Gaussian 09 GINC-KIMIK2125 CBGUSER 000042108 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.2725999999997 0 1 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1864.inp" -scrdir="/scratch/" chk=000042108.chk nprocshared=8 mem=31GB #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 000042108 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 32 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 5 6 18 7 10 14 17 17 17 20 8 11 12 9 26 27 10 13 14 28 29 30 31 32 33 15 34 16 16 35 36 19 21 22 23 37 38 39 24 40 25 41 42 43 44 25 45 46 1.5011 1.6988 1.8094 1.4569 1.3698 1.3566 1.4183 1.2316 1.407 1.4589 1.5468 1.5339 1.5295 1.4802 1.0955 1.0942 1.3844 1.3833 1.3817 1.0948 1.0959 1.0959 1.0946 1.0959 1.096 1.3971 1.0846 1.396 1.4043 1.0867 1.0871 1.3896 1.39 1.3949 1.4947 1.0916 1.0946 1.0937 1.3948 1.0861 1.395 1.0868 1.0939 1.0952 1.0959 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 14 1 1 17 2 2 2 8 8 11 7 7 7 9 9 26 8 8 10 2 2 9 7 7 7 28 28 29 7 7 7 31 31 32 9 9 15 3 3 10 13 13 16 14 14 15 3 3 4 1 1 19 18 18 22 6 6 6 37 37 38 18 18 24 19 19 25 19 19 19 42 42 43 21 21 25 22 22 24 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 6 18 18 10 17 17 20 20 8 11 12 11 12 12 9 26 27 26 27 27 10 13 13 9 14 14 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 10 16 16 16 35 35 15 36 36 4 6 6 19 21 21 22 23 23 37 38 39 38 39 39 24 40 40 25 41 41 42 43 44 43 44 44 25 45 45 24 46 46 111.2449 105.2671 94.7618 105.118 115.9582 120.1525 119.696 120.1515 108.7819 107.6596 107.5544 111.5969 111.1888 109.9027 100.0474 112.1823 112.7131 109.6744 112.6811 109.2978 109.8301 129.281 120.8457 113.7544 124.3022 121.9419 111.5124 111.1187 110.7395 108.4364 108.5465 106.3025 111.5484 110.8508 110.8051 108.5892 108.5703 106.2973 118.2425 121.2013 120.5554 121.5023 120.6656 117.8319 120.5972 119.7816 119.6203 120.5384 120.1737 119.2877 121.3109 115.0217 123.6584 121.0082 118.2555 120.7363 119.6317 122.1216 118.2466 112.9184 109.1066 108.7098 108.0255 108.6451 109.3888 119.6229 121.824 118.5498 120.0003 121.0587 118.941 111.2796 110.4695 111.7303 109.3945 106.8797 106.9209 120.0075 120.0071 119.9854 120.0013 120.0123 119.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 5 5 6 6 10 10 10 7 7 17 17 14 14 1 1 20 20 1 1 1 17 17 17 2 2 2 11 11 11 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 26 26 27 27 8 8 13 13 8 8 10 10 2 2 9 9 9 9 34 34 3 3 10 10 13 13 35 35 1 1 21 21 1 1 19 19 18 18 23 23 18 18 18 22 22 22 18 18 40 40 19 19 41 41 21 21 45 45 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 6 6 6 6 18 18 18 18 7 7 7 10 10 14 14 17 17 17 17 17 17 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 17 20 17 20 19 21 19 21 8 11 12 9 14 10 16 4 6 3 4 3 4 37 38 39 37 38 39 9 26 27 9 26 27 9 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 13 10 13 10 13 2 14 2 14 15 34 15 34 3 16 3 16 16 35 16 35 15 36 15 36 14 36 14 36 22 23 22 23 24 40 24 40 25 41 25 41 42 43 44 42 43 44 25 45 25 45 24 46 24 46 22 46 22 46 -168.4109 11.5868 -59.9967 120.0009 -126.4418 53.551 120.002 -60.0052 -14.9677 106.1148 -135.4983 8.4364 -172.0019 89.8241 -90.0017 1.0503 179.9993 -178.9247 -0.0035 1.0777 179.9989 167.7293 47.5963 -71.6295 -12.2731 -132.4061 108.3681 15.3337 -100.8652 135.2473 -103.3021 140.4989 16.6114 133.5958 17.3968 -106.4907 178.2209 -60.6713 57.2347 -62.4759 58.6318 176.5379 61.3554 -177.5369 -59.6308 179.974 -58.8842 58.8879 60.9741 -177.8841 -60.112 -63.0946 58.0472 175.8193 -10.3328 172.0824 107.7377 -69.8471 -130.2696 52.1455 1.774 -177.7994 179.5966 0.0233 177.7412 -1.9581 0.3876 -179.3117 0.2593 -179.9101 179.7866 -0.3828 -0.4349 179.8985 179.2664 -0.4001 -179.8391 -0.0057 0.3288 -179.8378 0.0774 -179.7575 179.7445 -0.0904 179.9931 0.026 0.0005 -179.9666 -179.9849 -0.6509 0.0079 179.3419 -0.0098 179.9815 179.9586 -0.0501 -60.444 61.2759 -179.829 119.5885 -118.6916 0.2035 -0.0069 179.8984 -179.3627 0.5427 0.0108 179.9704 -179.9808 -0.0212 -0.0024 -179.962 -179.9077 0.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 16848 LenP2D= 51598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.64D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00187 0.00318 0.00375 0.00386 0.00587 0.00778 0.01300 0.01473 0.01627 0.01678 0.01779 0.01861 0.01995 0.02071 0.02088 0.02100 0.02140 0.02153 0.02159 0.02160 0.02169 0.02182 0.02204 0.02218 0.02257 0.02284 0.02898 0.03274 0.03832 0.04437 0.05573 0.05602 0.05639 0.05650 0.05658 0.05880 0.06413 0.07131 0.07315 0.07366 0.07922 0.08174 0.09306 0.09410 0.11780 0.13743 0.14442 0.15312 0.15564 0.15677 0.15888 0.15956 0.15988 0.15996 0.15999 0.16000 0.16001 0.16002 0.16007 0.16008 0.16014 0.16068 0.16075 0.16161 0.16717 0.17133 0.17192 0.18562 0.21611 0.22009 0.22122 0.22775 0.23524 0.24344 0.24376 0.24808 0.24875 0.25081 0.25104 0.25285 0.25629 0.26063 0.26812 0.27552 0.29062 0.29408 0.29735 0.32977 0.33441 0.34039 0.34133 0.34142 0.34157 0.34179 0.34186 0.34211 0.34267 0.34277 0.34317 0.34321 0.34376 0.34622 0.34693 0.35153 0.35179 0.35204 0.35267 0.35274 0.35368 0.35494 0.35567 0.38383 0.39424 0.40841 0.42410 0.42687 0.43049 0.44434 0.45036 0.45573 0.46137 0.46463 0.46540 0.47601 0.48016 0.48556 0.49356 0.51294 0.53371 0.61828 0.90952 RFO step: Lambda=-3.14304751D-08. 1 2 0.00086136 0.00000026 0.00000022 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.11692 3.68134 3.61013 2.90675 2.63707 2.69399 2.70312 2.37804 2.58084 2.74900 2.96316 2.90776 2.89237 2.87714 2.09263 2.08728 2.67095 2.65572 2.65927 2.09014 2.08661 2.08564 2.08910 2.08592 2.08540 2.68273 2.07016 2.66425 2.67392 2.06862 2.06833 2.68001 2.65720 2.68706 2.86701 2.08537 2.10148 2.08689 2.66605 2.07248 2.66951 2.07188 2.08770 2.09193 2.08446 2.67309 2.06905 2.07071 1.73768 1.79269 1.73203 1.85776 2.03645 1.99914 2.03829 2.24156 1.82171 1.84697 1.85247 1.95761 1.99573 1.97252 1.80736 1.93517 1.93645 1.93623 1.96900 1.88023 1.88335 2.30007 2.09892 1.98869 2.18243 2.11204 1.92795 1.93024 1.92124 1.89815 1.89876 1.88663 1.92342 1.92819 1.93251 1.89229 1.89514 1.89130 2.07555 2.10792 2.09971 2.11807 2.08629 2.07689 2.10449 2.09486 2.08380 2.09819 2.07005 2.11492 2.16400 1.91906 2.19990 2.10118 2.01990 2.16080 2.01992 2.15513 2.10788 1.93500 1.86636 1.94341 1.89357 1.91264 1.91164 2.07535 2.08045 2.12690 2.12565 2.06658 2.09089 1.94338 1.94008 1.92865 1.87608 1.89811 1.87522 2.08227 2.09628 2.10461 2.10175 2.08783 2.09352 2.90420 -0.14740 -1.55188 1.67971 -2.74245 0.34632 1.75916 -1.43526 -0.32487 1.74365 -2.43925 0.20612 -2.94208 1.10916 -2.09976 0.21880 -2.94419 -3.01850 0.10115 0.02049 3.14015 2.14467 0.08354 -2.00417 -0.89237 -2.95350 1.24198 0.32063 -1.75695 2.43758 -1.67082 2.53478 0.44613 2.33696 0.25937 -1.82927 3.10700 -1.07387 1.00976 -1.20030 0.90202 2.98564 1.08694 -3.09393 -1.01031 -3.14012 -1.04938 1.04599 1.14472 -3.04772 -0.95235 -1.12334 0.96740 3.06278 -0.21277 2.97403 1.86408 -1.23231 -2.30767 0.87913 0.00884 -3.12644 3.11141 -0.02388 3.09819 -0.04162 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0.00011 0.00010 0.00010 0.00010 0.00009 0.00005 0.00013 0.00006 0.00014 0.00006 0.00014 -0.00005 0.00004 -0.00012 -0.00003 -0.00010 -0.00010 -0.00002 -0.00001 0.00009 0.00016 -0.00001 0.00006 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00006 -0.00006 -0.00007 0.00002 0.00005 0.00003 0.00006 0.00003 0.00002 0.00005 0.00004 -0.00048 -0.00053 -0.00052 -0.00049 -0.00054 -0.00054 0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00005 -0.00047 0.00007 0.00009 -0.00009 0.00004 -0.00013 -0.00002 0.00007 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00010 -0.00004 -0.00005 0.00000 0.00005 0.00000 0.00006 -0.00008 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00012 0.00009 0.00002 0.00010 -0.00012 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00013 -0.00019 0.00005 -0.00005 0.00005 0.00000 0.00003 -0.00004 0.00001 0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00007 -0.00003 0.00002 0.00001 0.00004 -0.00008 0.00002 0.00002 -0.00003 0.00003 -0.00005 -0.00007 0.00012 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00002 -0.00009 0.00006 0.00005 0.00000 0.00005 -0.00005 0.00003 0.00001 -0.00004 -0.00029 -0.00009 -0.00033 -0.00013 -0.00013 -0.00009 -0.00020 -0.00017 0.00013 0.00014 0.00012 -0.00001 -0.00010 -0.00003 -0.00009 -0.00014 -0.00014 0.00029 0.00029 0.00007 0.00007 -0.00025 -0.00025 -0.00024 -0.00002 -0.00002 -0.00001 -0.00021 -0.00026 -0.00025 -0.00021 -0.00027 -0.00026 -0.00023 -0.00028 -0.00027 0.00011 0.00010 0.00012 0.00013 0.00012 0.00014 0.00016 0.00015 0.00016 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00020 0.00022 0.00024 0.00026 0.00025 0.00026 -0.00013 -0.00004 -0.00015 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00014 0.00021 0.00004 0.00011 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00001 -0.00009 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00007 -0.00011 -0.00004 -0.00008 0.00002 0.00004 0.00004 0.00007 -0.00118 -0.00130 -0.00123 -0.00121 -0.00133 -0.00126 0.00002 0.00001 0.00007 0.00005 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00001 3.11696 3.68087 3.61019 2.90684 2.63699 2.69402 2.70299 2.37802 2.58091 2.74901 2.96315 2.90774 2.89234 2.87711 2.09262 2.08728 2.67097 2.65570 2.65925 2.09014 2.08660 2.08563 2.08911 2.08592 2.08539 2.68272 2.07016 2.66425 2.67391 2.06861 2.06833 2.67997 2.65720 2.68707 2.86704 2.08537 2.10149 2.08689 2.66603 2.07247 2.66949 2.07187 2.08770 2.09190 2.08445 2.67310 2.06905 2.07071 1.73778 1.79265 1.73198 1.85776 2.03651 1.99913 2.03835 2.24148 1.82172 1.84697 1.85243 1.95761 1.99575 1.97252 1.80736 1.93518 1.93642 1.93627 1.96897 1.88023 1.88338 2.29996 2.09901 1.98871 2.18253 2.11192 1.92793 1.93025 1.92127 1.89814 1.89876 1.88662 1.92342 1.92818 1.93253 1.89228 1.89514 1.89130 2.07555 2.10787 2.09976 2.11821 2.08611 2.07694 2.10443 2.09491 2.08380 2.09822 2.07001 2.11493 2.16407 1.91903 2.19987 2.10114 2.01987 2.16087 2.01988 2.15515 2.10790 1.93504 1.86628 1.94343 1.89358 1.91262 1.91167 2.07530 2.08037 2.12702 2.12564 2.06661 2.09088 1.94335 1.94010 1.92863 1.87599 1.89818 1.87528 2.08227 2.09633 2.10456 2.10178 2.08783 2.09348 2.90391 -0.14749 -1.55221 1.67958 -2.74258 0.34623 1.75895 -1.43542 -0.32473 1.74378 -2.43914 0.20611 -2.94218 1.10913 -2.09985 0.21866 -2.94432 -3.01821 0.10144 0.02056 3.14022 2.14442 0.08329 -2.00441 -0.89239 -2.95352 1.24197 0.32042 -1.75721 2.43733 -1.67104 2.53451 0.44587 2.33673 0.25909 -1.82955 3.10712 -1.07377 1.00987 -1.20016 0.90214 2.98578 1.08710 -3.09378 -1.01014 -3.13998 -1.04925 1.04613 1.14485 -3.04760 -0.95223 -1.12322 0.96751 3.06289 -0.21257 2.97425 1.86432 -1.23205 -2.30742 0.87940 0.00871 -3.12649 3.11125 -0.02394 3.09816 -0.04163 0.00639 -3.13340 -0.03433 -3.10888 3.10012 0.02557 0.00890 3.14088 -3.13449 -0.00251 -3.08588 0.06327 -0.01007 3.13908 -0.00707 3.12677 -3.13911 -0.00527 3.11924 0.00186 0.03488 -3.08250 -3.12430 -0.01577 -0.03751 3.07102 -0.00819 -3.13853 3.10990 -0.02044 -0.94824 1.14292 -3.05973 2.21874 -1.97328 0.10725 0.01219 -3.13702 -3.09542 0.03856 -0.01481 3.14156 3.11537 -0.01144 0.01282 3.13958 -3.12113 0.00563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.003440 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.516641e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 5 6 18 7 10 14 17 17 17 20 8 11 12 9 26 27 10 13 14 28 29 30 31 32 33 15 34 16 16 35 36 19 21 22 23 37 38 39 24 40 25 41 42 43 44 25 45 46 1.6494 1.9481 1.9104 1.5382 1.3955 1.4256 1.4304 1.2584 1.3657 1.4547 1.568 1.5387 1.5306 1.5225 1.1074 1.1045 1.4134 1.4053 1.4072 1.1061 1.1042 1.1037 1.1055 1.1038 1.1035 1.4196 1.0955 1.4099 1.415 1.0947 1.0945 1.4182 1.4061 1.4219 1.5172 1.1035 1.1121 1.1043 1.4108 1.0967 1.4126 1.0964 1.1048 1.107 1.103 1.4145 1.0949 1.0958 -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 = 0.0|-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 5 5 6 7 14 1 1 17 2 2 2 8 8 11 7 7 7 9 9 26 8 8 10 2 2 9 7 7 7 28 28 29 7 7 7 31 31 32 9 9 15 3 3 10 13 13 16 14 14 15 3 3 4 1 1 19 18 18 22 6 6 6 37 37 38 18 18 24 19 19 25 19 19 19 42 42 43 21 21 25 22 22 24 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 6 18 18 10 17 17 20 20 8 11 12 11 12 12 9 26 27 26 27 27 10 13 13 9 14 14 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 10 16 16 16 35 35 15 36 36 4 6 6 19 21 21 22 23 23 37 38 39 38 39 39 24 40 40 25 41 41 42 43 44 43 44 44 25 45 45 24 46 46 99.5619 102.7137 99.2378 106.4416 116.6801 114.542 116.7853 128.432 104.376 105.8238 106.1386 112.163 114.3469 113.0171 103.5539 110.8769 110.9502 110.938 112.8154 107.7294 107.9079 131.7846 120.2594 113.9438 125.0443 121.0109 110.4635 110.5944 110.079 108.7558 108.7912 108.0961 110.2036 110.477 110.7248 108.4203 108.5836 108.3633 118.9203 120.775 120.3046 121.3567 119.5359 118.9971 120.5781 120.0268 119.3928 120.2176 118.6048 121.1761 123.9881 109.9542 126.045 120.3885 115.732 123.8047 115.7327 123.4798 120.7728 110.8671 106.9348 111.3491 108.4934 109.5863 109.529 118.9087 119.2007 121.8625 121.791 118.4065 119.7994 111.3474 111.1584 110.5036 107.4914 108.7539 107.4423 119.3055 120.108 120.5851 120.4213 119.6236 119.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 18 18 5 5 6 6 10 10 10 7 7 17 17 14 14 1 1 20 20 1 1 1 17 17 17 2 2 2 11 11 11 12 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 26 26 27 27 8 8 13 13 8 8 10 10 2 2 9 9 9 9 34 34 3 3 10 10 13 13 35 35 1 1 21 21 1 1 19 19 18 18 23 23 18 18 18 22 22 22 18 18 40 40 19 19 41 41 21 21 45 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 6 6 6 6 18 18 18 18 7 7 7 10 10 14 14 17 17 17 17 17 17 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 17 20 17 20 19 21 19 21 8 11 12 9 14 10 16 4 6 3 4 3 4 37 38 39 37 38 39 9 26 27 9 26 27 9 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 13 10 13 10 13 2 14 2 14 15 34 15 34 3 16 3 16 16 35 16 35 15 36 15 36 14 36 14 36 22 23 22 23 24 40 24 40 25 41 25 41 42 43 44 42 43 44 25 45 25 45 24 46 24 46 22 46 22 166.3985 -8.4452 -88.9162 96.2401 -157.1311 19.8424 100.7923 -82.2342 -18.6135 99.9036 -139.759 11.81 -168.5686 63.55 -120.3075 12.5364 -168.6894 -172.9473 5.7956 1.1742 179.9171 122.8804 4.7864 -114.8304 -51.129 -169.223 71.1602 18.3706 -100.6661 139.6631 -95.7311 145.2322 25.5614 133.8978 14.861 -104.8097 178.0182 -61.5281 57.8548 -68.7719 51.6818 171.0647 62.2771 -177.2692 -57.8862 -179.9158 -60.1251 59.931 65.5876 -174.6217 -54.5657 -64.3625 55.4282 175.4843 -12.1908 170.3994 106.8038 -70.6059 -132.2196 50.3707 0.5064 -179.132 178.2705 -1.368 177.5132 -2.3846 0.367 -179.5308 -1.9751 -178.1379 177.6213 1.4585 0.5077 179.9567 -179.594 -0.145 -176.8057 3.6261 -0.5718 179.8601 -0.4059 179.151 -179.8583 -0.3014 178.7158 0.1049 1.9971 -176.6138 -179.0052 -0.8971 -2.1471 175.9609 -0.4701 -179.8268 178.1814 -1.1752 -54.2625 65.559 -175.2392 127.1939 -112.9846 6.2172 0.697 -179.7382 -177.3585 2.2063 -0.8472 179.9991 178.5007 -0.6531 0.7339 179.8849 -178.8287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.735386 0.000000 3.970489 2.862633 0.000000 2.976178 3.672178 2.311669 0.000000 1.501097 6.732992 5.017223 4.415976 0.000000 1.698767 4.474413 2.383101 2.327526 2.643317 0.000000 6.948978 1.456950 4.260527 4.738147 7.971179 5.830334 0.000000 7.839602 2.442616 4.723970 5.256340 8.993029 6.644723 1.546776 0.000000 7.025460 2.306686 3.661247 4.299570 8.255993 5.755746 2.320002 1.480207 0.000000 5.796019 1.369818 2.389178 3.300570 6.955482 4.450536 2.245022 2.344768 1.384413 0.000000 6.786750 2.414870 4.916128 4.673904 7.838883 6.005568 1.533933 2.547958 3.275695 3.186614 0.000000 7.841172 2.409653 5.188864 5.987341 8.666862 6.674536 1.529533 2.538153 3.547435 3.435748 2.507954 0.000000 7.588498 3.599845 4.181269 4.742372 8.896624 6.335556 3.686724 2.587917 1.383312 2.407068 4.508498 4.873838 0.000000 5.048374 2.432851 1.356558 2.657453 6.232214 3.608402 3.585221 3.664422 2.418617 1.381700 4.370063 4.699721 2.824717 0.000000 7.027614 4.119044 3.673499 4.300667 8.341452 5.767604 4.624417 3.812588 2.386349 2.754609 5.408699 5.839431 1.397140 2.431617 0.000000 5.782444 3.669949 2.391779 3.291235 7.038967 4.448391 4.584784 4.228906 2.766534 2.378826 5.352301 5.768041 2.433358 1.395955 1.404265 0.000000 2.695673 3.476181 1.418261 1.231606 3.933411 1.407005 4.786715 5.418595 4.440445 3.207975 5.015612 5.830361 4.970657 2.352871 4.452705 3.209428 0.000000 1.809385 5.078330 4.277318 2.916181 2.637717 2.582636 6.045016 7.109788 6.587547 5.438921 5.568227 6.900978 7.368976 5.112102 7.128451 6.067859 3.011511 0.000000 2.792043 5.502948 5.013454 3.125324 3.754216 3.661963 6.237148 7.188986 6.724344 5.776236 5.478511 7.245429 7.430066 5.571433 7.266718 6.387593 3.708198 1.389617 0.000000 2.733093 4.888723 2.739880 3.632466 2.980515 1.458917 6.318699 7.166928 6.311096 4.954652 6.746714 6.904371 6.920985 4.096377 6.331424 4.961729 2.483989 3.708950 4.954351 0.000000 2.754531 4.705057 4.433396 3.656950 3.111994 3.016070 5.613210 6.886299 6.585791 5.389172 5.183285 6.194921 7.568663 5.294223 7.504013 6.463132 3.476441 1.390045 2.416139 3.734706 0.000000 4.087052 5.574823 5.779107 3.991574 4.903775 4.759774 6.010840 7.042590 6.854418 6.049762 4.974886 6.928254 7.687113 6.155213 7.768100 7.057721 4.637370 2.406935 1.394851 5.969379 2.789755 0.000000 3.129520 6.381741 5.508065 3.329076 4.225047 4.180538 7.123706 7.840406 7.192917 6.363180 6.388104 8.299449 7.649551 5.968299 7.313349 6.489551 4.139110 2.524717 1.494746 5.577017 3.799368 2.480595 0.000000 4.061525 4.789179 5.283961 4.420290 4.431409 4.282885 5.360871 6.733537 6.718738 5.681569 4.647988 5.821066 7.821313 5.905646 7.990656 7.126299 4.454351 2.407193 2.789778 5.003744 1.394846 2.415918 4.284066 0.000000 4.588480 5.235098 5.898418 4.562798 5.178612 5.012188 5.572218 6.813884 6.851775 6.004856 4.532702 6.220581 7.878899 6.309157 8.115899 7.402980 4.954888 2.779413 2.416080 5.989912 2.415866 1.394994 3.770087 1.394650 0.000000 8.656174 3.059643 5.290678 6.152812 9.745038 7.348284 2.207269 1.095462 2.117284 2.992452 3.416331 2.572569 2.978953 4.239651 4.221301 4.726908 6.170992 8.001525 8.180055 7.698593 7.687331 8.048902 8.869426 7.547850 7.733990 0.000000 8.362784 3.293079 5.522835 5.677514 9.581156 7.314634 2.212858 1.094188 2.153443 3.168636 2.591222 3.198558 2.925053 4.422410 4.237807 4.840592 6.045280 7.508831 7.389415 7.982805 7.362830 7.108826 7.955658 7.081369 6.950418 1.785926 0.000000 7.817655 3.382796 5.975246 5.689215 8.860170 7.092182 2.187038 2.832939 3.878504 4.084217 1.094787 2.780952 5.021029 5.336363 6.083081 6.215448 6.094513 6.515649 6.306880 7.834668 6.104845 5.633784 7.185282 5.406846 5.144841 3.557375 2.534658 0.000000 6.337456 2.683779 4.669035 4.010957 7.522105 5.673703 2.182965 2.797040 3.127691 3.064855 1.095909 3.471484 4.164858 4.064847 4.939926 4.898902 4.586222 5.161082 4.885590 6.605677 5.049941 4.455234 5.605896 4.635027 4.319446 3.836846 2.676779 1.777201 0.000000 6.331752 2.650707 4.977116 4.660239 7.244014 5.682841 2.178230 3.502633 4.109195 3.693308 1.095949 2.755951 5.386566 4.724935 6.142665 5.866067 4.908898 4.965602 4.957434 6.387989 4.392108 4.357671 6.057805 3.702101 3.681672 4.290451 3.671697 1.778464 1.753972 0.000000 8.793214 3.378809 6.208236 6.854351 9.639955 7.694485 2.183467 2.809792 4.106821 4.282229 2.794418 1.094620 5.348708 5.613689 6.470018 6.580669 6.809658 7.742669 7.961782 7.980221 7.033444 7.495984 9.002144 6.501740 6.755141 2.697895 3.164019 2.620937 3.809000 3.152081 0.000000 7.479867 2.659540 5.270203 6.005826 8.159723 6.412898 2.175708 3.496369 4.340510 3.927171 2.743722 1.095896 5.709259 5.052906 6.543416 6.269353 5.766408 6.452167 6.888223 6.577623 5.573186 6.524383 8.078477 5.116984 5.651179 3.646305 4.124101 3.111984 3.747204 2.536299 1.778762 0.000000 8.146630 2.658920 5.132206 6.326127 8.925920 6.817707 2.175204 2.792306 3.604323 3.488019 3.469286 1.095991 4.826592 4.641952 5.721719 5.645122 6.001588 7.413611 7.895991 6.853376 6.709968 7.726551 8.918566 6.510022 7.051028 2.469163 3.651749 3.804393 4.323343 3.746871 1.778627 1.753936 0.000000 8.614594 4.461669 5.265851 5.718933 9.946019 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-160.2360 -138.4750 -148.5314 -1.7205 4.8468 0.6703 -11.1552 10.6058 0.5494 -1.7205 4.8468 0.6703 242.5822 22.6777 -2.7539 37.3941 58.0354 -69.6319 11.9981 10.4519 -5.3680 3.1127 -7936.7111 -2989.0760 -1417.9982 -244.8377 144.7501 -216.7070 4.2605 8.2819 -31.6032 -1796.0907 -1457.1833 -730.4905 100.3012 -20.6738 -101.0248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342242 0.000000 4.095018 2.951582 0.000000 3.014481 3.180569 2.375342 0.000000 1.649401 6.574632 5.009747 4.507274 0.000000 1.948082 4.073795 2.290133 2.339084 2.753733 0.000000 6.526944 1.538185 4.430966 4.274512 7.854577 5.494171 0.000000 7.617289 2.454065 4.831939 5.014667 8.951013 6.391067 1.568034 0.000000 7.048086 2.355000 3.764957 4.284100 8.335880 5.646522 2.428124 1.522515 0.000000 5.727113 1.395479 2.469909 3.147497 6.955937 4.257189 2.351267 2.374692 1.413407 0.000000 6.256947 2.454477 4.977346 4.024133 7.742539 5.646536 1.538722 2.578138 3.304444 3.193730 0.000000 7.146980 2.453056 5.336579 5.378983 8.313265 6.151658 1.530574 2.603888 3.678283 3.538390 2.559700 0.000000 7.842599 3.663325 4.271312 4.991374 9.090314 6.374280 3.815824 2.672920 1.405346 2.444300 4.549674 5.038096 0.000000 5.235991 2.486535 1.425596 2.794923 6.330274 3.593314 3.714765 3.720481 2.455088 1.407226 4.374656 4.833560 2.846744 0.000000 7.490302 4.194529 3.747161 4.774860 8.617555 5.943811 4.776338 3.911674 2.433105 2.804208 5.448920 6.016517 1.419641 2.449058 0.000000 6.257293 3.742401 2.449826 3.780841 7.287503 4.643256 4.736821 4.317185 2.819120 2.427246 5.376102 5.933021 2.461973 1.409858 1.414978 0.000000 2.805419 3.146269 1.430431 1.258402 3.987128 1.365720 4.535488 5.264869 4.423038 3.090345 4.670870 5.451887 5.108697 2.430990 4.731003 3.514851 0.000000 1.910396 5.023971 4.834480 3.653669 2.785153 2.939304 5.945108 7.299079 7.110863 5.843169 5.593764 6.239213 8.169517 5.792209 8.134516 7.047087 3.601969 0.000000 2.898618 4.849687 5.317242 3.686866 4.081363 3.836863 5.443207 6.851626 6.870181 5.770912 4.780894 5.771126 7.998227 5.984082 8.158269 7.248322 4.052958 1.418199 0.000000 2.909533 4.794346 2.765833 3.703428 2.904146 1.454711 6.289464 7.121377 6.338525 4.945382 6.708334 6.741379 7.001110 4.174206 6.467444 5.113337 2.539924 3.774161 4.905705 0.000000 2.821237 5.653515 5.491294 4.802373 2.945495 3.559900 6.592530 7.998609 7.884619 6.581617 6.452735 6.596992 8.994384 6.547123 8.968770 7.844044 4.473853 1.406132 2.491478 3.888715 0.000000 4.193911 5.309434 6.322249 4.879857 5.147379 4.981980 5.623919 7.143283 7.441258 6.444543 4.957732 5.613312 8.689430 6.888317 9.029353 8.219434 5.198028 2.405051 1.421932 5.878750 2.820452 0.000000 3.244153 4.877791 5.320865 3.199353 4.725526 4.173212 5.338076 6.572966 6.514113 5.567455 4.376672 6.003082 7.518994 5.768161 7.676197 6.879871 3.999657 2.585908 1.517158 5.496181 3.891595 2.555612 0.000000 4.153224 6.051097 6.471986 5.763713 4.327595 4.783802 6.736496 8.240784 8.378168 7.174820 6.573504 6.459336 9.603691 7.379548 9.758622 8.743410 5.534463 2.426024 2.878085 5.082179 1.410815 2.453592 4.394591 0.000000 4.691434 5.881066 6.831280 5.785939 5.254649 5.373690 6.269373 7.825819 8.161122 7.100826 5.876094 5.964192 9.450871 7.522787 9.775806 8.904023 5.832887 2.782969 2.476670 5.956231 2.438221 1.412644 3.863588 1.414537 0.000000 8.384724 3.059148 5.406317 5.917489 9.620303 7.041279 2.218688 1.107373 2.179296 3.036227 3.462831 2.636855 3.097926 4.319811 4.354297 4.845664 6.003555 7.996964 7.622275 7.598760 8.552425 7.806469 7.491942 8.710455 8.341003 0.000000 8.219816 3.335533 5.659710 5.510558 9.647168 7.152058 2.217495 1.104539 2.200510 3.221165 2.629011 3.236129 3.018256 4.496307 4.352631 4.946375 5.963779 7.881860 7.270951 8.006188 8.681141 7.529004 6.811965 8.885495 8.331163 1.786400 0.000000 7.252960 3.439108 6.059848 5.074437 8.748313 6.736215 2.186557 2.903084 3.943271 4.124206 1.106053 2.840789 5.103637 5.370865 6.162189 6.272688 5.771525 6.468368 5.518795 7.795938 7.294831 5.496682 5.069967 7.264653 6.411805 3.650027 2.596878 0.000000 6.054483 2.703021 4.690075 3.511924 7.617407 5.469356 2.186818 2.767575 3.066300 3.004811 1.104188 3.512880 4.105194 3.995638 4.883234 4.836412 4.346464 5.697223 4.914158 6.642904 6.726253 5.356560 4.215821 7.041533 6.414547 3.824982 2.678391 1.796653 0.000000 5.560079 2.663464 4.983064 3.783330 7.018445 5.193108 2.179868 3.528926 4.125527 3.671978 1.103671 2.799497 5.409189 4.690994 6.152232 5.850574 4.420995 4.675206 3.772586 6.285176 5.513440 3.859348 3.513675 5.564323 4.804196 4.334611 3.713405 1.796630 1.787284 0.000000 8.082114 3.435221 6.367675 6.256998 9.294553 7.191335 2.175668 2.905096 4.256128 4.397423 2.851470 1.105506 5.540337 5.757731 6.671761 6.762749 6.451958 7.080088 6.457899 7.830692 7.450624 6.150522 6.607095 7.182964 6.526641 2.807198 3.215590 2.687159 3.859317 3.205893 0.000000 6.575586 2.688130 5.378938 5.231825 7.674611 5.773746 2.177877 3.552673 4.449515 4.002966 2.784818 1.103823 5.846457 5.155036 6.687380 6.398638 5.274522 5.452810 4.982201 6.357297 5.701694 4.674830 5.420362 5.439697 4.913261 3.708639 4.163583 3.157624 3.790121 2.570168 1.792136 0.000000 7.519526 2.690065 5.303462 5.813025 8.550853 6.303811 2.180807 2.826421 3.729184 3.598349 3.514205 1.103547 4.992298 4.803369 5.913339 5.836427 5.666350 6.713200 6.448894 6.674184 6.929972 6.337082 6.796351 6.829745 6.524072 2.491350 3.656846 3.861164 4.346906 3.791136 1.793753 1.789904 0.000000 8.885215 4.534022 5.366693 5.984305 10.165326 7.458009 4.383764 2.986991 2.179574 3.441899 5.065551 5.526819 1.095483 3.942208 2.187454 3.454122 6.179605 9.157666 8.897375 8.093164 9.994915 9.522502 8.356219 10.542781 10.310293 3.236401 3.031286 5.416403 4.640801 6.034440 5.843442 6.442017 5.479429 0.000000 8.328619 5.288930 4.620171 5.661783 9.406801 6.798447 5.819827 4.837318 3.427795 3.898819 6.451168 7.053837 2.183796 3.435536 1.094665 2.172756 5.620863 9.102884 9.152102 7.263414 9.955043 10.068849 8.606103 10.793550 10.835721 5.205455 5.161471 7.106460 5.826052 7.187797 7.660439 7.760392 6.918791 2.520196 0.000000 6.254802 4.636616 2.652312 4.106478 7.125960 4.655666 5.751277 5.408014 3.913517 3.412833 6.329517 6.915536 3.459758 2.159452 2.191704 1.094513 3.702861 7.303638 7.657623 4.983334 8.080840 8.735065 7.298968 9.103667 9.391576 5.920450 6.030001 7.264121 5.745070 6.711996 7.789381 7.302304 6.791669 4.367033 2.518896 0.000000 3.669333 5.185757 2.661601 4.051355 3.615594 2.116033 6.721011 7.339417 6.368153 5.046832 7.232941 7.286425 6.822088 4.033099 6.094482 4.703402 2.845241 4.790086 5.865850 1.103530 4.981476 6.903175 6.287901 6.185593 7.042590 7.788456 8.233569 8.333678 7.063792 6.948192 8.383062 7.042542 7.133950 7.906064 6.770388 4.373773 0.000000 2.743354 5.748926 3.829381 4.402835 2.132131 2.072506 7.199811 8.129658 7.399132 5.995617 7.505377 7.578370 8.082518 5.245943 7.533291 6.162579 3.378813 3.668940 4.977547 1.112056 3.574813 5.932643 5.697038 4.843796 5.884134 8.624321 8.990832 8.576175 7.456629 6.964824 8.651173 7.078852 7.553858 9.176189 8.306475 5.963745 1.798045 0.000000 3.614248 4.443949 2.941564 4.138256 3.641358 2.122597 5.900795 6.774791 6.136733 4.764370 6.502192 6.136883 6.910508 4.210797 6.528128 5.264817 2.968561 3.969530 5.037857 1.104334 3.839693 5.790723 5.802779 4.811238 5.698347 7.121111 7.732883 7.555466 6.603774 6.087783 7.233250 5.731498 5.954065 7.978127 7.385819 5.292056 1.803994 1.810326 0.000000 2.873983 6.162565 5.539231 5.188205 2.405355 3.488545 7.258055 8.582985 8.328126 6.964629 7.261919 7.278244 9.354319 6.743716 9.188313 7.971102 4.639105 2.164412 3.465544 3.446260 1.096708 3.915715 4.748095 2.196975 3.446500 9.093198 9.340022 8.164762 7.484901 6.391754 8.199182 6.434360 7.481110 10.393909 10.128859 8.080829 4.497718 2.883488 3.448607 0.000000 5.066137 5.588216 6.948616 5.342375 6.142149 5.826498 5.616687 7.111305 7.570888 6.736546 4.735897 5.599027 8.834028 7.332870 9.304883 8.630530 5.846933 3.402357 2.169621 6.821185 3.916709 1.096389 2.740904 3.444180 2.176474 7.797627 7.349259 5.075410 5.171768 3.647813 5.955945 4.709411 6.452543 9.579077 10.340610 9.228126 7.808629 6.948660 6.727677 5.011721 0.000000 3.070733 4.129034 4.399390 2.165770 4.695225 3.576442 4.713717 5.808351 5.582345 4.632132 3.848928 5.593636 6.508986 4.756628 6.604080 5.812032 3.122017 2.887063 2.177739 4.988108 4.245782 3.328209 1.104763 4.926940 4.550036 6.768327 6.076718 4.676891 3.505707 3.177688 6.270447 5.174022 6.329052 7.368442 7.516898 6.234921 5.654673 5.362769 5.339257 4.979945 3.570081 0.000000 3.231886 5.846392 5.896405 3.695471 4.601373 4.545749 6.373041 7.534666 7.361732 6.404495 5.381040 7.097913 8.259343 6.434779 8.290989 7.441818 4.502328 2.956254 2.177071 5.861117 4.264018 3.245832 1.107001 4.888729 4.473024 8.488500 7.737592 6.048714 5.094604 4.574938 7.702612 6.523721 7.876824 9.102847 9.153524 7.736580 6.603859 5.914203 6.329441 5.006529 3.444516 1.783567 0.000000 4.339935 5.100051 6.038990 3.910297 5.802550 5.142820 5.236833 6.471843 6.627281 5.863549 4.051406 5.852377 7.677082 6.281628 8.010619 7.379242 4.817952 3.480851 2.165830 6.462418 4.657220 2.640589 1.103047 4.884789 4.051691 7.397646 6.562021 4.533804 3.961404 3.180291 6.286425 5.292978 6.765653 8.413073 8.947843 7.910745 7.254582 6.721168 6.672814 5.611067 2.362592 1.794655 1.781625 0.000000 4.997120 6.787262 7.177879 6.715455 4.884651 5.513140 7.473311 8.966358 9.135091 7.929508 7.443189 7.029155 10.368640 8.125965 10.519539 9.488982 6.360487 3.422359 3.972926 5.560199 2.176906 3.447880 5.489239 1.094893 2.185357 9.336253 9.663498 8.106558 7.981326 6.461445 7.736138 5.988786 7.285198 11.307724 11.553874 9.828057 6.645217 5.230394 5.170212 2.539286 4.350664 6.006252 5.959347 5.958310 0.000000 5.787132 6.514637 7.749064 6.752157 6.302373 6.410066 6.708917 8.276531 8.777860 7.809833 6.319467 6.197470 10.115642 8.357250 10.548693 9.752372 6.820770 3.878694 3.461054 6.936055 3.432921 2.174067 4.729086 2.179285 1.095772 8.712484 8.739130 6.703463 6.977892 5.264310 6.615985 5.110292 6.763652 10.919306 11.624984 10.300697 8.022695 6.873773 6.582275 4.360026 2.499175 5.454939 5.351850 4.720392 2.518705 0.000000 0.3156216 0.1449361 0.1139928 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= 287 288 288 288 288 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 16660 LenP2D= 50698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1488.00435099030 -1487.46421488391 0.540136106394 -1488.32858685243 -0.864371968516 -1488.44413584682 -0.115548994394 -1488.68402013124 -0.239884284418 -1488.70021447118 -0.016194339938 -1488.70853919320 -0.008324722022 -1488.70930369931 -0.000764506110 -1488.70936275765 -0.000059058341 -1488.70936846417 -0.000005706519 -1488.70944690469 -0.000078440525 -1488.70944737818 -0.000000473490 -1488.70944732159 0.000000056590 -1488.70944765166 -0.000000330066 -1488.70944769406 -0.000000042403 -1488.70944769577 -0.000000001711 -1488.70944769594 -0.000000000166 -1488.70944769592 0.000000000022 -1488.70944769597 -0.000000000052 -1488.70944770 19 1.484549923856e+03 -8.417211062872e+03 2.980691361324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211967. IVT= 292842 IEndB= 292842 NGot= 4160749568 MDV= 3141172902 LenX= 3141172902 LenY= 3141082461 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59028719e+00 1.06915301e+00 -3.21859154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 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 1 1 1 1 0.019450099 0.000139036 -0.142684216 -0.014407156 -0.005728617 0.012007822 -0.046279327 -0.014319213 0.035081946 -0.003698452 0.011585880 -0.032431564 -0.088263513 -0.017253320 0.101171907 0.107301609 -0.016538267 0.037453236 0.011842202 0.053973717 0.008063712 -0.002920150 0.000778652 0.002304382 0.014908053 -0.006778728 -0.012564942 -0.007150761 -0.007407524 0.003398719 -0.005456365 -0.002765365 -0.003068414 -0.003765173 -0.003152958 0.006565528 0.006530860 -0.002040180 -0.005540721 0.026558530 -0.004808840 -0.020889038 0.000563093 -0.012667193 -0.003892698 0.004779374 -0.009264742 -0.005798561 -0.022128657 -0.008830935 0.016541995 0.004446966 0.025075408 0.000898017 -0.003468346 -0.005828211 -0.022294314 -0.010068539 -0.001709462 0.009001763 -0.001012825 0.000476710 0.013241109 0.000976156 0.012189188 0.001341373 -0.002550842 -0.004445203 -0.008196740 0.001695189 0.006006446 0.010290377 0.001649286 0.010813535 -0.002015474 0.006015881 0.004037993 0.004016966 0.001339284 0.005164973 -0.002728434 0.004228548 0.004796773 -0.000793530 -0.000136649 -0.003573752 -0.005978649 -0.003797082 0.001439051 0.004234401 0.003263979 0.004573270 -0.002381805 -0.005349199 0.003115425 0.001558279 0.004739257 -0.003976981 0.002321327 0.005874733 0.002109757 -0.003738747 0.001606306 -0.004590583 -0.003109644 -0.004616569 -0.004014664 0.000732800 0.005599161 0.001672934 -0.005541855 -0.005203818 -0.004367640 0.004150537 -0.002426563 0.001023344 0.009454291 -0.000381764 -0.005064579 0.005112617 -0.000565275 -0.000842105 -0.006408250 0.003552265 -0.006438832 0.000505182 -0.004932553 -0.006527878 -0.001630071 -0.000112324 0.004152998 -0.002689077 0.000928836 0.003026647 0.005523717 0.000842236 0.006784036 -0.000595260 0.142684216 0.021985231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1488.78098041275 -1488.78103802635 -0.000057613604 -1488.78102111319 0.000016913162 -1488.78103849216 -0.000017378974 -1488.78109905692 -0.000060564764 -1488.78109938623 -0.000000329307 -1488.78109914752 0.000000238714 -1488.78109979777 -0.000000650249 -1488.78109994597 -0.000000148206 -1488.78109994790 -0.000000001924 -1488.78109994853 -0.000000000632 -1488.78109994857 -0.000000000039 -1488.78109994854 0.000000000033 -1488.78109995 13 1.482367165952e+03 -8.287716842145e+03 2.917626899724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211967. IVT= 292842 IEndB= 292842 NGot= 4160749568 MDV= 3141172902 LenX= 3141172902 LenY= 3141082461 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 -88.223296 -18.806121 -18.784749 -18.762829 -18.747050 -14.043994 -10.047428 -9.973626 -9.963231 -9.957456 -9.945159 -9.940227 -9.925569 -9.923271 -9.922943 -9.920896 -9.919759 -9.915074 -9.913619 -9.907925 -9.907914 -9.903890 -9.893660 -9.890682 -9.889697 -7.817718 -5.838342 -5.836964 -5.830259 -1.010199 -0.966466 -0.934183 -0.921802 -0.845527 -0.798467 -0.776776 -0.741460 -0.717391 -0.705387 -0.697758 -0.674452 -0.657913 -0.640922 -0.630690 -0.624898 -0.624281 -0.571019 -0.554029 -0.546157 -0.537078 -0.515832 -0.509623 -0.477501 -0.464476 -0.448177 -0.439008 -0.433861 -0.431598 -0.427334 -0.419083 -0.417169 -0.407020 -0.401167 -0.394133 -0.389715 -0.378618 -0.374689 -0.370063 -0.367090 -0.362300 -0.356407 -0.354407 -0.351222 -0.345316 -0.342426 -0.338048 -0.334122 -0.326279 -0.325001 -0.318445 -0.317038 -0.315755 -0.310709 -0.304020 -0.287293 -0.272635 -0.262894 -0.252344 -0.242074 -0.235686 -0.232054 -0.220529 -0.214605 -0.211782 -0.184865 -0.100793 -0.050184 -0.045933 -0.038076 -0.028264 -0.024956 -0.018482 0.001515 0.041447 0.062329 0.078763 0.084291 0.087139 0.094019 0.100727 0.103393 0.107379 0.113514 0.116740 0.123731 0.128435 0.130601 0.132693 0.135801 0.138943 0.142855 0.149404 0.150244 0.158946 0.161386 0.167531 0.169280 0.171842 0.174635 0.182971 0.191424 0.194999 0.197342 0.199348 0.208953 0.218220 0.218669 0.224023 0.227664 0.233129 0.238188 0.247203 0.250643 0.256994 0.262769 0.266281 0.271387 0.272895 0.276642 0.285699 0.291661 0.294793 0.305087 0.317081 0.317540 0.323181 0.325513 0.326087 0.333760 0.347310 0.348927 0.351630 0.354408 0.361600 0.363959 0.368176 0.371760 0.378450 0.385124 0.387143 0.391227 0.392908 0.395538 0.400724 0.404039 0.408766 0.409406 0.415840 0.431300 0.434161 0.438279 0.441370 0.445115 0.451399 0.462516 0.473860 0.483418 0.486841 0.494194 0.499980 0.502670 0.517738 0.527039 0.530394 0.540299 0.550894 0.567239 0.583018 0.595395 0.600021 0.606606 0.609835 0.622027 0.628828 0.633763 0.655837 0.662566 0.667947 0.687847 0.689125 0.703656 0.709755 0.713623 0.724855 0.743914 0.750229 0.772765 0.799503 0.825404 0.829455 0.850750 0.866484 0.882930 0.889838 0.898076 0.905465 0.917571 0.918588 0.937787 0.946581 0.956179 0.959795 0.980681 0.984629 0.989551 0.990810 1.005422 1.014343 1.041777 1.053807 1.071431 1.072923 1.075376 1.088317 1.098799 1.108679 1.113030 1.125563 1.146181 1.150945 1.154947 1.163012 1.184938 1.202606 1.204835 1.222683 1.237734 1.262727 1.266194 1.276187 1.301186 1.311126 1.338918 1.402810 1.430208 1.444105 1.470564 1.519042 1.735883 1.780453 1.839863 5.063131 5.125220 5.164606 7.476171 22.276996 22.304656 22.364274 22.496717 22.527753 22.542771 22.559057 22.560234 22.584073 22.634081 22.637897 22.644127 22.645797 22.656708 22.673960 22.677584 22.695553 22.772852 22.788087 31.481907 41.435461 41.554743 41.563637 41.592443 191.728478 121.096694 29.115436 29.116123 29.119725 29.117071 22.046600 15.959582 15.961314 15.955648 15.952549 15.953406 15.956074 15.957764 15.954491 15.955928 15.955883 15.955060 15.953640 15.955710 15.954979 15.955127 15.956328 15.955639 15.954926 15.955504 18.402229 17.466681 17.468131 17.477313 2.424030 2.426762 2.699666 2.634417 2.170711 1.532029 1.611332 1.565525 1.670741 1.781486 1.603986 1.791251 1.911516 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74128 1.22695 0.98292 1.00132 1.15839 0.82491 1.79038 1.79514 1.80135 0.21157 0.21026 0.20927 0.59677 0.66797 0.74632 0.32995 0.39406 0.54287 1.13242 0.85922 0.95031 0.93300 1.19175 0.95222 1.25703 0.38943 0.18454 0.43219 1.13234 0.85933 0.94425 0.91306 0.96168 1.26359 1.20737 0.17614 0.45307 0.40932 1.13249 0.85920 0.96853 0.86675 1.26983 1.08801 1.03178 0.43979 0.38464 0.24751 1.13285 0.85894 0.97891 1.02027 0.99876 1.19483 1.06592 0.40796 0.49316 0.42693 1.15936 0.83094 0.82217 0.76498 0.89867 1.15148 0.96235 0.19792 0.43183 0.17398 1.17461 0.81384 0.75346 0.47672 0.82070 0.76194 0.87775 0.01381 -0.02795 -0.01334 1.17425 0.81412 0.72099 0.69226 0.87852 0.86790 0.93724 0.13622 0.10746 0.26258 1.17434 0.81396 0.75199 0.38950 0.89174 0.89548 0.82009 -0.10264 -0.08902 0.18164 1.17437 0.81376 0.76956 0.32598 0.88400 0.84876 0.83132 0.08066 -0.04454 0.20364 1.17424 0.81425 0.72654 0.69523 0.91623 0.92263 0.87734 0.21006 0.21287 0.15805 1.17423 0.81428 0.72690 0.70421 0.93357 0.89296 0.89352 0.24217 0.17670 0.17759 1.17437 0.81408 0.74810 0.56708 0.91768 0.90881 0.79155 0.19894 0.06485 0.23825 1.17435 0.81397 0.76354 0.32486 0.76542 0.93670 0.85585 -0.03723 -0.04169 0.16539 1.17438 0.81419 0.75172 0.51888 0.89747 0.92037 0.79388 0.05819 0.05361 0.23531 1.17438 0.81407 0.75251 0.55294 0.90051 0.93153 0.78673 0.05852 0.16271 0.22875 1.17452 0.81437 0.80009 0.13366 0.81700 0.79767 0.85127 0.05202 0.13023 0.07952 1.17447 0.81379 0.74495 0.61877 0.84872 0.79603 0.91563 0.25901 0.01191 0.11299 1.17445 0.81394 0.76146 0.39486 0.76528 0.90667 0.88993 0.13636 -0.23780 -0.05640 1.17423 0.81445 0.73453 0.70077 0.98131 0.93422 0.77942 0.19726 0.19790 0.09131 1.17439 0.81405 0.75702 0.52352 0.77682 0.94242 0.89390 0.18617 0.01236 0.08125 1.17441 0.81406 0.75493 0.54187 0.78958 0.91366 0.90396 0.23693 0.11522 0.14931 1.17415 0.81427 0.71793 0.76367 0.93753 0.94829 0.86118 0.22411 0.24892 0.15120 1.17441 0.81415 0.75482 0.53627 0.78899 0.90577 0.91139 0.22711 -0.02519 0.15708 1.17444 0.81414 0.75920 0.52140 0.76719 0.94178 0.88819 0.19726 0.12847 0.02208 0.51027 0.24977 0.51045 0.25425 0.50876 0.28762 0.50827 0.24572 0.50926 0.25308 0.50860 0.28257 0.50868 0.25577 0.50922 0.25801 0.51563 0.24403 0.51554 0.25798 0.51146 0.23964 0.50747 0.24015 0.49598 0.23719 0.50899 0.24605 0.50587 0.21449 0.51529 0.24691 0.49743 0.18412 0.50634 0.25910 0.51116 0.27122 0.51466 0.24684 0.51520 0.25282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O 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 H H H H 0.768290 -0.282107 -0.320166 -0.288527 -0.578520 -0.393687 0.348461 -0.591533 0.272935 0.112499 -0.707442 -0.736130 -0.423720 0.278845 -0.217984 -0.362653 0.349662 -0.296263 0.451246 -0.605384 -0.161888 -0.393923 -0.841241 -0.244799 -0.214146 0.239960 0.235300 0.203623 0.246012 0.237664 0.208832 0.235551 0.232767 0.240341 0.226487 0.248905 0.252378 0.266836 0.244958 0.279643 0.237805 0.318450 0.234558 0.217626 0.238498 0.231978 0.00000 1.04514381e+00 1.76047676e+00 4.55063181e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6565 4.4747 0.1157 5.2051 -151.7639 -140.4204 -150.2267 -7.4834 -3.8506 -1.3402 -4.2936 7.0500 -2.7564 -7.4834 -3.8506 -1.3402 203.0071 45.7720 13.4118 42.3368 69.9244 -23.1936 -12.6204 21.3507 -0.7890 -9.3924 -8457.3600 -3349.9441 -1134.6632 164.3041 276.1553 187.7648 78.9695 351.8702 42.7163 -1933.9113 -1496.9650 -776.2769 146.3671 78.9132 125.0609 0 -1488.7810999 4.398E-9 1.519E-5 -3.1921632,5.2414814,-2.0493182,-5.5636898,-2.8628451,-0.9964315 C01 [X(C19H21N1O4S1)] 1.0451438 1.7604768 0.0455063 @ 0.000048534 -0.000007070 0.000017182 0.000007538 -0.000050960 0.000014287 -0.000052736 -0.000014062 -0.000026073 -0.000009522 0.000005405 -0.000001606 -0.000005193 -0.000001556 0.000001322 -0.000060242 -0.000001818 -0.000009124 0.000026535 0.000030824 -0.000012041 0.000005184 -0.000002647 -0.000001653 0.000006144 -0.000026487 -0.000010585 -0.000058486 0.000030788 0.000014853 0.000000635 -0.000002308 0.000005625 -0.000003798 -0.000012807 0.000002670 0.000001119 0.000016765 0.000000859 0.000035892 0.000049262 -0.000016503 -0.000000879 -0.000006629 -0.000006625 0.000005394 -0.000008538 -0.000000630 0.000054231 -0.000011060 0.000011052 -0.000005185 0.000014200 0.000004725 -0.000000831 -0.000015836 0.000007445 0.000014486 0.000006460 -0.000017066 -0.000005911 0.000006298 0.000017365 0.000000169 0.000009340 0.000012702 0.000001486 -0.000004267 -0.000017572 0.000000583 -0.000018808 0.000001597 0.000006208 -0.000003151 -0.000011254 -0.000000322 -0.000001404 -0.000000313 -0.000002182 0.000001618 0.000000528 0.000000875 0.000002655 0.000004378 -0.000002832 0.000006896 0.000003751 0.000002951 0.000000869 0.000000026 -0.000000411 0.000000994 0.000004163 0.000002542 -0.000002991 0.000002337 -0.000001085 -0.000000331 -0.000001771 -0.000003673 0.000007536 -0.000002727 -0.000003434 0.000001897 -0.000003957 -0.000004065 0.000003148 -0.000004195 0.000002137 -0.000004490 -0.000001641 -0.000004042 0.000000166 -0.000008665 0.000000443 -0.000008025 0.000000333 0.000001640 -0.000006158 -0.000008373 -0.000002146 0.000001737 0.000007473 -0.000000315 0.000007124 0.000004778 0.000004801 0.000005751 0.000008128 -0.000003893 0.000003641 0.000004821 0.000002565 0.000001859 0.000001291 -0.000000910 -0.000003830 0.000008683 338.2725999999997 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000042108 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2725999999997 0 1 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4062.inp" -scrdir="/scratch/" chk=000042108-Freq.chk nprocshared=8 mem=31GB #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 000042108 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 32 16 16 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000270 0.000064 0.065528 0.025439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.719468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2398.9416963115 300 696 300 95 95 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342241 0.000000 4.095018 2.951582 0.000000 3.014481 3.180569 2.375342 0.000000 1.649401 6.574631 5.009747 4.507273 0.000000 1.948082 4.073794 2.290133 2.339085 2.753733 0.000000 6.526943 1.538185 4.430966 4.274512 7.854577 5.494170 0.000000 7.617289 2.454065 4.831939 5.014667 8.951013 6.391067 1.568035 0.000000 7.048086 2.355000 3.764958 4.284100 8.335880 5.646522 2.428124 1.522515 0.000000 5.727113 1.395479 2.469910 3.147498 6.955937 4.257189 2.351267 2.374691 1.413407 0.000000 6.256946 2.454477 4.977346 4.024133 7.742538 5.646535 1.538722 2.578139 3.304444 3.193730 0.000000 7.146980 2.453056 5.336580 5.378983 8.313265 6.151658 1.530574 2.603888 3.678283 3.538390 2.559700 0.000000 7.842599 3.663326 4.271313 4.991375 9.090314 6.374280 3.815824 2.672920 1.405347 2.444300 4.549674 5.038096 0.000000 5.235991 2.486535 1.425596 2.794923 6.330273 3.593313 3.714765 3.720481 2.455088 1.407226 4.374656 4.833559 2.846744 0.000000 7.490302 4.194529 3.747161 4.774860 8.617555 5.943811 4.776339 3.911674 2.433106 2.804209 5.448920 6.016518 1.419641 2.449059 0.000000 6.257293 3.742401 2.449826 3.780841 7.287503 4.643256 4.736821 4.317184 2.819120 2.427246 5.376102 5.933021 2.461972 1.409858 1.414978 0.000000 2.805419 3.146268 1.430431 1.258402 3.987128 1.365720 4.535487 5.264869 4.423038 3.090345 4.670870 5.451887 5.108697 2.430989 4.731003 3.514851 0.000000 1.910397 5.023971 4.834480 3.653669 2.785154 2.939304 5.945107 7.299079 7.110863 5.843169 5.593763 6.239213 8.169517 5.792209 8.134516 7.047087 3.601970 0.000000 2.898617 4.849686 5.317243 3.686866 4.081363 3.836863 5.443207 6.851627 6.870181 5.770912 4.780894 5.771126 7.998227 5.984082 8.158270 7.248323 4.052959 1.418198 0.000000 2.909533 4.794345 2.765833 3.703428 2.904145 1.454710 6.289463 7.121377 6.338525 4.945382 6.708334 6.741379 7.001110 4.174206 6.467444 5.113337 2.539924 3.774162 4.905705 0.000000 2.821236 5.653514 5.491293 4.802373 2.945494 3.559899 6.592530 7.998609 7.884619 6.581617 6.452734 6.596992 8.994384 6.547123 8.968770 7.844044 4.473853 1.406132 2.491478 3.888715 0.000000 4.193910 5.309433 6.322249 4.879856 5.147379 4.981980 5.623918 7.143283 7.441257 6.444542 4.957732 5.613312 8.689430 6.888316 9.029353 8.219433 5.198028 2.405051 1.421931 5.878750 2.820452 0.000000 3.244153 4.877790 5.320865 3.199353 4.725526 4.173212 5.338075 6.572966 6.514113 5.567456 4.376671 6.003082 7.518994 5.768161 7.676197 6.879871 3.999657 2.585907 1.517158 5.496181 3.891595 2.555612 0.000000 4.153223 6.051096 6.471986 5.763713 4.327595 4.783801 6.736496 8.240784 8.378168 7.174819 6.573504 6.459335 9.603691 7.379547 9.758622 8.743410 5.534463 2.426023 2.878085 5.082179 1.410815 2.453592 4.394591 0.000000 4.691434 5.881066 6.831280 5.785939 5.254649 5.373690 6.269373 7.825820 8.161122 7.100827 5.876093 5.964192 9.450872 7.522787 9.775806 8.904023 5.832887 2.782969 2.476670 5.956232 2.438221 1.412645 3.863588 1.414538 0.000000 8.384724 3.059148 5.406317 5.917490 9.620303 7.041279 2.218688 1.107373 2.179296 3.036227 3.462831 2.636855 3.097926 4.319811 4.354297 4.845664 6.003555 7.996964 7.622275 7.598760 8.552425 7.806469 7.491942 8.710454 8.341003 0.000000 8.219817 3.335534 5.659711 5.510559 9.647168 7.152059 2.217495 1.104540 2.200510 3.221165 2.629011 3.236129 3.018257 4.496308 4.352632 4.946375 5.963779 7.881860 7.270952 8.006188 8.681141 7.529004 6.811965 8.885495 8.331164 1.786400 0.000000 7.252960 3.439109 6.059849 5.074438 8.748313 6.736215 2.186557 2.903084 3.943270 4.124206 1.106054 2.840789 5.103637 5.370865 6.162190 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4.449515 4.002966 2.784818 1.103823 5.846457 5.155036 6.687381 6.398638 5.274522 5.452809 4.982200 6.357297 5.701694 4.674830 5.420362 5.439696 4.913261 3.708639 4.163583 3.157624 3.790121 2.570168 1.792136 0.000000 7.519526 2.690066 5.303462 5.813025 8.550852 6.303810 2.180807 2.826421 3.729184 3.598348 3.514205 1.103547 4.992299 4.803369 5.913339 5.836427 5.666350 6.713200 6.448894 6.674184 6.929972 6.337082 6.796350 6.829744 6.524072 2.491350 3.656846 3.861163 4.346906 3.791136 1.793752 1.789904 0.000000 8.885215 4.534022 5.366693 5.984305 10.165325 7.458009 4.383764 2.986990 2.179574 3.441899 5.065551 5.526819 1.095483 3.942209 2.187455 3.454122 6.179605 9.157665 8.897375 8.093164 9.994915 9.522502 8.356219 10.542780 10.310293 3.236401 3.031286 5.416403 4.640800 6.034440 5.843442 6.442017 5.479429 0.000000 8.328619 5.288930 4.620172 5.661784 9.406801 6.798447 5.819827 4.837318 3.427795 3.898820 6.451168 7.053837 2.183795 3.435537 1.094665 2.172756 5.620863 9.102884 9.152102 7.263414 9.955043 10.068849 8.606104 10.793550 10.835721 5.205455 5.161471 7.106460 5.826052 7.187798 7.660438 7.760392 6.918791 2.520196 0.000000 6.254802 4.636615 2.652312 4.106478 7.125960 4.655666 5.751276 5.408013 3.913517 3.412833 6.329517 6.915536 3.459757 2.159452 2.191704 1.094512 3.702860 7.303638 7.657623 4.983334 8.080840 8.735064 7.298968 9.103666 9.391576 5.920450 6.030001 7.264121 5.745069 6.711996 7.789380 7.302304 6.791668 4.367033 2.518896 0.000000 3.669333 5.185757 2.661601 4.051355 3.615594 2.116033 6.721011 7.339417 6.368154 5.046833 7.232941 7.286425 6.822088 4.033100 6.094483 4.703402 2.845241 4.790086 5.865850 1.103530 4.981476 6.903175 6.287901 6.185593 7.042590 7.788456 8.233570 8.333678 7.063791 6.948192 8.383062 7.042542 7.133950 7.906065 6.770388 4.373773 0.000000 2.743355 5.748926 3.829381 4.402835 2.132131 2.072506 7.199811 8.129658 7.399133 5.995618 7.505377 7.578370 8.082518 5.245943 7.533291 6.162580 3.378813 3.668941 4.977548 1.112056 3.574814 5.932643 5.697038 4.843796 5.884135 8.624321 8.990833 8.576176 7.456628 6.964824 8.651172 7.078852 7.553859 9.176189 8.306475 5.963745 1.798044 0.000000 3.614248 4.443948 2.941564 4.138256 3.641358 2.122597 5.900795 6.774791 6.136733 4.764371 6.502191 6.136882 6.910507 4.210796 6.528128 5.264817 2.968561 3.969531 5.037856 1.104335 3.839693 5.790722 5.802779 4.811238 5.698347 7.121111 7.732883 7.555466 6.603773 6.087783 7.233249 5.731497 5.954064 7.978127 7.385819 5.292056 1.803994 1.810326 0.000000 2.873983 6.162565 5.539231 5.188206 2.405354 3.488545 7.258055 8.582985 8.328126 6.964630 7.261919 7.278245 9.354320 6.743716 9.188313 7.971102 4.639106 2.164413 3.465544 3.446260 1.096708 3.915715 4.748095 2.196975 3.446500 9.093199 9.340022 8.164763 7.484900 6.391754 8.199183 6.434360 7.481111 10.393909 10.128859 8.080829 4.497718 2.883489 3.448607 0.000000 5.066137 5.588216 6.948616 5.342375 6.142148 5.826498 5.616687 7.111306 7.570888 6.736546 4.735897 5.599027 8.834028 7.332870 9.304883 8.630530 5.846933 3.402357 2.169621 6.821185 3.916709 1.096389 2.740903 3.444180 2.176474 7.797627 7.349259 5.075410 5.171768 3.647813 5.955945 4.709412 6.452543 9.579077 10.340611 9.228126 7.808629 6.948660 6.727676 5.011721 0.000000 3.070732 4.129034 4.399390 2.165770 4.695224 3.576442 4.713717 5.808351 5.582345 4.632132 3.848927 5.593636 6.508987 4.756628 6.604081 5.812032 3.122017 2.887062 2.177739 4.988107 4.245781 3.328208 1.104763 4.926939 4.550036 6.768327 6.076719 4.676892 3.505706 3.177688 6.270447 5.174021 6.329052 7.368442 7.516898 6.234921 5.654673 5.362769 5.339256 4.979945 3.570080 0.000000 3.231886 5.846392 5.896406 3.695472 4.601373 4.545750 6.373041 7.534667 7.361732 6.404495 5.381040 7.097914 8.259344 6.434779 8.290989 7.441818 4.502328 2.956254 2.177072 5.861117 4.264018 3.245832 1.107002 4.888729 4.473025 8.488500 7.737593 6.048715 5.094605 4.574938 7.702612 6.523721 7.876824 9.102848 9.153525 7.736580 6.603860 5.914204 6.329441 5.006529 3.444516 1.783568 0.000000 4.339935 5.100051 6.038990 3.910297 5.802550 5.142820 5.236833 6.471843 6.627280 5.863549 4.051406 5.852378 7.677082 6.281628 8.010619 7.379242 4.817952 3.480850 2.165830 6.462418 4.657220 2.640589 1.103047 4.884789 4.051691 7.397646 6.562021 4.533804 3.961404 3.180291 6.286426 5.292978 6.765653 8.413073 8.947843 7.910745 7.254582 6.721168 6.672814 5.611067 2.362593 1.794655 1.781625 0.000000 4.997119 6.787262 7.177879 6.715455 4.884650 5.513139 7.473310 8.966358 9.135091 7.929508 7.443189 7.029155 10.368640 8.125964 10.519539 9.488982 6.360488 3.422359 3.972926 5.560199 2.176906 3.447880 5.489238 1.094893 2.185357 9.336253 9.663499 8.106558 7.981325 6.461445 7.736138 5.988785 7.285198 11.307724 11.553874 9.828057 6.645216 5.230394 5.170211 2.539286 4.350664 6.006251 5.959347 5.958310 0.000000 5.787132 6.514636 7.749064 6.752157 6.302372 6.410065 6.708917 8.276531 8.777860 7.809832 6.319466 6.197470 10.115642 8.357250 10.548693 9.752372 6.820771 3.878694 3.461054 6.936055 3.432921 2.174068 4.729086 2.179285 1.095771 8.712484 8.739131 6.703463 6.977892 5.264309 6.615985 5.110292 6.763652 10.919306 11.624984 10.300697 8.022694 6.873773 6.582275 4.360026 2.499175 5.454939 5.351850 4.720392 2.518705 0.000000 C19H21NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:23,11,12,20,25,24,15,22,13,16,21,8,19,9,14,18,10,17,7,6,4,5,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,25.3/rA:46S3OOO1O1NCCC3C3CCC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s3s4s6;s1;s18;s6;s18;s19;s19;s21;s22s24;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3156216 0.1449362 0.1139928 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= 19306 NPrTT= 97607 LenC2= 16660 LenP2D= 50698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1488.07775316327 -1487.11875015515 0.959003008114 -1488.08648875127 -0.967738596112 -1488.26565954975 -0.179170798484 -1488.69798157315 -0.432322023405 -1488.76049009889 -0.062508525731 -1488.77926198744 -0.018771888556 -1488.78084788647 -0.001585899025 -1488.78109757165 -0.000249685187 -1488.78111775569 -0.000020184036 -1488.78112154200 -0.000003786308 -1488.78106797967 0.000053562331 -1488.78106686194 0.000001117725 -1488.78106831305 -0.000001451112 -1488.78106858985 -0.000000276796 -1488.78106870161 -0.000000111759 -1488.78106870574 -0.000000004129 -1488.78106870602 -0.000000000285 -1488.78106870598 0.000000000045 -1488.78106870613 -0.000000000156 -1488.78106871 20 1.482367317340e+03 -8.287716646542e+03 2.917626564185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212463. IVT= 293338 IEndB= 293338 NGot= 4160749568 MDV= 3141172406 LenX= 3141172406 LenY= 3141081965 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= 45150 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032932756. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.48D+02 7.99D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.66D+02 4.44D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 8.81D-01 1.37D-01. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 4.33D-04 1.82D-03. 95 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 5.93D-08 1.59D-05. 12 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 7.28D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.16D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 662 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.307 17.523 277.557 -29.284 2.517 182.785 495.227 -3.671 544.159 -89.460 22.148 362.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4545.800S Mon May 8 19:18:00 2017 -88.22331 -18.80613 -18.78476 -18.76283 -18.74708 -14.04398 -10.04745 -9.97362 -9.96321 -9.95744 -9.94516 -9.94024 -9.92557 -9.92328 -9.92295 -9.92090 -9.91977 -9.91506 -9.91361 -9.90791 -9.90790 -9.90388 -9.89366 -9.89068 -9.88969 -7.81773 -5.83835 -5.83698 -5.83027 -1.01021 -0.96647 -0.93419 -0.92181 -0.84553 -0.79847 -0.77677 -0.74145 -0.71740 -0.70539 -0.69775 -0.67445 -0.65792 -0.64092 -0.63069 -0.62490 -0.62428 -0.57102 -0.55403 -0.54615 -0.53708 -0.51583 -0.50962 -0.47750 -0.46448 -0.44817 -0.43901 -0.43386 -0.43160 -0.42733 -0.41908 -0.41717 -0.40702 -0.40117 -0.39414 -0.38972 -0.37863 -0.37469 -0.37006 -0.36709 -0.36230 -0.35641 -0.35441 -0.35122 -0.34532 -0.34243 -0.33805 -0.33412 -0.32628 -0.32500 -0.31845 -0.31704 -0.31576 -0.31071 -0.30402 -0.28729 -0.27263 -0.26290 -0.25235 -0.24208 -0.23570 -0.23207 -0.22053 -0.21460 -0.21179 -0.18486 -0.10080 -0.05018 -0.04594 -0.03807 -0.02828 -0.02495 -0.01849 0.00151 0.04145 0.06234 0.07876 0.08429 0.08714 0.09402 0.10073 0.10340 0.10738 0.11352 0.11675 0.12372 0.12844 0.13061 0.13269 0.13581 0.13894 0.14286 0.14940 0.15025 0.15895 0.16138 0.16753 0.16928 0.17184 0.17463 0.18297 0.19142 0.19501 0.19734 0.19937 0.20894 0.21823 0.21870 0.22402 0.22766 0.23315 0.23819 0.24720 0.25064 0.25702 0.26276 0.26626 0.27139 0.27292 0.27660 0.28572 0.29167 0.29478 0.30508 0.31708 0.31754 0.32323 0.32554 0.32614 0.33375 0.34728 0.34891 0.35161 0.35440 0.36159 0.36397 0.36817 0.37176 0.37846 0.38513 0.38712 0.39122 0.39290 0.39553 0.40073 0.40407 0.40877 0.40945 0.41583 0.43130 0.43417 0.43826 0.44138 0.44510 0.45140 0.46249 0.47385 0.48343 0.48685 0.49418 0.50001 0.50266 0.51770 0.52702 0.53038 0.54030 0.55091 0.56726 0.58302 0.59538 0.60000 0.60657 0.60976 0.62202 0.62884 0.63373 0.65579 0.66256 0.66796 0.68779 0.68909 0.70366 0.70986 0.71366 0.72488 0.74389 0.75023 0.77275 0.79948 0.82541 0.82945 0.85075 0.86648 0.88291 0.88983 0.89808 0.90546 0.91757 0.91860 0.93777 0.94658 0.95619 0.95978 0.98066 0.98463 0.98955 0.99080 1.00545 1.01435 1.04178 1.05380 1.07142 1.07292 1.07539 1.08832 1.09877 1.10866 1.11303 1.12558 1.14618 1.15095 1.15494 1.16301 1.18489 1.20261 1.20484 1.22267 1.23775 1.26272 1.26619 1.27619 1.30120 1.31112 1.33890 1.40283 1.43020 1.44413 1.47055 1.51904 1.73579 1.78043 1.83989 5.06313 5.12519 5.16461 7.47617 22.27699 22.30467 22.36426 22.49672 22.52775 22.54278 22.55906 22.56023 22.58408 22.63408 22.63790 22.64413 22.64580 22.65670 22.67395 22.67760 22.69557 22.77284 22.78810 31.48192 41.43546 41.55474 41.56361 41.59243 191.72846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O 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 H H H H 0.768180 -0.282134 -0.320162 -0.288467 -0.578516 -0.393672 0.348555 -0.591573 0.273052 0.112502 -0.707440 -0.736043 -0.423698 0.279215 -0.218008 -0.363011 0.349521 -0.296308 0.451180 -0.605269 -0.161786 -0.393850 -0.841212 -0.244837 -0.214174 0.239929 0.235279 0.203607 0.245982 0.237669 0.208798 0.235529 0.232753 0.240317 0.226487 0.248964 0.252342 0.266805 0.244927 0.279597 0.237797 0.318464 0.234563 0.217620 0.238529 0.232000 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 S O O O O N C C C C C C C C C C C C C C C C C C C 0.768180 -0.282134 -0.320162 -0.288467 -0.578516 -0.393672 0.348555 -0.116365 0.273052 0.112502 -0.020182 -0.058964 -0.183381 0.279215 0.008479 -0.114047 0.349521 -0.296308 0.451180 0.158805 0.117811 -0.156053 -0.070564 -0.006308 0.017826 0.00000 -7.99311910e-01 1.85943242e+00 -3.11009052e-01 2.81306986e+02 1.75232372e+01 2.77557309e+02 -2.92843525e+01 2.51675276e+00 1.82785152e+02 -9.9960 -6.4059 -0.0016 -0.0013 -0.0011 2.4009 8.3475 16.1426 36.2600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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