362 2.468156 10.237119 11.137699 3.868113 4.907214 6.248349 4.534886 6.796771 7.196069 8.126784 8.466768 1.539519 8.876371 13.551260 14.878749 12.482024 0.000000 14.810276 13.579796 9.249206 9.519583 12.249005 10.984493 4.022509 2.846703 9.643799 8.591431 7.217479 9.579070 7.072523 6.330748 5.996811 5.091720 12.144189 4.880477 1.430825 2.456496 2.524931 13.448298 0.000000 16.377882 15.711177 11.364972 11.599775 13.610534 12.834351 5.007517 4.252077 11.387105 10.692319 9.187785 11.273949 8.684679 8.470380 7.336710 7.078653 13.775706 6.411107 2.467311 1.431141 2.811506 15.193340 3.768279 0.000000 14.027815 13.492913 9.232714 9.521705 11.252473 10.565676 2.850322 2.490201 9.115179 8.541398 7.037455 9.049375 6.475357 6.439450 5.130825 5.084019 11.449733 4.270293 2.458216 2.821285 1.383276 12.875770 3.780368 2.424310 0.000000 17.287465 16.243611 11.858673 12.080213 14.621101 13.541845 5.980061 4.901624 12.146911 11.209208 9.769648 12.030023 9.459235 8.915067 8.221447 7.582611 14.629884 7.176545 2.460065 1.431729 3.767626 15.987247 2.812660 2.491066 4.252997 0.000000 15.400502 14.910192 10.639008 10.891332 12.610445 11.977573 4.255466 3.779159 10.524792 9.961267 8.456587 10.427685 7.874313 7.835926 6.515098 6.467344 12.841360 5.683902 2.837485 2.435964 2.430569 14.273716 4.267804 1.372647 1.420494 3.744542 0.000000 16.019947 14.670626 10.375615 10.617088 13.505513 12.168937 5.389409 4.219100 10.863371 9.748437 8.429496 10.781538 8.333861 7.515496 7.300910 6.341318 13.361182 6.210598 2.434513 2.817218 3.770039 14.634747 1.372638 4.248335 4.892576 2.425666 5.082357 0.000000 17.232238 15.984223 11.643412 11.864572 14.653271 13.411919 6.243300 5.087239 12.069245 11.013958 9.645472 11.962407 9.458063 8.744151 8.327041 7.498175 14.569212 7.253297 2.822281 2.434637 4.264646 15.876430 2.428790 3.743011 5.086812 1.372061 4.870413 1.425021 0.000000 5.384311 5.090701 2.737279 3.399892 2.843261 2.135218 6.153535 7.128749 1.125213 2.207790 2.695114 2.186603 3.017086 3.698719 4.164641 4.686293 2.783509 4.874641 9.569138 10.841675 8.407615 4.176822 9.655451 11.063498 8.717296 12.027484 10.107235 10.933567 12.067329 0.000000 6.610219 4.929463 2.076133 2.391557 4.771487 2.812560 6.257317 6.824362 2.209796 1.118975 2.185044 2.721598 3.416688 2.676240 4.575398 4.048540 4.136201 4.820917 9.055512 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2.450021 5.136764 1.407382 2.822374 0.000000 9.104796 8.892500 4.861722 5.112899 7.422407 6.094475 2.536604 2.799355 4.722389 3.847144 2.458295 4.701524 2.836538 1.405509 2.459370 0.000000 2.790599 2.855514 3.886349 3.636913 1.270272 1.366634 8.937704 9.751197 2.499521 3.762620 5.004898 3.094612 5.538010 5.993123 6.844240 7.219016 0.000000 9.753184 9.148928 5.112478 6.080881 7.746886 6.523819 1.431599 2.307559 5.149523 4.359698 2.839360 5.388059 2.454183 2.446585 1.421252 1.424151 7.596296 0.000000 14.083219 13.832276 9.726693 9.838409 12.078002 11.054024 3.610786 2.438575 9.623767 8.858975 7.394031 9.414989 7.196583 6.424280 5.987255 5.035295 12.082655 4.745599 0.000000 15.497594 15.190733 11.090594 11.255911 13.395149 12.435652 4.801022 3.767700 10.997942 10.260018 8.778027 10.794002 8.483757 7.854659 7.207863 6.458130 13.440450 6.056164 1.449924 0.000000 13.223970 12.756431 8.687068 9.172490 11.081697 10.068113 2.309881 1.428453 8.644140 7.908450 6.400834 8.592200 6.008644 5.628629 4.716815 4.227285 11.081780 3.610013 1.449436 2.492430 0.000000 1.879692 1.876624 4.675544 4.739069 2.406312 2.470239 10.316106 11.145566 3.872801 4.884306 6.259744 4.504028 6.790824 7.275703 8.149190 8.558870 1.536276 8.952611 13.495480 14.866499 12.492116 0.000000 13.708888 13.721411 9.627124 9.330363 11.956080 10.866390 4.154008 2.845054 9.461425 8.655629 7.285563 9.108028 7.364730 6.122327 6.332576 4.832018 11.921429 4.956997 1.432574 2.481738 2.527910 13.307790 0.000000 16.032996 15.501788 11.459219 11.949658 13.740272 12.852024 5.006349 4.272059 11.420716 10.732670 9.218050 11.338334 8.709275 8.472239 7.347991 7.069374 13.818687 6.394394 2.487867 1.432030 2.845127 15.248623 3.788011 0.000000 13.880941 13.166486 9.193386 10.038419 11.534803 10.616207 2.767147 2.505040 9.214031 8.549708 7.030906 9.299000 6.370345 6.493848 4.980633 5.144119 11.576142 4.198004 2.480599 2.854610 1.410575 12.983043 3.805402 2.448127 0.000000 16.429800 16.295524 12.179106 12.069580 14.446759 13.479199 6.073570 4.927086 12.044249 11.288307 9.846520 11.729747 9.685038 8.804868 8.465933 7.444005 14.492869 7.233708 2.488585 1.435247 3.803065 15.915637 2.841485 2.500794 4.289825 0.000000 15.286752 14.563072 10.601718 11.402957 12.883670 12.022854 4.184768 3.790452 10.616162 9.968503 8.449575 10.666700 7.773667 7.885142 6.376794 6.517773 12.962290 5.615306 2.862102 2.464223 2.456645 14.377906 4.294244 1.401493 1.419015 3.781325 0.000000 14.752064 14.924074 10.851741 10.299268 13.113180 12.037860 5.551202 4.242503 10.650074 9.844313 8.531474 10.194927 8.702744 7.295810 7.711633 6.078429 13.087056 6.322970 2.458140 2.844008 3.798569 14.461721 1.397479 4.275938 4.938419 2.448076 5.127563 0.000000 16.092824 16.177518 12.076580 11.646350 14.322620 13.304281 6.383545 5.117334 11.893395 11.108774 9.743305 11.467249 9.783562 8.569525 8.684711 7.289438 14.336691 7.348799 2.856132 2.460202 4.304996 15.734926 2.457941 3.773953 5.138885 1.395364 4.924420 1.431396 0.000000 5.379020 4.808123 2.799010 3.435326 2.927708 2.123933 6.204344 7.097359 1.109282 2.191909 2.697412 2.169233 2.933951 3.806733 4.123102 4.787601 2.802092 4.922231 9.463522 10.780458 8.379485 4.233169 9.459217 11.076046 8.798617 11.905075 10.178706 10.709165 11.876977 0.000000 5.327045 5.367408 2.129823 2.474250 4.813349 2.792641 6.267491 6.811356 2.164204 1.109347 2.162890 2.648885 3.446069 2.634235 4.602840 4.032609 4.092288 4.845175 9.042122 10.476019 8.235595 5.079473 8.665231 11.080468 9.023673 11.399506 10.432775 9.758556 11.086229 3.077539 0.000000 4.744096 5.624050 4.576183 2.137969 2.423200 2.773952 7.416556 7.990735 2.182575 3.502897 4.128969 1.104287 4.887221 4.571947 5.860619 5.600029 2.848263 6.179393 10.117771 11.456483 9.280999 4.268721 9.855034 11.952961 9.919971 12.399094 11.256751 10.930828 12.167445 2.481203 3.691314 0.000000 6.007194 6.564361 4.160192 2.056036 4.000678 3.443920 5.802404 6.275496 2.178732 2.761059 2.822531 1.101303 3.738423 2.909281 4.510686 3.851294 4.114317 4.565617 8.386580 9.753121 7.596582 5.565800 8.087638 10.314188 8.335711 10.677369 9.683386 9.176195 10.426993 2.503791 2.914593 1.798992 0.000000 3.466470 2.655834 2.094437 3.575478 3.238945 1.029059 8.122085 8.938581 2.130900 2.471902 3.925120 3.323940 4.557018 5.004314 5.958878 6.310149 2.077738 6.720321 11.308828 12.697548 10.311877 2.629571 11.120061 13.110511 10.854841 13.747638 12.269625 12.296678 13.571104 2.769120 2.744549 3.754221 4.184040 0.000000 7.530291 6.156727 2.679629 5.391253 5.529438 4.179418 4.584589 5.720108 3.250329 2.751255 2.176712 4.395979 1.095383 3.441599 2.177762 3.931838 5.162868 3.449405 8.147692 9.384840 6.894372 6.314300 8.397903 9.501870 7.102799 10.631791 8.473739 9.750533 10.795602 2.718381 3.796045 5.030921 4.237458 4.199492 0.000000 7.396083 7.670926 4.005567 3.297235 6.348549 4.821953 4.700563 4.890594 3.657050 2.743663 2.178053 3.411104 3.441731 1.097235 3.919562 2.172579 5.985655 3.443199 6.914857 8.363346 6.305135 7.199094 6.395542 9.118833 7.302377 9.181115 8.658510 7.434346 8.783949 4.210680 2.377054 4.459090 2.844907 5.016131 4.342504 0.000000 6.248756 5.008870 0.989321 4.774295 5.767330 3.542507 6.323544 7.144669 3.290300 2.034516 2.661149 4.535245 3.076909 3.702962 4.286849 4.761806 4.842217 5.006217 9.475532 10.828797 8.468056 5.538686 9.363417 11.213812 8.994363 11.896582 10.386259 10.569143 11.784940 3.678010 2.428981 5.420611 4.784905 2.941253 2.929486 4.017784 0.000000 9.902388 8.686617 5.000759 7.010280 7.607801 6.521897 2.565169 3.866854 5.326723 4.739055 3.452507 6.012594 2.188946 3.916879 1.094900 3.439565 7.467104 2.164382 6.133387 7.208685 4.748956 8.741192 6.707129 7.133778 4.694433 8.550118 6.016822 8.103810 8.938321 4.742081 5.582181 6.637936 5.417355 6.648203 2.535063 5.014109 4.968528 0.000000 9.797717 9.810593 5.814814 5.570185 8.222052 6.948849 2.786666 2.510599 5.584992 4.734601 3.457514 5.341242 3.930064 2.185941 3.443098 1.093722 8.055662 2.173942 4.390147 5.838459 3.866818 9.395923 3.950790 6.632532 5.007156 6.682912 6.289201 5.114585 6.389382 5.729893 4.734503 6.221623 4.425066 7.187507 5.025392 2.525235 5.672631 4.328460 0.000000 3.643248 5.222314 4.325776 0.991091 3.516381 2.706705 8.300792 8.728187 2.747544 3.379713 4.468488 2.016668 5.646110 4.722041 6.770646 6.019779 3.148192 6.939839 10.810084 12.230682 10.120290 4.026051 10.304823 12.908993 10.957937 13.052001 12.333254 11.269348 12.623618 3.729766 2.878617 2.365222 2.880358 3.263105 5.868073 4.165974 4.986442 7.713355 6.517026 0.000000 2.429162 2.436641 5.619636 5.543093 2.535955 3.370905 11.029869 11.891668 4.659174 5.811277 7.109594 5.191783 7.535711 8.145827 8.854960 9.381103 2.176356 9.705491 14.238088 15.583990 13.206148 1.095527 14.096833 15.917252 13.637274 16.654853 15.012843 15.262316 16.511355 4.843667 6.079236 4.754002 6.230191 3.641509 6.998826 8.110149 6.510313 9.376055 10.228013 4.832581 0.000000 12.672459 12.755162 8.686633 8.292142 11.036918 9.888997 3.729577 2.470993 8.505514 7.676495 6.356815 8.133947 6.572426 5.130192 5.668641 3.905679 10.961788 4.254880 2.174013 3.464399 2.742013 12.326469 1.092876 4.657902 4.144182 3.934304 4.922937 2.174943 3.456505 8.575787 7.629907 8.919203 7.137432 10.134194 7.636939 5.336267 8.434892 6.190420 2.949257 9.260445 13.137872 0.000000 17.118791 16.568780 12.536341 13.027890 14.783351 13.931524 6.081815 5.368511 12.499020 11.823827 10.307920 12.408617 9.771957 9.568502 8.399291 8.165381 14.884272 7.479715 3.476986 2.184215 3.941726 16.319051 4.662853 1.096599 3.443461 2.723132 2.171661 4.908810 4.112935 12.133348 12.176998 13.002340 11.378225 14.194030 10.539567 10.208031 12.284138 8.132152 7.714048 13.989900 16.973745 5.611248 0.000000 13.357075 12.464320 8.593998 9.739045 10.922670 10.033287 2.449504 2.735039 8.668879 8.053025 6.555353 8.888809 5.719667 6.229771 4.313411 4.977976 10.961411 3.810802 3.462141 3.948719 2.157008 12.346777 4.681051 3.444391 1.094194 5.383888 2.194842 5.905706 6.204152 8.163490 8.638837 9.479540 7.983386 10.258134 6.339987 7.144707 8.429580 3.847354 5.077084 10.618665 12.967456 4.834065 4.354658 0.000000 17.488247 17.308272 13.192667 13.137103 15.437636 14.507921 6.980258 5.899052 13.067099 12.326587 10.869367 12.764705 10.644517 9.861853 9.385924 8.489186 15.507767 8.203506 3.476867 2.185428 4.675043 16.939516 3.937897 2.721873 4.916751 1.096433 4.118146 3.447977 2.168822 12.889231 12.465660 13.410784 11.706109 14.780188 11.561298 10.263010 12.905637 9.390522 7.756751 14.120937 17.662411 5.030689 2.483080 5.996635 0.000000 15.854354 14.972354 11.109055 12.122523 13.336123 12.541491 4.848793 4.678808 11.162089 10.563255 9.057081 11.296304 8.244548 8.627102 6.838145 7.300989 13.439482 6.264968 3.957385 3.455890 3.443571 14.842052 5.389535 2.167559 2.178783 4.665683 1.095299 6.196189 5.897182 10.638803 11.109768 11.841855 10.342066 12.782651 8.837554 9.466377 10.909297 6.317829 7.183069 13.030611 15.433581 6.001932 2.501696 2.525569 4.817073 0.000000 14.615746 14.977852 10.969927 10.133953 13.179941 12.074043 6.184494 4.886269 10.728874 9.912707 8.699323 10.181243 9.040056 7.380508 8.177255 6.291745 13.126450 6.761928 3.450927 3.939588 4.687762 14.465481 2.163435 5.371551 5.918080 3.434007 6.199107 1.095635 2.188780 10.894007 9.705887 10.932742 9.194178 12.328100 10.115724 7.356737 10.684396 8.686376 5.249070 11.085353 15.290979 2.510290 5.986071 6.834547 4.346054 7.275280 0.000000 16.917410 17.109515 13.023466 12.433220 15.229422 14.216101 7.460906 6.183460 12.817567 12.031218 10.702027 12.329885 10.805979 9.483251 9.738987 8.245651 15.245878 8.385887 3.951435 3.455234 5.400390 16.634699 3.443380 4.663140 6.208709 2.165371 5.901055 2.191598 1.095401 12.843497 11.948674 13.025065 11.294401 14.485409 11.831641 9.619608 12.721566 10.019277 7.299908 13.404425 17.419856 4.355450 4.818042 7.282054 2.504922 6.823105 2.512771 0.000000 0.4581669 0.0367313 0.0353152 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= 297 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 24310 NPrTT= 122929 LenC2= 16640 LenP2D= 50305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.10D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 298 299 299 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2119.47180381588 -2118.83122072654 0.640583089344 -2117.66239406575 1.168826660782 -2119.67991036867 -2.017516302916 -2119.85851583729 -0.178605468616 -2119.88505066413 -0.026534826839 -2119.89994502738 -0.014894363255 -2119.90161729485 -0.001672267469 -2119.90198476954 -0.000367474692 -2119.90210387965 -0.000119110107 -2119.90218358186 -0.000079702212 -2119.90220259014 -0.000019008283 -2119.90229089157 -0.000088301425 -2119.90230051212 -0.000009620552 -2119.90229323751 0.000007274608 -2119.90230375010 -0.000010512582 -2119.90230410754 -0.000000357442 -2119.90230411850 -0.000000010959 -2119.90230411882 -0.000000000322 -2119.90230411896 -0.000000000145 -2119.90230411892 0.000000000045 -2119.90230412 21 2.112888114661e+03 -1.043952612671e+04 3.479320473547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29681645e+00 -1.09952324e+00 7.07440344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 17 8 8 8 7 7 7 6 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 1 1 1 1 1 0.034695225 0.020820586 -0.026716733 0.005010733 -0.013439041 0.049868952 0.012613954 -0.019569012 -0.005369638 -0.000849848 0.008331216 0.025701233 -0.007885604 0.047190039 -0.050406366 -0.002614610 0.002142958 0.000534875 0.032421910 -0.024268538 -0.039030026 -0.034337862 0.019390117 0.040411581 0.002069795 0.001484261 -0.007463778 0.005139815 0.004692685 0.001311614 0.009851616 0.004428049 0.007037253 -0.004685426 0.004911360 -0.016095063 0.004377580 -0.009576796 -0.005148722 -0.000333163 0.006312061 0.006760701 -0.002660688 -0.001774344 -0.005897397 -0.006631449 0.007380307 0.005377310 -0.010239230 -0.043221375 0.045791657 -0.016672005 0.002242534 -0.006201788 0.013869032 -0.000022158 0.003064497 -0.015738211 0.002309788 -0.003916200 0.013572615 -0.003108949 0.014302377 -0.022382386 -0.022491217 -0.022899411 0.017857346 -0.000160423 -0.009084405 -0.013144272 -0.000755972 0.011807573 -0.000554637 0.001471851 -0.016155958 -0.003162832 0.002807852 -0.015020569 0.012365152 0.000609395 -0.014031460 -0.011226010 -0.001142773 0.011853506 -0.000498473 -0.002885434 0.016626917 0.001469840 0.001696596 0.009541843 -0.003302177 0.005867125 -0.008554697 -0.004112385 -0.004470122 -0.003014427 0.003911029 -0.004596376 -0.004671823 0.001095693 -0.000744844 -0.002190260 0.001308815 -0.001379213 -0.000191922 0.001865114 0.000368410 0.001120671 -0.004476462 -0.004566385 0.004699434 -0.002896275 0.000651660 -0.001601798 -0.002895788 0.000966733 -0.000443992 0.005677012 -0.000407813 0.002460406 -0.000404363 0.010684503 0.005559257 0.001392820 0.000162779 -0.001221020 -0.004137288 0.000787570 -0.001181962 0.003805478 -0.000261542 0.001170192 -0.004683954 0.000723277 -0.001436302 -0.001724177 0.001005033 -0.003296500 0.001858264 -0.000690094 0.003973903 -0.003979262 0.000093675 0.002266467 0.050406366 0.013982334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2119.93850218281 -2119.93850545745 -0.000003274641 -2119.93850273547 0.000002721981 -2119.93850788495 -0.000005149484 -2119.93859798411 -0.000090099158 -2119.93860841504 -0.000010430935 -2119.93860254170 0.000005873340 -2119.93860872148 -0.000006179780 -2119.93860902816 -0.000000306671 -2119.93860902853 -0.000000000371 -2119.93860902860 -0.000000000069 -2119.93860902860 -0.000000000005 -2119.93860903 12 2.111584371657e+03 -1.040668827832e+04 3.463567227082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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. (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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V V V V V V -100.723610 -100.721113 -18.790150 -18.768062 -18.764540 -14.047927 -14.045075 -14.044523 -10.033490 -10.032883 -9.979856 -9.964745 -9.951818 -9.949456 -9.945410 -9.936574 -9.928959 -9.928531 -9.926064 -9.924836 -9.924242 -9.923050 -9.922458 -9.920723 -9.917809 -9.915955 -9.915581 -9.915270 -9.910028 -9.202240 -9.199608 -7.028212 -7.025872 -7.014314 -7.014068 -7.011750 -7.011141 -0.977718 -0.957893 -0.947844 -0.935250 -0.870682 -0.825869 -0.812017 -0.799073 -0.761754 -0.761013 -0.746667 -0.727199 -0.700502 -0.694875 -0.683264 -0.669569 -0.647133 -0.639420 -0.617180 -0.585635 -0.569327 -0.568742 -0.564249 -0.547181 -0.540610 -0.517565 -0.492292 -0.485146 -0.483411 -0.471083 -0.463276 -0.455604 -0.454943 -0.441469 -0.436506 -0.427625 -0.424939 -0.417570 -0.409267 -0.402290 -0.396602 -0.391706 -0.389842 -0.387209 -0.382149 -0.380495 -0.369002 -0.364782 -0.364555 -0.357842 -0.355793 -0.349853 -0.345149 -0.331872 -0.329221 -0.317808 -0.309976 -0.305368 -0.302492 -0.300879 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0.435131 0.442696 0.449086 0.452999 0.458672 0.463892 0.480177 0.484316 0.487438 0.494013 0.506784 0.510155 0.525793 0.546184 0.553256 0.561319 0.567145 0.572190 0.579070 0.583212 0.594533 0.595807 0.603372 0.613202 0.618548 0.621312 0.626806 0.628024 0.636141 0.637133 0.644268 0.664584 0.671889 0.675263 0.683195 0.693403 0.697887 0.705054 0.709429 0.713807 0.726417 0.737818 0.751377 0.762496 0.767464 0.782495 0.782708 0.797171 0.802570 0.828226 0.838519 0.846173 0.861457 0.875411 0.885188 0.902037 0.916336 0.925200 0.931478 0.937841 0.954238 0.961379 0.968402 0.972087 0.981853 0.985525 0.991175 0.996625 1.008463 1.026869 1.034246 1.047297 1.058725 1.065984 1.082499 1.093660 1.122040 1.128709 1.146404 1.154228 1.160157 1.172479 1.178299 1.182222 1.201425 1.218768 1.239347 1.247897 1.277455 1.303377 1.318537 1.329078 1.379430 1.431203 1.447589 1.459761 1.481280 1.489888 1.569548 1.642974 1.662944 1.735813 5.854483 5.878156 5.879103 5.888471 5.891841 5.907525 8.617913 8.673107 22.249826 22.301478 22.365960 22.464817 22.489200 22.530745 22.539072 22.561053 22.565462 22.566732 22.599272 22.601185 22.621745 22.649588 22.655515 22.683524 22.706300 22.716060 22.751509 22.768589 22.781986 31.476257 31.479120 31.598480 41.471899 41.502620 41.530129 217.494266 217.545282 137.017016 137.017051 29.118122 29.119033 29.117494 22.044918 22.045322 22.045166 15.957762 15.957315 15.958215 15.958023 15.958811 15.954689 15.953519 15.954293 15.953271 15.953427 15.954318 15.954246 15.954251 15.954372 15.954214 15.955408 15.954209 15.954511 15.955644 15.955805 15.954153 21.398352 21.398526 20.479425 20.479225 20.497702 20.497810 20.497742 20.498453 2.426708 2.502887 2.085156 2.536390 2.182788 2.379640 1.540639 1.531859 1.834010 2.945865 1.639884 1.715398 1.698866 1.636646 1.647140 1.754374 2.085059 1.788600 1.729142 1.626664 1.507212 1.502135 1.572509 1.517112 1.627861 1.424045 1.365428 1.568741 1.454302 1.283077 1.430582 1.534760 1.301247 1.613107 1.576670 1.536822 1.498118 1.724628 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2.154493 1.854623 1.829890 2.023249 1.673387 1.780488 1.808453 1.974936 1.643634 2.210374 1.831828 1.789638 2.106171 1.788103 1.843813 2.083641 2.365504 2.194801 1.661899 2.001591 1.800146 2.245409 2.439727 2.032706 2.126988 2.079579 2.609347 1.829844 1.894731 1.918462 2.453466 2.178555 1.709185 2.281951 2.268518 2.628088 2.909537 2.635233 2.496810 2.330154 2.614102 2.991798 2.824893 2.770585 2.476628 2.569036 2.476063 2.787116 2.008765 2.201049 2.444149 2.387565 2.463403 3.004393 2.670275 2.756662 2.697999 2.720280 2.896801 2.842880 2.284690 2.414087 2.510853 2.385469 2.276034 2.692724 2.414558 2.516569 2.643532 2.917203 2.814504 2.668742 2.889308 3.034520 2.884486 2.967301 2.972068 2.966694 2.899690 3.000275 2.958160 2.959970 2.961176 2.878813 2.826550 2.956946 2.936762 2.920947 2.966454 2.977779 2.969509 3.128520 2.883198 2.710695 2.928142 2.631680 3.093731 2.868089 2.820022 2.651611 2.887839 2.829769 2.675263 2.675700 3.044401 2.864234 2.837677 2.781640 3.029636 2.970811 2.826010 2.826863 3.128033 3.500968 3.040421 3.346797 3.663006 4.158407 5.019703 4.860887 4.801930 16.522079 16.555527 16.521007 16.528026 16.513781 16.571552 34.767282 34.760512 57.412950 57.410483 57.409302 57.406626 57.413825 57.391118 57.401308 57.407729 57.399977 57.408237 57.402429 57.392437 57.393260 57.393689 57.401559 57.402990 57.399108 57.398911 57.389111 57.383960 57.377211 80.089518 80.077449 80.041173 105.851668 105.847580 105.844967 561.705446 561.760799 2.111584371657D+03 PT13587.500S 2018-04-15T16:28:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O O N N N C 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 H H H H H 0.123543 0.069115 -0.474288 -0.437281 -0.205209 -0.422445 -0.093677 -0.098286 -0.061982 -0.287043 0.406969 -0.418560 -0.392259 -0.412609 -0.361081 -0.333715 0.392955 0.194677 0.170872 0.424834 0.058808 -0.831882 -0.369876 -0.444328 -0.341758 -0.422554 -0.218732 -0.237228 -0.239333 0.270384 0.260160 0.280073 0.243865 0.347641 0.277565 0.282084 0.357368 0.257789 0.268054 0.352500 0.335734 0.274971 0.244276 0.266205 0.242521 0.234187 0.233969 0.233008 0.00000 -14.04793 -14.04507 -14.04452 -10.03349 -10.03288 -9.97986 -9.96474 -9.95182 -9.94946 -9.94541 -9.93657 -9.92896 -9.92853 -9.92606 -9.92484 -9.92424 -9.92305 -9.92246 -9.92072 -9.91781 -9.91596 -9.91558 -9.91527 -9.91003 -9.20224 -9.19961 -7.02821 -7.02587 -7.01431 -7.01407 -7.01175 -7.01114 -0.97772 -0.95789 -0.94784 -0.93525 -0.87068 -0.82587 -0.81202 -0.79907 -0.76175 -0.76101 -0.74667 -0.72720 -0.70050 -0.69488 -0.68326 -0.66957 -0.64713 -0.63942 -0.61718 -0.58564 -0.56933 -0.56874 -0.56425 -0.54718 -0.54061 -0.51757 -0.49229 -0.48515 -0.48341 -0.47108 -0.46328 -0.45560 -0.45494 -0.44147 -0.43651 -0.42763 -0.42494 -0.41757 -0.40927 -0.40229 -0.39660 -0.39171 -0.38984 -0.38721 -0.38215 -0.38050 -0.36900 -0.36478 -0.36455 -0.35784 -0.35579 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0.79131 0.89756 0.10695 0.23135 0.11920 1.17439 0.81400 0.75030 0.57822 0.91696 0.78410 0.91276 0.06584 0.22255 0.19535 1.17441 0.81400 0.75508 0.56844 0.91908 0.77115 0.91435 0.05069 0.21284 0.17119 1.17437 0.81403 0.75322 0.54969 0.93203 0.77978 0.90035 0.06617 0.21281 0.10861 1.17451 0.81424 0.79145 0.19539 0.87927 0.84040 0.77912 -0.04326 0.05144 0.14072 1.17442 0.81400 0.77087 0.36768 0.85126 0.81513 0.90696 -0.00417 0.16583 -0.02413 1.17436 0.81374 0.75473 0.48798 0.90865 0.78232 0.91034 -0.17816 0.18168 -0.02726 1.17435 0.81383 0.75625 0.44427 0.90956 0.78855 0.90965 -0.32750 0.17238 -0.07811 1.17436 0.81386 0.76487 0.38233 0.84441 0.81778 0.92060 0.01508 0.19755 0.05302 1.17473 0.81366 0.72876 1.00517 0.93438 0.74266 0.79511 0.20061 0.13896 0.18066 1.17437 0.81400 0.75425 0.54668 0.95469 0.76686 0.89307 0.17709 0.21092 0.07351 1.17441 0.81399 0.75647 0.56364 0.93928 0.76092 0.90192 0.20097 0.22811 0.10157 1.17438 0.81405 0.75560 0.55052 0.93267 0.76052 0.91762 0.06226 0.21295 0.12944 1.17438 0.81402 0.75333 0.54961 0.92770 0.77548 0.90889 0.17268 0.22838 0.11650 1.17440 0.81412 0.75360 0.53543 0.90916 0.77447 0.92736 -0.02845 0.22223 0.13500 1.17442 0.81413 0.75498 0.53414 0.90684 0.76842 0.92619 -0.02605 0.22577 0.15643 1.17441 0.81415 0.75535 0.52907 0.91588 0.77323 0.91582 0.05128 0.23222 0.07528 0.51103 0.21095 0.51180 0.22449 0.51053 0.21966 0.51577 0.24022 0.47333 0.16418 0.51258 0.21791 0.51301 0.22908 0.48315 0.15730 0.51147 0.23501 0.50976 0.22046 0.48510 0.16214 0.50200 0.14140 0.51250 0.21687 0.51516 0.24286 0.50936 0.21393 0.51558 0.24448 0.51514 0.25372 0.51574 0.25374 0.51571 0.25357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O O N N N C 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 H H H H H 0.017404 0.014657 -0.480329 -0.439247 -0.249714 -0.368040 -0.111666 -0.111065 -0.077749 -0.299557 0.424210 -0.393735 -0.369429 -0.414471 -0.351201 -0.291055 0.376726 0.162134 0.191621 0.436762 0.016141 -0.714707 -0.365431 -0.441287 -0.309998 -0.420965 -0.217339 -0.235272 -0.236691 0.278019 0.263710 0.269809 0.244014 0.362484 0.269513 0.257911 0.359549 0.253518 0.269780 0.352763 0.356604 0.270623 0.241973 0.276714 0.239934 0.231143 0.230521 0.230713 0.00000 -1.49146779e+00 -8.16688536e-01 1.49991579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7909 -2.0758 0.3812 4.3388 -177.6507 -186.4170 -174.1368 -12.2786 3.5604 3.6309 1.7508 -7.0155 5.2647 -12.2786 3.5604 3.6309 -820.9375 80.1903 19.0927 -127.6712 61.2734 -5.3384 -189.4903 28.6247 15.5217 -24.8389 -32895.3368 -1399.3708 -1749.8352 828.9239 369.1290 1047.2587 -392.0581 389.4839 -279.0609 -6321.4147 -5709.2810 -565.0717 116.8584 171.4821 275.0637 0 -2119.938609 9.438E-9 3.363E-5 1.3017002,-5.2158889,3.9141887,-9.1288057,2.6470395,2.6994623 C01 [X(C21H19Cl2N3O3)] -1.4914678 -0.8166885 0.1499916 @ -0.000024863 0.000002516 -0.000028806 0.000004823 -0.000099544 -0.000036229 -0.000006002 0.000051017 -0.000010017 -0.000043946 0.000013961 0.000006036 -0.000045983 0.000201146 -0.000094428 -0.000017499 0.000036884 0.000021111 -0.000002283 0.000004403 -0.000043891 0.000018474 0.000022927 0.000024413 -0.000008697 -0.000002698 0.000011543 0.000035018 -0.000050713 -0.000028578 -0.000027564 0.000008136 0.000004201 0.000028850 -0.000026836 -0.000013882 -0.000004236 -0.000002924 -0.000016444 0.000004047 0.000004957 -0.000015927 -0.000008929 0.000011276 0.000010992 0.000018891 0.000001798 0.000014748 0.000016585 -0.000205799 0.000077158 0.000007108 -0.000019820 0.000007319 0.000018278 -0.000004930 -0.000003976 -0.000019445 0.000006847 -0.000001968 -0.000032276 -0.000006360 0.000015866 0.000043660 0.000114293 0.000071862 0.000015011 -0.000000750 -0.000000587 0.000006652 0.000001586 0.000006130 -0.000013695 -0.000001561 -0.000027776 0.000002327 -0.000005895 -0.000010029 0.000004231 0.000003901 0.000000850 -0.000021724 -0.000001359 0.000001261 0.000017480 -0.000003871 0.000012636 -0.000002119 0.000011519 -0.000009569 0.000010459 -0.000001452 0.000020705 -0.000001811 0.000013144 -0.000004798 -0.000002861 0.000007741 0.000014011 -0.000000288 -0.000021262 -0.000001402 0.000004630 0.000005199 0.000004126 -0.000009641 -0.000013269 0.000008318 -0.000002010 -0.000010655 0.000005629 -0.000003028 0.000007217 -0.000004915 -0.000000884 -0.000000195 -0.000004628 0.000030362 -0.000031645 0.000007198 0.000012199 -0.000025114 -0.000002256 -0.000002212 -0.000007864 -0.000001394 -0.000000392 0.000007330 0.000002644 0.000000566 0.000010512 0.000003445 0.000000632 0.000000901 0.000003730 0.000001882 0.000008786 -0.000000874 -0.000000135 -0.000007018 0.000003558 0.000000360 -0.000006459 0.000002885 413.1489999999997 AuxInfo=1/0/N:29,28,27,26,24,23,25,13,14,15,16,12,20,11,18,19,21,9,10,22,17,1,2,6,7,8,4,3,5/E:(8,9)(10,11)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.3,25.2,26.2,29.1/rA:48ClClOOO1NN2N2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s9;s10;s4s9;s11;s11;s13;s14;s5s6;s7s15s16;;s19;s8s19;s1s2s17;s19;s20;s21;s20;s24s25;s23;s26s28;s9;s10;s12;s12;s6;s13;s14;s3;s15;s16;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287225 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H19Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 413.1489999999997 0 1 AuxInfo=1/0/N:29,28,27,26,24,23,25,13,14,15,16,12,20,11,18,19,21,9,10,22,17,1,2,6,7,8,4,3,5/E:(8,9)(10,11)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.3,25.2,26.2,29.1/rA:48ClClOOO1NN2N2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s9;s10;s4s9;s11;s11;s13;s14;s5s6;s7s15s16;;s19;s8s19;s1s2s17;s19;s20;s21;s20;s24s25;s23;s26s28;s9;s10;s12;s12;s6;s13;s14;s3;s15;s16;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31025.inp" -scrdir="/scratch/" chk=000287225-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 000287225 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 35 35 16 16 16 14 14 14 12 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 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000053 0.085504 0.024933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.930322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2711.5980588085 344 796 344 112 112 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:29,28,27,26,24,23,25,13,14,15,16,12,20,11,18,19,21,9,10,22,17,1,2,6,7,8,4,3,5/E:(8,9)(10,11)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.3,25.2,26.2,29.1/rA:48ClClOOO1NN2N2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s9;s10;s4s9;s11;s11;s13;s14;s5s6;s7s15s16;;s19;s8s19;s1s2s17;s19;s20;s21;s20;s24s25;s23;s26s28;s9;s10;s12;s12;s6;s13;s14;s3;s15;s16;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.079878 0.000000 5.510994 4.322272 0.000000 4.580725 5.835366 4.173016 0.000000 3.537654 3.921008 4.785997 3.884677 0.000000 3.383406 3.125796 2.602430 2.984337 2.346567 0.000000 11.160164 10.500587 6.479869 7.412943 9.009007 7.910684 0.000000 11.828970 11.424441 7.342845 7.788399 9.806495 8.704266 1.310532 0.000000 4.694939 4.520948 2.412297 2.499188 2.917950 1.479007 6.522911 7.287976 0.000000 5.520341 5.082390 1.482374 2.967032 4.413742 2.449891 5.786878 6.513615 1.552804 0.000000 6.980813 6.455575 2.490825 3.789762 5.416620 3.800699 4.266904 5.018211 2.553167 1.520383 0.000000 4.911360 5.590856 3.782033 1.469439 3.089846 2.502473 6.696416 7.246274 1.549905 2.545919 3.173957 0.000000 7.808632 6.807413 2.951583 5.018113 5.856677 4.458796 3.716158 4.758441 3.278278 2.552592 1.418990 4.123403 0.000000 7.740690 7.628986 3.702932 3.868493 6.315410 4.815750 3.794306 4.201157 3.517723 2.550192 1.421082 3.566769 2.450948 0.000000 9.162923 8.195478 4.311314 6.031515 7.034945 5.814372 2.407144 3.576699 4.544211 3.845009 2.450020 5.136764 1.407382 2.822374 0.000000 9.104796 8.892501 4.861722 5.112899 7.422407 6.094475 2.536604 2.799355 4.722388 3.847144 2.458295 4.701525 2.836538 1.405509 2.459370 0.000000 2.790598 2.855514 3.886349 3.636913 1.270273 1.366634 8.937704 9.751198 2.499522 3.762620 5.004899 3.094612 5.538012 5.993124 6.844241 7.219017 0.000000 9.753184 9.148928 5.112477 6.080881 7.746885 6.523819 1.431599 2.307560 5.149523 4.359698 2.839359 5.388059 2.454182 2.446584 1.421252 1.424150 7.596297 0.000000 14.083219 13.832276 9.726693 9.838410 12.078002 11.054024 3.610787 2.438575 9.623767 8.858976 7.394030 9.414989 7.196583 6.424280 5.987256 5.035296 12.082656 4.745600 0.000000 15.497594 15.190733 11.090593 11.255911 13.395148 12.435652 4.801022 3.767699 10.997942 10.260018 8.778026 10.794002 8.483756 7.854658 7.207863 6.458129 13.440450 6.056164 1.449924 0.000000 13.223970 12.756431 8.687067 9.172490 11.081696 10.068113 2.309880 1.428453 8.644139 7.908450 6.400834 8.592200 6.008643 5.628628 4.716815 4.227285 11.081780 3.610013 1.449437 2.492430 0.000000 1.879692 1.876624 4.675544 4.739068 2.406313 2.470239 10.316105 11.145566 3.872801 4.884306 6.259744 4.504028 6.790824 7.275703 8.149190 8.558869 1.536275 8.952611 13.495480 14.866498 12.492115 0.000000 13.708888 13.721411 9.627123 9.330363 11.956079 10.866390 4.154009 2.845054 9.461424 8.655628 7.285563 9.108028 7.364730 6.122327 6.332576 4.832018 11.921429 4.956997 1.432573 2.481738 2.527911 13.307789 0.000000 16.032996 15.501788 11.459220 11.949658 13.740272 12.852025 5.006349 4.272059 11.420717 10.732671 9.218050 11.338335 8.709275 8.472239 7.347991 7.069375 13.818687 6.394395 2.487867 1.432030 2.845128 15.248623 3.788012 0.000000 13.880941 13.166486 9.193385 10.038419 11.534802 10.616206 2.767147 2.505040 9.214030 8.549707 7.030905 9.299000 6.370344 6.493847 4.980632 5.144119 11.576142 4.198004 2.480600 2.854610 1.410574 12.983042 3.805402 2.448128 0.000000 16.429800 16.295524 12.179106 12.069580 14.446758 13.479198 6.073570 4.927085 12.044248 11.288307 9.846519 11.729747 9.685037 8.804868 8.465932 7.444005 14.492869 7.233708 2.488584 1.435247 3.803065 15.915636 2.841485 2.500794 4.289826 0.000000 15.286753 14.563072 10.601718 11.402958 12.883670 12.022855 4.184769 3.790452 10.616162 9.968503 8.449574 10.666700 7.773667 7.885142 6.376794 6.517774 12.962291 5.615307 2.862103 2.464223 2.456645 14.377906 4.294244 1.401493 1.419015 3.781326 0.000000 14.752065 14.924074 10.851741 10.299268 13.113180 12.037860 5.551203 4.242503 10.650074 9.844313 8.531474 10.194928 8.702744 7.295810 7.711633 6.078429 13.087057 6.322970 2.458140 2.844008 3.798570 14.461721 1.397479 4.275938 4.938420 2.448075 5.127563 0.000000 16.092825 16.177518 12.076581 11.646351 14.322620 13.304282 6.383545 5.117334 11.893395 11.108774 9.743305 11.467249 9.783562 8.569525 8.684711 7.289438 14.336691 7.348800 2.856132 2.460202 4.304997 15.734926 2.457942 3.773953 5.138886 1.395364 4.924420 1.431396 0.000000 5.379021 4.808124 2.799009 3.435325 2.927709 2.123933 6.204344 7.097359 1.109282 2.191909 2.697412 2.169233 2.933951 3.806733 4.123102 4.787600 2.802093 4.922230 9.463522 10.780457 8.379484 4.233170 9.459217 11.076046 8.798616 11.905074 10.178705 10.709165 11.876977 0.000000 5.327045 5.367408 2.129823 2.474250 4.813348 2.792640 6.267490 6.811356 2.164203 1.109346 2.162890 2.648885 3.446069 2.634235 4.602839 4.032609 4.092288 4.845174 9.042122 10.476019 8.235594 5.079473 8.665231 11.080468 9.023673 11.399505 10.432775 9.758556 11.086229 3.077538 0.000000 4.744096 5.624051 4.576183 2.137969 2.423199 2.773952 7.416555 7.990735 2.182575 3.502897 4.128969 1.104287 4.887221 4.571947 5.860619 5.600029 2.848263 6.179393 10.117771 11.456482 9.280999 4.268721 9.855034 11.952961 9.919970 12.399093 11.256752 10.930828 12.167446 2.481203 3.691313 0.000000 6.007194 6.564361 4.160192 2.056036 4.000677 3.443920 5.802404 6.275497 2.178732 2.761058 2.822532 1.101302 3.738424 2.909282 4.510687 3.851295 4.114317 4.565617 8.386581 9.753121 7.596582 5.565799 8.087638 10.314189 8.335711 10.677369 9.683387 9.176195 10.426994 2.503790 2.914593 1.798992 0.000000 3.466470 2.655835 2.094437 3.575477 3.238945 1.029059 8.122084 8.938581 2.130900 2.471902 3.925120 3.323939 4.557019 5.004314 5.958878 6.310149 2.077738 6.720320 11.308828 12.697548 10.311876 2.629571 11.120061 13.110511 10.854841 13.747638 12.269625 12.296678 13.571105 2.769120 2.744549 3.754220 4.184040 0.000000 7.530291 6.156727 2.679628 5.391253 5.529438 4.179418 4.584588 5.720108 3.250329 2.751255 2.176712 4.395979 1.095383 3.441599 2.177762 3.931837 5.162868 3.449404 8.147692 9.384840 6.894372 6.314299 8.397903 9.501870 7.102798 10.631791 8.473739 9.750533 10.795602 2.718381 3.796044 5.030921 4.237458 4.199492 0.000000 7.396083 7.670925 4.005566 3.297235 6.348549 4.821953 4.700563 4.890594 3.657049 2.743662 2.178053 3.411103 3.441730 1.097235 3.919562 2.172579 5.985655 3.443199 6.914858 8.363346 6.305135 7.199093 6.395542 9.118833 7.302377 9.181115 8.658510 7.434347 8.783949 4.210679 2.377053 4.459089 2.844907 5.016130 4.342503 0.000000 6.248756 5.008870 0.989321 4.774295 5.767330 3.542507 6.323543 7.144669 3.290300 2.034516 2.661149 4.535244 3.076908 3.702962 4.286849 4.761806 4.842217 5.006217 9.475532 10.828797 8.468055 5.538686 9.363417 11.213813 8.994362 11.896581 10.386259 10.569143 11.784940 3.678010 2.428980 5.420610 4.784905 2.941253 2.929486 4.017783 0.000000 9.902388 8.686617 5.000758 7.010279 7.607800 6.521897 2.565169 3.866854 5.326722 4.739054 3.452506 6.012593 2.188946 3.916878 1.094899 3.439564 7.467104 2.164382 6.133388 7.208685 4.748955 8.741191 6.707129 7.133778 4.694433 8.550118 6.016822 8.103810 8.938322 4.742080 5.582180 6.637935 5.417355 6.648202 2.535062 5.014108 4.968527 0.000000 9.797717 9.810592 5.814813 5.570185 8.222051 6.948848 2.786666 2.510600 5.584991 4.734601 3.457513 5.341241 3.930063 2.185941 3.443097 1.093721 8.055662 2.173941 4.390147 5.838459 3.866818 9.395922 3.950791 6.632532 5.007156 6.682912 6.289201 5.114586 6.389383 5.729892 4.734502 6.221623 4.425066 7.187506 5.025391 2.525235 5.672630 4.328459 0.000000 3.643248 5.222314 4.325776 0.991091 3.516381 2.706704 8.300792 8.728187 2.747545 3.379713 4.468489 2.016669 5.646110 4.722041 6.770646 6.019780 3.148191 6.939838 10.810085 12.230682 10.120290 4.026050 10.304823 12.908993 10.957936 13.052001 12.333254 11.269349 12.623619 3.729766 2.878617 2.365222 2.880358 3.263104 5.868073 4.165974 4.986442 7.713354 6.517026 0.000000 2.429162 2.436641 5.619635 5.543092 2.535956 3.370905 11.029868 11.891668 4.659174 5.811277 7.109594 5.191783 7.535711 8.145827 8.854960 9.381102 2.176356 9.705491 14.238088 15.583990 13.206147 1.095528 14.096832 15.917252 13.637274 16.654852 15.012843 15.262316 16.511355 4.843667 6.079235 4.754002 6.230190 3.641509 6.998825 8.110149 6.510312 9.376054 10.228012 4.832581 0.000000 12.672460 12.755163 8.686633 8.292142 11.036918 9.888997 3.729578 2.470993 8.505514 7.676495 6.356815 8.133948 6.572426 5.130192 5.668641 3.905679 10.961789 4.254881 2.174013 3.464398 2.742013 12.326469 1.092876 4.657903 4.144182 3.934303 4.922937 2.174942 3.456505 8.575787 7.629908 8.919203 7.137432 10.134194 7.636939 5.336268 8.434892 6.190420 2.949258 9.260446 13.137872 0.000000 17.118791 16.568780 12.536340 13.027890 14.783350 13.931523 6.081815 5.368510 12.499019 11.823827 10.307919 12.408617 9.771956 9.568501 8.399290 8.165380 14.884272 7.479715 3.476986 2.184215 3.941726 16.319051 4.662853 1.096599 3.443461 2.723132 2.171661 4.908810 4.112935 12.133348 12.176998 13.002340 11.378225 14.194030 10.539567 10.208031 12.284137 8.132151 7.714048 13.989899 16.973744 5.611247 0.000000 13.357076 12.464320 8.593997 9.739045 10.922670 10.033287 2.449505 2.735039 8.668878 8.053025 6.555353 8.888809 5.719666 6.229771 4.313410 4.977976 10.961412 3.810803 3.462142 3.948719 2.157008 12.346776 4.681052 3.444392 1.094194 5.383889 2.194843 5.905707 6.204153 8.163490 8.638837 9.479540 7.983386 10.258134 6.339986 7.144707 8.429579 3.847354 5.077084 10.618665 12.967456 4.834066 4.354657 0.000000 17.488247 17.308272 13.192666 13.137103 15.437635 14.507921 6.980258 5.899052 13.067099 12.326587 10.869367 12.764705 10.644516 9.861853 9.385924 8.489186 15.507767 8.203506 3.476867 2.185429 4.675044 16.939515 3.937897 2.721873 4.916751 1.096433 4.118146 3.447977 2.168822 12.889231 12.465660 13.410784 11.706109 14.780188 11.561298 10.263011 12.905637 9.390522 7.756751 14.120938 17.662411 5.030689 2.483081 5.996635 0.000000 15.854354 14.972354 11.109055 12.122523 13.336123 12.541491 4.848794 4.678808 11.162089 10.563255 9.057080 11.296304 8.244548 8.627102 6.838145 7.300989 13.439483 6.264968 3.957385 3.455890 3.443571 14.842052 5.389535 2.167559 2.178783 4.665683 1.095298 6.196189 5.897183 10.638803 11.109768 11.841855 10.342067 12.782651 8.837554 9.466377 10.909297 6.317829 7.183069 13.030611 15.433581 6.001932 2.501695 2.525569 4.817073 0.000000 14.615746 14.977853 10.969927 10.133953 13.179941 12.074043 6.184494 4.886268 10.728874 9.912707 8.699323 10.181243 9.040055 7.380508 8.177255 6.291745 13.126450 6.761928 3.450926 3.939588 4.687763 14.465480 2.163435 5.371552 5.918080 3.434007 6.199107 1.095635 2.188779 10.894006 9.705887 10.932742 9.194178 12.328100 10.115724 7.356738 10.684396 8.686376 5.249070 11.085353 15.290979 2.510290 5.986071 6.834547 4.346054 7.275279 0.000000 16.917410 17.109515 13.023465 12.433220 15.229422 14.216101 7.460907 6.183459 12.817566 12.031218 10.702026 12.329885 10.805978 9.483251 9.738986 8.245651 15.245879 8.385887 3.951434 3.455234 5.400390 16.634699 3.443380 4.663140 6.208710 2.165371 5.901055 2.191597 1.095401 12.843496 11.948674 13.025065 11.294401 14.485409 11.831641 9.619608 12.721566 10.019277 7.299908 13.404425 17.419856 4.355449 4.818042 7.282055 2.504922 6.823105 2.512770 0.000000 C21H19Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:29,28,27,26,24,23,25,13,14,15,16,12,20,11,18,19,21,9,10,22,17,1,2,6,7,8,4,3,5/E:(8,9)(10,11)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.3,25.2,26.2,29.1/rA:48ClClOOO1NN2N2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s9;s10;s4s9;s11;s11;s13;s14;s5s6;s7s15s16;;s19;s8s19;s1s2s17;s19;s20;s21;s20;s24s25;s23;s26s28;s9;s10;s12;s12;s6;s13;s14;s3;s15;s16;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4581668 0.0367313 0.0353152 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= 24310 NPrTT= 122929 LenC2= 16640 LenP2D= 50305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.10D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 297 298 299 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2119.52164839378 -2118.34884059331 1.172807800474 -2119.43677528063 -1.087934687317 -2119.88820702207 -0.451431741440 -2119.88595551990 0.002251502169 -2119.93236259805 -0.046407078150 -2119.93694186651 -0.004579268467 -2119.93786838997 -0.000926523453 -2119.93835696397 -0.000488574000 -2119.93844361063 -0.000086646659 -2119.93847862939 -0.000035018765 -2119.93848984273 -0.000011213335 -2119.93856486820 -0.000075025475 -2119.93857624989 -0.000011381688 -2119.93857061021 0.000005639678 -2119.93857765719 -0.000007046979 -2119.93857797437 -0.000000317185 -2119.93857798185 -0.000000007478 -2119.93857798260 -0.000000000749 -2119.93857798255 0.000000000053 -2119.93857798261 -0.000000000065 -2119.93857798 21 2.111584601000e+03 -1.040668848599e+04 3.463567248203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 939524096 MDV= 939281071 LenX= 939281071 LenY= 939162294 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523268 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= 570000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 2.29D+03 4.02D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 6.12D+02 3.56D+00. 144 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 2.59D+00 1.62D-01. 144 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 1.93D-03 2.99D-03. 118 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 4.37D-07 5.30D-05. 20 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 5.24D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 6.77D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 717 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 586.808 20.724 286.679 31.115 -24.635 164.668 1040.442 41.890 628.132 87.170 -78.763 321.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7428S 2018-04-15T17:00:02.000+02:00 -100.72359 -100.72109 -18.79016 -18.76805 -18.76455 -14.04794 -14.04508 -14.04452 -10.03348 -10.03289 -9.97986 -9.96475 -9.95181 -9.94946 -9.94541 -9.93658 -9.92896 -9.92853 -9.92607 -9.92484 -9.92425 -9.92305 -9.92246 -9.92072 -9.91781 -9.91596 -9.91558 -9.91527 -9.91003 -9.20223 -9.19959 -7.02820 -7.02586 -7.01430 -7.01405 -7.01173 -7.01112 -0.97772 -0.95790 -0.94784 -0.93525 -0.87069 -0.82587 -0.81202 -0.79907 -0.76175 -0.76101 -0.74667 -0.72720 -0.70050 -0.69488 -0.68327 -0.66957 -0.64713 -0.63942 -0.61718 -0.58564 -0.56933 -0.56874 -0.56425 -0.54718 -0.54061 -0.51757 -0.49229 -0.48515 -0.48341 -0.47108 -0.46328 -0.45560 -0.45494 -0.44147 -0.43650 -0.42763 -0.42494 -0.41757 -0.40927 -0.40229 -0.39660 -0.39171 -0.38984 -0.38721 -0.38215 -0.38050 -0.36900 -0.36478 -0.36456 -0.35785 -0.35580 -0.34986 -0.34515 -0.33187 -0.32923 -0.31781 -0.30998 -0.30537 -0.30248 -0.30088 -0.29954 -0.29180 -0.28592 -0.28349 -0.27684 -0.27328 -0.25762 -0.24739 -0.24563 -0.23610 -0.23370 -0.23301 -0.22312 -0.20011 -0.18621 -0.12926 -0.09007 -0.07275 -0.07105 -0.05615 -0.05185 -0.03732 -0.00291 0.00877 0.02667 0.03273 0.04395 0.06855 0.07884 0.08500 0.09585 0.09726 0.10199 0.10772 0.10892 0.11147 0.11747 0.12285 0.12512 0.12884 0.13022 0.13156 0.13822 0.14175 0.14928 0.15002 0.15410 0.15761 0.16266 0.17231 0.17918 0.18249 0.18964 0.19084 0.19762 0.20031 0.20711 0.21449 0.22113 0.22587 0.23612 0.24576 0.25113 0.25589 0.25985 0.26419 0.27041 0.27589 0.28061 0.28918 0.29087 0.29838 0.29914 0.30245 0.30614 0.31545 0.32009 0.32032 0.32432 0.32821 0.33008 0.33043 0.33492 0.33974 0.34284 0.34654 0.34910 0.35212 0.35891 0.36105 0.36398 0.36608 0.36712 0.37345 0.37626 0.38352 0.38787 0.39413 0.39601 0.40268 0.40652 0.40886 0.41140 0.41352 0.41914 0.42443 0.42509 0.42681 0.43513 0.44270 0.44909 0.45301 0.45868 0.46389 0.48017 0.48432 0.48745 0.49399 0.50678 0.51017 0.52580 0.54621 0.55326 0.56132 0.56714 0.57217 0.57905 0.58321 0.59454 0.59582 0.60337 0.61320 0.61855 0.62130 0.62681 0.62801 0.63614 0.63714 0.64427 0.66458 0.67190 0.67526 0.68319 0.69341 0.69789 0.70507 0.70944 0.71380 0.72641 0.73781 0.75140 0.76247 0.76744 0.78252 0.78272 0.79720 0.80257 0.82823 0.83852 0.84616 0.86146 0.87541 0.88520 0.90203 0.91634 0.92519 0.93147 0.93782 0.95423 0.96137 0.96836 0.97209 0.98183 0.98552 0.99117 0.99662 1.00847 1.02687 1.03423 1.04730 1.05871 1.06599 1.08245 1.09363 1.12202 1.12869 1.14640 1.15420 1.16015 1.17248 1.17829 1.18221 1.20142 1.21877 1.23934 1.24789 1.27745 1.30336 1.31854 1.32907 1.37941 1.43120 1.44758 1.45977 1.48128 1.48991 1.56954 1.64296 1.66294 1.73582 5.85446 5.87817 5.87909 5.88847 5.89181 5.90753 8.61793 8.67312 22.24982 22.30147 22.36595 22.46481 22.48920 22.53075 22.53907 22.56105 22.56546 22.56673 22.59927 22.60118 22.62174 22.64958 22.65551 22.68352 22.70630 22.71606 22.75151 22.76859 22.78199 31.47626 31.47911 31.59848 41.47191 41.50261 41.53012 217.49428 217.54530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O O N N N C 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 H H H H H 0.017345 0.014637 -0.480303 -0.439271 -0.249702 -0.368115 -0.111617 -0.111011 -0.077560 -0.299695 0.424102 -0.393676 -0.369333 -0.414480 -0.351199 -0.290852 0.376747 0.161956 0.191619 0.436970 0.015966 -0.714691 -0.365470 -0.441292 -0.309920 -0.421084 -0.217364 -0.235283 -0.236679 0.278002 0.263751 0.269806 0.243988 0.362493 0.269495 0.257939 0.359551 0.253499 0.269733 0.352735 0.356604 0.270671 0.241984 0.276688 0.239953 0.231146 0.230521 0.230695 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 28 29 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.017345 0.014637 -0.120752 -0.086536 -0.249702 -0.005623 -0.111617 -0.111011 0.200443 -0.035944 0.424102 0.120118 -0.099838 -0.156541 -0.097700 -0.021119 0.376747 0.161956 0.191619 0.436970 0.015966 -0.358087 -0.094799 -0.199308 -0.033232 -0.181131 0.013782 -0.004762 -0.005984 0.00000 1.43991023e+00 -4.15817440e-01 -8.17500073e-01 5.86807542e+02 2.07242569e+01 2.86678757e+02 3.11152914e+01 -2.46354804e+01 1.64668439e+02 -4.6165 -2.3056 -0.0015 -0.0007 0.0014 4.1281 10.0165 11.7300 17.2144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5893 11.6188 16.9363 22.0202 38.8689 44.3385 47.6889 54.5091 69.5784 78.7669 97.3163 124.2129 146.9064 159.7608 166.9759 171.3887 189.9408 201.5619 224.2717 235.8153 248.1675 264.1014 272.2316 287.2604 319.4962 334.5984 348.5288 382.6760 388.2963 393.3792 408.4394 413.6460 440.6213 471.0442 476.6536 492.0424 508.6343 538.3154 550.6325 568.4146 569.8017 583.1592 617.5823 630.9451 649.0286 652.8289 690.9682 693.7661 734.0778 743.0450 750.7887 753.0844 754.7961 782.5615 788.9814 824.7399 829.4313 852.7380 855.6101 861.0100 867.9551 893.4591 898.7981 916.6109 942.1476 945.5883 974.3688 975.6758 984.5094 994.1909 996.5264 1001.2974 1004.0993 1006.0873 1014.2290 1031.5154 1056.0727 1079.7603 1106.9119 1113.8489 1138.0947 1153.6749 1167.0478 1173.7904 1178.7463 1187.8602 1192.2417 1201.0288 1207.3439 1213.7443 1225.7675 1240.3858 1251.0237 1269.2239 1278.8549 1285.8955 1311.6870 1333.9033 1338.2442 1348.8569 1370.3068 1373.7375 1379.7705 1396.3888 1402.4321 1417.8682 1420.6757 1440.1163 1445.9746 1473.6813 1483.5086 1486.0915 1514.6187 1571.5311 1573.2067 1584.6464 1610.1504 1618.0411 1630.6107 2984.2676 2997.4726 3029.4633 3103.3426 3124.7181 3124.7953 3126.9979 3137.7235 3140.6962 3148.9162 3158.5246 3162.8057 3164.1522 3169.2832 3171.1176 3177.4607 3450.1835 3558.3954 3585.5466 6.8084 8.2343 10.2097 6.2279 5.8933 6.3055 7.3884 6.2126 5.9439 10.6379 6.6527 5.8477 6.1263 6.0631 5.2619 8.6255 4.4171 8.2187 5.5647 5.5086 5.2830 4.7021 5.4062 4.5028 2.5500 1.5127 1.5266 2.6724 9.1107 5.1876 2.9351 3.2784 3.8845 3.2987 6.4352 5.8379 6.1967 3.3230 6.7221 4.7304 4.8295 4.5194 6.2104 6.6333 5.4667 3.3244 3.5858 3.3056 1.8836 4.3479 1.7683 7.4688 2.2948 5.4529 1.7500 4.5365 1.6000 2.3309 1.3672 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