Gaussian 09 GINC-KIMIK2033 CBGUSER 000264767 EM64L-G09RevD.01 5-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 409.1635999999997 0 1 AuxInfo=1/0/N:29,27,28,25,26,17,18,12,13,14,15,10,11,19,16,22,9,21,23,20,24,1,2,8,6,5,7,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,27.2,29.1/rA:50ClClO1NNN2N2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s9;s9;s1s10;s2s11;;s12s16;s13s16;s6s16;s5s7;s6;s20;s5s8s21;s3s7s21;s22;s22;s25;s26;s27s28;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s5;s25;s26;s27;s28;s29;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26348.inp" -scrdir="/scratch/" chk=000264767.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 000264767 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 35 35 16 14 14 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 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 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 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 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 R51 R52 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 21 21 22 22 25 25 26 26 27 27 28 28 29 14 15 24 9 10 11 20 23 43 19 21 20 24 23 49 50 12 13 14 30 31 15 32 33 17 34 18 35 36 37 38 39 17 18 19 40 41 42 22 23 24 25 26 27 44 28 45 29 46 29 47 48 1.7911 1.7876 1.2111 1.4206 1.488 1.4826 1.4343 1.4131 1.0192 1.301 1.4167 1.2984 1.4467 1.4077 1.0111 1.0242 1.4147 1.4145 1.5327 1.1159 1.1135 1.5331 1.115 1.118 1.3911 1.0878 1.3916 1.0877 1.1071 1.1058 1.1051 1.1078 1.4069 1.4056 1.4743 1.0925 1.0922 1.1088 1.4847 1.3925 1.4777 1.4026 1.4035 1.398 1.0927 1.3965 1.0895 1.3982 1.09 1.3999 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 9 9 10 20 20 23 19 20 23 23 49 4 4 12 4 4 4 14 14 30 4 4 4 15 15 32 9 9 17 9 9 18 1 1 1 10 10 36 2 2 2 11 11 38 17 17 18 12 12 16 13 13 16 6 6 16 5 5 7 6 6 23 20 20 25 5 5 8 3 3 7 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 11 11 23 43 43 21 24 49 50 50 12 13 13 14 30 31 30 31 31 15 32 33 32 33 33 17 34 34 18 35 35 10 36 37 36 37 37 11 38 39 38 39 39 18 19 19 16 40 40 16 41 41 16 42 42 7 22 22 23 24 24 25 26 26 8 21 21 7 21 21 27 44 44 28 45 45 29 46 46 29 47 47 28 48 48 119.268 119.1689 114.5689 119.0033 120.486 120.2969 122.0718 122.5507 117.5887 114.3951 112.2475 120.6692 120.3077 118.8726 107.7678 112.0165 111.1195 110.3544 110.0149 105.5828 112.7679 108.7884 108.7993 110.4924 110.1875 105.5318 120.1827 120.8939 118.9226 120.2122 120.6988 119.0788 107.8927 108.2258 108.1902 112.2586 112.1971 107.9345 108.037 107.9545 108.0746 112.5655 112.0903 107.9523 118.6114 118.7819 122.6065 121.0675 119.1802 119.7521 121.052 119.6081 119.34 119.7283 125.3355 114.9358 122.2852 114.7246 122.9805 115.2642 124.3411 120.3796 119.0643 120.4347 120.4854 115.7582 119.7757 124.3338 118.603 125.4724 115.9207 119.5312 119.9406 120.5205 119.5225 120.4841 119.9791 120.1387 119.7602 120.0989 120.1546 119.8819 119.9614 120.1562 119.9559 119.886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 23 23 43 43 20 20 43 43 21 21 19 19 24 24 20 20 49 49 50 50 4 4 13 13 4 4 12 12 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 9 9 34 34 9 9 35 35 18 18 19 19 17 17 19 19 17 17 18 18 5 5 7 7 6 6 24 24 6 6 23 23 20 20 26 26 20 20 25 25 22 22 44 44 22 22 45 45 25 25 46 46 26 26 47 47 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 23 23 23 23 19 19 21 21 20 20 24 24 23 23 23 23 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 12 13 12 13 14 30 31 14 30 31 15 32 33 15 32 33 7 22 7 22 8 21 8 21 16 42 23 24 5 22 3 21 5 21 5 21 17 34 17 34 18 35 18 35 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 16 40 16 40 16 41 16 41 12 40 12 40 13 41 13 41 6 42 6 42 25 26 25 26 5 8 5 8 3 7 3 7 27 44 27 44 28 45 28 45 29 46 29 46 29 47 29 47 28 48 28 48 27 48 27 48 -15.5924 168.9184 -164.7605 19.7503 96.9549 -24.6161 -142.4437 -112.5223 125.9067 8.079 71.2572 -165.7988 -51.3052 -79.2969 43.6471 158.1407 1.7977 -179.3001 176.5009 -4.5968 172.9538 -3.0446 -1.7597 -177.7581 -179.5552 0.1784 -175.7019 5.7103 -0.8282 -179.6395 -179.6436 1.0303 42.5596 -141.6469 177.4731 -6.7334 -175.2698 4.4185 0.2833 179.9716 175.246 -3.5835 -0.3236 -179.153 179.8313 -61.0082 60.7514 -57.5702 61.5903 -176.6501 58.5386 177.6991 -60.5413 -179.3443 61.5521 -60.3776 58.6676 -60.436 177.6343 -57.5631 -176.6667 61.4036 -0.2885 179.8558 -179.983 0.1614 0.3702 -179.677 179.2184 -0.8287 0.3225 -179.8227 -179.8242 0.0306 -0.3633 179.6837 179.7893 -0.1637 174.9144 -4.846 -5.2385 175.0011 -125.452 55.9772 53.4416 -125.1292 -175.3013 9.0638 3.3472 -172.2878 -3.0465 176.2269 178.4339 -2.2927 -179.7798 -0.7806 -1.2097 177.7895 179.6538 1.0297 1.1035 -177.5206 0.4851 179.9437 -178.5082 0.9504 -0.2722 -179.7572 178.3589 -1.1261 0.338 179.8388 -179.1188 0.382 -0.4454 -179.9466 179.0392 -0.462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 25200 NPrTT= 126923 LenC2= 16959 LenP2D= 51133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.91D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00253 0.00332 0.00339 0.00557 0.00735 0.00771 0.00850 0.01100 0.01293 0.01474 0.01527 0.01621 0.01648 0.01724 0.01755 0.01806 0.01859 0.01930 0.01958 0.02012 0.02040 0.02048 0.02076 0.02080 0.02099 0.02102 0.02107 0.02114 0.02118 0.02121 0.02127 0.02129 0.02161 0.02548 0.02598 0.03009 0.03225 0.04625 0.04723 0.05106 0.05391 0.05420 0.05509 0.05726 0.05742 0.05934 0.09044 0.09109 0.12829 0.12918 0.14716 0.15539 0.15725 0.15925 0.15985 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16020 0.16038 0.16051 0.16066 0.16124 0.16144 0.20789 0.21259 0.21939 0.22002 0.22007 0.22015 0.22229 0.22308 0.22814 0.22989 0.23437 0.23649 0.23991 0.24759 0.24883 0.25002 0.25011 0.25028 0.25125 0.25264 0.25963 0.26280 0.26941 0.28070 0.29097 0.29242 0.29675 0.31943 0.32141 0.32203 0.32392 0.32662 0.32893 0.32980 0.33054 0.33119 0.33215 0.33765 0.34212 0.34505 0.34528 0.34551 0.34564 0.34809 0.34828 0.34890 0.34919 0.35119 0.35225 0.35336 0.37370 0.39385 0.40517 0.40808 0.41224 0.41609 0.41754 0.42420 0.43162 0.44021 0.44049 0.44214 0.44477 0.44531 0.45506 0.45608 0.45723 0.45806 0.46033 0.46660 0.48518 0.54235 0.60190 0.67061 0.72735 0.91933 RFO step: Lambda=-2.52066750D-08. 1 2 0.00133571 0.00000084 0.00000049 0.00000004 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 R51 R52 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 A83 A84 A85 A86 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 3.57263 3.57457 2.40803 2.66900 2.78455 2.78392 2.66107 2.62420 1.92988 2.50178 2.65143 2.49494 2.71455 2.59064 1.91857 1.93787 2.70160 2.70875 2.91168 2.08647 2.08699 2.91163 2.08682 2.08632 2.65376 2.06700 2.64803 2.06764 2.07730 2.07907 2.07898 2.07730 2.68928 2.69080 2.76517 2.07307 2.06907 2.08258 2.81309 2.67654 2.78783 2.68501 2.68705 2.66115 2.06793 2.66784 2.07528 2.67561 2.06976 2.67136 2.07004 2.07010 2.11956 2.11987 2.04370 2.10395 2.08290 2.09419 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0.00002 0.00001 0.00010 -0.00003 -0.00006 -0.00004 -0.00003 0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00017 0.00005 0.00001 -0.00011 -0.00005 -0.00007 -0.00007 0.00011 0.00009 0.00008 -0.00010 -0.00003 -0.00008 -0.00026 -0.00019 -0.00024 0.00009 -0.00013 0.00009 -0.00014 0.00012 0.00005 0.00011 0.00005 0.00002 0.00019 0.00046 0.00055 -0.00033 -0.00009 0.00037 0.00040 -0.00027 -0.00021 0.00006 0.00012 -0.00004 -0.00003 0.00008 0.00008 -0.00001 -0.00006 -0.00013 -0.00018 0.00009 0.00008 0.00011 0.00012 0.00011 0.00015 0.00009 0.00008 0.00011 0.00010 0.00013 0.00004 0.00006 0.00009 0.00000 0.00009 0.00011 0.00002 0.00003 0.00001 0.00003 0.00001 0.00006 -0.00003 0.00011 0.00003 -0.00010 -0.00008 -0.00008 -0.00005 0.00006 0.00014 0.00003 0.00011 0.00075 0.00059 0.00078 0.00062 0.00087 0.00094 0.00065 0.00072 0.00012 0.00005 0.00004 -0.00003 -0.00031 -0.00034 -0.00022 -0.00025 -0.00006 -0.00006 -0.00013 -0.00013 0.00003 0.00029 0.00011 0.00036 0.00005 0.00007 0.00005 0.00007 0.00001 0.00002 -0.00024 -0.00023 0.00006 0.00002 0.00004 0.00000 -0.00009 -0.00005 -0.00011 -0.00006 3.57262 3.57459 2.40810 2.66895 2.78454 2.78392 2.66110 2.62417 1.92987 2.50181 2.65138 2.49500 2.71457 2.59063 1.91856 1.93792 2.70159 2.70875 2.91171 2.08648 2.08699 2.91161 2.08683 2.08633 2.65375 2.06699 2.64802 2.06763 2.07730 2.07907 2.07897 2.07730 2.68928 2.69079 2.76514 2.07307 2.06907 2.08258 2.81307 2.67661 2.78772 2.68498 2.68706 2.66115 2.06792 2.66782 2.07527 2.67560 2.06976 2.67135 2.07004 2.07009 2.11952 2.11989 2.04372 2.10396 2.08282 2.09426 2.15234 2.11881 2.17416 1.97349 2.13185 2.11814 2.11485 2.05019 1.93741 1.93586 1.90576 1.91944 1.90259 1.86089 1.93484 1.90639 1.93691 1.90368 1.92019 1.86003 2.10833 2.10842 2.06642 2.11245 2.10394 2.06679 1.90501 1.85037 1.84793 1.96507 1.95963 1.92860 1.90773 1.84729 1.84924 1.96033 1.96349 1.92854 2.04556 2.08445 2.15318 2.12671 2.07953 2.07693 2.12310 2.09482 2.06525 2.12463 2.10576 2.05279 2.13188 2.04648 2.10480 1.98237 2.22620 2.07453 2.05830 2.14857 2.07629 2.09234 2.08945 2.10128 2.08331 2.15311 2.04675 2.10219 2.05327 2.12770 2.10254 2.11962 2.06013 2.09987 2.08897 2.09435 2.09710 2.09045 2.09558 2.08824 2.09911 2.09580 -0.05550 3.08579 3.09775 -0.04415 1.48551 -0.65396 -2.69968 -1.66725 2.47646 0.43074 1.47116 -2.71388 -0.66820 -1.65926 0.43888 2.48456 0.02838 -3.12103 -3.04289 0.09088 3.13737 -0.02074 -0.07500 3.05007 3.13873 -0.00511 3.12206 -0.00506 0.00185 -3.13166 3.11085 -0.03657 -0.09455 3.06367 3.13788 0.01292 3.13619 -0.01065 -0.00511 3.13124 3.14087 -0.00573 -0.00102 3.13557 -3.14004 -1.09028 1.09970 -0.99110 1.05866 -3.03454 1.04326 3.09302 -1.00018 -3.11919 1.11918 -1.07003 1.06424 -0.98058 3.11340 -0.97014 -3.01496 1.07902 0.00620 -3.14100 -3.13027 0.00571 0.00630 -3.14109 -3.13039 0.00540 -0.00098 -3.13697 -3.14141 0.00579 -0.00525 -3.14114 3.13513 -0.00076 3.13200 -0.00741 -0.00835 3.13542 -2.87568 0.27358 0.25822 -2.87570 3.14009 -0.01810 -0.01461 3.11038 0.02112 -3.11439 -3.10532 0.04235 3.13317 -0.01469 -0.01577 3.11956 -3.13351 0.05452 0.01584 -3.07933 0.00349 -3.13806 -3.13157 0.01008 -0.00361 -3.13329 3.09311 -0.03658 0.00894 -3.14111 -3.13270 0.00043 -0.00887 3.14117 3.12078 -0.01237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.006979 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.988154e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 21 21 22 22 25 25 26 26 27 27 28 28 29 14 15 24 9 10 11 20 23 43 19 21 20 24 23 49 50 12 13 14 30 31 15 32 33 17 34 18 35 36 37 38 39 17 18 19 40 41 42 22 23 24 25 26 27 44 28 45 29 46 29 47 48 1.8906 1.8916 1.2743 1.4124 1.4735 1.4732 1.4082 1.3887 1.0212 1.3239 1.4031 1.3203 1.4365 1.3709 1.0153 1.0255 1.4296 1.4334 1.5408 1.1041 1.1044 1.5408 1.1043 1.104 1.4043 1.0938 1.4013 1.0941 1.0993 1.1002 1.1002 1.0993 1.4231 1.4239 1.4633 1.097 1.0949 1.1021 1.4886 1.4164 1.4753 1.4208 1.4219 1.4082 1.0943 1.4118 1.0982 1.4159 1.0953 1.4136 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 9 9 10 20 20 23 19 20 23 23 49 4 4 12 4 4 4 14 14 30 4 4 4 15 15 32 9 9 17 9 9 18 1 1 1 10 10 36 2 2 2 11 11 38 17 17 18 12 12 16 13 13 16 6 6 16 5 5 7 6 6 23 20 20 25 5 5 8 3 3 7 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 11 11 23 43 43 21 24 49 50 50 12 13 13 14 30 31 30 31 31 15 32 33 32 33 33 17 34 34 18 35 35 10 36 37 36 37 37 11 38 39 38 39 39 18 19 19 16 40 40 16 41 41 16 42 42 7 22 22 23 24 24 25 26 26 8 21 21 7 21 21 27 44 44 28 45 45 29 46 46 29 47 47 28 48 48 121.442 121.4594 117.0954 120.5476 119.3416 119.988 123.3225 121.4029 124.5674 113.0815 122.141 121.3614 121.1707 117.4679 111.0056 110.9151 109.1913 109.9758 109.0118 106.6217 110.8565 109.2285 110.978 109.0701 110.0201 106.5734 120.7986 120.8031 118.3976 121.0339 120.5468 118.4187 109.1518 106.0187 105.8775 112.5885 112.2792 110.4995 109.3077 105.8424 105.9549 112.3172 112.5005 110.4938 117.2031 119.431 123.3659 121.8505 119.1488 119.0 121.6443 120.0256 118.3293 121.732 120.6548 117.6131 122.1471 117.2521 120.5994 113.5825 127.5519 118.8608 117.9343 123.1027 118.9616 119.8768 119.7183 120.3982 119.3671 123.3656 117.2664 120.4478 117.6424 121.9088 120.467 121.4474 118.0348 120.3131 119.6883 119.9985 120.1554 119.7733 120.0678 119.647 120.2714 120.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 23 23 43 43 20 20 43 43 21 21 19 19 24 24 20 20 49 49 50 50 4 4 13 13 4 4 12 12 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 9 9 34 34 9 9 35 35 18 18 19 19 17 17 19 19 17 17 18 18 5 5 7 7 6 6 24 24 6 6 23 23 20 20 26 26 20 20 25 25 22 22 44 44 22 22 45 45 25 25 46 46 26 26 47 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 23 23 23 23 19 19 21 21 20 20 24 24 23 23 23 23 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 12 13 12 13 14 30 31 14 30 31 15 32 33 15 32 33 7 22 7 22 8 21 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179.9073 -1.0403 -0.8391 178.2133 1.228 -178.4221 -177.9092 2.4407 179.5212 -0.8381 -0.8959 178.7449 -179.5386 3.107 0.9013 -176.4532 0.1969 -179.8015 -179.4282 0.5734 -0.2072 -179.5258 177.2359 -2.0827 0.5089 -179.9733 -179.4927 0.0251 -0.5028 179.9785 178.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 409.1635999999997 AuxInfo=1/0/N:29,27,28,25,26,17,18,12,13,14,15,10,11,19,16,22,9,21,23,20,24,1,2,8,6,5,7,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,27.2,29.1/rA:50ClClO1NNN2N2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s9;s9;s1s10;s2s11;;s12s16;s13s16;s6s16;s5s7;s6;s20;s5s8s21;s3s7s21;s22;s22;s25;s26;s27s28;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s5;s25;s26;s27;s28;s29;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.112571 0.000000 10.470406 10.978488 0.000000 4.022564 4.059856 8.354233 0.000000 13.190984 11.603388 4.051931 10.112612 0.000000 9.528047 8.510793 2.985927 6.489960 3.682663 0.000000 12.584835 12.236234 2.288563 10.091852 2.394243 3.816131 0.000000 11.922840 9.578569 4.855732 8.467964 2.388941 2.800282 4.214731 0.000000 4.884158 4.773527 6.955130 1.420555 8.743098 5.095534 8.672405 7.206067 0.000000 2.691508 4.783827 9.001621 1.488046 11.188697 7.515986 10.917757 9.712979 2.509813 0.000000 4.949529 2.691274 9.344990 1.482594 10.618985 7.148793 10.892667 8.751400 2.503804 2.499392 0.000000 4.730411 6.053750 6.115770 2.463663 8.505356 4.833765 8.056945 7.314436 1.414726 2.891005 3.795181 0.000000 6.247292 4.662076 6.609306 2.459055 7.772133 4.269072 8.035231 6.023871 1.414530 3.805009 2.890284 2.436171 0.000000 1.791139 5.943945 9.405539 2.440369 11.780038 8.116084 11.394678 10.358163 3.335862 1.532694 3.474539 3.469525 4.615677 0.000000 5.757545 1.787560 9.567430 2.511544 10.688305 7.342650 11.027194 8.849586 3.173877 3.221846 1.533124 4.351178 3.377844 4.547994 0.000000 7.135084 6.936732 4.209252 4.246735 6.081249 2.401756 5.845735 4.939017 2.828427 5.153917 5.146934 2.436036 2.435111 5.748490 5.501492 0.000000 5.976334 7.003151 4.725293 3.731719 7.271317 3.659809 6.686632 6.314810 2.432170 4.280927 4.930306 1.391090 2.797375 4.777280 5.369054 1.406862 0.000000 7.228555 5.852320 5.344163 3.729316 6.404693 2.879293 6.660324 4.773459 2.432763 4.940405 4.278814 2.798130 1.391555 5.659096 4.622455 1.405550 2.418402 0.000000 8.426577 8.243553 2.821503 5.720161 4.796671 1.301017 4.375129 4.091593 4.302160 6.582982 6.594625 3.768750 3.799745 7.114568 6.875864 1.474280 2.479926 2.526325 0.000000 13.453775 12.505709 3.475937 10.688102 1.434303 4.214883 1.298374 3.706366 9.280386 11.633807 11.351089 8.830316 8.475550 12.163084 11.443148 6.491264 7.503278 7.085177 5.068124 0.000000 10.796732 9.856349 2.393270 7.892329 2.426991 1.416689 2.479038 2.476252 6.489668 8.877069 8.564303 6.123913 5.684591 9.437387 8.723020 3.729126 4.856960 4.293927 2.378443 2.801175 0.000000 14.913067 13.899198 4.735641 12.170656 2.458234 5.692139 2.447201 4.840907 10.763527 13.113912 12.815938 10.304341 9.943850 13.639102 12.878776 7.974749 8.968521 8.554675 6.546931 1.484697 4.281736 0.000000 11.887490 10.249556 3.620388 8.721775 1.413058 2.372789 2.816575 1.407653 7.365085 9.830430 9.211949 7.201845 6.365806 10.436773 9.315317 4.766656 6.025143 5.003912 3.587505 2.453435 1.392540 3.766831 0.000000 11.151938 10.955122 1.211149 8.664324 2.842945 2.559802 1.446710 3.810557 7.245379 9.474835 9.506172 6.611545 6.666418 9.951320 9.682893 4.418878 5.242226 5.310472 2.945733 2.408329 1.477719 3.794566 2.490818 0.000000 15.527199 14.606508 5.199056 12.905109 3.564277 6.521786 3.058095 5.920830 11.490608 13.762266 13.584790 10.946685 10.748280 14.349073 13.542714 8.702345 9.597490 9.371983 7.268176 2.488983 5.140049 1.402639 4.790670 4.442305 0.000000 15.759182 14.622401 5.777770 12.943308 3.035239 6.483051 3.548463 5.205189 11.557505 13.959469 13.538227 11.176483 10.662789 14.414717 13.683365 8.807898 9.864560 9.282489 7.414664 2.507055 5.109115 1.403522 4.380550 4.801942 2.436128 0.000000 16.910978 15.937454 6.533563 14.297475 4.737799 7.892059 4.398100 7.085770 12.883596 15.160078 14.962255 12.341869 12.123374 15.738452 14.908353 10.094172 10.989476 10.745053 8.657363 3.772706 6.500886 2.419651 6.052686 5.811207 1.397970 2.803854 0.000000 17.121556 15.951216 6.998976 14.330468 4.354808 7.858951 4.748950 6.501857 12.941670 15.337071 14.919042 12.543689 12.046796 15.796426 15.034713 10.183471 11.220843 10.666229 8.778661 3.783310 6.475257 2.419045 5.734121 6.087670 2.803363 1.396509 2.425138 0.000000 17.662860 16.567466 7.324908 14.959627 5.056129 8.478159 5.092685 7.334787 13.552842 15.896548 15.583318 13.078568 12.717815 16.416049 15.605069 10.763537 11.732049 11.331137 9.330023 4.275983 7.071085 2.791382 6.448574 6.513173 2.423218 2.423681 1.398169 1.399940 0.000000 2.862475 5.369083 8.486681 2.168970 10.930845 7.273260 10.480346 9.641278 2.653189 1.115887 3.299844 2.560834 4.014158 2.187267 3.672639 4.906959 3.867373 4.944568 6.253034 11.269967 8.578521 12.734576 9.618436 9.047366 13.287655 13.662583 14.682621 15.019788 15.493597 0.000000 2.865366 4.322461 9.974731 2.155991 12.039902 8.395950 11.851900 10.487054 3.366208 1.113528 2.530268 3.904790 4.515819 2.181141 2.966813 6.081703 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10.873217 8.681761 3.796828 6.529874 2.455557 6.178665 5.680322 1.408218 2.823219 0.000000 17.368381 16.103775 7.231858 14.461701 4.333345 7.898031 4.892509 6.493949 13.084429 15.514577 15.013285 12.716962 12.121526 15.901276 15.203182 10.295929 11.398795 10.738926 8.925514 3.844120 6.552101 2.459799 5.717954 6.211714 2.825940 1.411758 2.446043 0.000000 17.804286 16.984692 7.368531 15.104668 5.159004 8.530127 5.103332 7.469324 13.705157 16.068976 15.763668 13.206646 12.845323 16.435548 15.969572 10.852841 11.844240 11.446667 9.427029 4.330493 7.136685 2.842867 6.523265 6.520127 2.449587 2.448764 1.415873 1.413620 0.000000 2.946012 5.723491 8.700507 2.133519 11.092973 7.458718 10.719519 9.652786 2.706628 1.104112 3.370024 2.653616 4.092420 2.180704 3.946537 5.043734 3.981958 5.049931 6.384677 11.485374 8.749535 12.960170 9.784652 9.285679 13.526744 13.923633 14.931226 15.294821 15.767990 0.000000 2.959129 4.594336 10.146963 2.112064 12.150174 8.536597 12.037512 10.462843 3.381396 1.104385 2.570940 3.954949 4.557547 2.168497 3.141224 6.173911 5.348654 5.804918 7.608025 12.690910 9.898521 14.178407 10.792015 10.606260 14.858061 15.038186 16.265839 16.433929 17.013603 1.770970 0.000000 4.583092 2.975539 10.422513 2.112184 11.721775 8.277849 12.017692 9.758885 3.383802 2.573341 1.104299 4.560072 3.955276 3.150160 2.169163 6.175650 5.807862 5.347715 7.624526 12.469301 9.678875 13.943979 10.334896 10.635095 14.810144 14.617690 16.201287 16.029383 16.778452 3.593857 2.319580 0.000000 5.723703 2.939858 9.293484 2.133949 10.180586 6.882864 10.676506 8.134116 2.711680 3.372666 1.104032 4.095353 2.656054 3.959224 2.181185 5.046104 5.051851 3.982196 6.419672 11.015198 8.269465 12.468920 8.798533 9.345810 13.417652 13.057263 14.789106 14.466952 15.282719 4.230453 3.593049 1.770279 0.000000 3.985314 6.799745 6.779780 2.737825 9.448417 5.838791 8.869407 8.261188 2.200406 2.589498 4.205854 1.093809 3.452126 2.932029 4.989491 3.445493 2.151641 3.909377 4.644060 9.714354 7.044464 11.173501 8.197510 7.440151 11.684216 12.191141 13.084245 13.541832 13.957746 2.072488 3.630228 4.729572 4.654463 0.000000 6.802713 3.950390 7.592477 2.733523 8.221596 4.987366 8.812836 6.167427 2.201368 4.201809 2.580651 3.450239 1.094146 4.996311 2.919223 3.442683 3.904357 2.149436 4.689527 9.089430 6.363272 10.537546 6.836505 7.517765 11.504801 11.123669 12.868318 12.532779 13.346454 4.647683 4.720815 3.621694 2.065620 4.378002 0.000000 2.435066 6.667381 8.601538 2.799658 11.046270 7.467478 10.605475 9.690209 3.134324 2.209885 3.898497 2.954676 4.385165 1.099260 5.181823 5.134091 4.098571 5.215006 6.394485 11.391151 8.713201 12.844584 9.767261 9.200029 13.436626 13.767073 14.826544 15.129842 15.628316 2.559518 3.103658 3.885283 4.277272 2.430082 4.971058 0.000000 2.433666 5.715215 10.109302 2.799627 12.155396 8.590295 11.984875 10.542209 3.764502 2.206772 3.237955 4.198672 4.856909 1.100198 4.590223 6.291245 5.476921 5.989620 7.661784 12.654602 9.913747 14.122295 10.823186 10.579337 14.824998 14.943455 16.219125 16.330926 16.934384 3.109134 2.519946 2.741345 3.667574 3.875486 5.068842 1.807172 0.000000 5.691048 2.434054 10.406882 2.805918 11.612212 8.264793 11.953870 9.654123 3.764965 3.235304 2.207183 4.853318 4.196152 4.588714 1.100150 6.279094 5.980953 5.466745 7.660901 12.376316 9.631456 13.835280 10.247053 10.592761 14.659454 14.538895 16.039521 15.933111 16.641860 3.662963 2.732666 2.514407 3.108959 5.073703 3.871826 5.309978 4.696142 0.000000 6.639006 2.435076 9.194077 2.786421 9.981853 6.789139 10.525682 7.941226 3.110002 3.876946 2.208772 4.350702 2.931764 5.170099 1.099260 5.091924 5.172533 4.064384 6.381884 10.833958 8.136273 12.272370 8.622406 9.217449 13.172656 12.899129 14.534018 14.290446 15.058822 4.245235 3.863491 3.103644 2.566192 4.943416 2.421558 5.585875 5.301503 1.807071 0.000000 6.298678 8.325145 4.347325 4.637921 7.396031 4.013685 6.518430 6.659659 3.451287 4.956630 5.951093 2.162474 3.907605 5.238724 6.583877 2.177713 1.097022 3.427126 2.692456 7.466715 4.974303 8.887756 6.279225 5.113406 9.301090 9.993236 10.691213 11.301260 11.621667 4.444445 5.991774 6.710721 6.082092 2.458858 5.001375 4.481742 6.059944 6.864267 6.174180 0.000000 8.354458 6.260401 5.508494 4.643781 5.755506 2.632272 6.430523 3.793188 3.458606 5.957750 4.959854 3.910949 2.167452 6.608039 5.226552 2.169326 3.420472 1.094904 2.760366 6.631173 3.951640 8.071303 4.368832 5.213309 9.066305 8.662235 10.417851 10.072257 10.876728 6.081593 6.711818 5.998197 4.453878 5.004168 2.469917 6.219140 6.877282 6.057337 4.462547 4.329561 0.000000 8.621047 9.381152 2.147566 6.325661 5.046813 2.110679 4.132332 4.717766 4.937539 7.013574 7.373647 4.089127 4.668774 7.365408 7.850273 2.202393 2.686256 3.506062 1.102053 5.050101 2.666024 6.475102 4.052376 2.709526 6.947703 7.580839 8.349136 8.885801 9.229086 6.626113 8.018722 8.289881 7.227338 4.738890 5.619758 6.590338 8.034783 8.329366 7.190861 2.416664 3.847583 0.000000 14.087443 12.204273 5.107780 10.825274 1.021246 4.452239 3.292506 2.601001 9.496000 11.987750 11.250715 9.348278 8.408101 12.497513 11.370733 6.877626 8.151572 7.066315 5.683653 2.106010 3.350962 2.628074 2.094994 3.836193 4.007866 2.569376 4.973853 3.913883 4.941883 11.861615 12.838756 12.285622 10.689533 10.288585 8.722190 11.844021 12.869660 12.138118 10.450405 8.317146 6.291617 6.005732 0.000000 14.885638 14.987584 4.285126 12.563183 4.025192 6.258249 2.464040 6.275209 11.153023 13.343428 13.435985 10.426908 10.539262 13.688980 13.707318 8.272748 9.027058 9.160054 6.812354 2.648626 4.912302 2.158478 4.973595 3.798062 1.094300 3.427550 2.193087 3.919765 3.453186 12.913358 14.319851 14.425335 13.117869 11.044947 11.238791 12.855375 14.315536 14.255534 12.849619 8.621221 8.855438 6.345953 4.516469 0.000000 15.807691 14.120339 6.314997 12.689362 2.655875 6.248987 4.110288 4.504626 11.348717 13.829897 13.129473 11.136746 10.286362 14.238709 13.319318 8.675533 9.894542 8.937207 7.410029 2.825548 5.028573 2.203919 3.947049 5.117483 3.456295 1.098193 3.920129 2.157886 3.429260 13.706985 14.716506 14.139685 12.523384 12.040258 10.607002 13.519842 14.592555 14.107307 12.421441 9.960850 8.179326 7.584448 2.012509 4.347509 0.000000 17.394861 17.358439 6.801163 15.068340 5.873096 8.668331 4.890603 8.251687 13.656932 15.869328 15.903058 12.953394 12.991433 16.202637 16.145486 10.772241 11.553836 11.600265 9.310532 4.663120 7.283943 3.445191 7.074727 6.286505 2.170373 3.918481 1.095271 3.439461 2.180599 15.441436 16.843410 16.900677 15.545211 13.571059 13.640901 15.355033 16.812999 16.712464 15.260593 11.141488 11.215144 8.871372 6.005259 2.529216 5.015259 0.000000 18.142252 16.559666 8.195390 15.121794 4.990941 8.614048 5.860732 6.950918 13.766112 16.229236 15.591905 13.482292 12.735315 16.621101 15.762088 11.035921 12.195996 11.374220 9.709723 4.730333 7.317872 3.449828 6.348197 7.122193 3.921278 2.174595 3.440366 1.095420 2.179437 16.059893 17.129354 16.604881 14.994801 14.344547 13.072527 15.868816 17.001036 16.530348 14.846086 12.162420 10.637969 9.751953 4.395837 5.014994 2.472184 4.347126 0.000000 18.879172 18.054343 8.409626 16.200053 6.231026 9.625416 6.172427 8.514460 14.800325 17.161007 16.856183 14.294496 13.938717 17.521233 17.054201 11.946503 12.928447 12.540506 10.518291 5.425834 8.232089 3.938314 7.602983 7.596586 3.442305 3.441185 2.183673 2.179591 1.095449 16.853058 18.106710 17.871382 16.369652 15.036565 14.432275 16.706587 18.020804 17.726135 16.137477 12.688055 11.962377 10.303293 5.956699 4.363399 4.328189 2.515698 2.511526 0.000000 12.762810 10.007862 5.750399 9.147595 2.665918 3.682123 4.817694 1.015265 7.940568 10.452121 9.331229 8.128657 6.669078 11.038498 9.386872 5.763646 7.173316 5.482358 4.993128 4.066008 3.364945 5.016820 2.118854 4.603960 6.360099 4.988497 7.423952 6.293813 7.401377 10.490674 11.205082 10.355444 8.680620 9.174041 6.751792 10.522282 11.278930 10.242168 8.483967 7.651649 4.505779 5.731202 2.474266 6.682307 4.212659 8.433557 6.600889 8.396444 0.000000 10.993285 8.634815 4.865286 7.414701 3.269003 2.183620 4.708116 1.025475 6.175379 8.690087 7.699401 6.345608 4.944109 9.287518 7.824944 4.007250 5.426039 3.710751 3.402195 4.436337 2.505166 5.728602 2.008301 3.971357 6.911981 6.090447 8.159736 7.481098 8.413260 8.711390 9.467077 8.735627 7.115048 7.396094 5.142142 8.778680 9.572742 8.652703 6.945778 5.978180 2.779508 4.292821 3.605586 6.958663 5.509218 9.071455 7.963403 9.472232 1.786094 0.000000 0.3130632 0.0360878 0.0326922 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= 303 306 306 306 306 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 126923 LenC2= 16835 LenP2D= 50687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.11D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 301 301 301 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2079.77890312906 -2079.15603636426 0.622866764805 -2079.71887332681 -0.562836962557 -2080.17019784103 -0.451324514215 -2080.20559773687 -0.035399895838 -2080.22461651824 -0.019018781375 -2080.22855995787 -0.003943439632 -2080.22925344150 -0.000693483627 -2080.22934734684 -0.000093905335 -2080.22935535157 -0.000008004732 -2080.22939065150 -0.000035299935 -2080.22939959612 -0.000008944616 -2080.22939212886 0.000007467261 -2080.22940397454 -0.000011845679 -2080.22940435236 -0.000000377824 -2080.22940436760 -0.000000015241 -2080.22940436803 -0.000000000422 -2080.22940436816 -0.000000000135 -2080.22940436816 0.000000000002 -2080.22940437 19 2.072910636271e+03 -1.020700763750e+04 3.394039505882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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. -9.17853748e-01 -1.44683422e+00 2.27928500e+00 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 17 17 8 7 7 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 1 1 0.023842255 0.010019002 -0.028512965 0.013835329 -0.022843524 0.027054945 0.040640597 0.031104011 -0.063494741 0.005318676 -0.017074897 -0.008082380 0.012741013 0.011320838 -0.013627466 -0.023958202 -0.002247968 0.012450145 -0.000521198 0.004256298 -0.011882639 0.004803499 0.000415109 -0.016552753 0.018051531 0.004907301 0.002718256 -0.006180831 -0.000146550 0.004178390 -0.002566355 0.016101433 0.006946983 0.003819875 0.001759447 -0.004083240 -0.002596181 -0.001769239 0.004580564 -0.016518697 0.000196521 0.021281054 -0.014711755 0.010762826 -0.025541356 -0.019277345 0.002902753 -0.004831646 -0.000949578 0.002515907 -0.006363782 -0.000478656 -0.005373580 0.009399999 0.027154375 0.006547733 -0.012185832 0.005421732 -0.013438077 0.024240074 0.015528831 0.001226257 -0.004074620 0.012888893 0.000954414 -0.002448260 -0.018396902 -0.005551827 0.020909516 -0.044974748 -0.030376716 0.058538841 0.002525211 -0.002753879 -0.008639391 0.003194227 0.000045092 0.006926308 -0.002984196 -0.005040617 -0.009176199 -0.007215961 0.004197276 0.007718361 -0.011809780 0.000034321 0.001499494 0.002683225 0.001713163 0.005794648 -0.003961602 0.004113621 0.002872546 -0.005456656 -0.002995056 -0.002461289 0.005905684 -0.003529759 -0.006294213 0.001613680 0.002210885 -0.002336667 0.000372406 -0.001656366 0.003078829 0.001825677 -0.004337291 -0.000106719 -0.001371739 -0.003301266 -0.002109846 0.000051507 0.002373658 0.001848361 0.003533671 0.003102365 0.001458408 -0.002027636 0.000997402 -0.002105825 -0.002538307 -0.000047023 -0.000193156 -0.003912845 -0.003683987 0.005662776 -0.002160166 -0.000069707 0.001411733 0.001898751 0.000112119 -0.000160996 0.002543659 0.002457832 0.003196737 -0.001843919 -0.001785124 -0.002602907 -0.002260290 0.001939274 0.002814539 -0.003818802 -0.000087550 0.000011906 -0.009156889 -0.006221762 0.006980919 0.001454931 0.006044910 -0.005705445 0.063494741 0.012983704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2080.25895504073 -2080.25897088339 -0.000015842654 -2080.25897089914 -0.000000015754 -2080.25897095332 -0.000000054179 -2080.25897098051 -0.000000027195 -2080.25897098498 -0.000000004464 -2080.25897098503 -0.000000000055 -2080.25897098519 -0.000000000156 -2080.25897099 8 2.071991764656e+03 -1.015177757163e+04 3.366923784353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -100.697542 -100.695931 -18.713232 -14.076753 -14.048314 -14.036502 -13.993520 -13.990215 -10.013476 -9.999729 -9.981418 -9.968536 -9.967216 -9.963283 -9.963176 -9.962248 -9.937547 -9.933087 -9.930934 -9.924522 -9.923128 -9.922629 -9.918898 -9.914885 -9.911559 -9.910303 -9.909742 -9.909090 -9.907178 -9.176138 -9.174529 -7.001830 -7.000246 -6.988360 -6.988098 -6.986738 -6.986469 -0.948877 -0.914635 -0.894099 -0.871759 -0.835665 -0.814398 -0.792625 -0.785231 -0.784029 -0.770815 -0.723778 -0.706048 -0.705552 -0.691004 -0.683370 -0.679207 -0.648938 -0.623393 -0.598564 -0.593323 -0.589775 -0.561512 -0.557950 -0.556462 -0.553794 -0.536507 -0.517390 -0.505863 -0.497248 -0.479474 -0.472564 -0.465934 -0.453035 -0.440344 -0.437516 -0.433840 -0.425793 -0.420730 -0.417665 -0.415322 -0.409858 -0.394503 -0.391764 -0.387372 -0.385479 -0.385096 -0.376803 -0.368907 -0.359663 -0.355516 -0.353115 -0.346968 -0.341072 -0.337345 -0.335563 -0.327019 -0.324652 -0.320722 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5.901130 5.914870 5.916753 8.650415 8.665796 22.265089 22.319806 22.395420 22.468565 22.479554 22.494547 22.539954 22.544513 22.560228 22.568943 22.572207 22.588766 22.606857 22.607947 22.666363 22.670795 22.677317 22.705854 22.750240 22.762975 22.794730 31.435655 31.488767 31.533146 31.566200 31.577442 41.600598 217.523915 217.541390 137.017152 137.017149 29.117382 22.043983 22.047132 22.045785 22.045831 22.044328 15.956130 15.955726 15.956673 15.957655 15.957664 15.957257 15.958034 15.958036 15.953816 15.954403 15.954864 15.955756 15.953946 15.956150 15.955610 15.954210 15.954183 15.954279 15.954118 15.953989 15.953743 21.398427 21.398427 20.479936 20.479905 20.497443 20.497796 20.497453 20.497824 1.883650 2.471950 1.790509 1.917941 2.041414 2.117439 1.526648 2.194289 1.893715 2.153865 1.677112 1.734715 2.048466 1.615839 1.797142 1.712696 1.948518 1.775255 1.754584 1.660335 1.694967 1.556715 1.514021 1.476221 1.566268 1.511777 1.489583 1.311790 1.222013 1.501546 1.398186 1.360942 1.548543 1.163957 1.139803 1.424815 1.439934 1.209187 1.310480 1.531415 1.412313 1.387508 1.361293 1.201878 1.431871 1.349314 1.311259 1.868565 1.587491 1.113453 1.305014 1.288823 1.296604 1.944622 1.316616 1.475470 1.268298 1.873366 1.390095 1.427345 1.390382 2.032576 2.323405 2.287804 2.290156 1.809919 1.480817 1.145504 1.143428 1.856638 1.672733 2.106170 1.630810 2.248724 1.685179 1.626238 1.683756 1.398714 2.073685 1.793063 2.085296 2.417037 1.752306 1.392301 1.669842 1.482645 1.156619 1.105136 1.413626 1.666119 1.647173 1.183823 1.291600 1.282290 1.655741 1.647751 1.707113 1.427727 1.784706 1.195514 1.366162 1.350780 1.531069 1.365859 1.550193 1.272844 1.536421 1.657537 1.579792 1.417432 1.446560 1.648709 1.597323 1.629759 1.463538 1.340340 1.360032 1.365698 1.594404 1.510332 1.498846 1.292590 1.331149 1.251388 1.332048 1.392994 1.592605 1.526707 1.498999 1.418765 1.382123 1.530512 1.557107 1.606336 2.074598 1.647604 1.491202 1.418965 1.598880 1.790599 1.742223 1.616320 1.463953 1.484620 1.763914 1.775042 1.489944 1.610855 2.085646 1.977165 1.640096 2.021488 2.088150 1.733753 1.722144 2.031980 2.212092 1.827927 1.866788 1.903693 2.238136 1.909120 1.878321 2.059217 2.004438 2.021647 2.031657 1.948215 2.250567 2.043720 2.000113 2.101866 2.295792 2.136831 1.775928 2.134948 2.000888 1.849368 2.146645 2.164421 1.908663 2.325500 2.460816 1.881443 1.862740 2.292303 2.666943 2.760568 2.261828 2.275967 2.546353 2.457685 2.015596 3.029141 2.899234 2.927477 2.652334 2.230435 3.049028 2.370380 2.217495 2.374321 2.103021 2.810560 2.661846 2.640684 3.080560 3.141846 2.580231 2.920944 2.486339 2.498920 2.437828 2.883005 2.312181 2.728370 2.282345 2.647239 2.571889 2.627551 2.797847 2.840544 2.912983 2.749804 2.767895 2.892521 2.914948 3.008919 2.925447 2.857497 2.753360 2.908054 3.097673 2.924703 2.923296 3.089135 2.918355 2.838773 2.850433 2.973534 3.032688 2.691293 2.806888 2.851810 2.947147 2.790609 2.662757 2.812481 2.703272 2.764993 2.738287 2.722510 2.683603 2.721557 2.872774 2.875238 2.770009 2.979036 2.762219 2.772692 2.753436 2.882974 2.893805 2.849920 3.505805 2.968375 2.909087 3.225603 3.028707 3.328980 3.912512 4.127997 4.046821 5.135375 16.529791 16.522828 16.521419 16.527599 16.559475 16.562123 34.760870 34.768730 57.411104 57.410161 57.411448 57.408873 57.407366 57.411040 57.405833 57.412206 57.402315 57.378112 57.407001 57.401020 57.386845 57.396735 57.395922 57.393616 57.389281 57.393388 57.401284 57.380871 57.381938 80.072977 80.072797 80.070189 80.069452 80.067567 105.842399 561.709798 561.728797 2.071991764656D+03 PT13486.300S Tue Mar 6 00:38:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O N N 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 H H -0.014026 -0.005262 -0.211498 -0.170031 -0.436577 -0.103943 0.028274 -0.621707 0.466437 -0.380202 -0.414409 -0.382111 -0.364368 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228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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H H H H H H H H H H H H H H H H -0.055498 -0.058664 -0.272711 -0.168380 -0.424959 -0.137423 -0.011445 -0.645798 0.449993 -0.389383 -0.391960 -0.374107 -0.352911 -0.583965 -0.584226 0.465406 -0.403738 -0.416627 -0.411110 0.088448 -0.058151 0.310263 0.281162 0.002470 -0.339542 -0.349476 -0.224528 -0.245088 -0.229083 0.252412 0.248073 0.249003 0.250769 0.232249 0.228829 0.294828 0.267691 0.269204 0.294420 0.237882 0.241129 0.294281 0.312049 0.294980 0.192409 0.235178 0.229160 0.234497 0.306592 0.365396 0.00000 -9.82885353e-01 -1.12547849e+00 2.71738869e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4982 -2.8607 6.9069 7.8823 -151.8535 -195.2670 -183.1381 8.6464 -22.9518 5.7128 24.8994 -18.5141 -6.3852 8.6464 -22.9518 5.7128 -883.4689 -94.8486 47.9541 -139.0611 -65.3463 80.5056 -243.2537 -45.3890 3.1314 76.8971 -34255.4636 -1623.8878 -2670.3055 -177.6140 46.4278 142.7001 869.4134 -237.7784 830.1191 -6926.7344 -6739.9809 -788.2140 783.6985 -37.4218 147.0215 0 -2080.258971 9.706E-9 1.377E-5 18.5120756,-13.7648164,-4.7472592,6.4284093,-17.0641104,4.2473481 C01 [X(C21H21Cl2N5O1)] -0.9828854 -1.1254785 2.7173887 @ -0.000000771 -0.000008159 -0.000002728 0.000000251 0.000005963 0.000005565 0.000018642 0.000008055 -0.000028387 -0.000019345 0.000008330 0.000010704 0.000028890 -0.000016992 0.000005209 -0.000028008 -0.000007709 0.000013830 0.000021247 0.000004027 -0.000059279 -0.000025160 -0.000013543 0.000027141 0.000012556 0.000003912 0.000000787 0.000000239 -0.000004514 -0.000005263 0.000006832 -0.000027465 -0.000009068 -0.000003314 -0.000002486 -0.000003403 -0.000007614 0.000000212 0.000001495 -0.000008180 0.000007564 0.000005465 -0.000003846 0.000004806 -0.000013138 -0.000008141 -0.000003407 0.000010483 0.000009467 0.000000099 0.000003584 0.000004456 0.000002047 -0.000007425 0.000021531 0.000006656 -0.000020737 -0.000044597 -0.000003957 0.000042194 0.000016833 0.000020812 -0.000048988 0.000002398 0.000002534 -0.000011070 -0.000014922 0.000000640 0.000021374 -0.000004835 -0.000015472 0.000071875 0.000017950 0.000000909 0.000003633 -0.000017074 -0.000008202 0.000003915 -0.000007726 0.000000291 0.000008550 0.000008200 0.000004177 -0.000000428 0.000006742 0.000002490 -0.000005529 0.000001943 -0.000004825 -0.000004615 0.000003795 -0.000001932 -0.000001697 0.000001662 0.000006707 0.000002556 -0.000001298 0.000004992 0.000005788 -0.000003033 -0.000004503 0.000001595 -0.000001657 -0.000000896 -0.000005320 0.000003210 -0.000000164 -0.000002482 0.000001630 -0.000002627 -0.000000791 0.000001060 -0.000000852 0.000008383 -0.000001845 0.000001439 0.000007100 0.000001002 -0.000004450 0.000000553 0.000003164 -0.000001292 0.000000660 -0.000008161 -0.000002345 -0.000002616 -0.000006095 0.000008748 -0.000004621 -0.000003627 0.000000311 0.000002077 -0.000001297 0.000012842 -0.000003580 -0.000000744 -0.000001933 0.000002677 0.000000749 0.000002278 -0.000003588 0.000002843 -0.000000100 -0.000002418 0.000001863 0.000007489 -0.000005037 0.000022138 0.000009495 -0.000014982 409.1635999999997 AuxInfo=1/0/N:29,27,28,25,26,17,18,12,13,14,15,10,11,19,16,22,9,21,23,20,24,1,2,8,6,5,7,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,27.2,29.1/rA:50ClClO1NNN2N2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s9;s9;s1s10;s2s11;;s12s16;s13s16;s6s16;s5s7;s6;s20;s5s8s21;s3s7s21;s22;s22;s25;s26;s27s28;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s5;s25;s26;s27;s28;s29;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264767 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H21Cl2N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.1635999999997 0 1 AuxInfo=1/0/N:29,27,28,25,26,17,18,12,13,14,15,10,11,19,16,22,9,21,23,20,24,1,2,8,6,5,7,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,27.2,29.1/rA:50ClClO1NNN2N2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s9;s9;s1s10;s2s11;;s12s16;s13s16;s6s16;s5s7;s6;s20;s5s8s21;s3s7s21;s22;s22;s25;s26;s27s28;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s5;s25;s26;s27;s28;s29;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27471.inp" -scrdir="/scratch/" chk=000264767-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 000264767 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 35 35 16 14 14 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 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 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 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 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| 0.000133 0.000035 0.089030 0.024350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.731348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2632.6030677236 348 804 348 112 112 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 50 50 50 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 0 0 409.1635999999997 AuxInfo=1/0/N:29,27,28,25,26,17,18,12,13,14,15,10,11,19,16,22,9,21,23,20,24,1,2,8,6,5,7,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,27.2,29.1/rA:50ClClO1NNN2N2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s9;s9;s1s10;s2s11;;s12s16;s13s16;s6s16;s5s7;s6;s20;s5s8s21;s3s7s21;s22;s22;s25;s26;s27s28;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s5;s25;s26;s27;s28;s29;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.365592 0.000000 10.600678 11.393171 0.000000 4.150560 4.151620 8.472522 0.000000 13.275717 11.839934 4.091223 10.162823 0.000000 9.653785 8.810094 3.031697 6.581274 3.649351 0.000000 12.724178 12.612926 2.341494 10.206527 2.388420 3.826017 0.000000 11.923340 9.623532 4.834295 8.416157 2.388394 2.673476 4.187908 0.000000 4.970149 4.956835 7.080757 1.412372 8.800551 5.192543 8.794299 7.152837 0.000000 2.803494 5.008354 9.138362 1.473520 11.262862 7.624791 11.062230 9.668154 2.517393 0.000000 5.000699 2.807017 9.493934 1.473190 10.693239 7.266352 11.031655 8.724059 2.517316 2.513763 0.000000 4.822128 6.327875 6.213758 2.477962 8.545592 4.903352 8.162545 7.235658 1.429623 2.926076 3.832968 0.000000 6.344589 4.792863 6.715772 2.478945 7.801412 4.343361 8.125065 5.952800 1.433406 3.834982 2.923802 2.447223 0.000000 1.890556 6.009151 9.435049 2.484553 11.736261 8.117884 11.412740 10.240854 3.295102 1.540797 3.380196 3.443324 4.583310 0.000000 5.990493 1.891581 9.920424 2.482039 10.878801 7.587284 11.354063 8.837240 3.284975 3.373179 1.540769 4.568046 3.429601 4.594774 0.000000 7.244060 7.204204 4.280589 4.299729 6.083296 2.435474 5.907278 4.827431 2.887364 5.224077 5.219891 2.471141 2.466724 5.735791 5.711608 0.000000 6.066911 7.296113 4.810037 3.759639 7.299616 3.710538 6.779094 6.222041 2.464107 4.330000 4.981125 1.404311 2.810597 4.753339 5.604764 1.423107 0.000000 7.325217 6.023898 5.443357 3.760059 6.423574 2.943382 6.738594 4.686028 2.467648 4.984560 4.324873 2.816062 1.401279 5.626151 4.731262 1.423908 2.430111 0.000000 8.517972 8.512292 2.904303 5.762336 4.810777 1.323884 4.446874 3.989460 4.350011 6.643493 6.658290 3.794765 3.823178 7.088273 7.086980 1.463266 2.492557 2.541752 0.000000 13.575447 12.813197 3.544502 10.774239 1.408176 4.203705 1.320263 3.679106 9.374925 11.751835 11.457202 8.914008 8.534451 12.155292 11.707879 6.529873 7.576318 7.133462 5.120966 0.000000 10.898771 10.155651 2.422386 7.968222 2.425815 1.403074 2.486274 2.418783 6.571045 8.969774 8.669112 6.176998 5.745865 9.420064 8.965397 3.747738 4.892877 4.345287 2.400444 2.806690 0.000000 15.029397 14.226208 4.782222 12.262008 2.473605 5.687872 2.441305 4.860509 10.863302 13.237726 12.930568 10.391187 10.009715 13.626021 13.162363 8.016992 9.043499 8.609731 6.601687 1.488623 4.293989 0.000000 11.995202 10.486595 3.672593 8.791160 1.388668 2.358981 2.817747 1.370908 7.439977 9.918384 9.304767 7.255308 6.415893 10.419373 9.503516 4.784320 6.064674 5.043250 3.613015 2.428812 1.416365 3.763214 0.000000 11.308088 11.337731 1.274277 8.792136 2.818229 2.582268 1.436479 3.753126 7.379912 9.627851 9.658270 6.726396 6.771417 9.991206 10.012974 4.493389 5.343390 5.404257 3.030157 2.404776 1.475255 3.778359 2.489899 0.000000 15.540344 15.229267 4.993361 13.025333 3.743097 6.547328 2.845373 6.112456 11.614479 13.894384 13.806237 10.995469 10.886196 14.255260 14.053641 8.731064 9.608931 9.488772 7.275286 2.493286 5.151293 1.420846 4.910098 4.274031 0.000000 16.012564 14.716008 6.056738 13.057330 2.929502 6.503501 3.735009 5.116447 11.683988 14.123930 13.601868 11.345321 10.711266 14.522089 13.802657 8.911712 10.043396 9.330186 7.560584 2.559279 5.174813 1.421923 4.310293 4.954909 2.448929 0.000000 16.930938 16.570111 6.365235 14.429227 4.916004 7.930457 4.249306 7.300316 13.018833 15.302518 15.194885 12.402572 12.272594 15.654638 15.427598 10.136487 11.014702 10.873217 8.681761 3.796828 6.529874 2.455557 6.178665 5.680323 1.408217 2.823219 0.000000 17.368381 16.103775 7.231857 14.461701 4.333345 7.898031 4.892509 6.493948 13.084428 15.514576 15.013285 12.716961 12.121525 15.901276 15.203182 10.295929 11.398794 10.738925 8.925514 3.844120 6.552101 2.459799 5.717954 6.211714 2.825939 1.411758 2.446044 0.000000 17.804286 16.984692 7.368530 15.104667 5.159004 8.530128 5.103333 7.469324 13.705156 16.068976 15.763668 13.206645 12.845323 16.435548 15.969573 10.852841 11.844240 11.446667 9.427029 4.330493 7.136686 2.842867 6.523265 6.520127 2.449586 2.448764 1.415874 1.413621 0.000000 2.946012 5.723491 8.700507 2.133519 11.092972 7.458717 10.719518 9.652787 2.706629 1.104112 3.370024 2.653616 4.092420 2.180704 3.946537 5.043735 3.981958 5.049932 6.384678 11.485374 8.749535 12.960171 9.784652 9.285679 13.526745 13.923633 14.931226 15.294821 15.767991 0.000000 2.959130 4.594336 10.146963 2.112064 12.150174 8.536597 12.037512 10.462843 3.381396 1.104386 2.570940 3.954950 4.557546 2.168498 3.141224 6.173910 5.348654 5.804918 7.608025 12.690909 9.898521 14.178407 10.792014 10.606260 14.858061 15.038185 16.265839 16.433929 17.013602 1.770969 0.000000 4.583091 2.975539 10.422513 2.112184 11.721775 8.277848 12.017691 9.758886 3.383802 2.573340 1.104299 4.560071 3.955276 3.150160 2.169164 6.175650 5.807862 5.347714 7.624526 12.469301 9.678875 13.943979 10.334895 10.635095 14.810145 14.617690 16.201287 16.029383 16.778452 3.593856 2.319580 0.000000 5.723702 2.939858 9.293484 2.133949 10.180586 6.882864 10.676505 8.134117 2.711680 3.372666 1.104031 4.095353 2.656054 3.959223 2.181186 5.046104 5.051851 3.982196 6.419672 11.015198 8.269465 12.468920 8.798533 9.345810 13.417652 13.057263 14.789106 14.466952 15.282719 4.230453 3.593049 1.770280 0.000000 3.985313 6.799745 6.779780 2.737825 9.448417 5.838791 8.869407 8.261189 2.200406 2.589497 4.205854 1.093810 3.452126 2.932029 4.989491 3.445494 2.151641 3.909377 4.644061 9.714354 7.044464 11.173502 8.197509 7.440152 11.684217 12.191141 13.084246 13.541832 13.957746 2.072488 3.630227 4.729571 4.654462 0.000000 6.802713 3.950390 7.592477 2.733523 8.221596 4.987366 8.812835 6.167427 2.201369 4.201809 2.580651 3.450239 1.094147 4.996311 2.919224 3.442683 3.904358 2.149435 4.689527 9.089430 6.363271 10.537546 6.836505 7.517765 11.504801 11.123668 12.868318 12.532779 13.346454 4.647683 4.720815 3.621694 2.065620 4.378002 0.000000 2.435065 6.667381 8.601538 2.799658 11.046270 7.467478 10.605475 9.690210 3.134325 2.209884 3.898497 2.954676 4.385165 1.099259 5.181824 5.134091 4.098571 5.215007 6.394486 11.391152 8.713201 12.844585 9.767261 9.200030 13.436627 13.767073 14.826544 15.129842 15.628316 2.559518 3.103658 3.885282 4.277272 2.430082 4.971058 0.000000 2.433666 5.715215 10.109303 2.799627 12.155396 8.590295 11.984874 10.542209 3.764502 2.206772 3.237955 4.198672 4.856908 1.100197 4.590224 6.291244 5.476921 5.989619 7.661784 12.654601 9.913747 14.122296 10.823185 10.579336 14.824998 14.943455 16.219125 16.330925 16.934384 3.109134 2.519946 2.741344 3.667574 3.875486 5.068842 1.807172 0.000000 5.691048 2.434053 10.406882 2.805919 11.612212 8.264793 11.953870 9.654124 3.764965 3.235304 2.207182 4.853318 4.196151 4.588714 1.100149 6.279093 5.980954 5.466745 7.660901 12.376316 9.631455 13.835280 10.247052 10.592761 14.659454 14.538895 16.039521 15.933110 16.641860 3.662963 2.732666 2.514406 3.108959 5.073703 3.871826 5.309978 4.696141 0.000000 6.639006 2.435076 9.194077 2.786421 9.981853 6.789138 10.525681 7.941227 3.110002 3.876946 2.208773 4.350702 2.931764 5.170100 1.099261 5.091924 5.172534 4.064384 6.381884 10.833957 8.136273 12.272370 8.622406 9.217448 13.172656 12.899129 14.534018 14.290445 15.058822 4.245236 3.863491 3.103645 2.566193 4.943416 2.421558 5.585875 5.301503 1.807071 0.000000 6.298678 8.325144 4.347325 4.637920 7.396030 4.013685 6.518429 6.659659 3.451287 4.956630 5.951093 2.162474 3.907604 5.238724 6.583877 2.177713 1.097021 3.427126 2.692456 7.466714 4.974303 8.887757 6.279224 5.113406 9.301091 9.993236 10.691213 11.301260 11.621667 4.444445 5.991774 6.710720 6.082091 2.458859 5.001375 4.481742 6.059943 6.864266 6.174180 0.000000 8.354458 6.260401 5.508494 4.643781 5.755505 2.632272 6.430522 3.793188 3.458606 5.957750 4.959854 3.910949 2.167453 6.608039 5.226553 2.169326 3.420472 1.094904 2.760366 6.631173 3.951639 8.071303 4.368831 5.213309 9.066305 8.662234 10.417851 10.072256 10.876727 6.081593 6.711819 5.998197 4.453878 5.004168 2.469917 6.219140 6.877282 6.057337 4.462548 4.329561 0.000000 8.621047 9.381152 2.147566 6.325661 5.046813 2.110678 4.132331 4.717767 4.937538 7.013573 7.373646 4.089127 4.668774 7.365408 7.850274 2.202393 2.686256 3.506062 1.102053 5.050101 2.666024 6.475102 4.052375 2.709526 6.947703 7.580839 8.349136 8.885800 9.229086 6.626113 8.018722 8.289881 7.227338 4.738890 5.619758 6.590338 8.034783 8.329366 7.190861 2.416664 3.847583 0.000000 14.087443 12.204274 5.107780 10.825274 1.021246 4.452239 3.292506 2.601001 9.496000 11.987750 11.250715 9.348277 8.408101 12.497513 11.370734 6.877627 8.151573 7.066315 5.683653 2.106010 3.350962 2.628074 2.094995 3.836193 4.007865 2.569375 4.973853 3.913882 4.941882 11.861615 12.838756 12.285622 10.689533 10.288585 8.722190 11.844022 12.869660 12.138119 10.450405 8.317146 6.291617 6.005732 0.000000 14.885638 14.987584 4.285126 12.563182 4.025192 6.258249 2.464040 6.275209 11.153023 13.343428 13.435985 10.426908 10.539263 13.688980 13.707319 8.272748 9.027058 9.160055 6.812354 2.648626 4.912302 2.158478 4.973596 3.798062 1.094300 3.427550 2.193087 3.919766 3.453186 12.913358 14.319851 14.425335 13.117870 11.044947 11.238791 12.855376 14.315536 14.255534 12.849619 8.621221 8.855438 6.345953 4.516469 0.000000 15.807691 14.120339 6.314997 12.689361 2.655875 6.248987 4.110288 4.504625 11.348716 13.829896 13.129472 11.136746 10.286362 14.238708 13.319318 8.675533 9.894542 8.937207 7.410029 2.825548 5.028573 2.203919 3.947050 5.117482 3.456295 1.098193 3.920129 2.157885 3.429260 13.706985 14.716506 14.139685 12.523384 12.040258 10.607002 13.519842 14.592555 14.107307 12.421441 9.960849 8.179325 7.584448 2.012508 4.347509 0.000000 17.394861 17.358439 6.801163 15.068339 5.873096 8.668330 4.890603 8.251687 13.656931 15.869327 15.903057 12.953393 12.991432 16.202636 16.145486 10.772241 11.553836 11.600264 9.310531 4.663119 7.283943 3.445191 7.074726 6.286505 2.170373 3.918481 1.095271 3.439461 2.180599 15.441435 16.843410 16.900676 15.545210 13.571059 13.640901 15.355033 16.812998 16.712463 15.260593 11.141487 11.215143 8.871372 6.005258 2.529216 5.015258 0.000000 18.142252 16.559667 8.195390 15.121794 4.990942 8.614048 5.860733 6.950918 13.766112 16.229236 15.591905 13.482292 12.735315 16.621101 15.762089 11.035921 12.195996 11.374220 9.709723 4.730334 7.317872 3.449828 6.348198 7.122194 3.921278 2.174595 3.440367 1.095420 2.179437 16.059894 17.129355 16.604882 14.994802 14.344548 13.072527 15.868817 17.001037 16.530348 14.846086 12.162421 10.637969 9.751953 4.395837 5.014994 2.472184 4.347127 0.000000 18.879171 18.054343 8.409625 16.200053 6.231026 9.625416 6.172427 8.514459 14.800324 17.161006 16.856182 14.294495 13.938717 17.521232 17.054201 11.946503 12.928447 12.540506 10.518291 5.425834 8.232089 3.938313 7.602983 7.596585 3.442304 3.441184 2.183673 2.179591 1.095448 16.853058 18.106709 17.871381 16.369652 15.036566 14.432274 16.706588 18.020803 17.726134 16.137476 12.688055 11.962376 10.303293 5.956698 4.363399 4.328188 2.515698 2.511525 0.000000 12.762810 10.007862 5.750399 9.147595 2.665918 3.682124 4.817694 1.015265 7.940568 10.452120 9.331228 8.128656 6.669078 11.038498 9.386873 5.763646 7.173316 5.482357 4.993128 4.066009 3.364946 5.016821 2.118854 4.603960 6.360100 4.988496 7.423952 6.293813 7.401377 10.490674 11.205081 10.355444 8.680620 9.174041 6.751791 10.522283 11.278929 10.242167 8.483967 7.651649 4.505779 5.731201 2.474267 6.682308 4.212659 8.433557 6.600889 8.396444 0.000000 10.993285 8.634815 4.865286 7.414701 3.269002 2.183621 4.708116 1.025475 6.175379 8.690087 7.699401 6.345607 4.944110 9.287518 7.824945 4.007250 5.426039 3.710751 3.402195 4.436337 2.505166 5.728602 2.008301 3.971357 6.911981 6.090447 8.159736 7.481098 8.413260 8.711391 9.467077 8.735627 7.115048 7.396094 5.142142 8.778681 9.572742 8.652703 6.945778 5.978180 2.779508 4.292821 3.605586 6.958664 5.509218 9.071455 7.963403 9.472231 1.786094 0.000000 C21H21Cl2N5O 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 0 0 409.1635999999997 AuxInfo=1/0/N:29,27,28,25,26,17,18,12,13,14,15,10,11,19,16,22,9,21,23,20,24,1,2,8,6,5,7,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,27.2,29.1/rA:50ClClO1NNN2N2NC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s9;s9;s1s10;s2s11;;s12s16;s13s16;s6s16;s5s7;s6;s20;s5s8s21;s3s7s21;s22;s22;s25;s26;s27s28;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s5;s25;s26;s27;s28;s29;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130632 0.0360878 0.0326922 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= 25200 NPrTT= 126923 LenC2= 16835 LenP2D= 50687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.11D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 301 301 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2079.80763862513 -2079.75856114742 0.049077477704 -2079.59969600908 0.158865138347 -2078.40121925532 1.198476753756 -2080.15385278371 -1.752633528386 -2080.13281902601 0.021033757698 -2080.23771577112 -0.104896745116 -2080.25690037494 -0.019184603816 -2080.25845425530 -0.001553880363 -2080.25869217769 -0.000237922386 -2080.25873323777 -0.000041060085 -2080.25894199056 -0.000208752790 -2080.25892804419 0.000013946368 -2080.25895004867 -0.000022004479 -2080.25895436525 -0.000004316573 -2080.25895577267 -0.000001407424 -2080.25895583340 -0.000000060727 -2080.25895583649 -0.000000003089 -2080.25895583676 -0.000000000271 -2080.25895583674 0.000000000013 -2080.25895583671 0.000000000037 -2080.25895584 21 2.071991746152e+03 -1.015177740344e+04 3.366923633725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523244 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= 550000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 2.72D+03 4.17D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 4.16D+02 4.06D+00. 150 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 1.65D+00 1.02D-01. 150 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 1.37D-03 2.71D-03. 120 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 2.74D-07 3.67D-05. 18 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 2.74D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 5.44D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 740 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 758.581 17.778 301.799 4.589 37.427 140.405 1223.373 76.372 674.391 19.206 127.629 237.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7419.200S Tue Mar 6 01:09:29 2018 -100.69755 -100.69594 -18.71323 -14.07675 -14.04829 -14.03650 -13.99351 -13.99022 -10.01347 -9.99973 -9.98142 -9.96854 -9.96722 -9.96328 -9.96317 -9.96225 -9.93755 -9.93309 -9.93093 -9.92452 -9.92313 -9.92263 -9.91890 -9.91489 -9.91156 -9.91031 -9.90974 -9.90909 -9.90718 -9.17615 -9.17454 -7.00184 -7.00026 -6.98837 -6.98811 -6.98675 -6.98648 -0.94887 -0.91463 -0.89409 -0.87176 -0.83566 -0.81440 -0.79263 -0.78524 -0.78403 -0.77082 -0.72378 -0.70605 -0.70555 -0.69100 -0.68337 -0.67921 -0.64894 -0.62339 -0.59856 -0.59332 -0.58978 -0.56151 -0.55795 -0.55646 -0.55379 -0.53651 -0.51739 -0.50586 -0.49725 -0.47947 -0.47256 -0.46593 -0.45303 -0.44035 -0.43752 -0.43384 -0.42579 -0.42073 -0.41766 -0.41532 -0.40986 -0.39450 -0.39176 -0.38737 -0.38548 -0.38510 -0.37680 -0.36891 -0.35967 -0.35552 -0.35312 -0.34697 -0.34107 -0.33735 -0.33556 -0.32702 -0.32465 -0.32072 -0.31554 -0.30251 -0.29672 -0.26978 -0.26559 -0.26273 -0.26095 -0.25711 -0.25030 -0.24281 -0.23293 -0.23148 -0.22223 -0.20990 -0.20046 -0.17174 -0.16591 -0.09456 -0.06778 -0.05350 -0.04702 -0.04035 -0.03486 -0.02969 -0.00966 0.01311 0.01697 0.04977 0.05999 0.06269 0.07764 0.08249 0.08537 0.08660 0.09166 0.09889 0.10573 0.10904 0.10993 0.11594 0.11712 0.11896 0.12772 0.13723 0.14623 0.14938 0.15126 0.15340 0.15595 0.15803 0.16853 0.17364 0.17546 0.18056 0.18116 0.18577 0.19361 0.19449 0.20054 0.20557 0.21775 0.21948 0.22208 0.22738 0.23545 0.23693 0.23867 0.24220 0.25511 0.25925 0.26257 0.26634 0.26864 0.27448 0.28173 0.28387 0.29110 0.29490 0.29969 0.30948 0.31142 0.31568 0.31927 0.31995 0.32332 0.32653 0.33102 0.34303 0.34466 0.34722 0.34941 0.35379 0.35464 0.36183 0.36500 0.37211 0.37535 0.37825 0.38266 0.38454 0.39015 0.39277 0.39513 0.39549 0.40336 0.40551 0.40743 0.41582 0.42044 0.42398 0.42583 0.43014 0.43916 0.44082 0.44639 0.45068 0.45539 0.45859 0.46308 0.47059 0.47475 0.48783 0.49273 0.49808 0.51136 0.51963 0.52021 0.52706 0.54555 0.56265 0.56398 0.57181 0.58892 0.60058 0.60330 0.61146 0.61517 0.62064 0.63042 0.63530 0.63750 0.64877 0.65137 0.66062 0.67030 0.67557 0.67948 0.69811 0.70386 0.70542 0.71597 0.71868 0.72759 0.73347 0.75210 0.75749 0.76921 0.80148 0.80203 0.81592 0.82178 0.83844 0.84920 0.86351 0.86604 0.87320 0.88006 0.89762 0.90190 0.91024 0.92135 0.92754 0.93337 0.93783 0.94884 0.96021 0.97830 0.98536 0.99462 1.00596 1.01320 1.02845 1.03177 1.03729 1.05621 1.06538 1.07093 1.08021 1.08383 1.09182 1.10277 1.11823 1.12736 1.13199 1.14449 1.15910 1.16781 1.18088 1.19041 1.20003 1.23152 1.25177 1.25943 1.31343 1.31686 1.32253 1.34537 1.40766 1.45290 1.47161 1.47413 1.48625 1.50029 1.53327 1.56234 1.77650 5.89516 5.89640 5.89824 5.90111 5.91488 5.91674 8.65040 8.66578 22.26509 22.31981 22.39542 22.46856 22.47955 22.49455 22.53995 22.54452 22.56023 22.56894 22.57221 22.58876 22.60686 22.60795 22.66636 22.67079 22.67732 22.70586 22.75024 22.76297 22.79473 31.43565 31.48877 31.53317 31.56620 31.57745 41.60060 217.52390 217.54138 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 49 50 Cl Cl O N N 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 H H -0.055517 -0.058645 -0.272704 -0.168219 -0.424901 -0.137467 -0.011294 -0.645828 0.450086 -0.389372 -0.392059 -0.374221 -0.352891 -0.584004 -0.584212 0.465245 -0.403702 -0.416534 -0.410999 0.088178 -0.058065 0.310188 0.281147 0.002443 -0.339535 -0.349389 -0.224502 -0.245096 -0.229083 0.252401 0.248077 0.249012 0.250791 0.232238 0.228840 0.294839 0.267689 0.269198 0.294414 0.237868 0.241122 0.294226 0.312058 0.294976 0.192390 0.235173 0.229168 0.234490 0.306589 0.365392 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 N N N N N C C C C C C C C C C C C C C C C C C C C C -0.055517 -0.058645 -0.272704 -0.168219 -0.112843 -0.137467 -0.011294 0.026153 0.450086 0.111106 0.107744 -0.141983 -0.124050 -0.021476 -0.020600 0.465245 -0.165834 -0.175412 -0.116773 0.088178 -0.058065 0.310188 0.281147 0.002443 -0.044559 -0.156999 0.010671 -0.015928 0.005407 0.00000 9.69930401e-01 2.88023050e+00 6.16617403e-01 7.58581233e+02 1.77781274e+01 3.01799098e+02 4.58873032e+00 3.74273216e+01 1.40404969e+02 -7.6259 -3.3263 -0.0019 -0.0013 0.0008 1.7651 11.1280 14.6361 21.7475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0425 14.6118 21.7239 27.5523 32.7053 34.6317 47.6128 59.3404 67.0252 96.5849 99.4775 112.2759 123.4323 142.3951 149.7276 181.5350 188.1063 206.4338 211.7492 228.3401 231.0124 240.3495 244.2053 284.5613 288.0461 327.2045 343.9776 370.9981 376.8736 400.4472 411.2101 423.6716 429.1606 440.7236 479.3626 514.0910 520.2909 524.0797 540.9211 577.3348 581.1758 615.5526 626.5396 640.9471 643.9284 653.4756 666.2512 670.3489 695.4218 697.2732 710.9878 726.8658 736.7430 768.3618 776.2171 783.2469 785.1826 790.1495 811.2878 824.7927 846.9039 853.9424 908.0738 928.1240 948.5639 951.3596 968.5383 983.0250 986.3356 992.7548 996.5130 997.3563 1006.9149 1008.4871 1011.9531 1030.7948 1034.2960 1034.9967 1041.0210 1085.1090 1116.7849 1127.7412 1136.1286 1163.8248 1174.1274 1181.7610 1193.5180 1196.3287 1220.4604 1237.8311 1254.2008 1256.3865 1274.7644 1275.5124 1278.1540 1291.5068 1315.0543 1317.7901 1349.0175 1350.7906 1353.6573 1372.9101 1385.6900 1388.2194 1396.8899 1436.5639 1437.7003 1458.9408 1459.1177 1475.0913 1483.5224 1493.6471 1503.1359 1514.8997 1520.8473 1540.0354 1557.6466 1568.7384 1586.5114 1597.9738 1611.3762 1621.9733 1625.0322 3013.6446 3018.7463 3054.2990 3062.4964 3062.9555 3069.9804 3075.4062 3104.1606 3125.4448 3133.5772 3139.6515 3146.6506 3147.0399 3147.8039 3158.5430 3161.3438 3163.6118 3172.5486 3457.2403 3539.2376 3674.4012 6.7044 7.2264 10.0629 13.5192 5.6597 5.9544 7.3522 3.7383 5.3129 3.6945 4.8839 4.1806 3.1037 5.3409 6.2967 3.7184 4.7650 4.7289 5.7047 6.8985 1.5600 4.4770 3.0965 4.6103 3.4981 3.6808 4.7387 4.8939 4.5300 2.8074 3.7416 4.3673 4.9224 3.6833 3.9475 7.6095 5.1524 3.2379 3.5267 1.7946 2.4203 6.2244 5.9221 4.6724 5.6657 6.8824 6.8550 5.1415 5.3965 1.6225 1.2899 4.0458 3.6780 5.7885 5.5240 1.1962 2.5229 1.1783 1.2595 1.6815 1.2612 4.7505 7.8351 1.4245 1.4969 2.3310 1.3668 1.4009 4.4842 3.3373 2.7036 1.4765 1.5307 3.2420 1.4543 2.0453 2.1166 3.6152 2.3711 1.5810 1.5851 1.3969 2.5828 2.7758 1.0610 1.7015 1.1327 1.2706 2.1470 3.1836 1.1671 1.1639 2.1866 1.3854 2.6096 1.1913 1.5117 1.3826 1.5007 1.4057 1.8361 3.5840 8.0274 1.8102 2.2481 2.4996 3.3097 1.1027 1.0934 3.0071 1.0924 3.3559 1.1610 3.7888 3.1408 2.0623 5.1228 5.5768 3.6758 5.6874 5.8751 4.1552 6.4264 1.0600 1.0608 1.0897 1.0572 1.0582 1.1030 1.1037 1.0879 1.0889 1.0867 1.0865 1.0920 1.1118 1.1116 1.0939 1.0960 1.0954 1.0998 1.0508 1.0772 1.0976 0.0005 0.0009 0.0028 0.0060 0.0036 0.0042 0.0098 0.0078 0.0141 0.0203 0.0285 0.0310 0.0279 0.0638 0.0832 0.0722 0.0993 0.1187 0.1507 0.2119 0.0490 0.1524 0.1088 0.2200 0.1710 0.2322 0.3303 0.3969 0.3791 0.2652 0.3728 0.4619 0.5342 0.4215 0.5344 1.1849 0.8218 0.5240 0.6080 0.3524 0.4817 1.3896 1.3697 1.1309 1.3841 1.7316 1.7928 1.3613 1.5377 0.4648 0.3842 1.2594 1.1762 2.0135 1.9610 0.4324 0.9164 0.4334 0.4884 0.6740 0.5330 2.0410 3.8066 0.7230 0.7935 1.2430 0.7554 0.7976 2.5703 1.9379 1.5818 0.8653 0.9144 1.9427 0.8774 1.2804 1.3341 2.2817 1.5140 1.0968 1.1648 1.0467 1.9642 2.2152 0.8618 1.4000 0.9507 1.0714 1.8842 2.8741 1.0816 1.0824 2.0935 1.3280 2.5118 1.1707 1.5402 1.4146 1.6090 1.5112 1.9823 3.9802 9.0815 2.0554 2.5845 3.0393 4.0307 1.3829 1.3716 3.8551 1.4165 4.4112 1.5455 5.1230 4.2802 2.8819 7.3231 8.0860 5.4511 8.5567 8.9879 6.4407 9.9987 5.6723 5.6958 5.9891 5.8417 5.8494 6.1249 6.1506 6.1761 6.2669 6.2869 6.3103 6.3706 6.4877 6.4897 6.4300 6.4539 6.4594 6.5221 7.4001 7.9497 8.7312 0.5680 3.8776 0.3128 0.5933 0.0857 5.3011 1.6873 1.0066 0.8734 0.4595 0.5864 0.3948 3.4142 0.7279 0.1076 1.6816 7.8935 4.8057 1.6522 1.5131 67.3699 23.2967 37.0370 5.5962 4.9650 2.3696 1.2572 8.1278 24.0947 0.9093 2.2275 4.0224 1.3209 5.7319 5.0834 4.9799 4.1497 26.6083 25.1965 94.6270 60.9688 1.4267 2.2335 6.5745 5.1607 2.1187 140.5195 3.4069 87.9682 74.4547 87.0738 1.7905 3.8992 38.3071 7.1879 2.2909 16.5050 13.3003 0.6829 62.1588 1.7027 5.8650 0.6650 3.6728 12.0451 45.2284 1.2777 1.3971 0.1591 0.8297 2.0258 3.8274 29.4599 24.2754 10.5590 15.1865 0.5274 0.3648 0.4375 17.6483 33.1443 23.0928 1.9329 199.9824 6.0668 81.9709 38.7475 11.5439 33.6942 7.8090 22.5440 20.5673 31.0451 49.3512 103.6890 9.0491 10.5583 2.0399 54.9453 169.3243 4.8449 100.4667 4.3265 74.2814 81.8918 5.6348 43.0862 18.7344 9.7303 21.3742 28.9957 135.1174 1.8381 321.2768 67.4605 214.8890 12.9766 74.3542 138.2199 113.7873 43.9880 465.3361 444.1440 24.1166 36.7694 0.6376 6.8046 22.9751 9.2668 9.3686 24.0637 10.8034 0.1836 17.1311 23.3383 7.1856 16.5312 34.3434 19.8846 27.3803 29.6118 53.1427 31.8166 82.0880 17 17 8 7 7 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 1 1 0.04 -0.02 0.05 -0.05 0.00 0.16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.13 0.00 0.03 -0.14 0.00 -0.01 0.03 0.01 0.05 -0.27 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