Gaussian 09 GINC-KIMIK2033 CBGUSER 000178423 EM64L-G09RevD.01 13-Sep-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 322.27649999999977 0 1 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9491.inp" -scrdir="/scratch/" chk=000178423.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 000178423 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 15 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 7 11 10 14 10 8 14 11 15 29 11 16 8 9 25 10 26 12 13 17 27 18 28 19 16 21 22 20 30 20 31 32 33 34 36 23 35 24 37 24 38 39 1.8281 1.7224 1.3598 1.3435 1.2189 1.4751 1.292 1.3671 1.3714 1.0111 1.3143 1.376 1.5284 1.5071 1.0981 1.5071 1.0962 1.3872 1.3872 1.3949 1.0859 1.3948 1.0849 1.4826 1.3921 1.3953 1.4052 1.3947 1.0861 1.3949 1.0862 1.0932 1.0933 1.093 1.086 1.3989 1.0841 1.4005 1.0853 1.3969 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 8 11 11 15 11 1 1 1 8 8 9 4 4 4 7 7 10 7 7 12 2 2 3 1 1 5 9 9 17 9 9 18 2 2 4 5 5 16 6 6 15 12 12 20 13 13 20 14 14 14 32 32 33 17 17 18 15 15 23 16 16 24 21 21 24 22 22 23 1 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 14 14 15 29 29 16 8 9 25 9 25 25 7 10 26 10 26 26 12 13 13 3 8 8 5 6 6 17 27 27 18 28 28 4 19 19 16 21 21 15 22 22 20 30 30 20 31 31 32 33 34 33 34 34 18 36 36 23 35 35 24 37 37 24 38 38 23 39 39 103.5709 106.1699 103.9102 107.7747 126.0503 126.175 105.0411 109.4539 111.0501 105.8338 113.6188 108.0679 108.4728 109.6947 104.0312 109.5521 111.8058 112.8988 108.4718 119.4293 119.4477 121.123 125.8348 107.0842 127.0809 120.6018 127.4364 111.9618 119.4317 121.4084 119.156 119.4328 123.7025 116.807 118.7725 115.6123 125.6131 104.3956 132.2787 123.3257 110.8268 129.9991 119.1741 120.0049 119.9938 120.0012 120.0055 120.0419 119.9497 109.4803 110.1544 109.645 108.9875 109.6022 108.9548 120.0021 119.9985 119.9993 116.7392 121.864 121.3968 118.4942 121.0444 120.4614 121.2572 119.3145 119.4282 121.0096 119.43 119.5605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 14 14 10 10 14 14 14 8 8 15 15 29 29 11 11 29 29 16 16 11 11 1 1 1 9 9 9 25 25 25 1 1 8 8 25 25 4 4 7 7 26 26 7 7 13 13 7 7 12 12 9 9 27 27 9 9 28 28 2 2 2 4 4 4 5 5 21 21 5 5 16 16 6 6 15 15 12 12 30 30 13 13 31 31 15 15 35 35 16 16 37 37 21 21 38 38 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 11 11 10 10 14 14 8 8 8 14 14 11 11 11 11 15 15 15 15 11 11 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 8 9 25 5 6 3 8 4 19 7 10 26 2 19 1 6 1 6 16 21 16 21 1 5 15 22 4 10 26 4 10 26 4 10 26 12 13 12 13 12 13 2 3 2 3 2 3 17 27 17 27 18 28 18 28 20 30 20 30 20 31 20 31 32 33 34 32 33 34 6 22 6 22 23 35 23 35 24 37 24 37 18 36 18 36 17 36 17 36 24 38 24 38 23 39 23 39 22 39 22 39 173.7637 -59.9918 57.5278 149.9716 -30.0116 -178.6002 1.2933 -0.261 179.2342 121.3118 1.5676 -114.2379 -0.9124 179.6475 -179.9737 0.0119 -0.0356 179.95 -0.0075 179.9972 -179.9455 0.0591 179.9737 -0.0107 0.0058 -179.9891 66.5958 -178.5336 -55.8879 -58.1693 56.7013 179.347 -178.5946 -63.7239 58.9217 146.1247 -33.9064 -89.9725 89.9964 30.2241 -149.807 -1.7846 178.1071 -120.0872 59.8045 114.7779 -65.3304 179.9804 -0.7345 0.0121 179.2971 -179.9779 -2.8327 -0.0095 177.1356 -0.0084 179.8701 -179.3097 0.5688 0.0034 179.384 -177.3357 2.0449 -63.1336 177.0345 57.1396 116.3221 -3.5099 -123.4048 0.0012 179.9966 179.997 -0.0075 -179.9957 -0.0085 0.0097 179.9969 179.9961 0.013 0.0016 -179.9814 0.0025 -179.8896 -179.8761 0.2318 0.0001 179.8922 -179.3811 0.511 -0.0062 179.9886 -179.9935 0.0013 0.0015 -179.9964 179.9847 -0.0133 0.0009 179.9988 -179.9939 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 15931 NPrTT= 81551 LenC2= 13651 LenP2D= 42825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.53D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00413 0.00446 0.00541 0.00935 0.01245 0.01655 0.01774 0.01795 0.02049 0.02072 0.02082 0.02103 0.02109 0.02116 0.02117 0.02131 0.02135 0.02154 0.02159 0.02159 0.02167 0.02179 0.02193 0.02220 0.02272 0.02361 0.02432 0.02524 0.03037 0.04481 0.05122 0.05479 0.06218 0.07492 0.07536 0.08105 0.08426 0.15501 0.15536 0.15902 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16011 0.16013 0.16060 0.16118 0.16551 0.17631 0.18831 0.21512 0.21968 0.21997 0.22013 0.22305 0.22611 0.23714 0.23910 0.24156 0.24597 0.24840 0.24989 0.25170 0.25641 0.27401 0.28379 0.29389 0.31230 0.31809 0.33201 0.33784 0.34163 0.34252 0.34452 0.34504 0.34588 0.34678 0.35147 0.35175 0.35259 0.35270 0.35304 0.35360 0.35458 0.35584 0.35643 0.39602 0.41709 0.42305 0.42770 0.43525 0.44564 0.45381 0.45727 0.45788 0.45941 0.46330 0.46538 0.47042 0.47645 0.48725 0.49191 0.50027 0.52000 0.61500 0.66024 0.95609 RFO step: Lambda=-4.81342273D-08. 1 2 0.00109886 0.00000059 0.00000044 0.00000006 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 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 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 3.64721 3.41789 2.73697 2.73406 2.32685 2.81458 2.46212 2.64513 2.66109 1.92455 2.53080 2.67683 2.92512 2.86360 2.08806 2.92601 2.09272 2.68079 2.68446 2.67072 2.07039 2.66621 2.06960 2.81373 2.71659 2.66103 2.66842 2.67020 2.07025 2.67522 2.07110 2.08729 2.07840 2.08671 2.07089 2.67051 2.06915 2.66726 2.06754 2.69238 2.07012 2.06993 1.68559 1.84023 1.86934 1.86995 2.19768 2.21490 1.83290 1.86029 1.96042 1.79250 2.02252 1.88717 1.92521 2.00110 1.84398 1.89701 1.94546 1.87688 1.89714 2.07025 2.13278 2.08015 2.14436 1.84090 2.29786 2.10648 2.20481 1.97159 2.10211 2.08342 2.09763 2.09899 2.08449 2.09947 2.03012 2.00519 2.24786 1.82801 2.31623 2.13895 1.92232 2.26731 2.09354 2.09631 2.09013 2.09673 2.09950 2.09109 2.09257 1.92472 1.91219 1.93026 1.91204 1.87233 1.91191 2.08920 2.09707 2.09688 2.03560 2.13525 2.11233 2.05724 2.10203 2.12391 2.12096 2.08074 2.08148 2.12007 2.08471 2.07840 2.47929 -1.57112 0.49707 2.86889 -0.30120 -3.13567 0.01714 -0.01016 3.12768 2.16236 0.01305 -2.02032 -0.00233 -3.13956 3.11373 -0.00293 -0.06473 3.10180 0.00578 -3.13622 -3.09848 0.04271 -3.11635 -0.00137 0.00515 3.14002 1.14844 -3.04095 -0.96318 -1.04728 1.04651 3.12428 3.06502 -1.12437 0.95340 2.12072 -1.02541 -2.01858 1.11848 0.13250 -3.01363 -0.01877 3.13544 -2.20301 0.95120 2.01451 -1.11447 3.12181 -0.02774 -0.01539 3.11825 -3.12320 0.04158 0.01384 -3.10457 0.00607 -3.14075 -3.12750 0.00886 -0.00299 -3.13620 3.11522 -0.01799 -1.04589 3.13144 1.02222 2.09139 -0.01447 -2.12368 -0.00685 3.14069 3.13510 -0.00055 -3.13989 0.00123 0.00125 -3.14083 -3.13408 0.00396 0.00023 3.13827 0.00494 3.13726 -3.13140 0.00091 -0.00648 -3.13879 3.12673 -0.00559 -0.00168 3.14069 3.14038 -0.00043 -0.00068 3.13974 -3.13868 0.00174 0.00146 -3.13896 -3.14091 0.00185 0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00001 -0.00011 -0.00006 -0.00002 0.00003 -0.00004 -0.00009 -0.00002 -0.00007 0.00004 0.00009 0.00003 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00018 0.00013 0.00016 -0.00002 -0.00004 -0.00010 -0.00004 -0.00011 -0.00006 -0.00001 -0.00006 -0.00002 -0.00005 -0.00010 -0.00002 -0.00016 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00009 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00015 -0.00013 -0.00001 0.00016 0.00006 0.00005 -0.00008 0.00004 0.00006 0.00006 -0.00004 -0.00004 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00010 -0.00010 0.00003 -0.00007 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00008 0.00008 0.00005 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00069 0.00069 0.00068 -0.00095 -0.00091 0.00006 -0.00006 0.00008 0.00009 0.00007 0.00001 0.00001 -0.00006 -0.00007 0.00000 -0.00004 0.00074 0.00070 0.00001 -0.00013 -0.00073 -0.00088 0.00001 0.00005 -0.00004 0.00005 0.00002 0.00007 0.00003 0.00020 0.00025 0.00020 -0.00003 0.00002 -0.00003 -0.00049 -0.00038 -0.00067 -0.00056 -0.00042 -0.00032 0.00004 -0.00010 0.00007 -0.00007 0.00010 -0.00004 0.00016 0.00014 0.00006 0.00004 -0.00011 -0.00014 0.00000 -0.00004 -0.00006 -0.00009 -0.00004 -0.00007 -0.00005 -0.00006 -0.00002 -0.00002 0.00194 0.00180 0.00198 0.00196 0.00182 0.00200 0.00002 -0.00006 0.00015 0.00006 0.00011 0.00012 -0.00006 -0.00004 -0.00014 -0.00008 -0.00004 0.00001 0.00000 0.00003 0.00004 0.00006 0.00005 0.00003 0.00006 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 3.64738 3.41802 2.73713 2.73404 2.32681 2.81447 2.46208 2.64502 2.66103 1.92454 2.53074 2.67681 2.92507 2.86350 2.08804 2.92585 2.09271 2.68076 2.68442 2.67070 2.07038 2.66620 2.06959 2.81373 2.71653 2.66104 2.66842 2.67018 2.07024 2.67521 2.07109 2.08725 2.07840 2.08671 2.07088 2.67048 2.06914 2.66725 2.06753 2.69236 2.07011 2.06992 1.68567 1.84014 1.86935 1.86999 2.19763 2.21494 1.83291 1.86014 1.96029 1.79249 2.02268 1.88723 1.92526 2.00103 1.84402 1.89707 1.94552 1.87684 1.89709 2.07029 2.13273 2.08015 2.14436 1.84091 2.29785 2.10653 2.20479 1.97157 2.10213 2.08340 2.09763 2.09899 2.08459 2.09937 2.03015 2.00512 2.24790 1.82799 2.31626 2.13893 1.92230 2.26731 2.09356 2.09630 2.09015 2.09673 2.09950 2.09111 2.09255 1.92475 1.91222 1.93018 1.91212 1.87238 1.91178 2.08920 2.09708 2.09687 2.03560 2.13525 2.11234 2.05724 2.10204 2.12390 2.12098 2.08072 2.08149 2.12006 2.08471 2.07841 2.47997 -1.57043 0.49775 2.86794 -0.30211 -3.13561 0.01708 -0.01008 3.12778 2.16243 0.01306 -2.02030 -0.00239 -3.13963 3.11373 -0.00297 -0.06399 3.10250 0.00579 -3.13635 -3.09921 0.04184 -3.11634 -0.00131 0.00510 3.14007 1.14847 -3.04088 -0.96315 -1.04708 1.04676 3.12449 3.06499 -1.12436 0.95337 2.12023 -1.02579 -2.01925 1.11791 0.13207 -3.01394 -0.01874 3.13534 -2.20295 0.95113 2.01461 -1.11450 3.12197 -0.02760 -0.01533 3.11829 -3.12331 0.04144 0.01384 -3.10461 0.00601 -3.14084 -3.12754 0.00879 -0.00304 -3.13626 3.11520 -0.01801 -1.04394 3.13324 1.02420 2.09335 -0.01265 -2.12169 -0.00683 3.14063 3.13524 -0.00048 -3.13978 0.00135 0.00119 -3.14087 -3.13422 0.00388 0.00019 3.13829 0.00494 3.13728 -3.13136 0.00098 -0.00642 -3.13876 3.12679 -0.00555 -0.00166 3.14070 3.14039 -0.00043 -0.00068 3.13975 -3.13872 0.00171 0.00147 -3.13897 -3.14090 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.004323 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.889283e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 15 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 7 11 10 14 10 8 14 11 15 29 11 16 8 9 25 10 26 12 13 17 27 18 28 19 16 21 22 20 30 20 31 32 33 34 36 23 35 24 37 24 38 39 1.93 1.8087 1.4483 1.4468 1.2313 1.4894 1.3029 1.3997 1.4082 1.0184 1.3392 1.4165 1.5479 1.5153 1.105 1.5484 1.1074 1.4186 1.4206 1.4133 1.0956 1.4109 1.0952 1.489 1.4376 1.4082 1.4121 1.413 1.0955 1.4157 1.096 1.1045 1.0998 1.1042 1.0959 1.4132 1.0949 1.4115 1.0941 1.4247 1.0955 1.0954 -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 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 7 10 8 11 11 15 11 1 1 1 8 8 9 4 4 4 7 7 10 7 7 12 2 2 3 1 1 5 9 9 17 9 9 18 2 2 4 5 5 16 6 6 15 12 12 20 13 13 20 14 14 14 32 32 33 17 17 18 15 15 23 16 16 24 21 21 24 22 22 23 1 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 14 14 15 29 29 16 8 9 25 9 25 25 7 10 26 10 26 26 12 13 13 3 8 8 5 6 6 17 27 27 18 28 28 4 19 19 16 21 21 15 22 22 20 30 30 20 31 31 32 33 34 33 34 34 18 36 36 23 35 35 24 37 37 24 38 38 23 39 39 96.5773 105.4373 107.1054 107.14 125.9181 126.9042 105.0171 106.5867 112.324 102.7026 115.882 108.1267 110.3067 114.6548 105.6521 108.6908 111.4666 107.5373 108.698 118.6166 122.1993 119.1836 122.8627 105.4759 131.6575 120.6924 126.3265 112.9636 120.4423 119.3709 120.1852 120.2634 119.4325 120.2908 116.3176 114.8892 128.7928 104.7371 132.7102 122.5527 110.1407 129.907 119.9512 120.1096 119.7559 120.1339 120.2924 119.8107 119.8952 110.2782 109.5602 110.5955 109.5518 107.2764 109.5441 119.7024 120.1533 120.1422 116.6312 122.341 121.0278 117.8714 120.4375 121.6908 121.5222 119.2178 119.26 121.4713 119.4451 119.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 14 14 10 10 14 14 14 8 8 15 15 29 29 11 11 29 29 16 16 11 11 1 1 1 9 9 9 25 25 25 1 1 8 8 25 25 4 4 7 7 26 26 7 7 13 13 7 7 12 12 9 9 27 27 9 9 28 28 2 2 2 4 4 4 5 5 21 21 5 5 16 16 6 6 15 15 12 12 30 30 13 13 31 31 15 15 35 35 16 16 37 37 21 21 38 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 7 7 7 11 11 10 10 14 14 8 8 8 14 14 11 11 11 11 15 15 15 15 11 11 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 8 9 25 5 6 3 8 4 19 7 10 26 2 19 1 6 1 6 16 21 16 21 1 5 15 22 4 10 26 4 10 26 4 10 26 12 13 12 13 12 13 2 3 2 3 2 3 17 27 17 27 18 28 18 28 20 30 20 30 20 31 20 31 32 33 34 32 33 34 6 22 6 22 23 35 23 35 24 37 24 37 18 36 18 36 17 36 17 36 24 38 24 38 23 39 23 39 22 39 22 142.0527 -90.0184 28.4799 164.3753 -17.2576 -179.6609 0.9823 -0.582 179.2031 123.8939 0.7477 -115.7556 -0.1337 -179.8835 178.4036 -0.1677 -3.7087 177.72 0.3311 -179.6919 -177.5296 2.4474 -178.5535 -0.0784 0.2948 179.9099 65.8009 -174.2336 -55.186 -60.005 59.9605 179.0082 175.6125 -64.4219 54.6257 121.5083 -58.7514 -115.6563 64.084 7.5917 -172.6681 -1.0756 179.6475 -126.2233 54.4998 115.4227 -63.8542 178.8664 -1.5893 -0.8819 178.6624 -178.946 2.3824 0.7929 -177.8787 0.3479 -179.9518 -179.1927 0.5076 -0.1713 -179.691 178.4889 -1.0309 -59.9249 179.4181 58.5691 119.8279 -0.8291 -121.6781 -0.3923 179.9485 179.6278 -0.0315 -179.9022 0.0703 0.0714 -179.9561 -179.5696 0.2269 0.0133 179.8098 0.2831 179.7515 -179.4161 0.0523 -0.3711 -179.8395 179.1483 -0.3202 -0.0965 179.9482 179.9306 -0.0247 -0.0392 179.8936 -179.833 0.0998 0.0839 -179.8491 -179.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.27649999999977 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882871 0.000000 4.780842 2.296870 0.000000 3.152488 2.268371 3.540275 0.000000 2.689455 7.271115 7.038332 5.612388 0.000000 2.728785 6.465747 5.628130 5.399479 2.222668 0.000000 1.828137 3.416795 3.076687 2.455893 4.033728 3.120856 0.000000 2.745771 2.307450 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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 0.74100 1.22741 0.97721 1.00683 1.07841 0.80880 1.78941 1.80322 1.80573 0.21151 0.21010 0.20925 0.59611 0.76299 0.80085 0.22653 0.71529 0.69778 1.13228 0.85926 0.95846 0.85560 1.20743 1.22899 1.04704 0.33613 0.41279 0.10505 1.13251 0.85913 0.97974 0.84342 1.22580 1.09337 1.06810 0.40880 0.36483 0.18533 1.15988 0.83014 0.89272 0.79743 0.93773 0.92612 1.03452 0.08970 0.19655 0.18483 1.15907 0.83108 0.83087 0.70804 1.00681 1.12838 1.02224 0.08608 0.39203 0.20291 1.15966 0.83036 0.87863 0.73521 0.96826 0.91919 1.07432 0.01198 0.20224 0.18538 1.17428 0.81395 0.71010 0.83580 0.83518 0.87593 0.93386 0.09480 0.11047 0.31274 1.17424 0.81393 0.73469 0.61972 0.88700 0.95469 0.81492 0.06317 0.28128 0.04070 1.17431 0.81387 0.75411 0.33778 0.79908 0.88952 0.93588 0.21431 -0.17905 -0.24632 1.17450 0.81377 0.80498 0.22862 0.81911 0.78310 0.89249 0.14543 0.12801 0.04539 1.17421 0.81409 0.77147 0.46481 0.88811 0.88057 0.86546 0.00622 0.17695 0.25565 1.17433 0.81398 0.75391 0.54524 0.76679 0.92897 0.94704 0.22339 0.06129 0.21090 1.17433 0.81395 0.75279 0.52000 0.76057 0.94302 0.93750 0.22742 0.05899 0.14243 1.17445 0.81399 0.80430 0.22516 0.90181 0.82747 0.81028 0.07222 0.12678 0.00831 1.17424 0.81392 0.76336 0.24584 0.89073 0.83816 0.91465 -0.07085 0.15141 0.00858 1.17424 0.81389 0.76476 0.34340 0.87099 0.85929 0.91682 -0.03237 0.16234 0.09713 1.17438 0.81410 0.75578 0.51347 0.75897 0.93575 0.93154 0.23647 0.07349 0.04548 1.17438 0.81408 0.75521 0.51656 0.75940 0.92762 0.93950 0.24473 -0.02256 0.14025 1.17411 0.81432 0.72687 0.70258 0.91734 0.94390 0.91018 0.17628 0.20184 0.17576 1.17438 0.81412 0.75603 0.52416 0.75905 0.94585 0.91934 0.23469 0.13595 -0.01832 1.17429 0.81414 0.74540 0.52370 0.89344 0.82831 0.92872 0.06156 0.22042 0.19301 1.17435 0.81405 0.75239 0.54504 0.90432 0.79337 0.93014 0.03356 0.20762 0.19760 1.17437 0.81414 0.75499 0.50976 0.92220 0.79917 0.90352 0.13839 0.19363 0.00612 1.17436 0.81414 0.75372 0.50888 0.91331 0.80810 0.90757 0.08453 0.23217 0.03617 0.50834 0.12475 0.50852 0.17611 0.51815 0.21494 0.51723 0.20447 0.49208 0.19095 0.52021 0.24389 0.52124 0.24756 0.50718 0.24046 0.50719 0.23416 0.50770 0.24802 0.51952 0.24441 0.52056 0.24549 0.51746 0.23330 0.51972 0.25067 0.51959 0.24953 0.2663 0.4602 -4.5644 4.5952 -132.6471 -140.3099 -141.8216 -1.4325 -3.8184 3.0083 5.6124 -2.0504 -3.5621 -1.4325 -3.8184 3.0083 -17.1491 59.4772 -19.3582 17.4864 4.0503 -72.1669 -44.2444 21.6101 11.1319 -27.9797 -8303.2286 -1712.0168 -1217.6724 -232.1087 -193.8739 27.9314 -44.2709 -26.4063 15.2230 -1841.1855 -1668.4184 -477.9059 61.8623 60.7715 41.8321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27649999999977 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064407 0.000000 4.936805 2.355685 0.000000 3.255823 2.337143 3.634180 0.000000 2.795541 7.640867 6.943195 6.039000 0.000000 2.816852 6.360184 5.126246 5.384416 2.283764 0.000000 1.930019 3.557593 3.160131 2.556915 4.135295 2.976393 0.000000 2.797615 2.385782 2.539307 1.489409 5.349843 4.249633 1.547909 0.000000 2.871077 3.774799 3.648721 3.139855 4.729736 3.666278 1.515350 2.596176 0.000000 4.231607 1.448344 1.231317 2.420784 6.582633 5.086644 2.558851 1.548377 3.110399 0.000000 1.808670 6.306406 5.544819 4.876077 1.399744 1.339240 2.792122 4.035419 3.543186 5.201924 0.000000 3.954094 4.483691 3.803154 4.409633 5.191624 3.753763 2.523473 3.637546 1.418612 3.702592 4.060476 0.000000 3.382074 4.018307 4.623252 3.128344 5.385645 4.818045 2.570678 3.257587 1.420553 3.843062 4.395875 2.448613 0.000000 4.489863 1.446804 3.486753 1.302899 7.240059 6.378897 3.438845 2.248874 3.697579 2.303585 6.020996 4.770072 3.563601 0.000000 3.988769 8.487466 7.445247 7.134695 1.408188 2.339959 4.962062 6.248697 5.483804 7.300461 2.259220 5.615424 6.316204 8.273499 0.000000 3.961904 7.767346 6.426589 6.767240 2.253772 1.416516 4.373521 5.661489 4.911581 6.476885 2.187045 4.810182 5.989336 7.786472 1.437557 0.000000 5.115933 5.259935 4.845065 5.368365 6.180372 4.947611 3.831107 4.841876 2.457943 4.759783 5.212776 1.413286 2.827505 5.540876 6.546489 5.822654 0.000000 4.684660 4.868585 5.510156 4.376042 6.340497 5.792652 3.859047 4.561009 2.455359 4.867995 5.474232 2.823461 1.410897 4.543456 7.152743 6.825086 2.446022 0.000000 5.687321 2.474578 4.786441 2.519000 8.459442 7.776306 4.820729 3.718418 4.857324 3.686589 7.319288 5.913635 4.359487 1.488963 9.569076 9.169753 6.449764 5.063669 0.000000 5.420023 5.429281 5.606998 5.357248 6.699622 5.853172 4.355642 5.221057 2.840907 5.260010 5.828065 2.448992 2.451474 5.446414 7.261976 6.758795 1.413007 1.415665 6.078271 0.000000 5.326716 9.894349 8.803051 8.516763 2.579909 3.678697 6.365166 7.654219 6.816102 8.699219 3.651437 6.857099 7.591146 9.669228 1.408157 2.495583 7.669863 8.328756 10.946249 8.371086 0.000000 5.306986 8.644621 7.019719 7.915383 3.596928 2.562597 5.447098 6.693783 5.891049 7.289071 3.574136 5.500963 7.058923 8.842995 2.467274 1.412068 6.398878 7.774943 10.262176 7.489691 2.900474 0.000000 6.363543 10.570543 9.215235 9.430122 3.776415 4.213581 7.115894 8.418837 7.523741 9.291398 4.583849 7.327608 8.435214 10.514029 2.400824 2.815591 8.087582 9.099220 11.853495 8.946124 1.413174 2.474233 0.000000 6.355333 10.017602 8.429556 9.168943 4.165075 3.785932 6.731146 8.006539 7.129826 8.674815 4.553841 6.742790 8.205191 10.150264 2.789624 2.418595 7.525397 8.855490 11.548796 8.554108 2.476349 1.411452 1.424746 0.000000 2.425647 4.090285 2.988643 3.476316 3.974249 2.283471 1.104952 2.163608 2.163188 2.813518 2.578888 2.591086 3.470305 4.266762 4.524652 3.680611 4.002529 4.616965 5.713736 4.832768 5.912100 4.599434 6.491379 5.946392 0.000000 2.867677 3.090189 2.916246 2.121756 5.251435 4.211911 2.157651 1.107419 3.509965 2.173303 3.994971 4.481731 4.249531 2.957737 6.123317 5.565844 5.778528 5.597910 4.359530 6.249442 7.499252 6.588334 8.259208 7.868051 2.426147 0.000000 4.171595 4.804826 3.558363 4.885579 5.094542 3.277768 2.708070 3.820947 2.176555 3.766409 3.929969 1.095604 3.439870 5.284221 5.295892 4.267449 2.180547 3.918978 6.554628 3.442518 6.514393 4.766145 6.818435 6.066885 2.306266 4.473800 0.000000 3.150353 4.020162 4.999148 2.604811 5.430705 5.183082 2.786013 3.160675 2.178623 4.016675 4.517599 3.439443 1.095184 3.188661 6.538899 6.379989 3.922427 2.179177 3.839797 3.444987 7.816219 7.571033 8.791695 8.685715 3.842847 4.056349 4.341803 0.000000 3.011256 8.047867 7.606830 6.228618 1.018426 3.253012 4.644216 5.762317 5.191127 7.111657 2.160785 5.813519 5.612660 7.473829 2.177733 3.247858 6.726595 6.550355 8.582164 7.061894 2.983276 4.547137 4.336230 4.958647 4.682869 5.665706 5.863824 5.495587 0.000000 6.011094 6.037878 5.347094 6.363486 6.780064 5.403590 4.698678 5.718681 3.447688 5.478687 5.868921 2.175869 3.923011 6.480503 6.942715 6.111441 1.095527 3.440791 7.395509 2.179683 7.966703 6.457872 8.206752 7.527777 4.671790 6.603700 2.507885 5.017868 7.401390 0.000000 5.352525 5.428870 6.394675 4.833227 7.038515 6.734161 4.742624 5.297285 3.446895 5.650269 6.279212 3.919396 2.174687 4.917078 7.935024 7.739045 3.439157 1.095981 5.137127 2.179886 9.066183 8.739288 9.911684 9.766652 5.592248 6.326041 5.014864 2.508210 7.115259 4.346959 0.000000 6.211069 2.754427 5.034683 3.221335 8.907040 8.150858 5.181162 4.283151 4.896685 4.044764 7.758554 5.795289 4.253373 2.139398 9.971975 9.529010 6.098092 4.658899 1.104547 5.590012 11.341936 10.573997 12.210000 11.866530 6.072287 5.089664 6.525559 3.899430 9.055561 6.995491 4.633878 0.000000 5.588892 3.405634 5.607342 2.673583 8.340831 7.957602 5.086436 4.097480 5.154466 4.430053 7.324057 6.351195 4.471870 2.126782 9.547735 9.312070 6.884511 5.202430 1.099841 6.385726 10.887257 10.496482 11.894749 11.720751 6.071879 4.658793 7.059374 3.720701 8.332895 7.896000 5.125304 1.800772 0.000000 6.481746 2.749145 5.042499 3.233891 9.270561 8.497317 5.578042 4.292092 5.760163 4.052852 8.099013 6.756268 5.396613 2.143148 10.358022 9.905588 7.337330 6.109124 1.104238 7.048624 11.745831 10.959241 12.624271 12.271658 6.372828 4.758552 7.298952 4.908362 9.417537 8.231643 6.203388 1.778711 1.800434 0.000000 5.738248 10.544198 9.624940 8.988580 2.951103 4.537264 7.006401 8.263929 7.441821 9.417845 4.240637 7.603499 8.066777 10.188898 2.198059 3.496364 8.369385 8.788723 11.396097 8.935439 1.094945 3.995387 2.188867 3.470779 6.680135 8.098207 7.371103 8.187452 2.980970 8.725859 9.429480 11.813996 11.236832 12.218530 0.000000 6.468183 6.298590 6.538697 6.346790 7.607565 6.826626 5.451457 6.284175 3.936773 6.239351 6.821657 3.442622 3.443978 6.336283 8.110830 7.635998 2.180172 2.182447 6.812592 1.095867 9.137240 8.286186 9.663165 9.279081 5.905610 7.326994 4.349004 4.350211 7.938177 2.513457 2.512211 6.194301 7.111306 7.769623 9.673608 0.000000 5.692887 8.383797 6.553347 7.951397 4.433385 2.878661 5.468561 6.627001 5.882563 6.995274 4.111488 5.318426 7.156650 8.759145 3.463427 2.180894 6.209363 7.837393 10.204078 7.427914 3.994558 1.094094 3.472602 2.193570 4.503395 6.547434 4.430233 7.760043 5.427977 6.153023 8.860914 10.476166 10.550111 10.846256 5.089476 8.211331 0.000000 7.387492 11.664445 10.300868 10.494664 4.716728 5.308362 8.200127 9.504722 8.578250 10.386760 5.630425 8.357788 9.449034 11.591902 3.399606 3.910766 9.051463 10.063895 12.919455 9.885513 2.169888 3.455088 1.095458 2.180743 7.586620 9.330679 7.855945 9.797466 5.146592 9.123055 10.844693 13.273979 12.934929 13.698498 2.512358 10.551751 4.365135 0.000000 7.376135 10.778161 9.048297 10.082815 5.258774 4.711776 7.611777 8.860612 7.969391 9.408746 5.588515 7.448458 9.089386 11.011303 3.884703 3.414928 8.160944 9.677827 12.428623 9.260399 3.455772 2.170726 2.178737 1.095360 6.761028 8.720051 6.692693 9.632205 6.051229 8.035370 10.613818 12.718818 12.655350 13.127211 4.359381 9.932219 2.524790 2.492617 0.000000 0.4165282 0.1204127 0.1134065 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 81551 LenC2= 13359 LenP2D= 41469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.99D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1405.79325964394 -1405.67800712313 0.115252520809 -1406.11630800694 -0.438300883810 -1406.10570262960 0.010605377336 -1406.21357593750 -0.107873307901 -1406.25258771424 -0.039011776737 -1406.25461278857 -0.002025074335 -1406.25495107619 -0.000338287617 -1406.25500964275 -0.000058566560 -1406.25491406883 0.000095573923 -1406.25491248129 0.000001587533 -1406.25491493975 -0.000002458453 -1406.25491500885 -0.000000069103 -1406.25491506530 -0.000000056449 -1406.25491507239 -0.000000007095 -1406.25491507270 -0.000000000309 -1406.25491507272 -0.000000000020 -1406.25491507279 -0.000000000069 -1406.25491507 18 1.402417433782e+03 -7.568920172985e+03 2.623632475685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04751170e-01 1.81045021e-01 -1.79576063e+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 16 8 8 7 7 7 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 0.023048780 -0.045442246 -0.027252415 0.044012911 0.031529213 0.033616203 0.005851357 0.007320430 0.030545175 -0.004414061 -0.014433638 -0.008873434 0.001625120 -0.013400582 -0.034156312 0.018467723 0.004424178 0.032232859 -0.007049628 0.009929795 0.026928318 -0.008865833 -0.005886581 -0.016209009 0.002364508 -0.023727593 0.000923919 -0.033112731 -0.014908512 0.031660638 0.002708270 0.005142844 0.008065807 0.000425371 0.008742711 0.013230103 0.002062891 0.011536880 -0.021065433 0.007219811 -0.006080426 -0.078454448 -0.020533211 -0.002200809 -0.020081712 -0.017123979 0.019020016 0.031136903 0.002020146 0.008741522 0.007800064 -0.000449217 0.004104973 -0.008672796 -0.002220868 -0.001827795 -0.001983252 -0.000829167 0.013705135 -0.002854297 -0.003101497 -0.001837207 -0.005796084 -0.000429829 0.003327148 0.007629180 -0.009594218 -0.001929148 -0.015023628 0.002945842 0.004451448 0.015636871 -0.000342614 -0.000984887 0.004923097 -0.005417025 -0.006669670 0.001989562 0.000187430 -0.003942887 0.005607327 -0.001226218 -0.009400591 0.001070723 0.001834982 -0.001730530 -0.006405554 0.000470290 0.004347083 0.004711698 -0.001217485 0.001806944 -0.006294687 0.003763814 0.007395981 -0.000688536 -0.002302301 -0.001724134 -0.002709287 0.008184157 0.001039059 0.000668128 -0.002567891 -0.001771940 -0.006978456 -0.000734801 0.006800871 -0.001396136 0.003227252 0.000970676 0.005491609 -0.005156642 0.001099273 -0.002390620 -0.003731440 0.002462998 0.003417914 0.078454448 0.015230605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.29512402487 -1406.29513320537 -0.000009180500 -1406.29513311063 0.000000094735 -1406.29513325714 -0.000000146503 -1406.29513326679 -0.000000009651 -1406.29513326928 -0.000000002496 -1406.29513326935 -0.000000000065 -1406.29513326930 0.000000000048 -1406.29513327 8 1.400399375565e+03 -7.416806627042e+03 2.549003049280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.108912 -18.833759 -18.790806 -14.062479 -14.022268 -13.996559 -10.051133 -10.019187 -9.994802 -9.975386 -9.961098 -9.951565 -9.933968 -9.923328 -9.923305 -9.916027 -9.910401 -9.909789 -9.908734 -9.908554 -9.908183 -9.908172 -9.906598 -9.904865 -7.709967 -5.733307 -5.728295 -5.719040 -1.040721 -0.980574 -0.945974 -0.868274 -0.816360 -0.790082 -0.774608 -0.756370 -0.724405 -0.697710 -0.678275 -0.677339 -0.669480 -0.652618 -0.602805 -0.576486 -0.568333 -0.555211 -0.551750 -0.545506 -0.526040 -0.521355 -0.492619 -0.477984 -0.461401 -0.458597 -0.442230 -0.427898 -0.417188 -0.408681 -0.405530 -0.403759 -0.401392 -0.398722 -0.392790 -0.391134 -0.382189 -0.377435 -0.374392 -0.370199 -0.360613 -0.351211 -0.330997 -0.327845 -0.325977 -0.317950 -0.317237 -0.310278 -0.306319 -0.295550 -0.279646 -0.274606 -0.257166 -0.246208 -0.234484 -0.231942 -0.228040 -0.226531 -0.208158 -0.192158 -0.083385 -0.062173 -0.050612 -0.044804 -0.039218 -0.020957 -0.010550 0.006313 0.015247 0.053320 0.056247 0.072587 0.087829 0.095650 0.097053 0.106889 0.109808 0.117766 0.123008 0.127305 0.129547 0.135352 0.138571 0.139576 0.147045 0.149892 0.151903 0.154991 0.159030 0.173437 0.178094 0.181884 0.185687 0.192867 0.195729 0.205359 0.215150 0.219494 0.225613 0.233383 0.237650 0.247694 0.253241 0.257555 0.263418 0.265171 0.269609 0.280760 0.282840 0.293121 0.304747 0.306117 0.312908 0.317421 0.319042 0.326587 0.330204 0.339962 0.345243 0.345849 0.353593 0.358666 0.361554 0.362217 0.366333 0.368629 0.374033 0.375834 0.383144 0.386326 0.393630 0.399885 0.400905 0.406372 0.412143 0.413329 0.420200 0.421279 0.428944 0.430679 0.433884 0.440080 0.460594 0.463486 0.468417 0.476637 0.482355 0.488365 0.501307 0.506203 0.512250 0.519605 0.527443 0.556297 0.569625 0.584852 0.590551 0.592564 0.598708 0.607492 0.615640 0.622756 0.627013 0.638954 0.645078 0.651622 0.660182 0.661161 0.678714 0.698141 0.706223 0.723654 0.724933 0.736264 0.760004 0.763929 0.793367 0.810926 0.815459 0.817303 0.832332 0.850844 0.859843 0.887245 0.892087 0.902295 0.910953 0.916210 0.917715 0.933191 0.943847 0.963806 0.971639 0.974462 0.985858 1.009506 1.036564 1.042139 1.055291 1.075159 1.086632 1.095073 1.114215 1.138833 1.144406 1.148730 1.154745 1.179699 1.192601 1.222269 1.250049 1.267567 1.287968 1.365675 1.380973 1.429488 1.449663 1.467591 1.515610 1.529233 1.647741 1.699908 5.141643 5.156515 5.270488 7.506632 22.306984 22.331834 22.387206 22.423974 22.457451 22.523614 22.540466 22.555481 22.572355 22.579330 22.607506 22.634215 22.641664 22.660470 22.668387 22.684966 22.768847 22.778052 31.478588 31.511307 31.568120 41.476465 41.520514 191.772879 121.095920 29.115072 29.116430 22.044604 22.046058 22.046389 15.955581 15.956002 15.955492 15.955749 15.956912 15.954130 15.953349 15.954955 15.955114 15.955585 15.956028 15.955739 15.956671 15.955384 15.954619 15.954935 15.955019 15.956575 18.392796 17.452447 17.460550 17.473103 2.394350 2.701320 1.799455 2.186097 2.077921 1.559923 1.564544 1.618167 1.713685 1.693669 1.666219 1.608214 1.625888 1.904868 1.773873 1.538086 1.814547 1.586175 1.551271 1.644155 1.796912 1.564854 1.337842 1.200162 1.382084 1.326520 1.403885 1.427106 1.507663 1.733464 1.361599 1.278866 1.392342 1.492370 1.298366 1.678178 1.476457 1.442556 1.388943 1.507950 1.609965 1.855532 1.630086 1.512209 1.285245 1.395495 1.298969 1.223341 1.486905 1.650142 1.453132 2.183250 1.990465 1.545831 2.223546 1.807099 1.270565 1.262444 1.397756 1.655958 2.118792 1.694811 1.568763 2.033705 1.416513 1.595017 1.836694 1.913440 2.620975 1.462239 2.392927 1.633472 1.629542 1.239781 1.359874 1.883770 1.763991 1.414086 1.300185 1.241740 1.248864 1.214410 1.220109 1.323353 1.492035 1.339393 1.248639 1.532695 1.636622 1.506861 1.472988 1.755848 1.545582 1.852517 1.597017 1.403001 1.484221 1.611623 1.418556 1.406743 1.182207 1.274504 1.344170 1.463041 1.334512 1.358322 1.334845 1.506935 1.304805 1.510793 1.403373 1.549454 1.566430 1.822441 1.764425 1.534625 1.596357 1.876857 1.937156 1.935160 1.656143 1.954947 1.839276 1.727592 1.782164 1.673141 2.157472 1.702792 1.871351 1.789689 1.785430 1.883458 1.998259 1.805293 1.850618 1.810688 2.232714 1.849662 2.032718 2.323791 2.129513 1.885660 2.249289 2.111106 2.281467 2.166102 2.171176 1.814512 2.481580 2.732549 2.458186 2.436886 2.101632 2.244767 2.259721 2.197483 2.061012 2.147918 2.262665 2.304784 2.141432 3.005717 2.970226 2.462145 2.395029 2.169642 2.299003 2.102841 2.131712 2.788527 2.276733 2.356504 2.408167 2.539585 2.571469 2.556301 2.569033 2.589993 2.663010 2.833666 2.699026 2.700564 2.899662 2.705658 2.794273 2.782362 2.895502 2.917626 2.846413 2.750442 2.896960 2.832979 2.919383 2.781581 2.945059 2.918616 3.022307 2.781642 2.786013 2.927919 2.783770 2.766692 2.965772 2.771651 2.666059 3.186880 2.855429 2.708935 2.580199 2.767202 2.772576 2.755942 2.893048 2.810258 2.855908 3.848370 3.039165 3.575389 4.173667 3.156831 5.210132 5.261873 13.875901 13.838024 13.876804 29.815422 57.409156 57.407885 57.406862 57.407506 57.402807 57.407223 57.408082 57.405833 57.405246 57.402485 57.387035 57.393377 57.396263 57.388975 57.393517 57.396549 57.381525 57.382382 80.072134 80.069038 80.069162 105.848095 105.841423 495.352606 1.400399375565D+03 PT5821.400S 2017-09-13T19:44:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N N N 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 0.331579 -0.143039 -0.161031 -0.049618 -0.367522 0.034771 -0.697109 -0.384344 0.506507 0.164615 -0.297536 -0.425849 -0.331005 0.235229 0.269965 0.029516 -0.239413 -0.249171 -0.743180 -0.245266 -0.382996 -0.352445 -0.216297 -0.232964 0.366909 0.315378 0.266901 0.278301 0.316963 0.235904 0.231207 0.252366 0.258649 0.244276 0.236075 0.233950 0.249238 0.229604 0.230882 0.00000 -13.99656 -10.05113 -10.01919 -9.99480 -9.97539 -9.96110 -9.95156 -9.93397 -9.92333 -9.92330 -9.91603 -9.91040 -9.90979 -9.90873 -9.90855 -9.90818 -9.90817 -9.90660 -9.90486 -7.70997 -5.73331 -5.72830 -5.71904 -1.04072 -0.98057 -0.94597 -0.86827 -0.81636 -0.79008 -0.77461 -0.75637 -0.72440 -0.69771 -0.67828 -0.67734 -0.66948 -0.65262 -0.60280 -0.57649 -0.56833 -0.55521 -0.55175 -0.54551 -0.52604 -0.52135 -0.49262 -0.47798 -0.46140 -0.45860 -0.44223 -0.42790 -0.41719 -0.40868 -0.40553 -0.40376 -0.40139 -0.39872 -0.39279 -0.39113 -0.38219 -0.37744 -0.37439 -0.37020 -0.36061 -0.35121 -0.33100 -0.32785 -0.32598 -0.31795 -0.31724 -0.31028 -0.30632 -0.29555 -0.27965 -0.27461 -0.25717 -0.24621 -0.23448 -0.23194 -0.22804 -0.22653 -0.20816 -0.19216 -0.08338 -0.06217 -0.05061 -0.04480 -0.03922 -0.02096 -0.01055 0.00631 0.01525 0.05332 0.05625 0.07259 0.08783 0.09565 0.09705 0.10689 0.10981 0.11777 0.12301 0.12731 0.12955 0.13535 0.13857 0.13958 0.14704 0.14989 0.15190 0.15499 0.15903 0.17344 0.17809 0.18188 0.18569 0.19287 0.19573 0.20536 0.21515 0.21949 0.22561 0.23338 0.23765 0.24769 0.25324 0.25756 0.26342 0.26517 0.26961 0.28076 0.28284 0.29312 0.30475 0.30612 0.31291 0.31742 0.31904 0.32659 0.33020 0.33996 0.34524 0.34585 0.35359 0.35867 0.36155 0.36222 0.36633 0.36863 0.37403 0.37583 0.38314 0.38633 0.39363 0.39989 0.40090 0.40637 0.41214 0.41333 0.42020 0.42128 0.42894 0.43068 0.43388 0.44008 0.46059 0.46349 0.46842 0.47664 0.48236 0.48836 0.50131 0.50620 0.51225 0.51961 0.52744 0.55630 0.56962 0.58485 0.59055 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255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74107 1.22729 0.97870 1.00636 1.08606 0.85181 1.78811 1.80665 1.79985 0.21212 0.20973 0.21078 0.57189 0.80308 0.71629 0.28432 0.82169 0.63216 1.13251 0.85912 0.96480 0.90297 1.12829 1.21829 1.04099 0.30933 0.46019 0.21794 1.13256 0.85908 0.98531 0.84436 1.27325 1.02596 1.06905 0.41526 0.34792 0.19969 1.15987 0.83019 0.88972 0.79978 0.91858 0.90962 1.06305 -0.02023 0.25758 0.25994 1.15913 0.83111 0.82641 0.73893 0.96371 1.15159 1.00695 0.08800 0.44605 0.20547 1.15975 0.83031 0.87911 0.77678 0.99188 0.92063 1.01206 0.10348 0.28858 0.09424 1.17440 0.81393 0.70806 0.88314 0.85220 0.86263 0.87310 0.10371 0.13649 0.27131 1.17433 0.81397 0.73201 0.63834 0.87341 0.94120 0.80041 -0.00352 0.27413 0.07616 1.17438 0.81396 0.75259 0.38329 0.81408 0.88076 0.89408 0.08275 -0.18134 -0.13875 1.17469 0.81378 0.80478 0.28521 0.79284 0.73397 0.89181 0.12109 0.13654 0.05852 1.17438 0.81418 0.77021 0.47512 0.84597 0.84277 0.86503 -0.00905 0.21791 0.16646 1.17441 0.81401 0.75587 0.56270 0.79195 0.91649 0.89684 0.21822 0.07084 0.21283 1.17439 0.81399 0.75319 0.55364 0.78523 0.93315 0.89272 0.21221 0.06809 0.16972 1.17464 0.81396 0.80600 0.27758 0.93826 0.77680 0.75165 -0.02663 0.16657 0.05073 1.17433 0.81400 0.76120 0.29658 0.90299 0.83516 0.85729 -0.11030 0.19303 -0.00491 1.17434 0.81396 0.76307 0.38452 0.84167 0.83358 0.92364 -0.01972 0.21077 0.03679 1.17442 0.81414 0.75582 0.52160 0.79075 0.92460 0.88929 0.19561 0.06184 0.09141 1.17441 0.81413 0.75468 0.52769 0.79404 0.91511 0.89667 0.23064 -0.02066 0.14765 1.17414 0.81435 0.72583 0.71593 0.88385 0.94479 0.92762 0.15125 0.21003 0.19364 1.17443 0.81416 0.75620 0.53856 0.78530 0.93738 0.87652 0.18599 0.13451 0.03640 1.17433 0.81417 0.74609 0.53451 0.89556 0.80613 0.92866 0.04698 0.24758 0.16578 1.17437 0.81409 0.75186 0.55116 0.91749 0.77517 0.92405 0.02880 0.23291 0.17296 1.17442 0.81418 0.75470 0.52469 0.93452 0.77431 0.89184 0.13668 0.23128 -0.02213 1.17441 0.81418 0.75361 0.52378 0.91424 0.77946 0.91160 0.03375 0.24557 0.07719 0.49911 0.12435 0.50269 0.19650 0.51358 0.23493 0.51323 0.22038 0.48816 0.19423 0.51556 0.25453 0.51617 0.25794 0.50189 0.24302 0.50414 0.24220 0.50226 0.24671 0.51418 0.25169 0.51579 0.25468 0.51281 0.24000 0.51566 0.25932 0.51563 0.25845 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 S O O N N N 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 0.252042 -0.234433 -0.152445 -0.068101 -0.417362 -0.056812 -0.678953 -0.320445 0.524185 0.186772 -0.162975 -0.414171 -0.356330 0.270437 0.280623 0.037380 -0.219472 -0.234367 -0.741432 -0.239447 -0.359786 -0.342865 -0.214498 -0.227791 0.376536 0.300820 0.251495 0.266393 0.317607 0.229908 0.225891 0.255098 0.253660 0.251035 0.234139 0.229527 0.247186 0.225022 0.225929 0.00000 -1.26872984e-01 4.96451395e-02 -1.68000304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3225 0.1262 -4.2701 4.2842 -123.0232 -140.2136 -143.9849 0.9587 -8.0754 3.3572 12.7174 -4.4730 -8.2443 0.9587 -8.0754 3.3572 6.1834 45.9547 26.4052 38.4405 -27.6149 -67.2546 -46.4735 9.1529 19.4531 -32.7349 -8538.6562 -1966.3101 -1384.0632 -411.1519 55.4344 -281.2443 4.6904 262.9672 66.8976 -2052.2356 -1737.6785 -574.8786 89.1404 130.5298 -48.1939 0 -1406.2951333 9.638E-9 1.799E-5 9.4550525,-3.3255994,-6.1294532,0.7127523,-6.0038871,2.4959765 C01 [X(C18H15N3O2S1)] -0.126873 0.0496451 -1.680003 @ -0.000026225 0.000000145 0.000006108 0.000074326 0.000033237 -0.000016097 0.000000431 -0.000002124 -0.000025501 -0.000007473 0.000005289 0.000032278 0.000023184 0.000014777 0.000037290 -0.000026003 -0.000001289 -0.000008396 0.000035189 0.000018354 0.000021637 0.000041288 -0.000020089 -0.000003305 -0.000023096 0.000032942 0.000008110 -0.000070233 -0.000023846 0.000008765 0.000004238 -0.000008451 -0.000035564 0.000019000 -0.000010762 -0.000024664 -0.000030474 -0.000038918 0.000026860 -0.000054888 -0.000019510 -0.000020716 0.000012669 0.000006015 0.000010727 0.000016247 -0.000010412 -0.000022212 0.000001679 -0.000006831 0.000001162 0.000004025 -0.000005978 -0.000010966 0.000014970 0.000026496 0.000016870 0.000001271 0.000004061 0.000000721 -0.000013028 0.000003897 0.000004942 -0.000003182 0.000001486 0.000000861 0.000010853 0.000003404 0.000005993 -0.000004126 0.000002887 -0.000004578 0.000005058 0.000009496 -0.000003761 -0.000010042 0.000005151 0.000003652 0.000003252 0.000004457 0.000001890 0.000014983 0.000009410 -0.000005852 -0.000005854 -0.000004071 0.000005174 0.000000087 -0.000002539 -0.000003248 0.000000735 -0.000001161 -0.000000696 -0.000003920 -0.000012883 0.000006307 0.000004263 -0.000001871 -0.000005280 -0.000009850 -0.000019010 -0.000008399 0.000001020 0.000001577 0.000003419 -0.000000382 -0.000003265 -0.000005633 -0.000003102 0.000003341 0.000000758 -0.000000246 0.000002572 -0.000000711 0.000003359 0.000004015 0.000002054 322.27649999999977 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000178423 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27649999999977 0 1 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3032.inp" -scrdir="/scratch/" chk=000178423-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 000178423 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000041 0.080898 0.027512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.581586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.1090431454 278 648 278 88 88 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 39 39 39 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 0 322.27649999999977 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.064408 0.000000 4.936805 2.355686 0.000000 3.255824 2.337143 3.634180 0.000000 2.795541 7.640867 6.943195 6.039000 0.000000 2.816852 6.360185 5.126245 5.384416 2.283765 0.000000 1.930019 3.557594 3.160131 2.556915 4.135295 2.976393 0.000000 2.797615 2.385782 2.539307 1.489409 5.349843 4.249633 1.547908 0.000000 2.871078 3.774800 3.648722 3.139856 4.729735 3.666278 1.515351 2.596176 0.000000 4.231607 1.448344 1.231317 2.420784 6.582633 5.086643 2.558850 1.548376 3.110399 0.000000 1.808669 6.306406 5.544819 4.876077 1.399744 1.339241 2.792122 4.035419 3.543186 5.201924 0.000000 3.954095 4.483690 3.803154 4.409632 5.191624 3.753763 2.523473 3.637545 1.418611 3.702591 4.060476 0.000000 3.382075 4.018307 4.623252 3.128344 5.385644 4.818045 2.570679 3.257587 1.420552 3.843062 4.395874 2.448613 0.000000 4.489863 1.446804 3.486754 1.302899 7.240059 6.378897 3.438846 2.248874 3.697579 2.303586 6.020996 4.770071 3.563602 0.000000 3.988768 8.487466 7.445247 7.134695 1.408188 2.339959 4.962062 6.248697 5.483803 7.300461 2.259220 5.615424 6.316203 8.273499 0.000000 3.961904 7.767347 6.426589 6.767240 2.253773 1.416516 4.373521 5.661489 4.911581 6.476885 2.187045 4.810182 5.989336 7.786472 1.437557 0.000000 5.115933 5.259936 4.845065 5.368365 6.180372 4.947611 3.831108 4.841876 2.457944 4.759784 5.212776 1.413286 2.827506 5.540876 6.546489 5.822654 0.000000 4.684660 4.868584 5.510156 4.376041 6.340497 5.792652 3.859047 4.561008 2.455359 4.867995 5.474231 2.823461 1.410897 4.543455 7.152743 6.825086 2.446022 0.000000 5.687322 2.474577 4.786441 2.519000 8.459442 7.776306 4.820730 3.718418 4.857324 3.686589 7.319289 5.913635 4.359488 1.488962 9.569076 9.169753 6.449764 5.063669 0.000000 5.420023 5.429281 5.606998 5.357248 6.699622 5.853172 4.355643 5.221057 2.840907 5.260010 5.828065 2.448993 2.451474 5.446414 7.261976 6.758794 1.413008 1.415665 6.078271 0.000000 5.326716 9.894350 8.803051 8.516763 2.579909 3.678697 6.365166 7.654219 6.816102 8.699219 3.651436 6.857099 7.591146 9.669228 1.408157 2.495583 7.669863 8.328755 10.946249 8.371086 0.000000 5.306986 8.644622 7.019719 7.915383 3.596928 2.562597 5.447098 6.693783 5.891049 7.289071 3.574136 5.500963 7.058922 8.842995 2.467274 1.412068 6.398877 7.774942 10.262176 7.489691 2.900474 0.000000 6.363543 10.570544 9.215235 9.430123 3.776416 4.213581 7.115894 8.418837 7.523742 9.291399 4.583850 7.327608 8.435214 10.514030 2.400825 2.815592 8.087582 9.099221 11.853495 8.946124 1.413175 2.474234 0.000000 6.355332 10.017602 8.429556 9.168942 4.165075 3.785932 6.731146 8.006539 7.129826 8.674815 4.553841 6.742790 8.205191 10.150264 2.789624 2.418594 7.525397 8.855489 11.548796 8.554108 2.476349 1.411452 1.424747 0.000000 2.425646 4.090286 2.988643 3.476316 3.974248 2.283470 1.104952 2.163608 2.163188 2.813518 2.578888 2.591086 3.470305 4.266762 4.524651 3.680611 4.002530 4.616965 5.713737 4.832768 5.912100 4.599433 6.491379 5.946391 0.000000 2.867677 3.090189 2.916246 2.121757 5.251435 4.211911 2.157651 1.107419 3.509966 2.173303 3.994971 4.481730 4.249531 2.957738 6.123316 5.565844 5.778529 5.597910 4.359530 6.249442 7.499251 6.588334 8.259208 7.868050 2.426147 0.000000 4.171595 4.804827 3.558363 4.885579 5.094542 3.277767 2.708070 3.820947 2.176555 3.766409 3.929969 1.095604 3.439870 5.284221 5.295891 4.267448 2.180547 3.918978 6.554628 3.442519 6.514393 4.766145 6.818435 6.066885 2.306266 4.473800 0.000000 3.150353 4.020162 4.999148 2.604810 5.430705 5.183082 2.786013 3.160674 2.178623 4.016674 4.517599 3.439443 1.095184 3.188660 6.538899 6.379989 3.922427 2.179177 3.839797 3.444987 7.816219 7.571033 8.791696 8.685715 3.842847 4.056349 4.341803 0.000000 3.011256 8.047868 7.606831 6.228618 1.018426 3.253012 4.644217 5.762318 5.191127 7.111657 2.160786 5.813520 5.612660 7.473830 2.177733 3.247858 6.726596 6.550355 8.582165 7.061894 2.983276 4.547137 4.336230 4.958647 4.682870 5.665707 5.863825 5.495587 0.000000 6.011094 6.037879 5.347094 6.363486 6.780064 5.403590 4.698679 5.718680 3.447687 5.478687 5.868921 2.175870 3.923011 6.480503 6.942715 6.111440 1.095527 3.440791 7.395509 2.179683 7.966703 6.457871 8.206753 7.527776 4.671791 6.603700 2.507885 5.017868 7.401390 0.000000 5.352525 5.428869 6.394675 4.833226 7.038515 6.734161 4.742624 5.297284 3.446894 5.650268 6.279212 3.919396 2.174686 4.917077 7.935023 7.739044 3.439157 1.095981 5.137127 2.179886 9.066183 8.739287 9.911684 9.766652 5.592248 6.326041 5.014864 2.508210 7.115259 4.346959 0.000000 6.211069 2.754426 5.034683 3.221335 8.907040 8.150858 5.181162 4.283151 4.896685 4.044764 7.758553 5.795288 4.253372 2.139397 9.971974 9.529009 6.098092 4.658899 1.104547 5.590011 11.341935 10.573996 12.210000 11.866529 6.072287 5.089664 6.525559 3.899429 9.055561 6.995491 4.633877 0.000000 5.588893 3.405634 5.607342 2.673584 8.340831 7.957603 5.086437 4.097480 5.154467 4.430053 7.324057 6.351194 4.471870 2.126782 9.547735 9.312071 6.884512 5.202430 1.099842 6.385726 10.887257 10.496482 11.894749 11.720751 6.071880 4.658793 7.059374 3.720701 8.332895 7.896000 5.125304 1.800772 0.000000 6.481747 2.749144 5.042499 3.233891 9.270561 8.497317 5.578042 4.292092 5.760163 4.052852 8.099013 6.756268 5.396613 2.143148 10.358021 9.905588 7.337330 6.109124 1.104238 7.048624 11.745831 10.959241 12.624271 12.271658 6.372829 4.758553 7.298953 4.908362 9.417538 8.231644 6.203388 1.778711 1.800434 0.000000 5.738248 10.544198 9.624940 8.988580 2.951104 4.537264 7.006401 8.263929 7.441821 9.417845 4.240637 7.603499 8.066776 10.188898 2.198059 3.496364 8.369385 8.788723 11.396097 8.935439 1.094945 3.995388 2.188867 3.470778 6.680135 8.098207 7.371103 8.187452 2.980969 8.725858 9.429480 11.813995 11.236832 12.218530 0.000000 6.468184 6.298590 6.538698 6.346791 7.607565 6.826627 5.451458 6.284175 3.936773 6.239352 6.821657 3.442623 3.443979 6.336283 8.110830 7.635998 2.180173 2.182447 6.812592 1.095868 9.137240 8.286186 9.663166 9.279081 5.905611 7.326995 4.349005 4.350211 7.938178 2.513457 2.512211 6.194301 7.111306 7.769623 9.673608 0.000000 5.692887 8.383797 6.553346 7.951397 4.433385 2.878661 5.468561 6.627000 5.882563 6.995274 4.111488 5.318426 7.156649 8.759145 3.463427 2.180894 6.209363 7.837393 10.204077 7.427914 3.994558 1.094094 3.472603 2.193570 4.503394 6.547433 4.430232 7.760043 5.427977 6.153023 8.860913 10.476165 10.550111 10.846256 5.089476 8.211332 0.000000 7.387492 11.664445 10.300868 10.494663 4.716728 5.308361 8.200127 9.504722 8.578250 10.386760 5.630424 8.357788 9.449033 11.591902 3.399606 3.910765 9.051463 10.063895 12.919455 9.885513 2.169889 3.455088 1.095458 2.180743 7.586619 9.330679 7.855945 9.797466 5.146591 9.123055 10.844693 13.273978 12.934929 13.698498 2.512358 10.551751 4.365135 0.000000 7.376135 10.778162 9.048296 10.082815 5.258774 4.711776 7.611777 8.860612 7.969391 9.408745 5.588515 7.448458 9.089385 11.011303 3.884704 3.414928 8.160944 9.677827 12.428623 9.260399 3.455772 2.170726 2.178738 1.095361 6.761028 8.720051 6.692693 9.632205 6.051229 8.035370 10.613818 12.718818 12.655350 13.127211 4.359381 9.932219 2.524790 2.492617 0.000000 C18H15N3O2S 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 0 322.27649999999977 AuxInfo=1/0/N:19,20,17,18,23,24,12,13,21,22,14,9,15,16,8,7,10,11,4,5,6,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.2,21.2,22.1/rA:39SOO1N2NN2CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s4s7;s7;s2s3s8;s1s5s6;s9;s9;s2s4;s5;s6s15;s12;s13;s14;s17s18;s15;s16;s21;s22s23;s7;s8;s12;s13;s5;s17;s18;s19;s19;s19;s21;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4165282 0.1204127 0.1134065 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= 15931 NPrTT= 81551 LenC2= 13359 LenP2D= 41469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.99D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 264 264 265 266 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1405.85382501444 -1405.65669045346 0.197134560981 -1406.12199583533 -0.465305381868 -1406.07700967444 0.044986160886 -1406.25342696438 -0.176417289942 -1406.29176553231 -0.038338567927 -1406.29436856938 -0.002603037070 -1406.29501778547 -0.000649216095 -1406.29512674663 -0.000108961154 -1406.29513265411 -0.000005907477 -1406.29514365385 -0.000010999740 -1406.29514274521 0.000000908638 -1406.29514438183 -0.000001636622 -1406.29514455377 -0.000000171945 -1406.29514461967 -0.000000065897 -1406.29514462583 -0.000000006158 -1406.29514462652 -0.000000000693 -1406.29514462662 -0.000000000103 -1406.29514462660 0.000000000021 -1406.29514463 19 1.400399325804e+03 -7.416805918193e+03 2.549002404617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872832. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.70D+02 1.17D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.60D+02 2.98D+00. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 9.95D-01 9.88D-02. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.19D-04 1.92D-03. 97 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.80D-07 3.25D-05. 20 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.68D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.99D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 588 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.200 -0.524 180.965 -27.291 19.890 206.007 532.900 -8.196 327.522 -66.081 77.042 476.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4315.500S 2017-09-13T20:02:43.000+02:00 -88.10895 -18.83377 -18.79081 -14.06247 -14.02228 -13.99656 -10.05113 -10.01920 -9.99481 -9.97539 -9.96110 -9.95156 -9.93397 -9.92334 -9.92330 -9.91602 -9.91040 -9.90979 -9.90872 -9.90856 -9.90818 -9.90817 -9.90659 -9.90486 -7.71000 -5.73334 -5.72833 -5.71908 -1.04073 -0.98058 -0.94597 -0.86828 -0.81636 -0.79008 -0.77460 -0.75637 -0.72441 -0.69771 -0.67827 -0.67734 -0.66948 -0.65262 -0.60281 -0.57648 -0.56834 -0.55521 -0.55175 -0.54550 -0.52605 -0.52136 -0.49261 -0.47799 -0.46140 -0.45860 -0.44223 -0.42790 -0.41719 -0.40868 -0.40553 -0.40376 -0.40139 -0.39872 -0.39279 -0.39114 -0.38219 -0.37744 -0.37440 -0.37020 -0.36062 -0.35122 -0.33100 -0.32784 -0.32598 -0.31795 -0.31724 -0.31027 -0.30632 -0.29556 -0.27965 -0.27461 -0.25717 -0.24623 -0.23449 -0.23194 -0.22804 -0.22653 -0.20816 -0.19217 -0.08338 -0.06217 -0.05061 -0.04481 -0.03922 -0.02095 -0.01055 0.00631 0.01525 0.05332 0.05624 0.07258 0.08784 0.09564 0.09706 0.10688 0.10981 0.11777 0.12301 0.12731 0.12955 0.13535 0.13857 0.13957 0.14703 0.14989 0.15190 0.15499 0.15902 0.17343 0.17809 0.18188 0.18568 0.19286 0.19572 0.20538 0.21514 0.21949 0.22562 0.23336 0.23764 0.24768 0.25327 0.25756 0.26342 0.26517 0.26961 0.28076 0.28285 0.29311 0.30470 0.30614 0.31292 0.31742 0.31903 0.32657 0.33019 0.33995 0.34522 0.34585 0.35357 0.35867 0.36154 0.36221 0.36634 0.36865 0.37403 0.37583 0.38318 0.38633 0.39363 0.39988 0.40091 0.40632 0.41213 0.41336 0.42021 0.42129 0.42892 0.43068 0.43388 0.44012 0.46060 0.46351 0.46841 0.47664 0.48236 0.48834 0.50131 0.50618 0.51225 0.51960 0.52743 0.55631 0.56961 0.58484 0.59053 0.59256 0.59872 0.60749 0.61563 0.62275 0.62701 0.63896 0.64508 0.65163 0.66018 0.66119 0.67870 0.69813 0.70624 0.72368 0.72491 0.73626 0.75999 0.76391 0.79335 0.81092 0.81548 0.81730 0.83233 0.85083 0.85983 0.88722 0.89209 0.90229 0.91095 0.91621 0.91770 0.93321 0.94386 0.96381 0.97162 0.97442 0.98585 1.00953 1.03655 1.04215 1.05530 1.07514 1.08660 1.09507 1.11421 1.13884 1.14438 1.14870 1.15469 1.17970 1.19261 1.22227 1.25005 1.26756 1.28791 1.36570 1.38097 1.42946 1.44967 1.46760 1.51562 1.52923 1.64773 1.69989 5.14161 5.15650 5.27045 7.50660 22.30699 22.33184 22.38719 22.42397 22.45745 22.52361 22.54047 22.55548 22.57236 22.57933 22.60750 22.63422 22.64166 22.66047 22.66839 22.68497 22.76885 22.77805 31.47859 31.51129 31.56812 41.47646 41.52051 191.77284 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 S O O N N N 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 0.252289 -0.234420 -0.152474 -0.068143 -0.417300 -0.056749 -0.678859 -0.320393 0.524359 0.186860 -0.163286 -0.414221 -0.356260 0.270305 0.280632 0.037217 -0.219489 -0.234501 -0.741445 -0.239430 -0.359751 -0.342860 -0.214462 -0.227785 0.376499 0.300821 0.251518 0.266324 0.317598 0.229909 0.225940 0.255109 0.253673 0.251047 0.234109 0.229513 0.247174 0.225005 0.225927 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 S O O N N N C C C C C C C C C C C C C C C C C C 0.252289 -0.234420 -0.152474 -0.068143 -0.099703 -0.056749 -0.302361 -0.019572 0.524359 0.186860 -0.163286 -0.162703 -0.089936 0.270305 0.280632 0.037217 0.010421 -0.008561 0.018383 -0.009916 -0.125642 -0.095685 0.010543 -0.001858 0.00000 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