Gaussian 09 GINC-KIMIK2080 CBGUSER 000036157 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 349.70749999999975 0 1 AuxInfo=1/0/N:17,24,22,9,10,11,12,21,13,16,14,23,18,20,15,19,1,6,7,8,3,4,5,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:44ClSOO1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s13;s4s7;s8s15;s14;s8;s2s5s8;s2s18;s18;s20;s1s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s3;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18657.inp" -scrdir="/scratch/" chk=000036157.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036157 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 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 20 21 21 22 22 23 24 23 19 20 14 41 15 19 9 10 13 11 12 15 16 18 19 11 25 26 12 27 28 29 30 31 32 14 33 34 17 35 16 36 37 38 39 40 20 21 22 23 42 24 43 24 44 1.7227 1.7795 1.7703 1.4273 0.9725 1.2336 1.2223 1.4704 1.4701 1.4623 1.4658 1.4621 1.3942 1.4259 1.426 1.4056 1.5298 1.0933 1.0981 1.5283 1.0981 1.0965 1.0972 1.0918 1.0948 1.097 1.5305 1.0984 1.0989 1.5233 1.093 1.5078 1.0952 1.092 1.0956 1.0958 1.0937 1.3948 1.3898 1.3863 1.3974 1.085 1.3955 1.0852 1.4018 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 14 9 9 10 11 11 12 16 16 18 6 6 6 11 11 25 6 6 6 12 12 27 7 7 7 9 9 29 7 7 7 10 10 31 6 6 6 14 14 33 3 3 3 13 13 17 4 4 7 8 8 8 15 15 36 14 14 14 38 38 39 8 8 20 2 2 5 2 2 18 18 18 23 20 20 24 1 1 21 22 22 23 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 41 10 13 13 12 15 15 18 19 19 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 17 35 17 35 35 7 16 16 15 36 37 36 37 37 38 39 40 39 40 40 20 21 21 5 8 8 18 22 22 23 42 42 24 43 43 21 24 24 23 44 44 91.7423 107.7578 110.4654 110.561 110.5647 114.5101 125.3308 119.8806 122.4748 123.9499 113.5753 110.996 112.1667 110.7365 105.1941 109.5924 107.9615 110.7513 110.5972 110.0301 109.4621 108.3769 107.5396 111.1232 106.9182 111.7743 110.4898 109.2491 107.1955 111.2792 110.736 107.119 109.7871 110.5329 107.2804 112.1207 109.9493 111.3033 108.5711 109.0124 105.6446 108.6924 107.6041 104.8909 113.1146 111.9646 110.1382 124.1258 119.3154 116.5584 105.4982 108.4646 112.4286 108.6942 112.2426 109.3488 110.4966 110.8782 112.015 106.4879 108.0774 108.6856 113.6614 125.8835 120.4551 122.1884 110.1683 127.6433 110.8526 127.7349 121.4124 118.6153 121.7023 119.6804 118.3984 121.4089 120.1927 119.7314 119.6407 120.6279 120.4909 119.0014 120.5077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 20 20 19 19 41 41 41 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 18 18 18 19 19 19 16 16 19 19 16 16 18 18 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 33 33 33 34 34 34 3 3 3 13 13 13 35 35 35 4 4 4 7 7 7 8 8 21 21 8 8 20 20 2 2 18 18 18 18 42 42 20 20 43 43 1 1 21 21 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 20 20 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 8 18 22 13 17 35 11 25 26 11 25 26 12 27 28 12 27 28 14 33 34 14 33 34 9 29 30 9 29 30 10 31 32 10 31 32 4 16 4 16 15 36 37 15 36 37 20 21 20 21 2 5 2 5 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 3 17 35 3 17 35 3 17 35 38 39 40 38 39 40 38 39 40 8 36 37 8 36 37 2 22 2 22 23 42 23 42 24 43 24 43 1 24 1 24 23 44 23 44 22 44 22 44 -179.9853 0.01 -0.0051 -179.9965 177.8209 -59.3493 57.9169 58.5635 175.9179 -63.3982 -178.724 -61.3696 59.3143 -58.7113 62.824 -178.5114 178.5783 -59.8864 58.7783 58.2343 179.1164 -64.1744 -179.1111 -58.229 58.4802 50.4989 -70.1477 172.8358 -135.6054 103.7481 -13.2684 -50.8524 -173.2576 70.0658 134.8899 12.4847 -104.1919 179.9928 0.2199 -6.4142 173.8129 89.9936 -153.6947 -32.65 -89.9994 26.3123 147.357 -179.9846 0.0112 0.0091 -179.9952 179.981 -0.024 -0.0126 179.9824 -53.606 64.9098 -177.3944 -175.14 -56.6241 61.0717 69.0205 -172.4636 -54.7679 54.1559 177.1072 -64.7383 -68.045 54.9063 173.0608 174.9417 -62.107 56.0475 -178.925 61.6318 -63.5225 59.4003 -60.0429 174.8027 -55.2239 -174.667 60.1786 56.0729 -61.7586 176.6351 176.1401 58.3086 -63.2977 -57.7252 -175.5567 62.837 -1.5497 -117.7047 121.2129 178.2347 62.0797 -59.0027 -0.0012 179.9909 -179.9971 -0.0051 179.9988 -0.5234 -0.0057 179.4721 -179.9958 -0.0054 0.0136 -179.996 -179.928 0.0077 0.5834 -179.4809 -0.0114 179.9753 179.998 -0.0152 179.9366 -0.0499 0.0009 -179.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 264 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 14537 LenP2D= 44433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.99D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00326 0.00416 0.00577 0.00689 0.00702 0.01001 0.01088 0.01234 0.01279 0.01329 0.01405 0.01750 0.01812 0.01909 0.01988 0.02090 0.02098 0.02112 0.02125 0.02174 0.02216 0.02232 0.02886 0.03386 0.04218 0.04307 0.04417 0.04586 0.04673 0.04871 0.05195 0.05411 0.05505 0.05541 0.05664 0.05723 0.05771 0.06174 0.06277 0.06870 0.07631 0.08002 0.08790 0.08975 0.09016 0.09073 0.09154 0.09328 0.09911 0.09946 0.12712 0.12869 0.13244 0.14792 0.15857 0.15931 0.15992 0.15994 0.16008 0.16035 0.16157 0.16263 0.16731 0.18272 0.19216 0.20690 0.21950 0.22530 0.23266 0.23860 0.24226 0.24328 0.24845 0.24931 0.24996 0.25013 0.25048 0.25566 0.27182 0.27723 0.28116 0.28220 0.29535 0.29969 0.30698 0.31366 0.33314 0.33643 0.33789 0.33808 0.33900 0.33972 0.34021 0.34058 0.34071 0.34157 0.34209 0.34239 0.34267 0.34445 0.34500 0.34573 0.34598 0.34785 0.35062 0.35138 0.35372 0.35437 0.36135 0.36670 0.38506 0.40158 0.40503 0.41657 0.42704 0.43082 0.43519 0.45294 0.46057 0.46886 0.47743 0.48226 0.52875 0.88440 0.92005 RFO step: Lambda=-1.31254092D-07. 1 2 3 0.00229156 0.00000201 0.00000000 0.00000091 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D120 D121 3.44681 3.54517 3.43020 2.79399 1.87156 2.39413 2.35845 2.80093 2.80838 2.80429 2.79337 2.79978 2.61802 2.76345 2.66190 2.65546 2.91942 2.08791 2.11675 2.91036 2.11346 2.08778 2.09469 2.08026 2.08186 2.09339 2.91442 2.08933 2.10708 2.90184 2.10286 2.93950 2.08751 2.09032 2.09191 2.08916 2.08742 2.68755 2.66605 2.65412 2.65801 2.06397 2.67462 2.06704 2.66417 2.06517 1.56673 1.90158 1.92650 1.97344 1.98149 1.98353 2.20897 2.08903 2.16651 2.07593 2.03925 1.92461 1.91022 1.94696 1.89943 1.90222 1.87930 1.92346 1.95361 1.89724 1.90214 1.90179 1.88459 1.92367 1.90242 1.93586 1.89715 1.91244 1.89156 1.92534 1.88050 1.89956 1.94226 1.90716 1.90839 1.95992 1.89850 1.96336 1.88274 1.88725 1.86826 1.81490 1.95703 1.90591 1.96784 1.90946 1.90629 2.14620 2.11047 2.02646 1.94658 1.86001 1.91008 1.91947 1.93576 1.88960 1.94846 1.92444 1.91068 1.89236 1.89074 1.89610 1.97632 2.20271 2.10401 2.18564 1.89323 2.20410 1.94860 2.22351 2.11104 2.04874 2.12824 2.10580 2.07956 2.11078 2.09285 2.06276 2.07259 2.14782 2.07516 2.10551 2.10250 -3.13467 -0.01420 -0.00568 -3.13894 -2.99712 -0.86596 1.24931 1.03987 3.12884 -1.07641 -3.00229 -0.91333 1.16461 -1.04065 1.07922 -3.12378 3.00590 -1.15741 0.92277 1.42717 -2.77342 -0.70673 -2.64381 -0.56122 1.50548 0.93841 -1.14235 3.05956 -2.14076 2.06166 -0.01961 -0.94074 -3.06407 1.15152 2.14315 0.01981 -2.04778 3.07972 -0.07226 0.00396 3.13516 1.30339 -2.88472 -0.84514 -1.77733 0.31775 2.35733 -3.12029 0.03964 -0.03841 3.12152 3.11748 -0.04552 0.03236 -3.13064 -0.97250 1.11147 -3.10751 -3.06798 -0.98401 1.08020 1.17023 -3.02899 -0.96478 0.97247 3.05878 -1.11520 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-0.00054 -0.00088 -0.00089 -0.00066 -0.00100 -0.00101 0.00043 0.00047 0.00059 0.00213 0.00218 0.00229 -0.00051 -0.00039 -0.00047 -0.00208 -0.00197 -0.00204 -0.00109 -0.00128 0.00072 0.00053 0.00027 0.00039 0.00041 0.00130 0.00141 0.00144 0.00081 0.00119 -0.00020 0.00019 -0.00079 -0.00069 0.00016 0.00026 -0.00004 -0.00002 -0.00014 -0.00015 -0.00012 -0.00024 -0.00010 -0.00007 -0.00019 0.00031 0.00020 0.00034 0.00031 0.00021 0.00035 0.00029 0.00019 0.00033 0.00021 0.00023 0.00010 0.00034 0.00036 0.00023 0.00062 0.00064 0.00051 0.00080 0.00091 0.00105 0.00062 0.00073 0.00086 0.00079 0.00090 0.00104 -0.00014 -0.00028 -0.00026 0.00004 -0.00009 -0.00008 0.00013 0.00030 -0.00023 -0.00006 -0.00031 -0.00035 0.00010 0.00006 0.00019 0.00025 -0.00001 0.00006 -0.00005 -0.00008 -0.00001 -0.00004 0.00003 0.00012 -0.00003 0.00006 -0.00001 -0.00010 0.00002 -0.00007 3.44707 3.54520 3.43016 2.79419 1.87150 2.39416 2.35830 2.80092 2.80836 2.80406 2.79344 2.79978 2.61805 2.76343 2.66210 2.65543 2.91943 2.08791 2.11676 2.91039 2.11344 2.08778 2.09472 2.08026 2.08182 2.09340 2.91435 2.08935 2.10717 2.90180 2.10282 2.93941 2.08755 2.09029 2.09191 2.08926 2.08742 2.68745 2.66609 2.65415 2.65799 2.06397 2.67469 2.06704 2.66417 2.06517 1.56674 1.90150 1.92656 1.97327 1.98143 1.98325 2.20901 2.08918 2.16645 2.07596 2.03922 1.92462 1.91028 1.94695 1.89947 1.90215 1.87927 1.92349 1.95361 1.89718 1.90209 1.90187 1.88460 1.92371 1.90246 1.93586 1.89708 1.91255 1.89145 1.92523 1.88050 1.89954 1.94222 1.90725 1.90847 1.96002 1.89852 1.96358 1.88240 1.88734 1.86813 1.81472 1.95712 1.90585 1.96783 1.90958 1.90633 2.14646 2.11037 2.02631 1.94642 1.86015 1.91009 1.91957 1.93573 1.88956 1.94860 1.92440 1.91083 1.89222 1.89079 1.89593 1.97628 2.20275 2.10400 2.18556 1.89323 2.20418 1.94866 2.22341 2.11109 2.04871 2.12830 2.10576 2.07956 2.11076 2.09286 2.06267 2.07259 2.14790 2.07507 2.10550 2.10261 -3.13484 -0.01427 -0.00572 -3.13915 -2.99413 -0.86306 1.25228 1.03955 3.12861 -1.07665 -3.00278 -0.91372 1.16421 -1.04051 1.07932 -3.12371 3.00628 -1.15707 0.92308 1.42663 -2.77431 -0.70762 -2.64447 -0.56222 1.50447 0.93884 -1.14188 3.06015 -2.13862 2.06384 -0.01732 -0.94124 -3.06446 1.15105 2.14106 0.01784 -2.04983 3.07863 -0.07354 0.00467 3.13569 1.30366 -2.88433 -0.84473 -1.77603 0.31917 2.35877 -3.11949 0.04083 -0.03861 3.12171 3.11669 -0.04621 0.03252 -3.13038 -0.97254 1.11145 -3.10765 -3.06813 -0.98413 1.07995 1.17013 -3.02906 -0.96497 0.97277 3.05899 -1.11486 -1.17744 0.90878 3.01812 3.05312 -1.14385 0.96549 -2.98600 1.17323 -0.95183 1.20554 -0.91842 -3.04348 -0.80908 -2.93304 1.22509 1.18313 -0.92145 -3.00637 -3.05883 1.11978 -0.96514 -0.93194 -3.03652 1.16175 0.00758 -2.05224 2.14128 -3.12367 1.09970 -0.98997 0.02492 -3.12423 -3.13421 -0.00018 3.11489 -0.05743 -0.00672 3.10414 3.14002 -0.00305 0.00726 -3.13580 -3.14153 0.00685 0.03038 -3.10443 -0.00717 3.13970 3.13588 -0.00043 -3.13469 0.00163 0.00008 3.13640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.008134 0.002292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.894554e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 20 21 21 22 22 23 24 23 19 20 14 41 15 19 9 10 13 11 12 15 16 18 19 11 25 26 12 27 28 29 30 31 32 14 33 34 17 35 16 36 37 38 39 40 20 21 22 23 42 24 43 24 44 1.824 1.876 1.8152 1.4785 0.9904 1.2669 1.248 1.4822 1.4861 1.484 1.4782 1.4816 1.3854 1.4624 1.4086 1.4052 1.5449 1.1049 1.1201 1.5401 1.1184 1.1048 1.1085 1.1008 1.1017 1.1078 1.5422 1.1056 1.115 1.5356 1.1128 1.5555 1.1047 1.1062 1.107 1.1055 1.1046 1.4222 1.4108 1.4045 1.4066 1.0922 1.4153 1.0938 1.4098 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 14 9 9 10 11 11 12 16 16 18 6 6 6 11 11 25 6 6 6 12 12 27 7 7 7 9 9 29 7 7 7 10 10 31 6 6 6 14 14 33 3 3 3 13 13 17 4 4 7 8 8 8 15 15 36 14 14 14 38 38 39 8 8 20 2 2 5 2 2 18 18 18 23 20 20 24 1 1 21 22 22 23 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 41 10 13 13 12 15 15 18 19 19 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 17 35 17 35 35 7 16 16 15 36 37 36 37 37 38 39 40 39 40 40 20 21 21 5 8 8 18 22 22 23 42 42 24 43 43 21 24 24 23 44 44 89.7673 108.9528 110.3806 113.0701 113.5309 113.6482 126.5646 119.6926 124.1316 118.9419 116.8403 110.272 109.4474 111.5528 108.8292 108.9891 107.6762 110.2059 111.9334 108.7041 108.9848 108.9648 107.979 110.2183 109.0008 110.9167 108.6988 109.5748 108.3786 110.3138 107.7449 108.8369 111.2835 109.2721 109.3426 112.2951 108.776 112.4924 107.8731 108.1315 107.0433 103.9863 112.1295 109.2006 112.7492 109.4038 109.2223 122.9685 120.9211 116.1077 111.5307 106.5707 109.4397 109.9777 110.9107 108.2663 111.6386 110.2621 109.4741 108.4242 108.3316 108.6386 113.2347 126.206 120.551 125.2279 108.4741 126.2857 111.6468 127.3977 120.9538 117.3842 121.939 120.6532 119.1499 120.9387 119.9113 118.1872 118.7509 123.0608 118.8978 120.6369 120.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 20 20 19 19 41 41 41 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 18 18 18 19 19 19 16 16 19 19 16 16 18 18 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 33 33 33 34 34 34 3 3 3 13 13 13 35 35 35 4 4 4 7 7 7 8 8 21 21 8 8 20 20 2 2 18 18 18 18 42 42 20 20 43 43 1 1 21 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 19 19 20 20 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 8 18 22 13 17 35 11 25 26 11 25 26 12 27 28 12 27 28 14 33 34 14 33 34 9 29 30 9 29 30 10 31 32 10 31 32 4 16 4 16 15 36 37 15 36 37 20 21 20 21 2 5 2 5 7 29 30 7 29 30 7 29 30 7 31 32 7 31 32 7 31 32 3 17 35 3 17 35 3 17 35 38 39 40 38 39 40 38 39 40 8 36 37 8 36 37 2 22 2 22 23 42 23 42 24 43 24 43 1 24 1 24 23 44 23 44 22 44 22 -179.6035 -0.8138 -0.3255 -179.8478 -171.7221 -49.6158 71.5804 59.5804 179.2693 -61.6738 -172.0186 -52.3297 66.7271 -59.625 61.8349 -178.9796 172.2255 -66.3145 52.8709 81.7708 -158.9053 -40.4926 -151.4792 -32.1553 86.2574 53.7671 -65.4519 175.2998 -122.6563 118.1247 -1.1236 -53.9002 -175.5584 65.9774 122.7932 1.135 -117.3292 176.4549 -4.1404 0.2267 179.6314 74.6785 -165.2823 -48.423 -101.8333 18.2059 135.0652 -178.7797 2.271 -2.2007 178.85 178.6184 -2.608 1.8541 -179.3724 -55.7201 63.6826 -178.047 -175.7824 -56.3798 61.8906 67.049 -173.5483 -55.2779 55.7183 175.2553 -63.8963 -67.4801 52.057 172.9054 174.9143 -65.5487 55.2997 -171.0968 67.208 -54.5412 69.0526 -52.6426 -174.3918 -46.3924 -168.0875 70.1633 67.7422 -52.8476 -172.3125 -175.2933 64.1169 -55.348 -53.4415 -174.0313 66.5038 0.4423 -117.5689 122.7012 -178.9754 63.0134 -56.7166 1.4205 -179.0221 -179.564 -0.0066 178.4879 -3.2703 -0.3909 177.8509 179.8987 -0.1891 0.4165 -179.6713 -179.9933 0.3968 1.741 -177.8688 -0.4124 179.885 179.6745 -0.0281 -179.604 0.0991 0.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.70749999999975 AuxInfo=1/0/N:17,24,22,9,10,11,12,21,13,16,14,23,18,20,15,19,1,6,7,8,3,4,5,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:44ClSOO1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s13;s4s7;s8s15;s14;s8;s2s5s8;s2s18;s18;s20;s1s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s3;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243866 0.000000 12.618482 11.902227 0.000000 5.848106 4.243480 8.538714 0.000000 7.509701 2.641539 9.667533 3.573626 0.000000 9.129450 8.704822 3.710749 4.973792 6.856391 0.000000 6.648784 6.004570 6.444504 2.322823 4.595800 2.864959 0.000000 5.210964 2.620471 9.673415 2.510855 2.359661 6.389324 3.630403 0.000000 8.668346 7.924753 4.185379 4.689872 5.956145 1.470374 2.470800 5.547796 0.000000 8.785048 8.029452 4.814230 4.068950 6.333018 1.470131 2.468887 5.925742 2.415551 0.000000 7.153584 6.840386 5.654569 3.677417 5.220929 2.472659 1.465791 4.316783 1.529761 2.880714 0.000000 7.297462 6.968622 6.140122 2.828361 5.660152 2.467612 1.462126 4.805346 2.876548 1.528296 2.462632 0.000000 10.590342 9.860175 2.404140 6.238495 7.808281 1.462259 4.237748 7.645527 2.410484 2.410337 3.772955 3.769065 0.000000 11.206316 10.767089 1.427314 7.351254 8.655812 2.483168 5.163903 8.438688 2.894543 3.786239 4.297882 4.950336 1.530505 0.000000 5.882101 4.638230 7.735312 1.233639 3.533301 4.223679 1.394208 2.335738 3.690635 3.642913 2.540865 2.472403 5.540702 6.485687 0.000000 5.543850 4.008379 8.359904 2.369999 2.956187 5.117522 2.469254 1.425882 4.196417 4.857357 2.920045 3.827285 6.390403 7.089979 1.507828 0.000000 11.009824 11.416656 2.381800 7.844184 9.519340 3.028581 5.581377 8.947949 3.563676 4.370320 4.639563 5.290875 2.548248 1.523343 6.955043 7.556876 0.000000 3.985906 2.614797 10.774113 3.118990 3.547674 7.341648 4.494450 1.425983 6.604908 6.832688 5.231103 5.524472 8.686930 9.479928 3.207669 2.500005 9.826456 0.000000 6.353234 1.779482 10.161298 3.137756 1.222259 7.067215 4.481529 1.405564 6.209078 6.508466 5.207901 5.572861 8.182835 9.037759 3.209720 2.499455 9.736103 2.369030 0.000000 4.488770 1.770274 11.970819 3.988834 3.746184 8.554516 5.704041 2.361207 7.835127 7.932540 6.527669 6.650366 9.859580 10.717208 4.344119 3.704393 11.138851 1.394785 2.547937 0.000000 2.703344 3.947859 10.874097 3.595853 4.822728 7.376431 4.612765 2.507645 6.727722 6.963955 5.238830 5.546403 8.798055 9.511473 3.559420 3.007186 9.640924 1.389812 3.699229 2.417043 0.000000 4.007690 2.838940 13.159221 5.040902 5.108576 9.661267 6.796663 3.664725 9.006682 9.015366 7.631767 7.645645 11.013396 11.870571 5.477205 4.912286 12.187499 2.425447 3.925504 1.386296 2.821799 0.000000 1.722710 4.522795 12.168720 4.726288 5.942186 8.630782 5.902321 3.748919 8.057319 8.171497 6.555661 6.699768 10.071491 10.791616 4.868562 4.399665 10.830586 2.396759 4.749041 2.766122 1.397371 2.428514 0.000000 2.705824 4.089312 13.242603 5.342615 6.060165 9.686851 6.871782 4.196182 9.096143 9.113931 7.634298 7.658336 11.101537 11.896374 5.684884 5.182450 12.038370 2.777195 4.839021 2.389428 2.431805 1.395490 1.401821 0.000000 9.075555 8.629470 3.871445 5.623836 6.650088 2.137818 3.369602 6.194095 1.093265 3.383658 2.100489 3.852803 2.704437 2.559671 4.536392 4.794128 3.072673 7.219686 6.901560 8.489965 7.257067 9.641378 8.570983 9.668683 0.000000 9.165651 7.618182 4.312612 4.700050 5.408881 2.123965 2.795248 5.440577 1.098107 2.705003 2.161619 3.301639 2.669068 3.254949 3.771496 4.196917 4.269988 6.651947 5.861911 7.774130 6.994814 9.031597 8.367859 9.286712 1.772426 0.000000 9.273689 7.723333 4.955069 4.041328 5.830790 2.122027 2.784431 5.833294 2.698210 1.098114 3.294654 2.158673 2.671360 4.103679 3.713276 4.876623 4.994315 6.879482 6.183242 7.868039 7.224119 9.032195 8.474745 9.296714 3.719885 2.522353 0.000000 9.321926 8.836347 4.937595 4.743678 7.260590 2.113733 3.397889 6.817949 3.371195 1.096502 3.870041 2.143512 2.653293 4.078199 4.505777 5.819049 4.509673 7.626698 7.402919 8.692335 7.685371 9.704471 8.809238 9.749431 4.226473 3.708934 1.770285 0.000000 6.773329 7.425386 5.883430 4.185733 6.079868 2.775060 2.070818 4.828122 2.172309 3.325170 1.097156 2.764627 4.110693 4.463469 3.110959 3.459648 4.432282 5.502674 5.901394 6.866475 5.226307 7.837354 6.438474 7.642296 2.412025 3.072830 4.002653 4.133646 0.000000 7.038800 6.398252 6.207525 3.919321 4.727966 3.407875 2.127881 3.885327 2.152543 3.854359 1.091801 3.407623 4.557126 4.897453 2.691373 2.472120 5.308318 4.875026 4.736904 6.150603 4.983371 7.296343 6.336158 7.366306 2.420642 2.449614 4.077705 4.891648 1.761829 0.000000 7.271574 6.613203 6.967322 2.403605 5.513389 3.411072 2.114213 4.751421 3.853360 2.160343 3.402980 1.094793 4.563965 5.871629 2.562501 4.061363 6.278770 5.382941 5.385953 6.352749 5.506885 7.301621 6.571487 7.389865 4.879156 4.088418 2.456839 2.485820 3.760183 4.223479 0.000000 6.938024 7.553823 6.376960 3.416432 6.485992 2.768394 2.070138 5.298697 3.319395 2.171441 2.766133 1.096993 4.104464 5.129222 3.054579 4.300598 5.147080 5.802604 6.248042 6.993709 5.556802 7.855144 6.597814 7.671388 4.110148 4.006673 3.071250 2.458872 2.616615 3.765983 1.765068 0.000000 11.045234 10.529103 2.635139 6.699665 8.577812 2.107265 4.840209 8.358286 3.367831 2.646247 4.575646 4.059072 1.098364 2.149330 6.144470 7.151130 2.780698 9.327443 8.911885 10.483306 9.383558 11.587510 10.600014 11.633016 3.706057 3.681049 3.006597 2.413341 4.792306 5.464952 4.727450 4.266558 0.000000 11.043655 9.660601 2.609308 6.264713 7.450761 2.124495 4.468114 7.620974 2.714769 2.669052 4.130871 4.098338 1.098937 2.155450 5.630974 6.449640 3.481957 8.771650 7.973147 9.856733 9.051996 11.076706 10.366137 11.300840 3.125373 2.506769 2.457599 3.003460 4.704922 4.782252 4.745611 4.672363 1.750733 0.000000 11.031717 10.372868 2.008400 7.277957 8.186925 2.799636 5.071685 8.051886 2.618604 4.157365 4.014543 5.168605 2.188261 1.092998 6.305201 6.690960 2.159097 9.147470 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10.647028 13.287449 11.820636 13.085239 4.378798 5.679844 6.042982 5.101954 5.226996 6.459272 7.009278 5.630930 3.772373 4.344491 2.492325 8.494410 8.489607 0.000000 11.783727 12.318277 2.713553 8.139869 10.308932 3.568310 6.196644 9.899352 4.769354 4.346905 5.715904 5.357885 2.852197 2.180843 7.548152 8.535891 1.105534 10.702241 10.599621 12.001714 10.494076 13.015992 11.650279 12.857184 4.689970 5.481861 5.101527 3.896816 5.425850 6.649062 6.156604 5.037362 2.565244 3.781176 3.093181 8.430643 8.565524 1.794774 0.000000 10.251751 11.162048 3.441358 7.071414 9.285383 2.747142 4.959965 8.617775 3.707054 3.726887 4.327976 4.341330 2.770231 2.170065 6.342956 7.215591 1.104614 9.347248 9.454740 10.703679 9.038210 11.677410 10.182085 11.441957 3.588123 4.662760 4.680286 3.606469 3.826307 5.242605 5.292049 3.852159 2.995146 3.822319 2.543607 7.201258 7.088443 1.792983 1.795260 0.000000 13.380545 12.911693 0.990387 9.388329 10.500663 4.499208 7.300158 10.611031 5.097156 5.683589 6.433247 6.910025 3.257754 2.029299 8.584980 9.218137 2.613842 11.661038 11.068615 12.909779 11.700740 14.089716 12.997235 14.134871 4.574408 5.496202 6.071457 5.634380 6.378502 7.050989 7.815220 6.893064 3.518085 3.440022 2.460062 8.780204 9.274075 2.562987 2.850122 3.658071 0.000000 2.903132 4.877555 10.214701 3.220991 5.170428 6.609493 3.833568 2.829059 6.010397 6.172382 4.523797 4.745291 8.079369 8.856898 3.030565 2.819064 9.007808 2.193997 4.207064 3.461236 1.092204 3.953363 2.176647 3.458942 6.654571 6.277503 6.440321 6.909999 4.589230 4.345403 4.680396 4.810301 8.561263 8.443419 8.550394 3.896753 2.422428 9.676883 9.580566 8.071760 10.857841 0.000000 4.968694 3.110387 14.261987 6.035279 5.754160 10.689778 7.859076 4.542893 9.972313 9.954835 8.753058 8.737749 12.021579 13.093478 6.519339 5.920618 13.531256 3.455053 4.600012 2.179165 3.955551 1.093832 3.426876 2.177999 10.718532 9.750030 9.731685 10.698969 9.217319 8.330184 8.244695 9.193252 12.428836 12.067407 12.823294 6.589162 6.172551 14.319592 14.014289 12.711687 15.047433 5.047079 0.000000 2.916237 5.071407 14.414460 6.277710 7.229244 10.736862 7.874540 5.318725 10.165706 10.031980 8.759440 8.606528 12.177145 13.103565 6.726593 6.347395 13.264920 3.918149 5.981853 3.428098 3.457921 2.184935 2.178112 1.092839 10.875920 10.219670 10.079918 10.664912 8.931223 8.473726 8.147864 8.763893 12.547675 12.446302 12.844532 7.276514 6.267949 13.977763 13.744626 12.318479 15.115881 4.349083 2.517715 0.000000 0.3721539 0.0780109 0.0676632 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= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 14436 LenP2D= 43976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.88D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1867.74596216842 -1867.42840185700 0.317560311421 -1868.06391307046 -0.635511213461 -1868.16646783735 -0.102554766889 -1868.26466676050 -0.098198923151 -1868.26963379948 -0.004967038976 -1868.27021687420 -0.000583074725 -1868.27056459607 -0.000347721871 -1868.27058626828 -0.000021672207 -1868.27058881533 -0.000002547045 -1868.27045675657 0.000132058757 -1868.27045978441 -0.000003027841 -1868.27045801262 0.000001771786 -1868.27046029913 -0.000002286502 -1868.27046036655 -0.000000067424 -1868.27046036812 -0.000000001568 -1868.27046036857 -0.000000000453 -1868.27046036849 0.000000000087 -1868.27046036861 -0.000000000123 -1868.27046037 19 1.862741749358e+03 -9.041988518366e+03 2.987772266899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. 1.10481352e+00 -1.43913059e+00 1.38427767e+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 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000836863 -0.044058587 0.002731750 -0.032188180 0.019489225 -0.009016916 0.020694257 0.023693240 -0.023996322 -0.013461242 0.003403656 -0.043785795 0.034823935 0.029340119 0.007589414 0.002148903 -0.008405475 0.004508907 -0.015943136 0.012460126 -0.001346615 -0.047167184 -0.006718602 0.014111671 -0.011268869 -0.009212720 0.001670772 -0.004833885 -0.008312157 -0.000170666 -0.004119951 -0.002601666 -0.005146263 0.002420862 -0.002090353 -0.004362039 0.011697646 -0.001571976 0.002342315 -0.003632003 -0.013681277 0.002603285 0.041213265 -0.014890453 0.014585154 0.007016422 0.013053942 0.004319507 -0.006651319 -0.007033874 0.001841671 0.025480872 0.005392480 0.003262063 0.006118331 -0.023856541 0.000919840 -0.005526005 0.006904033 -0.001137476 0.007622971 -0.010618689 0.002794823 -0.005780318 0.002478247 -0.001670683 -0.002562286 0.034431373 -0.002152396 -0.011107637 -0.009251509 -0.001923357 0.007428850 -0.001816356 0.002457640 -0.001820445 0.013821991 0.001402773 -0.002391591 0.013299807 -0.002107959 0.004612425 -0.002641780 -0.003082685 0.006146966 -0.008499377 0.003765064 -0.003809524 0.004153675 0.003799783 -0.006222110 0.003688408 -0.000233840 0.004856855 -0.008329082 -0.002565849 0.002187810 -0.004525256 -0.003359359 0.000781171 0.013688276 0.001503623 -0.014369513 0.001036706 0.007443362 0.001983989 0.004032114 0.006519676 -0.002283750 -0.004042633 0.005878589 0.003435057 -0.001309821 0.007930136 0.000661575 -0.000479123 -0.006247451 -0.005826782 -0.004223806 -0.000471555 0.011355541 -0.001758002 0.010206643 0.004991678 -0.003089066 0.000408303 -0.004718504 0.002797990 -0.001319915 -0.002832007 -0.004147227 -0.000499623 0.047167184 0.012417932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1868.30309260089 -1868.30313834327 -0.000045742372 -1868.30313842241 -0.000000079144 -1868.30313864612 -0.000000223714 -1868.30313869576 -0.000000049636 -1868.30313870415 -0.000000008390 -1868.30313870466 -0.000000000508 -1868.30313870479 -0.000000000132 -1868.30313870478 0.000000000011 -1868.30313870 9 1.861160091312e+03 -8.967564520711e+03 2.951602620173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708074 -88.121768 -18.769965 -18.763001 -18.743889 -14.078313 -14.048556 -14.008285 -10.038131 -10.014575 -9.978644 -9.977140 -9.972262 -9.958837 -9.958460 -9.957315 -9.942418 -9.940357 -9.935984 -9.934671 -9.934182 -9.928050 -9.926889 -9.892813 -9.187096 -7.723119 -7.012916 -6.999055 -6.998791 -5.745275 -5.741373 -5.733292 -0.987630 -0.961138 -0.930238 -0.913423 -0.884920 -0.845333 -0.819535 -0.784617 -0.745609 -0.721760 -0.715886 -0.709680 -0.686920 -0.662360 -0.659398 -0.618932 -0.608365 -0.592893 -0.572572 -0.560549 -0.534267 -0.523874 -0.504784 -0.487166 -0.479019 -0.468944 -0.464900 -0.441955 -0.440578 -0.435187 -0.432411 -0.426963 -0.420503 -0.415998 -0.412612 -0.404213 -0.398728 -0.390368 -0.381611 -0.376485 -0.370664 -0.364585 -0.361421 -0.359316 -0.351717 -0.344719 -0.338559 -0.330972 -0.328815 -0.327426 -0.322443 -0.316320 -0.313470 -0.310836 -0.286311 -0.281177 -0.274727 -0.258852 -0.243899 -0.228873 -0.224732 -0.219104 -0.215893 -0.202888 -0.183525 -0.063278 -0.051598 -0.036868 -0.031724 -0.026485 -0.019661 0.022240 0.033207 0.051950 0.062947 0.064462 0.076360 0.080923 0.084829 0.089141 0.090820 0.104194 0.106348 0.107870 0.115543 0.119966 0.123609 0.125695 0.133593 0.138764 0.142047 0.145245 0.150305 0.154849 0.160293 0.163204 0.169676 0.177910 0.180746 0.182875 0.188197 0.191514 0.193834 0.201866 0.206427 0.209882 0.211022 0.220914 0.228457 0.232695 0.247465 0.252482 0.260817 0.266255 0.267866 0.271947 0.276229 0.285069 0.293050 0.298301 0.306046 0.315213 0.317258 0.321240 0.336070 0.336325 0.340597 0.344896 0.348183 0.349367 0.354902 0.358551 0.364689 0.368255 0.375037 0.381053 0.389898 0.392712 0.394845 0.405671 0.412709 0.413434 0.415175 0.428368 0.431621 0.441921 0.453773 0.463864 0.476401 0.477444 0.482255 0.491693 0.497046 0.503449 0.506790 0.514466 0.530161 0.537398 0.541972 0.581218 0.583696 0.591167 0.592811 0.609438 0.620288 0.623564 0.631780 0.669962 0.672169 0.675999 0.679978 0.685261 0.690617 0.704960 0.717821 0.734581 0.771521 0.781434 0.787755 0.789349 0.805665 0.818476 0.829847 0.838795 0.850862 0.861616 0.878290 0.882276 0.884828 0.891897 0.905823 0.926548 0.929846 0.939486 0.941960 0.955920 0.967499 0.979115 0.991298 1.006074 1.010366 1.019858 1.033738 1.040730 1.052203 1.062807 1.074210 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97463 1.01024 1.08809 0.92997 1.80329 1.78162 1.80262 0.22726 0.22896 0.22786 0.93030 0.65435 0.91591 0.97075 0.56506 0.98231 0.74110 1.22725 0.97921 1.00572 1.09327 0.87801 1.79318 1.79337 1.80783 0.21115 0.21125 0.20929 0.63669 0.64022 0.82035 0.44632 0.40846 0.86339 1.13237 0.85947 0.94509 0.92143 0.98380 1.18137 1.26732 0.23464 0.45247 0.47815 1.13252 0.85917 0.97245 0.86812 1.22183 1.07609 1.07791 0.40124 0.39350 0.25737 1.13254 0.85915 0.97871 0.85001 1.14708 1.15275 1.07432 0.31227 0.29782 0.38108 1.15939 0.83092 0.82784 0.75510 0.90113 1.20120 0.91105 0.07434 0.39001 0.05089 1.15920 0.83109 0.82048 0.68919 0.97934 1.13939 0.95944 0.11001 0.36034 0.07647 1.15915 0.83103 0.81972 0.71233 0.97498 0.96018 1.16158 0.15198 0.03901 0.39943 1.17433 0.81418 0.73203 0.62574 0.86494 0.89683 0.87272 0.06077 0.17152 0.12760 1.17433 0.81419 0.73298 0.62576 0.87365 0.92889 0.82974 0.09065 0.19604 0.09651 1.17429 0.81419 0.73128 0.65937 0.88083 0.94742 0.81708 0.06907 0.20280 0.10491 1.17428 0.81418 0.73139 0.64599 0.87826 0.91012 0.85825 0.07584 0.16364 0.13569 1.17434 0.81415 0.73526 0.62508 0.79516 0.91324 0.92567 0.03065 0.18356 0.14276 1.17449 0.81409 0.74793 0.52549 0.75832 0.83482 0.93137 0.02531 0.06071 0.18536 1.17453 0.81421 0.78941 0.22768 0.84040 0.76656 0.87776 0.05442 0.14757 0.04922 1.17424 0.81417 0.72764 0.70952 0.78538 0.96390 0.91822 0.11258 0.19642 0.15072 1.17425 0.81435 0.72736 0.67660 0.92687 0.87113 0.91636 0.24762 0.13769 0.20760 1.17433 0.81402 0.76785 0.23472 0.84880 0.91169 0.83384 -0.16812 -0.30316 0.15799 1.17453 0.81416 0.78265 0.40455 0.86087 0.84619 0.78180 0.12543 0.10637 0.19454 1.17432 0.81395 0.73301 0.72761 0.93232 0.83146 0.84758 0.13228 -0.00826 0.27206 1.17428 0.81407 0.74759 0.51144 0.92991 0.89772 0.81874 0.11551 0.03724 0.23638 1.17436 0.81412 0.75302 0.52806 0.92463 0.91114 0.78249 0.11672 0.01031 0.21907 1.17449 0.81396 0.74812 0.66000 0.94553 0.74859 0.83997 -0.01447 -0.06106 0.23919 1.17436 0.81413 0.75177 0.52811 0.91613 0.91019 0.79498 0.09384 0.04671 0.22531 0.51568 0.27095 0.50857 0.29246 0.50970 0.28580 0.51483 0.26272 0.51112 0.25951 0.51861 0.25008 0.50517 0.23319 0.51177 0.26498 0.51358 0.27674 0.51073 0.26707 0.51965 0.29461 0.50320 0.21156 0.50939 0.23572 0.51064 0.28416 0.50765 0.26905 0.50491 0.25303 0.48941 0.16912 0.51086 0.21890 0.51253 0.23677 0.51057 0.22920 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 Cl S O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.061079 0.233932 -0.456108 -0.260202 -0.185749 -0.101872 -0.124956 -0.209382 -0.340651 -0.362747 -0.401240 -0.387658 -0.339864 -0.057881 0.258226 -0.552759 -0.699819 0.728047 -0.091107 -0.456324 -0.282886 -0.233910 -0.094301 -0.255514 0.213363 0.198972 0.204497 0.222443 0.229361 0.231304 0.261646 0.223252 0.209675 0.222197 0.185742 0.285240 0.254892 0.205204 0.223303 0.242059 0.341479 0.270244 0.250703 0.260228 0.00000 1.38274751e+00 -1.33566226e+00 1.21417619e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5146 -3.3949 3.0861 5.7794 -136.1965 -175.9966 -154.9146 -11.2934 7.1504 -1.5865 19.5061 -20.2940 0.7880 -11.2934 7.1504 -1.5865 81.5973 2.0210 0.1816 73.0968 -59.0860 29.1405 84.3568 8.0640 -13.8122 -1.9736 -14388.0111 -3174.1760 -668.7450 -762.0757 654.9035 -52.5128 -104.1837 -119.7014 -62.5256 -3430.7016 -2710.1852 -613.1026 -52.7968 -22.2109 -31.7106 0 -1868.3031387 4.811E-9 3.063E-5 14.5022761,-15.0880997,0.5858235,-8.3963358,5.316165,-1.1795013 C01 [X(C16H20Cl1N3O3S1)] 1.3827475 -1.3356623 1.2141762 @ 0.000001637 -0.000040152 -0.000001435 -0.000027862 -0.000008700 -0.000001092 0.000070555 0.000080308 0.000001628 -0.000032494 0.000015204 -0.000003249 -0.000064819 -0.000056085 -0.000017197 0.000077663 -0.000024301 -0.000035902 -0.000052858 -0.000010815 0.000005319 0.000063373 0.000074662 0.000014525 -0.000001646 -0.000016746 0.000029641 -0.000010788 0.000018638 0.000004135 0.000051197 0.000029931 -0.000029931 0.000011164 0.000004866 0.000013428 -0.000092530 -0.000023280 0.000056129 -0.000072198 -0.000055399 0.000007633 -0.000025837 0.000029133 -0.000006597 0.000010371 -0.000015934 -0.000044299 -0.000028444 0.000010962 0.000041622 -0.000104524 -0.000041854 -0.000037671 0.000089049 0.000033667 0.000050198 0.000085322 0.000026959 0.000015555 0.000010152 -0.000007825 0.000013339 -0.000030965 -0.000000286 0.000006701 0.000005674 0.000051774 0.000000871 -0.000012550 -0.000015728 0.000006126 0.000007929 0.000000630 0.000004492 0.000001695 0.000000387 0.000000942 -0.000001538 0.000006835 0.000000489 0.000003924 0.000001995 -0.000001980 0.000009738 -0.000012664 0.000010221 -0.000000493 -0.000017620 0.000007319 0.000005843 -0.000000118 0.000007032 0.000000313 -0.000007924 -0.000000366 0.000020642 -0.000011813 -0.000004660 0.000018837 0.000029091 -0.000020167 0.000002155 -0.000001405 -0.000010896 0.000017218 -0.000000126 0.000024443 -0.000000358 -0.000003576 -0.000001748 -0.000003981 -0.000016975 -0.000019641 0.000021168 -0.000001056 -0.000026252 -0.000002322 -0.000016690 -0.000019058 -0.000015384 -0.000016185 -0.000030298 -0.000001669 -0.000006901 -0.000005355 0.000001943 0.000007484 0.000000608 -0.000004304 0.000007631 -0.000004604 349.70749999999975 AuxInfo=1/0/N:17,24,22,9,10,11,12,21,13,16,14,23,18,20,15,19,1,6,7,8,3,4,5,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:44ClSOO1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s13;s4s7;s8s15;s14;s8;s2s5s8;s2s18;s18;s20;s1s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s3;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000036157 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.70749999999975 0 1 AuxInfo=1/0/N:17,24,22,9,10,11,12,21,13,16,14,23,18,20,15,19,1,6,7,8,3,4,5,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:44ClSOO1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s13;s4s7;s8s15;s14;s8;s2s5s8;s2s18;s18;s20;s1s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s3;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25206.inp" -scrdir="/scratch/" chk=000036157-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036157 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 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000061 0.105823 0.024669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2286.4987406706 296 680 296 97 97 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 44 44 44 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 0 349.70749999999975 AuxInfo=1/0/N:17,24,22,9,10,11,12,21,13,16,14,23,18,20,15,19,1,6,7,8,3,4,5,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:44ClSOO1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s13;s4s7;s8s15;s14;s8;s2s5s8;s2s18;s18;s20;s1s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s3;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406313 0.000000 12.793203 12.080577 0.000000 5.590630 4.669626 8.562434 0.000000 7.630625 2.788943 9.664630 4.020296 0.000000 9.188527 8.791163 3.728276 4.908507 6.746717 0.000000 6.529935 6.241764 6.553269 2.331239 4.745523 2.878535 0.000000 5.294400 2.676709 9.839111 2.756829 2.368123 6.424901 3.752617 0.000000 8.767180 7.912142 4.371006 4.630966 5.721296 1.482188 2.479955 5.520245 0.000000 8.644106 8.175861 4.846722 3.957371 6.378661 1.486131 2.480173 5.970288 2.437147 0.000000 7.265474 6.987363 5.781113 3.713890 5.170595 2.484009 1.478190 4.410429 1.544890 2.902194 0.000000 7.119024 7.293506 6.149841 2.817654 5.903548 2.482247 1.481579 4.974897 2.900165 1.540095 2.477310 0.000000 10.671295 9.950620 2.380494 6.212773 7.709708 1.483968 4.309197 7.704199 2.474435 2.484293 3.825910 3.827758 0.000000 11.379635 11.083798 1.478516 7.415167 8.814885 2.513405 5.295158 8.712014 3.218771 3.794436 4.486200 4.917883 1.542247 0.000000 5.778871 4.905491 7.801333 1.266921 3.742966 4.171769 1.385394 2.495546 3.623758 3.566613 2.558188 2.479489 5.534375 6.606619 0.000000 5.672535 4.084882 8.478420 2.459688 2.865051 5.084098 2.497121 1.462353 4.121990 4.813203 2.959410 3.881278 6.387518 7.311264 1.555518 0.000000 11.282681 11.806556 2.500911 7.806760 9.756976 3.109498 5.694109 9.321634 4.075855 4.186839 4.997173 5.085190 2.562840 1.535587 7.071656 7.910497 0.000000 4.085449 2.687396 10.912897 3.175877 3.584387 7.359377 4.522521 1.408617 6.579928 6.802364 5.309065 5.591556 8.723504 9.704506 3.245665 2.536587 10.150701 0.000000 6.478726 1.876025 10.249526 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4.226120 9.143840 9.083024 7.759148 7.691393 11.189225 12.131175 5.703634 5.271610 12.359135 2.825471 4.926583 2.431539 2.475788 1.415349 1.409816 0.000000 9.382829 8.635380 3.988596 5.633936 6.365726 2.123230 3.424959 6.227175 1.104876 3.396206 2.170078 3.895360 2.668962 2.876597 4.543537 4.802408 3.824047 7.297623 6.784896 8.558058 7.420367 9.756467 8.775274 9.857850 0.000000 9.124810 7.429505 4.677091 4.547548 5.029749 2.161343 2.785251 5.264419 1.120136 2.731819 2.183472 3.326435 2.819915 3.797073 3.614129 3.992183 4.885029 6.466750 5.581591 7.588675 6.854516 8.866626 8.242530 9.162843 1.796393 0.000000 9.000217 7.724466 5.147746 3.824429 5.802321 2.168193 2.787729 5.757806 2.739103 1.118394 3.333326 2.177928 2.832868 4.321052 3.555891 4.735934 4.983800 6.704482 6.129431 7.744629 6.978251 8.880009 8.218582 9.099163 3.749941 2.556271 0.000000 9.185670 9.060585 4.837294 4.666755 7.377971 2.117127 3.426247 6.916311 3.389177 1.104806 3.892609 2.167585 2.673265 3.894895 4.469298 5.815873 4.010019 7.649627 7.531883 8.792917 7.613210 9.783905 8.743314 9.766423 4.222050 3.739582 1.798385 0.000000 7.108737 7.739127 5.853559 4.328908 6.133395 2.750921 2.116760 5.085209 2.171031 3.325487 1.108462 2.771237 4.080557 4.441972 3.245788 3.662308 4.644252 5.783471 6.081632 7.175846 5.521025 8.170240 6.764930 7.993513 2.464445 3.092471 4.028220 4.126292 0.000000 7.160787 6.452464 6.426406 3.959577 4.579630 3.432645 2.135122 3.910194 2.176714 3.886895 1.100829 3.429228 4.637629 5.213538 2.697920 2.469947 5.853234 4.899863 4.685827 6.189722 5.032976 7.352235 6.402748 7.447704 2.510296 2.477155 4.126265 4.926444 1.791640 0.000000 6.859745 6.950043 7.016466 2.309072 5.853638 3.445435 2.098495 4.876562 3.875533 2.194835 3.402473 1.101671 4.663996 5.868346 2.508441 4.056558 6.014581 5.351240 5.656153 6.449533 5.260039 7.328988 6.307482 7.271010 4.920619 4.102779 2.478854 2.557945 3.763096 4.220792 0.000000 6.941797 8.024001 6.246174 3.540487 6.789955 2.758058 2.117095 5.600074 3.329668 2.173767 2.773509 1.107776 4.091819 4.908963 3.175589 4.472247 4.753936 6.049146 6.593698 7.339561 5.673072 8.180838 6.731412 7.915013 4.138901 4.027713 3.091543 2.463812 2.606930 3.782087 1.802577 0.000000 11.039753 10.441051 2.664372 6.470530 8.307624 2.116781 4.795658 8.269559 3.387980 2.541173 4.593177 3.994281 1.105627 2.155827 5.982704 7.021418 2.726135 9.223416 8.733419 10.391749 9.302989 11.513524 10.545783 11.589469 3.732880 3.672347 2.870982 2.273396 4.813944 5.497670 4.660309 4.224528 0.000000 11.155175 9.771457 2.476127 6.411749 7.354933 2.170587 4.649639 7.688981 2.644030 3.000656 4.146061 4.381613 1.115021 2.166125 5.723474 6.434051 3.497198 8.826626 7.972951 9.946843 9.107613 11.186852 10.448387 11.421619 2.792268 2.551089 2.940487 3.353048 4.625111 4.772937 5.138013 4.856496 1.785590 0.000000 11.120324 10.786138 2.122848 7.410681 8.479347 2.727647 5.176808 8.374861 2.908701 4.183662 4.108772 5.102316 2.181085 1.112785 6.457370 6.943128 2.172900 9.393552 8.939554 10.680088 9.401410 11.842889 10.708379 11.859851 2.218924 3.542742 4.696102 4.527124 4.027157 4.661164 6.133758 5.092633 3.078214 2.563678 0.000000 6.740308 4.319537 8.027969 3.159167 2.380619 4.914938 2.813903 2.068858 3.764491 4.822371 2.921601 4.217926 6.063045 6.976937 2.194096 1.104661 7.768611 3.385560 2.489667 4.415143 4.100124 5.736420 5.480168 6.189171 4.353340 3.409945 4.601468 5.895323 3.809730 2.238625 4.519155 4.921206 6.784631 5.938961 6.546938 0.000000 5.245755 4.713968 8.620950 3.198342 3.747872 5.290241 2.785306 2.106836 4.272539 5.225214 2.899501 4.199380 6.642835 7.369339 2.207135 1.106152 7.851573 2.775292 3.273983 4.102772 2.897620 5.170944 4.261845 5.238629 4.777167 4.377887 5.354009 6.208073 3.313988 2.276069 4.531353 4.543373 7.346718 6.796685 6.894522 1.791601 0.000000 11.887769 12.625270 2.849694 8.730458 10.558260 4.074596 6.543661 10.092180 4.838355 5.240046 5.697848 6.044033 3.528634 2.199348 7.925299 8.653306 1.106994 10.907787 10.850730 12.264717 10.647028 13.287448 11.820636 13.085239 4.378798 5.679844 6.042982 5.101954 5.226996 6.459272 7.009278 5.630929 3.772374 4.344491 2.492325 8.494410 8.489607 0.000000 11.783728 12.318277 2.713553 8.139870 10.308933 3.568310 6.196645 9.899353 4.769354 4.346905 5.715904 5.357885 2.852198 2.180843 7.548153 8.535892 1.105534 10.702241 10.599622 12.001715 10.494077 13.015992 11.650279 12.857184 4.689970 5.481861 5.101528 3.896817 5.425851 6.649063 6.156604 5.037362 2.565244 3.781177 3.093181 8.430644 8.565525 1.794774 0.000000 10.251751 11.162048 3.441358 7.071415 9.285383 2.747142 4.959965 8.617776 3.707054 3.726887 4.327975 4.341330 2.770231 2.170065 6.342956 7.215591 1.104614 9.347248 9.454740 10.703678 9.038210 11.677410 10.182085 11.441956 3.588123 4.662760 4.680286 3.606469 3.826307 5.242605 5.292049 3.852158 2.995146 3.822319 2.543607 7.201257 7.088443 1.792983 1.795260 0.000000 13.380545 12.911693 0.990387 9.388329 10.500663 4.499208 7.300159 10.611031 5.097156 5.683589 6.433247 6.910025 3.257754 2.029299 8.584980 9.218137 2.613842 11.661037 11.068615 12.909779 11.700740 14.089715 12.997235 14.134871 4.574408 5.496202 6.071456 5.634380 6.378502 7.050989 7.815220 6.893064 3.518085 3.440022 2.460062 8.780204 9.274076 2.562987 2.850122 3.658071 0.000000 2.903132 4.877555 10.214701 3.220991 5.170429 6.609493 3.833568 2.829059 6.010398 6.172381 4.523798 4.745291 8.079368 8.856898 3.030564 2.819064 9.007808 2.193998 4.207064 3.461236 1.092205 3.953363 2.176647 3.458942 6.654570 6.277502 6.440321 6.909999 4.589230 4.345403 4.680396 4.810301 8.561262 8.443418 8.550393 3.896753 2.422427 9.676883 9.580566 8.071759 10.857841 0.000000 4.968694 3.110386 14.261987 6.035279 5.754160 10.689778 7.859076 4.542893 9.972314 9.954835 8.753059 8.737749 12.021578 13.093478 6.519339 5.920618 13.531255 3.455054 4.600012 2.179165 3.955550 1.093832 3.426875 2.177999 10.718531 9.750029 9.731685 10.698969 9.217319 8.330183 8.244695 9.193253 12.428835 12.067406 12.823293 6.589162 6.172551 14.319592 14.014289 12.711687 15.047432 5.047079 0.000000 2.916236 5.071407 14.414460 6.277709 7.229244 10.736862 7.874540 5.318725 10.165707 10.031980 8.759441 8.606529 12.177145 13.103564 6.726592 6.347395 13.264920 3.918150 5.981853 3.428098 3.457921 2.184935 2.178112 1.092840 10.875920 10.219669 10.079918 10.664912 8.931223 8.473725 8.147865 8.763894 12.547675 12.446302 12.844531 7.276514 6.267948 13.977763 13.744626 12.318479 15.115881 4.349083 2.517716 0.000000 C16H20ClN3O3S 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 0 349.70749999999975 AuxInfo=1/0/N:17,24,22,9,10,11,12,21,13,16,14,23,18,20,15,19,1,6,7,8,3,4,5,2/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:44ClSOO1O1NNNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7s9;s7s10;s6;s3s13;s4s7;s8s15;s14;s8;s2s5s8;s2s18;s18;s20;s1s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s3;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3721539 0.0780109 0.0676632 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= 18528 NPrTT= 92368 LenC2= 14436 LenP2D= 43976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.88D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1867.79836104575 -1867.04509825537 0.753262790378 -1868.04539748154 -1.000299226171 -1868.14041015259 -0.095012671054 -1868.25974238400 -0.119332231401 -1868.29594475701 -0.036202373016 -1868.30172057846 -0.005775821444 -1868.30271103793 -0.000990459479 -1868.30282093185 -0.000109893917 -1868.30282904816 -0.000008116311 -1868.30306793281 -0.000238884646 -1868.30306860873 -0.000000675922 -1868.30306765934 0.000000949392 -1868.30307129886 -0.000003639521 -1868.30307160765 -0.000000308794 -1868.30307161518 -0.000000007522 -1868.30307161565 -0.000000000475 -1868.30307161573 -0.000000000082 -1868.30307161576 -0.000000000027 -1868.30307162 19 1.861160483009e+03 -8.967565228691e+03 2.951602933396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.73D+02 9.55D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.59D+02 3.28D+00. 132 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.93D-01 1.55D-01. 132 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.56D-03 6.16D-03. 91 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.61D-07 4.51D-05. 11 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.66D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.20D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.780 -12.278 250.607 -21.600 -3.165 144.533 487.475 -38.644 496.467 -68.393 -12.131 258.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6604.300S Fri May 5 06:14:36 2017 -100.70807 -88.12177 -18.76996 -18.76300 -18.74389 -14.07832 -14.04855 -14.00826 -10.03813 -10.01457 -9.97864 -9.97714 -9.97226 -9.95884 -9.95846 -9.95732 -9.94241 -9.94036 -9.93598 -9.93467 -9.93418 -9.92805 -9.92688 -9.89281 -9.18709 -7.72312 -7.01291 -6.99905 -6.99879 -5.74528 -5.74138 -5.73330 -0.98763 -0.96114 -0.93024 -0.91342 -0.88492 -0.84533 -0.81953 -0.78462 -0.74561 -0.72176 -0.71588 -0.70968 -0.68692 -0.66236 -0.65940 -0.61893 -0.60836 -0.59289 -0.57257 -0.56055 -0.53427 -0.52387 -0.50478 -0.48716 -0.47902 -0.46894 -0.46490 -0.44195 -0.44058 -0.43518 -0.43241 -0.42696 -0.42050 -0.41600 -0.41261 -0.40421 -0.39873 -0.39036 -0.38161 -0.37648 -0.37066 -0.36458 -0.36142 -0.35931 -0.35172 -0.34472 -0.33856 -0.33097 -0.32882 -0.32742 -0.32244 -0.31632 -0.31347 -0.31083 -0.28631 -0.28118 -0.27473 -0.25885 -0.24390 -0.22887 -0.22473 -0.21911 -0.21589 -0.20289 -0.18352 -0.06328 -0.05160 -0.03686 -0.03172 -0.02649 -0.01966 0.02224 0.03321 0.05195 0.06295 0.06447 0.07636 0.08092 0.08483 0.08914 0.09082 0.10419 0.10635 0.10787 0.11555 0.11997 0.12362 0.12570 0.13360 0.13877 0.14204 0.14525 0.15030 0.15485 0.16030 0.16321 0.16967 0.17791 0.18075 0.18287 0.18819 0.19152 0.19384 0.20187 0.20643 0.20988 0.21102 0.22092 0.22846 0.23270 0.24745 0.25249 0.26082 0.26627 0.26787 0.27195 0.27623 0.28508 0.29304 0.29831 0.30605 0.31521 0.31728 0.32124 0.33608 0.33633 0.34059 0.34490 0.34817 0.34937 0.35491 0.35855 0.36469 0.36826 0.37504 0.38106 0.38990 0.39270 0.39486 0.40569 0.41271 0.41343 0.41518 0.42838 0.43164 0.44192 0.45379 0.46387 0.47641 0.47745 0.48226 0.49170 0.49706 0.50345 0.50680 0.51447 0.53017 0.53742 0.54197 0.58124 0.58369 0.59117 0.59283 0.60944 0.62028 0.62357 0.63178 0.66996 0.67217 0.67602 0.67999 0.68526 0.69064 0.70495 0.71783 0.73457 0.77154 0.78144 0.78776 0.78936 0.80567 0.81849 0.82984 0.83881 0.85087 0.86161 0.87830 0.88229 0.88483 0.89191 0.90583 0.92655 0.92985 0.93949 0.94196 0.95591 0.96750 0.97912 0.99130 1.00608 1.01036 1.01986 1.03375 1.04074 1.05222 1.06280 1.07421 1.07490 1.09461 1.10558 1.12510 1.12755 1.14089 1.15147 1.16928 1.17716 1.18612 1.19643 1.22472 1.26255 1.27774 1.29216 1.31758 1.34354 1.41468 1.45577 1.49107 1.51936 1.54146 1.64126 1.67207 1.73433 5.08895 5.11064 5.20958 5.87036 5.90400 5.90661 7.49525 8.81654 22.25448 22.39884 22.40747 22.46349 22.50290 22.50741 22.55288 22.56069 22.57537 22.58912 22.62342 22.63834 22.64465 22.65131 22.67319 22.76306 31.48599 31.50855 31.52401 41.49534 41.51798 41.56611 191.76705 217.71964 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 Cl S O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.061078 0.234057 -0.456134 -0.260247 -0.185752 -0.101866 -0.124966 -0.209382 -0.340601 -0.362613 -0.401282 -0.387763 -0.339682 -0.057903 0.258332 -0.552790 -0.699799 0.728149 -0.091175 -0.456374 -0.282920 -0.233906 -0.094337 -0.255528 0.213352 0.198923 0.204452 0.222416 0.229358 0.231329 0.261669 0.223253 0.209654 0.222130 0.185749 0.285232 0.254892 0.205190 0.223294 0.242048 0.341477 0.270218 0.250696 0.260230 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 Cl S O O O N N N C C C C C C C C C C C C C C C C -0.061078 0.234057 -0.114657 -0.260247 -0.185752 -0.101866 -0.124966 -0.209382 0.071673 0.064255 0.059406 0.097159 0.092102 0.127845 0.258332 -0.012666 -0.029266 0.728149 -0.091175 -0.456374 -0.012702 0.016790 -0.094337 0.004702 0.00000 1.38630121e+00 1.27550934e+00 -1.27329687e+00 3.00779858e+02 -1.22779932e+01 2.50606606e+02 -2.16001315e+01 -3.16544472e+00 1.44532524e+02 -6.6580 -4.3963 0.0019 0.0022 0.0023 4.1536 9.8823 21.1851 33.4621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0329 21.1111 33.3773 35.7806 42.2554 63.2198 71.2920 83.4595 92.2739 125.4494 152.2978 169.1088 187.0834 204.3795 220.1186 240.5824 276.8233 284.0359 292.2272 306.6085 314.5939 315.9717 334.6641 350.0444 362.8100 370.8863 402.6014 419.2492 432.1344 435.9992 442.8456 461.1230 466.4272 478.3328 542.7659 545.9771 567.7841 569.8863 597.8402 611.9008 648.5267 683.9920 711.0062 725.5067 767.3053 783.3244 800.7056 827.1130 837.0542 848.8846 862.7931 892.0380 909.9256 927.6380 935.9990 958.1121 966.0524 1000.3732 1026.3065 1041.4862 1048.1494 1060.0554 1062.4155 1074.3608 1076.7645 1081.8216 1103.7820 1138.4442 1144.5291 1153.5282 1173.0436 1194.0014 1197.7528 1218.6249 1240.8603 1254.9736 1259.6381 1282.8432 1292.3632 1300.9793 1313.5990 1318.2729 1332.7932 1337.2270 1339.2406 1352.1015 1359.1376 1372.2116 1381.8249 1389.2533 1397.9024 1416.4896 1430.2977 1451.6976 1456.3094 1458.3848 1462.7899 1463.7014 1467.1737 1471.8973 1474.6536 1478.0778 1580.3289 1600.6083 1606.2920 1666.2031 2859.7922 2877.2768 2915.2629 2938.8349 2974.9098 2982.9308 2991.7299 2998.1631 3041.0368 3044.9789 3048.0456 3064.9309 3069.7571 3088.5759 3095.6993 3097.5796 3159.3410 3179.3651 3183.8797 3567.6314 7.4906 4.4766 4.7558 5.9269 4.2539 4.2726 5.4786 9.1557 5.9510 9.8850 3.7781 5.7634 6.6975 3.1282 3.0437 1.1446 2.8783 1.1793 7.1725 7.4685 3.2258 2.6244 2.6635 4.2776 4.5850 5.8325 2.3978 3.0236 3.1861 2.3075 5.3702 8.6151 2.7667 4.7548 3.2537 7.6543 5.9252 5.3549 3.7253 4.6699 3.2773 7.0899 4.0445 7.8683 4.3146 4.3840 1.3233 2.6316 1.6023 1.5482 4.9034 1.7743 2.7075 2.1475 1.3425 2.1324 2.9077 2.4062 4.6601 2.6410 1.8047 1.6633 3.8171 1.7790 2.2463 2.0694 2.4358 1.5470 2.4615 2.9355 2.2851 2.1164 1.0723 1.5170 1.7685 1.2509 1.3718 1.3132 1.4047 1.5362 1.2878 2.5875 1.3274 1.4699 1.4976 1.3806 1.3324 1.3117 1.4453 9.4848 1.5507 2.1739 2.8286 1.2632 1.0932 1.1584 1.6323 1.1958 1.1296 1.3136 1.0860 1.0813 8.3569 7.8720 8.3359 11.5550 1.0709 1.0698 1.0687 1.0830 1.0362 1.0677 1.0660 1.0604 1.0902 1.0914 1.0908 1.1010 1.0988 1.0992 1.0940 1.0970 1.0896 1.0931 1.0966 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