Gaussian 09 GINC-KIMIK2025 CBGUSER 000131501 EM64L-G09RevD.01 16-Jul-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 383.2917031999997 0 1 AuxInfo=1/0/N:28,26,15,16,13,14,22,25,19,21,17,10,24,18,12,11,23,20,27,2,9,8,6,7,3,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1,27.1/rA:45SFO1OO1NNNN2C3C3C3CCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6s10;s7s10;s6;s6;s8s13;s8s14;s7;s9s10s17;s12;s1s7;s2s11;s19s21;s3s19;s20s23;s1s17;s8;s4s5s24;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s25;s26;s26;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22119.inp" -scrdir="/scratch/" chk=000131501.chk nprocshared=4 mem=7GB #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 000131501 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 32 19 16 16 16 14 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 1 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 21 22 23 24 25 26 26 26 28 28 28 20 25 21 23 27 45 27 11 13 14 12 17 20 15 16 26 18 28 11 12 18 21 19 15 29 30 16 31 32 33 34 35 36 18 25 22 23 24 22 37 24 27 38 39 40 41 42 43 44 1.7775 1.8323 1.3426 1.2252 1.3489 0.981 1.2166 1.3993 1.4662 1.4684 1.3656 1.3581 1.3484 1.4679 1.4681 1.4625 1.2828 1.4593 1.372 1.3907 1.5068 1.4166 1.3706 1.5307 1.097 1.097 1.5304 1.0974 1.0971 1.0968 1.0985 1.0985 1.0968 1.5134 1.3418 1.3856 1.5026 1.3498 1.4253 1.0855 1.5517 1.4667 1.0787 1.0957 1.0957 1.096 1.0956 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 20 27 11 11 13 12 12 17 15 15 16 18 11 11 12 6 6 10 7 7 10 6 6 6 15 15 29 6 6 6 16 16 31 8 8 8 13 13 33 8 8 8 14 14 35 7 7 18 9 9 10 12 12 22 1 1 7 2 2 11 19 19 21 3 3 19 20 20 23 1 1 17 8 8 8 39 39 40 4 4 5 9 9 9 42 42 43 1 4 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 27 27 27 28 28 28 28 28 28 25 45 13 14 14 17 20 20 16 26 26 28 12 18 18 10 21 21 10 19 19 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 18 25 25 10 17 17 22 23 23 7 24 24 11 22 22 21 37 37 19 24 24 23 27 27 17 38 38 39 40 41 40 41 41 5 24 24 42 43 44 43 44 44 88.8994 112.092 119.7315 118.0299 115.635 113.3362 126.3711 120.2926 109.8792 110.5409 110.5247 114.7216 118.5057 136.3731 105.1212 122.1051 120.8979 116.9971 111.0321 122.2212 126.7467 110.5438 110.2507 109.8783 108.6994 109.7826 107.6291 110.5281 109.4151 110.5312 110.2751 108.5894 107.4495 111.073 110.0447 110.653 108.1981 109.4683 107.297 111.0254 110.6783 110.0317 109.5093 108.1962 107.2943 105.0643 111.3516 143.5841 126.5827 127.9712 105.4461 115.8094 115.3393 128.8513 108.081 131.9607 119.9583 119.2009 118.1244 122.6747 119.2664 121.2481 119.4855 119.9061 121.5577 118.5362 117.574 121.517 120.9089 111.3753 120.0618 128.563 110.5194 110.5221 112.2875 106.6292 108.3393 108.3434 126.0272 109.5199 124.4529 108.0338 112.1404 112.1452 106.2335 106.2327 111.6286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 25 25 20 20 45 45 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 17 17 20 20 12 12 20 20 12 12 17 17 16 16 16 26 26 26 15 15 15 26 26 26 15 15 15 16 16 16 28 28 18 18 18 12 12 18 18 11 11 18 18 11 11 12 12 6 6 10 10 7 7 10 10 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 25 25 7 7 18 18 12 12 23 23 12 12 22 22 1 1 7 7 2 2 11 11 3 3 19 19 20 20 23 23 1 1 1 1 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 20 20 25 25 27 27 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 17 17 17 17 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 18 18 28 28 28 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 27 27 27 27 7 24 17 38 5 24 10 21 10 21 15 29 30 15 29 30 16 31 32 16 31 32 10 19 10 19 18 25 18 25 1 24 1 24 13 33 34 13 33 34 14 35 36 14 35 36 39 40 41 39 40 41 10 17 42 43 44 6 21 6 21 7 19 7 19 9 17 9 17 2 22 2 22 22 23 22 23 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 9 10 9 10 1 38 1 38 21 37 21 37 3 24 3 24 23 27 23 27 19 37 19 37 20 27 20 27 4 5 4 5 -0.0221 179.9425 0.0088 -179.9672 0.0254 179.9989 -120.0038 60.0152 89.7137 -90.2672 159.4434 39.2319 -79.2352 -49.5921 -169.8036 71.7293 -158.8836 79.4947 -38.6373 49.6363 -71.9853 169.8827 -0.0283 179.9387 -179.9416 0.0254 0.0315 -179.9471 179.9506 -0.0279 179.9417 -0.0279 0.0339 -179.9357 -60.0278 -179.8199 61.7714 177.7215 57.9294 -60.4794 60.0535 -61.7827 179.8043 -177.6861 60.4777 -57.9352 -60.1633 -177.9622 60.9336 177.9651 60.1662 -60.9379 -179.9965 -0.0137 -179.9802 63.2846 -63.2432 -179.9963 -0.0146 -0.023 179.9587 179.9918 0.0267 0.0109 -179.9542 0.0178 -179.9682 179.9934 0.0075 -0.0249 179.985 179.9931 0.0031 -179.9852 -0.0047 -0.0237 179.9568 53.7842 174.6702 -68.7035 174.9206 -64.1934 52.4329 -67.5938 53.2922 169.9185 -53.819 68.6969 -174.6586 67.2935 -170.1906 -53.5462 -175.2216 -52.7057 63.9387 179.9914 -0.023 -0.0423 179.9434 0.0072 179.9807 -179.9579 0.0156 0.0099 -179.9997 -179.9675 0.0229 179.9175 -0.0102 -0.1051 179.9672 -179.951 -0.0357 0.0102 179.9255 -179.9909 0.0186 -0.0007 -179.9913 -179.9187 0.1654 0.0077 -179.9081 -149.891 30.0831 30.0215 -150.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 21321 NPrTT= 109449 LenC2= 17499 LenP2D= 54158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.81D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00630 0.00690 0.00865 0.00900 0.00957 0.00983 0.01034 0.01285 0.01306 0.01532 0.01659 0.01738 0.01868 0.01891 0.01973 0.02008 0.02024 0.02048 0.02110 0.02177 0.02265 0.02324 0.02367 0.02386 0.02859 0.03079 0.03477 0.04248 0.04284 0.04358 0.04593 0.04815 0.05477 0.05693 0.06153 0.06162 0.06229 0.07090 0.07520 0.07946 0.08738 0.08951 0.09028 0.09085 0.09222 0.09653 0.09914 0.10030 0.12693 0.14800 0.15606 0.15878 0.15984 0.15998 0.16000 0.16004 0.16009 0.16045 0.16116 0.16453 0.17679 0.20981 0.21689 0.22930 0.23585 0.23805 0.24099 0.24674 0.24795 0.24924 0.24946 0.24951 0.24968 0.25003 0.25073 0.25290 0.25708 0.26667 0.26996 0.27743 0.28019 0.29254 0.29762 0.30651 0.31258 0.32337 0.32738 0.33792 0.33829 0.33877 0.33964 0.33986 0.34012 0.34039 0.34042 0.34099 0.34162 0.34164 0.34212 0.34270 0.34306 0.35114 0.35373 0.35775 0.35886 0.36159 0.36449 0.36612 0.36786 0.38051 0.41277 0.42582 0.43827 0.44580 0.46902 0.47300 0.49784 0.50691 0.51255 0.51805 0.53507 0.55056 0.55611 0.56384 0.65693 0.74424 0.90423 0.95177 RFO step: Lambda=-6.44690718D-07. 1 2 3 0.00196621 0.00000249 0.00000000 0.00000188 0.00000114 0.00000114 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 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 A87 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 D122 D123 D124 D125 D126 D127 3.45202 3.50582 2.68015 2.40138 2.62097 1.88392 2.40537 2.61818 2.80727 2.80312 2.61453 2.65075 2.57445 2.79366 2.80050 2.78784 2.48316 2.78906 2.72103 2.68241 2.84599 2.76018 2.63197 2.91534 2.07753 2.09293 2.90443 2.09849 2.07464 2.09056 2.11880 2.11155 2.09050 2.87156 2.60143 2.69146 2.83943 2.65500 2.63532 2.06712 2.85221 2.77393 2.05280 2.08777 2.08758 2.11552 2.08097 2.10037 2.10055 1.56474 1.87879 2.15581 2.14125 1.97337 1.97209 2.18153 2.12813 1.92501 1.96597 1.96463 2.06344 2.02705 2.38751 1.86392 2.18503 2.11513 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1.97210 2.18164 2.12807 1.92486 1.96601 1.96458 2.06381 2.02686 2.38776 1.86386 2.18571 2.11430 1.98300 1.91223 2.08922 2.27985 1.91318 1.91768 1.92412 1.90827 1.90541 1.89498 1.94601 1.87995 1.91917 1.90695 1.89975 1.91178 1.93298 1.90061 1.95312 1.89091 1.90176 1.88280 1.93059 1.96165 1.89726 1.88657 1.89895 1.88749 1.83585 1.91804 2.52908 2.21319 2.22933 1.84026 1.97872 2.09561 2.20885 1.86261 2.32721 2.09326 2.03653 2.02171 2.22258 2.07494 2.10625 2.10129 2.09902 2.16571 2.01842 2.08724 1.99926 2.19656 1.95069 2.06076 2.27173 1.91513 1.91247 1.97753 1.88482 1.88626 1.88517 2.11257 2.03193 2.13868 1.90707 1.94969 1.95355 1.88687 1.88948 1.87501 0.02246 -3.10272 -0.00820 3.13069 0.00073 3.14063 -2.62345 0.53976 0.69829 -2.42169 2.36771 0.27030 -1.81756 -0.93852 -3.03593 1.15939 -2.38227 1.80886 -0.27344 0.92238 -1.16967 3.03121 0.02384 -3.05850 3.10998 0.02764 -0.00670 3.11854 -3.09476 0.03047 -3.11712 0.01069 -0.03569 3.09213 -1.04970 -3.12729 1.07605 3.02241 0.94482 -1.13503 1.01315 -1.09734 3.09707 -3.05817 1.11453 -0.97424 -1.01358 -3.08027 1.09632 3.07993 1.01324 -1.09336 3.10144 -0.00506 -3.10153 1.09465 -1.00884 -3.13557 -0.01417 0.12722 -3.03457 -3.08513 -0.01136 -0.03007 3.04369 -0.05959 3.05321 -3.08756 0.02523 0.08345 -3.13561 -3.03887 0.02525 3.09461 -0.04638 0.02661 -3.11439 0.99802 3.08146 -1.15759 3.10116 -1.09859 0.94555 -1.11126 0.97218 3.01632 -0.94323 1.21127 -3.02613 1.13281 -2.99588 -0.95010 -3.06337 -0.90887 1.13691 3.10078 -0.01166 -0.01406 -3.12650 -0.00847 3.13624 3.10566 -0.03282 -0.01459 3.08683 3.12635 -0.05540 -3.12119 0.02876 0.02109 -3.11215 3.09606 -0.03013 -0.02739 3.12960 3.05449 -0.04706 -0.01020 -3.11175 -3.12494 -0.00064 0.00794 3.13225 -3.13856 0.00131 0.01956 -3.12376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000026 0.009592 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.637488e-06 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 21 22 23 24 25 26 26 26 28 28 28 20 25 21 23 27 45 27 11 13 14 12 17 20 15 16 26 18 28 11 12 18 21 19 15 29 30 16 31 32 33 34 35 36 18 25 22 23 24 22 37 24 27 38 39 40 41 42 43 44 1.8267 1.8552 1.4183 1.2708 1.387 0.9969 1.2729 1.3855 1.4855 1.4833 1.3836 1.4027 1.3623 1.4783 1.482 1.4753 1.314 1.4759 1.4399 1.4195 1.506 1.4606 1.3928 1.5427 1.0994 1.1075 1.537 1.1105 1.0979 1.1063 1.1212 1.1174 1.1062 1.5196 1.3766 1.4243 1.5026 1.405 1.3946 1.0939 1.5093 1.4679 1.0863 1.1048 1.1047 1.1195 1.1012 1.1115 1.1116 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A87 20 27 11 11 13 12 12 17 15 15 16 18 11 11 12 6 6 10 7 7 10 6 6 6 15 15 29 6 6 6 16 16 31 8 8 8 13 13 33 8 8 8 14 14 35 7 7 18 9 9 10 12 12 22 1 1 7 2 2 11 19 19 21 3 3 19 20 20 23 1 1 17 8 8 8 39 39 40 4 4 5 9 9 9 42 42 43 1 4 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 27 27 27 28 28 28 28 28 28 25 45 13 14 14 17 20 20 16 26 26 28 12 18 18 10 21 21 10 19 19 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 18 25 25 10 17 17 22 23 23 7 24 24 11 22 22 21 37 37 19 24 24 23 27 27 17 38 38 39 40 41 40 41 41 5 24 24 42 43 44 43 44 44 89.6532 107.6469 123.5189 122.6844 113.0659 112.9922 124.9925 121.933 110.295 112.6417 112.5648 118.2266 116.1417 136.794 106.7949 125.1931 121.1881 113.6085 109.562 119.7082 130.6214 109.6187 109.8733 110.2698 109.3197 109.1743 108.5617 111.4836 107.7139 109.9527 109.2725 108.8572 109.5367 110.7641 108.8934 111.904 108.3449 108.9571 107.8709 110.6254 112.3971 108.7027 108.0765 108.8099 108.1421 105.1853 109.8954 144.9054 126.8041 127.7339 105.4376 113.366 120.0709 126.5631 106.7167 133.3533 119.9245 116.6856 115.8285 127.3479 118.8915 120.6892 120.3791 120.2709 124.0926 115.6346 119.6135 114.5274 125.8527 111.7664 118.0789 130.1547 109.7318 109.5814 113.2975 107.9973 108.0709 108.0105 121.0387 116.4281 122.5331 109.2709 111.7213 111.9189 108.1202 108.2672 107.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D122 D123 D124 D125 D126 25 25 20 20 45 45 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 17 17 20 20 12 12 20 20 12 12 17 17 16 16 16 26 26 26 15 15 15 26 26 26 15 15 15 16 16 16 28 28 18 18 18 12 12 18 18 11 11 18 18 11 11 12 12 6 6 10 10 7 7 10 10 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 25 25 7 7 18 18 12 12 23 23 12 12 22 22 1 1 7 7 2 2 11 11 3 3 19 19 20 20 23 1 1 1 1 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 20 20 25 25 27 27 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 17 17 17 17 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 18 18 28 28 28 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 27 27 27 7 24 17 38 5 24 10 21 10 21 15 29 30 15 29 30 16 31 32 16 31 32 10 19 10 19 18 25 18 25 1 24 1 24 13 33 34 13 33 34 14 35 36 14 35 36 39 40 41 39 40 41 10 17 42 43 44 6 21 6 21 7 19 7 19 9 17 9 17 2 22 2 22 22 23 22 23 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 9 10 9 10 1 38 1 38 21 37 21 37 3 24 3 24 23 27 23 27 19 37 19 37 20 27 20 27 4 5 4 1.4513 -177.6585 -0.6736 179.2487 0.0585 179.9521 -150.3625 30.8783 40.1161 -138.6431 135.7892 15.6359 -103.9892 -53.7876 -173.9409 66.434 -136.6061 103.5212 -15.7818 52.8794 -66.9933 173.7037 1.4111 -175.1956 178.1535 1.5468 -0.4432 178.5536 -177.2987 1.6981 -178.6179 0.6353 -2.1517 177.1014 -60.0996 -179.1467 61.697 173.2062 54.1591 -64.9972 58.0305 -62.8801 177.4457 -175.2324 63.8571 -55.8172 -58.0571 -176.4805 62.8235 176.4712 58.0478 -62.6482 177.697 -0.2415 -177.7395 62.6607 -57.8313 -179.6104 -0.7688 7.3271 -173.8313 -176.7772 -0.6609 -1.7325 174.3839 -3.3918 174.9169 -176.8884 1.4203 4.7551 -179.7212 -174.1383 1.3854 177.2968 -2.678 1.5107 -178.4641 57.158 176.5356 -66.3518 177.6483 -62.9742 54.1385 -63.7289 55.6487 172.7613 -54.0597 69.3833 -173.4103 64.8882 -171.6689 -54.4624 -175.5226 -52.0796 65.1268 177.6695 -0.6182 -0.6896 -178.9773 -0.3065 179.7832 178.0093 -1.9009 -0.8364 176.8674 179.1365 -3.1597 -178.7601 1.7297 1.2686 -178.2415 177.4932 -1.6363 -1.523 179.3474 175.0116 -2.6995 -0.545 -178.2561 -179.1291 -0.1061 0.3601 179.383 -179.9618 -0.0699 0.9719 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 383.2917031999997 AuxInfo=1/0/N:28,26,15,16,13,14,22,25,19,21,17,10,24,18,12,11,23,20,27,2,9,8,6,7,3,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1,27.1/rA:45SFO1OO1NNNN2C3C3C3CCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6s10;s7s10;s6;s6;s8s13;s8s14;s7;s9s10s17;s12;s1s7;s2s11;s19s21;s3s19;s20s23;s1s17;s8;s4s5s24;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s25;s26;s26;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.909596 0.000000 5.272635 5.276821 0.000000 4.531112 7.664700 2.599449 0.000000 3.121799 8.585312 4.091653 2.286969 0.000000 7.097170 2.790393 6.557783 8.450522 8.753355 0.000000 2.542746 5.381159 3.974400 4.590670 4.245754 4.696538 0.000000 9.615096 4.808244 9.368776 11.292714 11.544621 2.856470 7.385842 0.000000 5.074627 5.617619 7.088500 8.092157 7.631634 3.250868 3.528039 4.899978 0.000000 4.719574 3.604710 4.810918 6.296959 6.382427 2.425152 2.272025 5.166932 2.494002 0.000000 6.053861 2.380208 5.172998 7.064331 7.444986 1.399340 3.546991 4.251934 3.265534 1.372019 0.000000 3.888904 4.021498 3.547312 4.915637 5.089570 3.677143 1.365563 6.495613 3.545170 1.390743 2.374425 0.000000 8.137617 3.004380 7.317618 9.393575 9.659009 1.466173 5.753132 2.472576 4.211731 3.550534 2.478469 4.706784 0.000000 7.758477 3.461810 7.358407 9.135697 9.562583 1.468414 5.460928 2.471780 3.687829 3.310613 2.458787 4.529535 2.483705 0.000000 9.028639 4.434702 8.774310 10.741095 10.853894 2.463322 6.799741 1.467890 4.489468 4.623355 3.750780 5.915338 1.530728 2.882609 0.000000 8.698763 4.746678 8.806813 10.523036 10.770153 2.464611 6.561678 1.468148 4.017942 4.447173 3.737954 5.779277 2.883369 1.530366 2.403285 0.000000 2.636332 5.957783 5.329299 5.806595 5.145088 4.598317 1.358093 6.995598 2.514903 2.403206 3.770022 2.275623 5.670020 5.257285 6.450036 6.101490 0.000000 4.147449 5.031770 5.827075 6.829582 6.466334 3.209739 2.281016 5.486340 1.282803 1.506808 2.673168 2.301728 4.297738 3.865959 4.979634 4.623682 1.513364 0.000000 4.626994 3.634422 2.365263 4.266461 4.965524 4.266569 2.395633 7.113321 4.853441 2.468481 2.867531 1.370570 5.144515 5.123136 6.532879 6.516141 3.568026 3.646482 0.000000 1.777528 6.347521 3.599879 3.514527 2.918186 5.994525 1.348401 8.721657 4.777101 3.575065 4.771079 2.422149 7.017642 6.746398 8.116173 7.889686 2.347345 3.578629 2.896894 0.000000 6.567686 1.342622 4.393537 6.617189 7.368034 2.449682 4.038658 5.068426 4.634040 2.377800 1.416641 2.679122 3.113931 3.332731 4.583355 4.729819 4.660269 3.865842 2.425350 5.023847 0.000000 5.979658 2.374504 2.982649 5.307632 6.258295 3.768242 3.615678 6.478580 5.296985 2.809032 2.493696 2.334944 4.462228 4.612120 5.945509 6.054951 4.600052 4.262570 1.385597 4.273652 1.425306 0.000000 4.228461 4.976942 1.225197 2.797520 3.715747 5.756075 2.749218 8.607741 5.933310 3.769688 4.357218 2.428754 6.619796 6.574545 8.004913 7.968212 4.104309 4.659107 1.502553 2.483664 3.869805 2.605676 0.000000 2.861820 6.259818 2.428710 2.300634 2.377071 6.499407 2.336219 9.327902 5.860672 4.196346 5.153470 2.833108 7.455142 7.285083 8.709463 8.568384 3.579945 4.599059 2.625419 1.349799 5.027671 3.956659 1.551656 0.000000 1.832347 7.283452 6.015675 5.934619 4.833407 5.894179 2.229772 8.155923 3.389238 3.744952 5.111503 3.459540 6.939059 6.484336 7.618492 7.219509 1.341823 2.712753 4.623090 2.528237 5.972805 5.788781 4.817466 3.877692 0.000000 10.661075 6.255200 10.784521 12.642424 12.774943 4.233745 8.570995 1.462474 5.714661 6.424063 5.631533 7.790010 3.772660 3.771872 2.408323 2.408298 8.024785 6.516624 8.498835 9.918415 6.516614 7.920255 9.982558 10.617803 9.084349 0.000000 3.305791 7.575175 2.954077 1.348901 1.216630 7.963329 3.692289 10.794285 7.207524 5.659811 6.609867 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4.420953 5.054741 8.114509 2.590103 8.182051 7.123762 6.844055 1.791458 0.000000 4.715807 7.651275 8.209741 8.747125 7.376649 5.431357 4.226003 6.348162 2.153763 4.168963 5.230425 4.822334 6.588744 5.146169 6.500812 5.111149 2.888170 2.728432 6.170708 5.132803 6.487783 6.913415 6.964848 6.446804 2.934184 6.868252 7.460553 1.111562 6.952786 7.464201 6.141528 4.403344 7.546278 5.885975 4.207753 5.398202 7.990979 2.549332 7.881576 7.087818 6.363747 1.793201 1.791684 0.000000 5.028407 8.894997 3.760786 0.996926 2.349700 9.720900 5.597344 12.506328 9.190431 7.490437 8.340223 6.080071 10.679145 10.536153 11.798971 11.698421 6.770483 7.917049 5.434851 4.353946 7.808985 6.525603 3.956765 3.258116 6.672984 13.749316 1.938001 9.683316 10.247509 11.213407 11.038347 9.994996 12.576300 11.464527 11.371700 12.408138 6.520836 7.555026 14.402478 14.340038 13.647714 10.778380 9.516709 9.368743 0.000000 0.3271522 0.1000533 0.0782340 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= 306 306 306 306 306 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 109449 LenC2= 17435 LenP2D= 53816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.00D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 304 304 305 305 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1674.53616823620 -1673.20835292426 1.327815311941 -1674.37963216341 -1.171279239150 -1673.34361399489 1.036018168521 -1675.00522257741 -1.661608582524 -1675.01731606879 -0.012093491376 -1675.04187774387 -0.024561675080 -1675.04611398602 -0.004236242150 -1675.04664668404 -0.000532698017 -1675.04669035772 -0.000043673686 -1675.04669755454 -0.000007196812 -1675.04658340448 0.000114150056 -1675.04658959829 -0.000006193814 -1675.04658235424 0.000007244051 -1675.04659246686 -0.000010112613 -1675.04659271442 -0.000000247564 -1675.04659272585 -0.000000011432 -1675.04659272661 -0.000000000760 -1675.04659272677 -0.000000000153 -1675.04659272662 0.000000000144 -1675.04659272664 -0.000000000022 -1675.04659273 21 1.670151740563e+03 -9.535583326364e+03 3.387177384241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 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. -1.45951467e+00 -2.11096407e+00 2.87063539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 9 8 8 8 7 7 7 7 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 0.008678391 -0.021910814 -0.002282210 -0.031135912 0.032467686 0.000980110 0.022126294 0.055938475 -0.003348514 0.012185722 0.021579663 0.017471748 0.042700650 -0.046844686 -0.021633685 -0.007753523 -0.014078184 -0.002371703 0.006332266 0.015175163 -0.000217896 -0.005159605 0.005960817 0.001838958 -0.019631649 -0.011355764 0.002479701 0.019143969 -0.039551351 0.004763719 -0.029396997 0.012194742 -0.002548285 -0.004295869 0.005458788 0.001524407 -0.000369849 0.004969799 0.002629255 -0.000922029 -0.006178437 -0.003016906 0.004017804 0.007978012 -0.000898285 0.003683244 0.006920037 0.006031345 -0.037476271 -0.002733242 -0.000910251 0.009527828 0.020573373 -0.000784715 0.028831540 -0.013146442 -0.000601868 0.005661376 -0.009428451 -0.003628150 0.058028493 -0.016804681 -0.004345318 -0.027854979 0.018803232 -0.001253665 -0.005547028 -0.040229166 0.003199474 -0.010510521 0.046366158 0.001653675 0.013212210 -0.030211001 0.001643950 -0.007115920 0.008320228 0.002519719 -0.050647421 0.023553449 0.009299048 -0.023743909 -0.009345550 -0.001089579 0.004635350 -0.001537075 -0.003262244 -0.006633074 0.009902989 -0.001450458 -0.005475254 0.008944143 0.005621548 0.005298722 -0.003120026 0.001085394 -0.005031614 0.003373230 -0.002692763 0.004989379 -0.012658513 -0.004058601 0.005795725 -0.011931593 -0.003084514 -0.005261741 0.001449312 0.004527407 0.002705553 0.005936863 0.000635881 0.003052931 -0.004659880 -0.000072461 -0.002409192 0.002710275 -0.005258545 -0.001548526 -0.000248420 0.006139527 0.000561127 -0.014547498 -0.003793421 -0.004200470 -0.003989552 -0.000019515 0.009124739 -0.002328369 0.005292998 0.009177664 -0.002665621 -0.005188733 0.012650379 0.000927882 -0.001525580 0.058028493 0.015995121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1675.10081108343 -1675.10083694918 -0.000025865753 -1675.10083658341 0.000000365775 -1675.10083712329 -0.000000539883 -1675.10083723255 -0.000000109259 -1675.10083725889 -0.000000026344 -1675.10083726025 -0.000000001358 -1675.10083726041 -0.000000000161 -1675.10083726041 0.000000000002 -1675.10083726044 -0.000000000025 -1675.10083726 10 1.668164276692e+03 -9.473678352442e+03 3.357433502803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 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 V V V V V V V V V V V V V V V V V V V -88.155966 -24.285890 -18.800097 -18.754752 -18.730957 -14.099660 -14.047033 -14.021998 -13.999258 -10.031822 -10.013396 -10.006013 -9.994221 -9.993995 -9.993690 -9.988998 -9.976365 -9.972507 -9.950039 -9.941514 -9.940886 -9.937971 -9.936561 -9.936460 -9.935586 -9.931678 -9.924737 -9.919169 -7.755062 -5.777671 -5.772724 -5.765759 -1.114236 -1.008599 -0.988806 -0.928043 -0.922390 -0.896623 -0.870869 -0.846976 -0.826225 -0.788705 -0.777707 -0.727702 -0.712854 -0.708581 -0.693747 -0.675852 -0.659882 -0.636051 -0.610408 -0.600418 -0.597754 -0.583536 -0.573982 -0.550965 -0.537089 -0.531300 -0.501445 -0.484554 -0.477479 -0.469912 -0.464184 -0.459814 -0.445635 -0.436170 -0.429856 -0.427915 -0.424405 -0.421103 -0.420553 -0.414919 -0.412811 -0.407251 -0.403259 -0.394191 -0.390942 -0.383866 -0.378893 -0.370667 -0.366977 -0.356445 -0.349318 -0.346637 -0.342404 -0.339415 -0.336173 -0.333332 -0.325302 -0.321879 -0.315800 -0.311319 -0.308881 -0.295510 -0.281315 -0.263956 -0.255195 -0.238708 -0.231861 -0.226463 -0.200348 -0.193775 -0.190441 -0.172886 -0.120391 -0.088760 -0.083443 -0.044303 -0.032612 -0.023473 -0.004873 0.014888 0.025062 0.052615 0.053263 0.056616 0.065826 0.068739 0.080729 0.083306 0.100650 0.105753 0.110695 0.114837 0.120887 0.122515 0.124987 0.131442 0.138218 0.140774 0.142608 0.148340 0.155597 0.159260 0.161392 0.163168 0.165833 0.170074 0.171664 0.172100 0.179744 0.186536 0.190489 0.198014 0.198681 0.208070 0.210492 0.214694 0.223320 0.224182 0.227782 0.228650 0.233627 0.235375 0.243794 0.250156 0.255581 0.261669 0.266998 0.272265 0.276194 0.280027 0.287661 0.290827 0.295414 0.304280 0.310752 0.314473 0.316976 0.323911 0.327600 0.332375 0.335883 0.340366 0.345124 0.349398 0.353003 0.359859 0.366880 0.369889 0.378203 0.380613 0.389717 0.392459 0.397559 0.405935 0.412949 0.419338 0.423875 0.428967 0.435522 0.441283 0.446400 0.452686 0.461612 0.463513 0.466390 0.482393 0.488728 0.496693 0.509626 0.515157 0.525420 0.527187 0.536200 0.536672 0.543950 0.563472 0.571334 0.572436 0.588292 0.596365 0.602292 0.609485 0.620733 0.641636 0.648364 0.661131 0.664799 0.669736 0.674675 0.684550 0.704894 0.711707 0.716302 0.727974 0.759592 0.761261 0.791288 0.793332 0.802331 0.821008 0.831751 0.837537 0.852580 0.859525 0.869699 0.874539 0.882949 0.888949 0.901667 0.912348 0.917761 0.931842 0.938582 0.950781 0.951249 0.961883 0.976389 0.986372 0.996700 1.011325 1.022609 1.028216 1.032128 1.040340 1.044939 1.055189 1.058805 1.067870 1.084550 1.101066 1.108921 1.121811 1.136389 1.141374 1.147235 1.156626 1.158177 1.173144 1.181541 1.187205 1.206279 1.229096 1.243737 1.255271 1.264784 1.278534 1.290622 1.305777 1.377574 1.447119 1.502564 1.515620 1.534341 1.602963 1.648506 1.709858 1.744429 1.954642 5.061784 5.102309 5.235649 7.473719 22.235028 22.430272 22.457320 22.494896 22.525144 22.537205 22.546811 22.561005 22.567177 22.578855 22.615942 22.626827 22.637586 22.655154 22.664773 22.684201 22.717999 22.737379 22.796784 31.488442 31.521420 31.544545 31.570574 41.489309 41.553311 41.578513 52.989698 191.740102 121.096052 37.167572 29.115569 29.117500 29.117137 22.040362 22.046590 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0.88269 0.87590 0.88035 -0.02467 -0.28724 0.25036 1.17438 0.81407 0.73413 0.81358 0.81807 0.96783 0.80898 0.08060 0.26319 0.29671 1.17429 0.81432 0.73472 0.68442 0.84465 0.90550 0.92597 0.12848 0.19310 0.20884 1.17458 0.81383 0.79865 0.26321 0.90602 0.80561 0.74514 0.14690 0.08055 0.17695 1.17425 0.81434 0.73504 0.72771 0.95604 0.79870 0.93921 0.25490 0.09962 0.20295 0.51398 0.25178 0.51146 0.25454 0.51091 0.25680 0.51000 0.23803 0.51412 0.26667 0.50895 0.30148 0.50742 0.26341 0.51470 0.27635 0.50255 0.19461 0.50566 0.20998 0.51280 0.26237 0.51290 0.26178 0.50890 0.30132 0.51315 0.23882 0.50686 0.26536 0.50722 0.26473 0.47428 0.14636 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 S F O O O N N N N 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 0.377074 -0.198850 -0.215444 -0.379879 -0.290914 -0.167070 -0.390838 -0.063089 -0.042996 0.144591 0.184837 0.101391 -0.370147 -0.381108 -0.374520 -0.388655 0.587188 -0.073914 0.283616 -0.321885 0.203207 -0.615510 0.088020 0.195188 -0.771545 -0.614287 0.088557 -0.702765 0.234232 0.234004 0.232285 0.251978 0.219210 0.189565 0.229178 0.208947 0.302837 0.284361 0.224829 0.225327 0.189781 0.248029 0.227780 0.228048 0.379355 0.00000 -2.47824646e+00 -2.32666825e+00 1.28101188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2991 -5.9138 0.3256 8.6462 -174.0097 -166.5544 -167.6107 -2.6181 4.9923 -2.8218 -4.6181 2.8372 1.7809 -2.6181 4.9923 -2.8218 -97.0031 -48.2201 -16.3161 -51.7616 23.3692 -36.8321 -12.7160 25.8933 8.3582 15.9435 -11747.2537 -3542.1682 -443.8475 546.0803 113.5220 -32.0865 195.5751 -0.1988 234.3780 -2924.2483 -2140.6976 -702.9064 23.9182 38.5660 31.5717 0 -1675.1008373 4.774E-9 4.925E-5 -3.4334629,2.1094038,1.3240591,-1.9464842,3.7116838,-2.0979497 C01 [X(C19H17F1N4O3S1)] -2.4782465 -2.3266683 0.1281012 @ -0.000067100 0.000035256 -0.000216406 -0.000036476 0.000013838 -0.000012654 -0.000005845 0.000008095 -0.000012747 0.000018264 -0.000013300 -0.000058746 -0.000030665 0.000076606 -0.000082495 0.000065968 0.000098183 -0.000007717 0.000027724 0.000014490 -0.000040913 -0.000025154 0.000018335 0.000001948 -0.000009524 -0.000026350 0.000105312 -0.000010237 -0.000038045 0.000010404 -0.000013092 -0.000079137 0.000015080 0.000004338 0.000011464 0.000039835 -0.000049327 0.000042637 -0.000028285 -0.000007499 -0.000002940 0.000046513 0.000020498 -0.000031008 -0.000028187 0.000024505 -0.000041819 -0.000004790 0.000002231 0.000002086 -0.000119300 0.000027132 0.000023159 -0.000102437 -0.000002074 0.000022094 -0.000009400 -0.000097176 -0.000018763 0.000103261 0.000005510 -0.000016580 0.000045406 0.000020783 0.000019576 -0.000027724 -0.000088191 0.000000053 -0.000060150 0.000159684 -0.000070600 -0.000008542 0.000040358 0.000018042 0.000234097 -0.000002066 -0.000031743 -0.000026263 0.000000440 -0.000057021 0.000183010 0.000033025 0.000020028 -0.000043211 0.000014287 0.000003154 0.000007486 0.000011361 -0.000034348 0.000001514 0.000008176 -0.000010963 -0.000025109 0.000012419 -0.000021457 -0.000011646 0.000011404 -0.000004331 0.000001521 -0.000018949 0.000016560 0.000038622 -0.000019473 0.000012325 0.000013248 0.000016643 0.000002124 0.000008932 0.000011918 -0.000004424 -0.000002221 0.000009142 0.000011527 0.000027491 -0.000003538 -0.000001861 0.000014956 -0.000000270 0.000005599 0.000008694 -0.000009817 0.000014446 0.000029439 -0.000000080 -0.000016620 0.000002610 -0.000026392 0.000027003 -0.000004351 -0.000029446 -0.000014985 0.000002093 0.000006581 0.000019615 -0.000008178 383.2917031999997 AuxInfo=1/0/N:28,26,15,16,13,14,22,25,19,21,17,10,24,18,12,11,23,20,27,2,9,8,6,7,3,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1,27.1/rA:45SFO1OO1NNNN2C3C3C3CCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6s10;s7s10;s6;s6;s8s13;s8s14;s7;s9s10s17;s12;s1s7;s2s11;s19s21;s3s19;s20s23;s1s17;s8;s4s5s24;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s25;s26;s26;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131501 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H17FN4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.2917031999997 0 1 AuxInfo=1/0/N:28,26,15,16,13,14,22,25,19,21,17,10,24,18,12,11,23,20,27,2,9,8,6,7,3,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1,27.1/rA:45SFO1OO1NNNN2C3C3C3CCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6s10;s7s10;s6;s6;s8s13;s8s14;s7;s9s10s17;s12;s1s7;s2s11;s19s21;s3s19;s20s23;s1s17;s8;s4s5s24;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s25;s26;s26;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12185.inp" -scrdir="/scratch/" chk=000131501-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 000131501 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 32 19 16 16 16 14 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 1 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000083 0.096612 0.025520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.690342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2772.9797316608 322 752 322 104 104 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 45 45 45 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 0 383.2917031999997 AuxInfo=1/0/N:28,26,15,16,13,14,22,25,19,21,17,10,24,18,12,11,23,20,27,2,9,8,6,7,3,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1,27.1/rA:45SFO1OO1NNNN2C3C3C3CCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6s10;s7s10;s6;s6;s8s13;s8s14;s7;s9s10s17;s12;s1s7;s2s11;s19s21;s3s19;s20s23;s1s17;s8;s4s5s24;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s25;s26;s26;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.998207 0.000000 5.415250 5.260832 0.000000 4.655038 7.898126 2.792829 0.000000 2.792177 8.644679 4.352516 2.316117 0.000000 7.242235 2.818064 6.640988 8.767805 8.770435 0.000000 2.573822 5.445737 4.103967 4.817883 4.105465 4.796978 0.000000 9.510518 5.132777 9.490574 11.571150 11.384886 2.890198 7.310469 0.000000 5.159639 5.777834 7.272127 8.412525 7.514036 3.414510 3.600882 4.668966 0.000000 4.761283 3.718132 4.951258 6.590957 6.318658 2.508473 2.290030 5.105441 2.523082 0.000000 6.152597 2.450631 5.287911 7.384037 7.462951 1.385483 3.615443 4.247195 3.343989 1.439909 0.000000 3.936903 4.065592 3.657005 5.173161 5.040251 3.740673 1.383550 6.466990 3.621781 1.419468 2.426785 0.000000 8.542555 2.712866 7.366361 9.704894 9.916921 1.485545 6.068086 2.486487 4.699857 3.829797 2.529730 4.919071 0.000000 7.533466 4.097116 7.692432 9.617775 9.365347 1.483350 5.295099 2.482564 3.055012 3.129683 2.517837 4.489239 2.476661 0.000000 9.225858 4.219872 8.650325 10.848783 10.858381 2.475045 6.914163 1.478341 4.847567 4.714742 3.676604 5.940424 1.542732 2.882986 0.000000 8.353772 5.207985 8.945149 10.798002 10.397336 2.496493 6.292875 1.481961 3.360229 4.209124 3.692916 5.625505 2.908931 1.536956 2.429302 0.000000 2.689037 6.061275 5.500659 6.071752 4.979058 4.720403 1.402716 6.840877 2.545540 2.407396 3.841323 2.323347 6.075149 4.896287 6.660117 5.664809 0.000000 4.205047 5.154444 5.984650 7.119020 6.340450 3.340539 2.322360 5.327795 1.314034 1.506031 2.739116 2.349131 4.715951 3.421913 5.221085 4.154138 1.519564 0.000000 4.637264 3.694541 2.407802 4.457146 4.950407 4.352604 2.400833 7.201663 4.962473 2.555194 2.970040 1.392779 5.271359 5.342801 6.483943 6.564731 3.621779 3.722298 0.000000 1.826728 6.381592 3.697602 3.670420 2.743346 6.091122 1.362339 8.656623 4.869531 3.603979 4.838626 2.435570 7.307037 6.640182 8.199699 7.654799 2.417667 3.637553 2.856754 0.000000 6.583464 1.418277 4.375961 6.817915 7.346221 2.479696 4.029992 5.253310 4.727366 2.427206 1.460623 2.651106 3.035369 3.757990 4.436753 4.966087 4.688815 3.917772 2.427459 4.990905 0.000000 6.025097 2.383212 2.992039 5.529108 6.313643 3.795652 3.644093 6.614480 5.403126 2.891136 2.559217 2.354104 4.406964 4.989105 5.768684 6.234190 4.665417 4.338652 1.424257 4.270769 1.394551 0.000000 4.308310 4.996444 1.270758 2.969351 3.807035 5.851450 2.833650 8.690026 6.087093 3.882842 4.466973 2.508930 6.752890 6.797688 7.952114 8.013524 4.231793 4.784323 1.502559 2.519467 3.853940 2.614548 0.000000 2.972309 6.241454 2.458267 2.427069 2.405112 6.572254 2.395738 9.310841 5.986939 4.249876 5.215473 2.857911 7.645791 7.322468 8.700379 8.451283 3.696500 4.692243 2.549122 1.404965 4.960861 3.911023 1.509325 0.000000 1.855198 7.411691 6.185771 6.142252 4.572247 6.062469 2.275288 8.013849 3.459001 3.783434 5.217385 3.522766 7.412949 6.127214 7.902344 6.773395 1.376616 2.761752 4.673412 2.595701 6.022866 5.864934 4.935637 4.000124 0.000000 10.515751 6.517414 10.826117 12.832295 12.530865 4.300331 8.466673 1.475261 5.517881 6.355382 5.614513 7.730691 3.815761 3.812618 2.457859 2.459772 7.856533 6.369561 8.528356 9.809708 6.646666 7.988995 9.996981 10.543292 8.922068 0.000000 3.268600 7.607100 3.084443 1.386959 1.272866 8.039621 3.686217 10.764897 7.267598 5.695306 6.682888 4.318382 9.101754 8.767285 10.146560 9.881719 4.832679 6.006613 3.948306 2.416803 6.375130 5.237662 2.651055 1.467901 4.786257 11.977680 0.000000 5.116772 7.245672 8.262931 9.008342 7.755432 4.859653 4.284377 5.696381 1.475907 3.843438 4.803736 4.702811 6.085123 4.336484 6.031548 4.345097 2.943702 2.395724 6.088425 5.346613 6.154516 6.715522 7.021612 6.634001 3.265362 6.282321 7.747961 0.000000 8.517505 2.272962 6.848267 9.270309 9.656803 2.127404 6.029945 3.429368 5.199892 3.957348 2.643915 4.814635 1.099381 3.419585 2.170461 3.886415 6.224549 5.012699 4.940304 7.166534 2.714882 3.957668 6.353278 7.352143 7.561359 4.617901 8.772068 6.596309 0.000000 9.281158 2.727866 7.774741 10.226489 10.561580 2.138564 6.763058 2.762757 5.466094 4.521545 3.151739 5.554162 1.107530 2.795114 2.174630 3.340858 6.832034 5.477530 5.788064 7.982684 3.420973 4.783934 7.257404 8.242913 8.186755 4.089788 9.695401 6.857922 1.791772 0.000000 8.281109 4.141542 8.068622 10.107517 9.986243 2.106147 6.008669 2.769765 4.033411 3.879351 3.107641 5.122799 2.762702 1.110473 3.320345 2.173028 5.720593 4.320301 5.823416 7.312010 4.076265 5.320498 7.268639 7.895369 6.951137 4.106249 9.333327 5.259914 3.767185 2.621781 0.000000 6.696908 4.615660 7.439796 9.117542 8.667694 2.125331 4.623003 3.420926 2.286694 2.710448 2.626936 4.036662 3.419143 1.097851 3.851081 2.158297 4.080538 2.670675 5.073459 5.957911 3.973194 5.004884 6.438199 6.769690 5.237393 4.609134 8.172513 3.513907 4.233563 3.803847 1.803832 0.000000 10.235059 4.611930 9.304175 11.615570 11.758522 3.421207 7.892256 2.113878 5.947671 5.703866 4.566003 6.856256 2.162909 3.882360 1.106274 3.385573 7.710760 6.295728 7.262202 9.145118 5.094130 6.407021 8.710875 9.556352 8.960371 2.657449 10.993100 7.109619 2.504457 2.457814 4.134300 4.900744 0.000000 8.750587 4.600467 8.498339 10.543480 10.440920 2.771244 6.570708 2.163175 4.498676 4.536362 3.726297 5.718542 2.181973 3.301159 1.121220 2.730238 6.252112 4.888907 6.335840 7.822616 4.565163 5.780081 7.743834 8.382473 7.421803 2.795117 9.791983 5.582972 2.463302 3.094491 4.012414 4.066242 1.800626 0.000000 7.785772 5.582406 8.831803 10.505008 9.948985 2.809084 5.891742 2.169482 2.727741 3.995734 3.761814 5.389848 3.357358 2.162532 2.746378 1.117386 5.128631 3.670307 6.440785 7.232710 5.125375 6.286839 7.827742 8.125926 6.145392 2.793333 9.518268 3.573725 4.142403 4.055386 3.081229 2.421189 3.754853 2.570966 0.000000 8.844779 6.101902 9.766958 11.528286 11.011488 3.436844 6.931293 2.114561 3.776800 4.966343 4.579337 6.374065 3.890904 2.163892 3.382799 1.106244 6.182320 4.723526 7.379207 8.284674 5.868474 7.112111 8.801006 9.156788 7.186212 2.668939 10.563454 4.508397 4.920751 4.128952 2.455135 2.513241 4.210752 3.746435 1.800585 0.000000 6.805361 2.587682 2.777900 5.536118 6.697264 4.643406 4.573056 7.370475 6.493092 3.983523 3.529862 3.368571 5.022917 5.880894 6.438298 7.129343 5.689809 5.430570 2.194396 4.995952 2.164313 1.093875 2.890518 4.360117 6.832987 8.748388 5.518608 7.809088 4.445499 5.261689 6.096844 5.983114 6.942776 6.511160 7.247971 8.016174 0.000000 2.553222 8.275042 7.268588 7.097172 5.344982 6.655624 3.338353 8.300767 3.643146 4.575321 5.975027 4.520739 8.003191 6.535990 8.327039 6.996779 2.236907 3.320834 5.727280 3.647573 6.916716 6.870804 6.020893 5.046324 1.086296 9.073817 5.720438 2.990058 8.236313 8.793340 7.383033 5.601787 9.400468 7.808396 6.293201 7.290482 7.865250 0.000000 11.405992 6.745198 11.329992 13.466510 13.305380 4.887972 9.271314 2.120736 6.509414 7.106478 6.213720 8.438410 4.086289 4.598423 2.699141 3.411267 8.760460 7.272333 9.112234 10.600596 7.075978 8.434878 10.588703 11.243042 9.870667 1.104799 12.686148 7.335495 4.766389 4.215422 4.760916 5.502563 2.422048 3.150756 3.807199 3.666537 9.095914 10.072226 0.000000 10.898830 7.232476 11.494840 13.434406 13.029879 4.892984 8.937856 2.118762 5.776779 6.866589 6.218121 8.275839 4.598382 4.091499 3.407354 2.697543 8.227531 6.745478 9.152302 10.294567 7.327408 8.672526 10.620443 11.100340 9.231170 1.104701 12.529465 6.396919 5.507944 4.740238 4.242160 4.771268 3.658277 3.804556 3.138659 2.430435 9.464852 9.296842 1.787494 0.000000 10.245019 6.934414 10.894231 12.760225 12.339277 4.616989 8.345598 2.176238 5.312445 6.378724 5.806204 7.727947 4.249144 4.234160 2.796991 2.796545 7.649404 6.230417 8.595055 9.658994 6.904651 8.177634 10.015075 10.457835 8.624325 1.119483 11.855389 5.919767 4.912555 4.759627 4.764928 4.885697 3.079845 2.670528 2.667382 3.097234 8.986037 8.705736 1.800312 1.799543 0.000000 6.194859 7.758638 9.254635 10.094407 8.851653 5.157742 5.343951 5.404992 2.112755 4.632467 5.377743 5.644703 6.243383 4.428789 5.941889 4.081508 4.030021 3.298757 7.013879 6.438866 6.797847 7.510070 8.030726 7.709840 4.341410 5.764022 8.842898 1.101200 6.859322 6.983801 5.317125 3.731514 6.977404 5.511179 3.275694 4.061977 8.599855 3.956038 6.845671 5.756302 5.347846 0.000000 4.813600 7.722090 8.355031 8.893572 7.504486 5.458989 4.305943 6.461303 2.151248 4.211257 5.291095 4.900223 6.792070 4.830927 6.878773 5.032503 2.948472 2.757227 6.286098 5.241285 6.582840 7.031708 7.097847 6.574571 3.003454 7.111529 7.596700 1.111465 7.337498 7.470601 5.618356 3.855974 7.974051 6.533204 4.420953 5.054741 8.114510 2.590104 8.182051 7.123761 6.844054 1.791458 0.000000 4.715806 7.651275 8.209741 8.747124 7.376648 5.431357 4.226003 6.348161 2.153763 4.168962 5.230424 4.822333 6.588744 5.146169 6.500812 5.111150 2.888169 2.728431 6.170707 5.132802 6.487782 6.913414 6.964847 6.446803 2.934184 6.868253 7.460552 1.111562 6.952786 7.464200 6.141528 4.403344 7.546277 5.885975 4.207754 5.398202 7.990979 2.549332 7.881576 7.087817 6.363747 1.793201 1.791683 0.000000 5.028407 8.894997 3.760786 0.996926 2.349701 9.720900 5.597344 12.506328 9.190432 7.490438 8.340223 6.080071 10.679145 10.536154 11.798972 11.698421 6.770483 7.917049 5.434851 4.353947 7.808985 6.525604 3.956765 3.258117 6.672984 13.749317 1.938001 9.683316 10.247509 11.213407 11.038347 9.994996 12.576299 11.464527 11.371700 12.408138 6.520836 7.555026 14.402479 14.340038 13.647715 10.778381 9.516710 9.368743 0.000000 C19H17FN4O3S 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 0 383.2917031999997 AuxInfo=1/0/N:28,26,15,16,13,14,22,25,19,21,17,10,24,18,12,11,23,20,27,2,9,8,6,7,3,4,5,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1,27.1/rA:45SFO1OO1NNNN2C3C3C3CCCCC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6s10;s7s10;s6;s6;s8s13;s8s14;s7;s9s10s17;s12;s1s7;s2s11;s19s21;s3s19;s20s23;s1s17;s8;s4s5s24;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s25;s26;s26;s26;s28;s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271522 0.1000533 0.0782340 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= 21321 NPrTT= 109449 LenC2= 17435 LenP2D= 53816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.00D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 302 304 304 305 305 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1674.60225874255 -1672.91899572352 1.683263019029 -1674.33623868700 -1.417242963478 -1673.54732278005 0.788915906951 -1675.06789034201 -1.520567561965 -1675.06949111049 -0.001600768479 -1675.07667677283 -0.007185662342 -1675.10036252814 -0.023685755304 -1675.10048667964 -0.000124151498 -1675.10056278286 -0.000076103229 -1675.10059448632 -0.000031703452 -1675.10059771918 -0.000003232864 -1675.10076771180 -0.000169992620 -1675.10077294438 -0.000005232575 -1675.10076350085 0.000009443528 -1675.10077834792 -0.000014847075 -1675.10077914111 -0.000000793189 -1675.10077916010 -0.000000018988 -1675.10077916054 -0.000000000444 -1675.10077916090 -0.000000000361 -1675.10077916093 -0.000000000025 -1675.10077916089 0.000000000035 -1675.10077916 22 1.668164572510e+03 -9.473679095826e+03 3.357434012494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 939524096 MDV= 939310659 LenX= 939310659 LenY= 939206534 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523320 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 1.56D+03 1.56D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 6.22D+02 4.89D+00. 135 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 2.40D+00 1.17D-01. 135 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 2.20D-03 6.60D-03. 111 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 9.83D-07 8.57D-05. 29 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 8.59D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.82D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 2.27D-14 1.00D-09 XBig12= 5.40D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 683 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.197 -11.817 323.434 8.228 -1.554 130.164 894.996 -40.259 795.064 36.674 -1.810 218.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9173.700S 2017-07-16T11:46:36.000+02:00 -88.15596 -24.28588 -18.80010 -18.75475 -18.73096 -14.09966 -14.04700 -14.02200 -13.99923 -10.03183 -10.01340 -10.00601 -9.99423 -9.99398 -9.99369 -9.98900 -9.97636 -9.97251 -9.95003 -9.94151 -9.94089 -9.93798 -9.93656 -9.93645 -9.93558 -9.93168 -9.92473 -9.91916 -7.75506 -5.77767 -5.77272 -5.76575 -1.11423 -1.00860 -0.98881 -0.92804 -0.92239 -0.89661 -0.87087 -0.84697 -0.82622 -0.78870 -0.77771 -0.72770 -0.71285 -0.70858 -0.69375 -0.67585 -0.65988 -0.63605 -0.61040 -0.60042 -0.59775 -0.58354 -0.57398 -0.55096 -0.53709 -0.53130 -0.50144 -0.48455 -0.47748 -0.46991 -0.46418 -0.45981 -0.44563 -0.43617 -0.42985 -0.42791 -0.42440 -0.42110 -0.42055 -0.41492 -0.41281 -0.40725 -0.40325 -0.39419 -0.39094 -0.38387 -0.37889 -0.37066 -0.36697 -0.35644 -0.34932 -0.34664 -0.34241 -0.33941 -0.33617 -0.33333 -0.32530 -0.32188 -0.31580 -0.31132 -0.30888 -0.29551 -0.28131 -0.26395 -0.25519 -0.23870 -0.23186 -0.22647 -0.20035 -0.19377 -0.19044 -0.17287 -0.12039 -0.08876 -0.08344 -0.04430 -0.03261 -0.02347 -0.00487 0.01489 0.02508 0.05261 0.05326 0.05662 0.06583 0.06874 0.08073 0.08332 0.10065 0.10576 0.11070 0.11485 0.12089 0.12252 0.12500 0.13144 0.13822 0.14080 0.14261 0.14836 0.15562 0.15926 0.16140 0.16318 0.16583 0.17009 0.17168 0.17210 0.17975 0.18655 0.19050 0.19802 0.19868 0.20806 0.21051 0.21471 0.22334 0.22421 0.22781 0.22865 0.23364 0.23539 0.24380 0.25017 0.25557 0.26169 0.26700 0.27226 0.27623 0.28002 0.28766 0.29086 0.29543 0.30429 0.31077 0.31448 0.31698 0.32392 0.32762 0.33237 0.33588 0.34038 0.34513 0.34941 0.35301 0.35987 0.36692 0.36986 0.37820 0.38062 0.38972 0.39245 0.39758 0.40595 0.41295 0.41936 0.42390 0.42898 0.43552 0.44134 0.44641 0.45267 0.46162 0.46350 0.46639 0.48241 0.48876 0.49671 0.50964 0.51516 0.52546 0.52720 0.53622 0.53669 0.54393 0.56350 0.57135 0.57243 0.58832 0.59642 0.60229 0.60950 0.62074 0.64165 0.64837 0.66118 0.66480 0.66975 0.67467 0.68454 0.70491 0.71171 0.71631 0.72801 0.75968 0.76126 0.79128 0.79332 0.80237 0.82102 0.83177 0.83753 0.85260 0.85952 0.86973 0.87455 0.88297 0.88894 0.90166 0.91236 0.91778 0.93184 0.93858 0.95079 0.95127 0.96190 0.97639 0.98639 0.99669 1.01134 1.02267 1.02824 1.03213 1.04035 1.04494 1.05518 1.05881 1.06788 1.08456 1.10102 1.10893 1.12182 1.13640 1.14138 1.14722 1.15662 1.15817 1.17316 1.18154 1.18718 1.20632 1.22913 1.24373 1.25530 1.26477 1.27862 1.29062 1.30579 1.37757 1.44710 1.50257 1.51563 1.53435 1.60301 1.64849 1.70984 1.74444 1.95463 5.06178 5.10231 5.23565 7.47372 22.23503 22.43027 22.45732 22.49490 22.52514 22.53720 22.54681 22.56101 22.56718 22.57886 22.61594 22.62683 22.63759 22.65516 22.66478 22.68420 22.71800 22.73738 22.79679 31.48845 31.52144 31.54457 31.57058 41.48931 41.55331 41.57851 52.98971 191.74011 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 S F O O O N N N N 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 0.377066 -0.198887 -0.215444 -0.379858 -0.290889 -0.167500 -0.390938 -0.062999 -0.043060 0.144459 0.185350 0.101670 -0.369997 -0.381102 -0.374637 -0.388544 0.587110 -0.073847 0.283529 -0.321779 0.203126 -0.615482 0.088016 0.195165 -0.771574 -0.614302 0.088529 -0.702765 0.234189 0.233984 0.232311 0.251940 0.219228 0.189554 0.229146 0.208882 0.302829 0.284372 0.224825 0.225337 0.189769 0.248021 0.227793 0.228050 0.379358 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 S F O O O N N N N C C C C C C C C C C C C C C C C C C C 0.377066 -0.198887 -0.215444 -0.000500 -0.290889 -0.167500 -0.390938 -0.062999 -0.043060 0.144459 0.185350 0.101670 0.098175 0.103149 0.034144 0.049483 0.587110 -0.073847 0.283529 -0.321779 0.203126 -0.312654 0.088016 0.195165 -0.487202 0.025628 0.088529 0.001099 0.00000 -2.42949572e+00 2.37262836e+00 1.99869786e-01 4.60197115e+02 -1.18166411e+01 3.23434477e+02 8.22781723e+00 -1.55431036e+00 1.30164463e+02 -15.6610 -4.4826 -0.0008 0.0010 0.0010 3.6620 19.4634 47.8841 48.6212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2845 47.7698 48.5370 53.6517 77.3265 83.3638 100.6585 124.5895 137.8160 148.2357 156.2573 165.2228 185.4616 193.1269 205.9968 226.3629 229.2932 240.0732 259.0787 279.0037 295.9771 303.0891 307.1223 325.8113 345.6164 353.0908 354.5221 374.6462 376.6072 398.5881 402.3115 442.2503 464.2457 470.9998 475.9794 525.4633 531.6127 552.4232 568.5829 572.1194 616.7940 626.3710 639.0953 652.2499 668.1761 689.5784 700.9061 717.7549 735.7161 743.2153 749.3369 773.8333 779.0944 794.5645 822.2363 835.3669 866.7415 904.1698 913.5495 931.5945 942.9356 999.1317 1005.0896 1018.1302 1045.0398 1051.3472 1053.4170 1067.2651 1069.6454 1076.7797 1105.9206 1114.9464 1124.8663 1129.1584 1147.1229 1152.4511 1175.2328 1198.7025 1212.4318 1227.1523 1239.4759 1257.4290 1287.5081 1290.8429 1323.4729 1326.9871 1340.9172 1348.7741 1357.2373 1365.0536 1377.8591 1399.2651 1403.3812 1416.7255 1431.6307 1444.4549 1453.1767 1457.4718 1459.8157 1463.4423 1468.5275 1475.8757 1478.5298 1481.3325 1504.0347 1542.4900 1543.4719 1550.6340 1573.6711 1581.3503 1600.8395 1654.9685 2844.7521 2863.0665 2891.9879 2923.5222 2963.6210 2991.1058 2997.5631 3021.0987 3029.4291 3033.7131 3078.9573 3090.8504 3114.1378 3120.2557 3175.0386 3259.4507 3498.3382 5.1544 4.7508 6.7222 5.0848 4.8882 6.1084 6.3493 3.5204 1.5675 3.9080 3.2354 3.5809 5.9690 6.1639 3.4778 2.0764 2.3746 3.2412 5.1217 2.6574 6.4865 4.5700 4.6264 3.6063 3.0794 8.1116 8.3934 7.0375 5.2954 8.1140 2.1590 6.3326 8.2200 3.3302 4.4277 9.4140 6.3150 3.9228 2.3798 4.0929 2.1431 4.3975 3.7032 6.8638 6.1455 6.0754 8.7193 4.3399 2.8726 6.2188 3.5214 2.4439 8.1528 7.7310 6.2937 1.6033 9.3431 1.4562 3.6404 3.8689 3.5334 2.9522 4.1220 5.0856 1.8782 2.2120 1.4311 2.1312 2.4432 1.8077 2.3973 1.6979 1.6104 1.6364 2.6236 3.1342 2.6934 1.2010 2.1326 2.3314 3.6242 2.0820 1.5003 1.5159 3.8893 2.8007 1.3092 1.6650 1.6404 1.7135 2.2378 3.0750 1.3480 8.9403 1.1705 1.1175 1.1131 1.0775 1.0738 1.0605 8.9351 1.0984 1.0468 1.0574 5.4167 9.3857 10.2792 8.0889 9.7776 9.5787 9.7250 10.6835 1.0690 1.0577 1.0677 1.0382 1.0698 1.0671 1.0981 1.0735 1.0887 1.0916 1.1010 1.0950 1.0962 1.0921 1.0925 1.0975 1.0636 0.0009 0.0064 0.0093 0.0086 0.0172 0.0250 0.0379 0.0322 0.0175 0.0506 0.0465 0.0576 0.1210 0.1355 0.0870 0.0627 0.0736 0.1101 0.2025 0.1219 0.3348 0.2473 0.2571 0.2255 0.2167 0.5958 0.6215 0.5820 0.4425 0.7595 0.2059 0.7297 1.0438 0.4353 0.5910 1.5315 1.0515 0.7053 0.4533 0.7893 0.4804 1.0165 0.8912 1.7204 1.6166 1.7021 2.5238 1.3173 0.9161 2.0239 1.1650 0.8623 2.9157 2.8757 2.5070 0.6592 4.1354 0.7014 1.7900 1.9783 1.8510 1.7364 2.4534 3.1060 1.2085 1.4406 0.9357 1.4303 1.6470 1.2349 1.7275 1.2435 1.2005 1.2292 2.0340 2.4526 2.1918 1.0168 1.8470 2.0685 3.2805 1.9395 1.4653 1.4882 4.0138 2.9057 1.3870 1.7846 1.7804 1.8812 2.5032 3.5473 1.5642 10.5724 1.4135 1.3737 1.3850 1.3486 1.3483 1.3382 11.3531 1.4096 1.3483 1.3670 7.2194 13.1571 14.4281 11.4592 14.2662 14.1128 14.6838 17.2402 5.0972 5.1083 5.2611 5.2283 5.5360 5.6249 5.8136 5.7728 5.8870 5.9190 6.1498 6.1636 6.2636 6.2647 6.4890 6.8696 7.6691 0.0137 0.0697 1.9150 0.1357 1.2606 1.0319 0.9369 0.3204 0.2824 6.6845 4.5706 2.8433 3.3586 1.1282 2.3958 2.4458 3.2767 3.6578 3.4600 4.3759 9.4884 7.1378 0.6011 2.6747 2.2892 3.8952 0.6233 3.6516 1.9490 0.9513 3.0029 1.1034 0.1936 1.7255 12.1050 8.2862 6.4325 3.7396 62.0652 99.1687 71.6112 6.4472 18.5677 4.7065 13.6355 7.4077 5.6541 29.7592 13.2623 17.6929 6.2668 26.0199 34.7329 10.0510 1.6763 2.6401 13.4630 21.6114 20.4752 13.0458 22.2336 92.1232 27.9839 67.7473 8.4857 37.3390 6.1685 126.0137 176.1284 12.6099 68.4629 4.4165 14.0489 31.7884 43.0710 10.5942 34.6413 30.4915 59.5479 9.0485 95.7069 154.0355 23.9160 57.3403 5.1912 70.3540 2.4979 3.2224 6.2619 4.0102 104.3442 39.4320 11.3430 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