Gaussian 09 GINC-KIMIK2103 CBGUSER 000153758 EM64L-G09RevD.01 1-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 334.28719999999976 0 1 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13174.inp" -scrdir="/scratch/" chk=000153758.chk nprocshared=8 mem=21GB #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 000153758 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 2 3 6 13 7 12 26 10 11 39 40 8 9 10 14 11 15 16 17 13 18 19 20 27 21 28 22 29 23 30 24 31 25 32 22 33 23 34 35 36 25 37 38 1.4602 1.4593 1.7198 1.751 1.4214 1.401 1.0141 1.3471 1.3471 1.0291 1.029 1.3987 1.3985 1.4051 1.4058 1.4051 1.4058 1.3923 1.3924 1.4007 1.4004 1.3949 1.3915 1.087 1.3918 1.0868 1.3971 1.0886 1.397 1.0886 1.3949 1.0869 1.395 1.0862 1.3889 1.0856 1.389 1.0857 1.0861 1.0861 1.3948 1.0862 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 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 2 2 2 3 3 6 7 7 12 10 1 1 39 4 4 8 7 7 10 7 7 11 5 5 8 5 5 9 4 4 13 1 1 12 8 8 20 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 22 15 15 23 16 16 20 17 17 21 18 18 25 19 19 24 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 6 13 6 13 13 12 26 26 11 39 40 40 8 9 9 10 14 14 11 15 15 8 16 16 9 17 17 13 18 18 12 19 19 20 27 27 21 28 28 22 29 29 23 30 30 24 31 31 25 32 32 22 33 33 23 34 34 20 35 35 21 36 36 25 37 37 24 38 38 120.3356 107.5474 106.176 108.1824 105.3112 108.8733 132.2982 111.1568 115.3736 120.0899 115.8208 115.493 110.5995 119.7204 119.7076 120.572 117.7738 121.7791 120.4472 117.7783 121.7778 120.4439 121.8933 120.0629 118.0438 121.8927 120.0565 118.0508 121.4717 119.3348 119.1935 120.9864 118.6159 120.3976 120.3797 122.0072 117.6123 120.3781 122.0408 117.5804 121.6572 119.774 118.5688 121.6571 119.77 118.5729 120.406 121.4133 118.1806 120.0048 121.6504 118.3413 119.5095 120.2464 120.244 119.5026 120.2362 120.2611 119.9625 119.9335 120.104 119.9675 119.9375 120.095 120.0052 120.0135 119.9813 119.9929 120.0227 119.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 6 6 12 12 26 26 7 7 26 26 11 11 10 10 4 4 9 9 4 4 8 8 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 5 5 8 8 5 5 9 9 4 4 18 18 4 4 13 13 1 1 12 12 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 18 18 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 12 12 12 12 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 25 39 40 39 40 39 40 12 19 12 19 12 19 8 9 8 9 13 18 13 18 8 16 9 17 10 14 10 14 11 15 11 15 5 16 5 16 20 27 20 27 5 17 5 17 21 28 21 28 22 29 22 29 23 30 23 30 1 19 1 19 24 31 24 31 25 32 25 32 22 33 22 33 23 34 23 34 20 35 20 35 21 36 21 36 25 37 25 37 24 38 24 38 16 35 16 35 17 36 17 36 19 38 19 38 -95.9914 132.4231 132.6012 1.0157 18.6466 -112.9389 25.4625 -154.4719 154.1191 -25.8152 -90.0636 90.002 90.0503 -89.9672 -103.2065 76.776 -179.9891 -0.0493 13.7024 -166.3579 0.0034 179.993 0.0045 179.9973 179.9975 -0.0069 0.0152 -179.9892 -179.9902 0.0048 -0.0079 179.987 -0.0131 179.9971 179.9912 0.0014 -179.9992 0.3227 -0.0037 -179.6818 -0.0022 -179.9951 -179.9972 0.0098 179.998 -0.3108 -0.0072 179.6841 -179.9885 0.0038 0.0015 179.9939 -179.995 0.0078 -0.0018 -179.9991 0.0129 179.9461 -179.927 0.0062 -179.957 0.0545 -0.0158 179.9957 179.9389 -0.7564 0.0041 179.3089 0.003 -179.9261 179.695 -0.2341 -0.0038 179.9288 -179.7085 0.224 -0.0022 179.9785 -179.9946 -0.0139 -0.009 -179.975 179.9883 0.0223 0.0151 -179.9522 -179.9961 0.0367 -0.0049 179.8429 -179.3325 0.5154 -0.0001 -179.9808 179.929 -0.0517 0.0117 179.9776 -179.9208 0.0451 -0.0046 -179.8526 179.9627 0.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14804 LenP2D= 46435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.54D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00465 0.00905 0.01146 0.01697 0.01812 0.01967 0.02033 0.02059 0.02070 0.02100 0.02105 0.02106 0.02123 0.02133 0.02142 0.02151 0.02155 0.02155 0.02158 0.02160 0.02164 0.02182 0.02184 0.02192 0.02199 0.02215 0.02218 0.02220 0.02247 0.02344 0.02577 0.02668 0.03208 0.04724 0.09769 0.11408 0.11912 0.13233 0.15047 0.15394 0.15763 0.15913 0.15945 0.15981 0.16000 0.16000 0.16002 0.16007 0.16025 0.16044 0.16104 0.16266 0.16618 0.19580 0.21300 0.21947 0.21988 0.22001 0.22315 0.22436 0.22621 0.22851 0.23586 0.24488 0.24649 0.24941 0.25045 0.25327 0.26124 0.29371 0.31688 0.34974 0.34991 0.35186 0.35213 0.35260 0.35264 0.35267 0.35292 0.35321 0.35333 0.35354 0.35454 0.38099 0.38862 0.39893 0.41636 0.41782 0.42061 0.42346 0.42642 0.43182 0.44075 0.44611 0.44838 0.44915 0.45402 0.45479 0.45636 0.45959 0.46249 0.46355 0.46828 0.46961 0.47001 0.47125 0.50226 0.52677 0.53269 0.54782 0.55261 0.73183 0.89879 RFO step: Lambda=-1.78285557D-07. 1 2 3 0.00100849 0.00000147 0.00000000 0.00000160 0.00000077 0.00000077 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 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 D102 D103 D104 3.10488 3.07079 3.50389 3.52585 2.71073 2.62596 1.95829 2.58983 2.59006 1.95575 1.95732 2.69214 2.69335 2.76329 2.71973 2.76309 2.72144 2.72086 2.71954 2.70204 2.70574 2.65811 2.62934 2.06840 2.63081 2.07195 2.62871 2.06770 2.62897 2.06765 2.65481 2.06587 2.66076 2.07027 2.71936 2.07001 2.71908 2.07046 2.07015 2.07039 2.68107 2.07041 2.06630 2.10553 1.76952 1.92484 1.95243 1.91272 1.76490 2.18349 2.06326 2.03386 2.06046 1.91166 1.86864 1.95957 2.11710 2.07522 2.09010 2.05640 2.15054 2.07608 2.05794 2.14532 2.07988 2.15140 2.05876 2.07294 2.14960 2.06026 2.07329 2.12723 2.14588 2.01007 2.08897 2.02363 2.16993 2.10320 2.07428 2.10563 2.09724 2.08032 2.10558 2.10667 2.04397 2.13251 2.10470 2.04551 2.13297 2.11338 2.07349 2.09627 2.07296 2.08252 2.12770 2.10549 2.09346 2.08421 2.10836 2.09288 2.08193 2.10154 2.09745 2.08415 2.10266 2.09641 2.08409 2.12552 2.07135 2.08626 2.07247 2.10040 2.11025 2.93869 0.80977 0.67214 -1.45678 -1.36217 2.79209 0.57284 -2.60601 2.93064 -0.24821 -1.28922 1.81511 1.32795 -1.85558 -1.89348 1.20618 2.93630 -0.19913 -0.12667 3.02108 0.00630 3.13376 0.01899 -3.13197 3.12249 0.00105 0.02318 -3.09825 -3.10068 0.05097 -0.00036 -3.13190 -0.02746 3.12837 3.09486 -0.03249 -3.13751 0.01668 0.02445 -3.10454 -0.02216 3.12886 3.10976 -0.02240 -3.13268 0.01985 0.01909 -3.11157 -3.11069 0.02212 0.01742 -3.13295 -3.12336 0.01621 0.00928 -3.13433 -0.10365 3.07851 3.03223 -0.06879 -3.10145 0.03054 0.04592 -3.10528 -3.06308 0.08087 0.03932 -3.09992 -0.00083 -3.13511 3.12793 -0.00635 -0.00247 -3.13846 3.12803 -0.00796 0.00624 3.13704 -3.12611 0.00469 0.00742 -3.14098 -3.13205 0.00273 0.00376 3.13356 -3.12810 0.00169 0.01503 -3.13884 -3.12898 0.00033 -0.01501 3.13729 3.11931 -0.01158 -0.01114 3.13721 3.12488 -0.00995 -0.03594 3.11800 3.11754 -0.01170 0.00004 0.00012 -0.00004 0.00010 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00007 0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00010 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00000 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0.00067 0.00015 0.00040 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00008 0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00014 -0.00015 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00006 0.00006 0.00000 -0.00003 0.00008 -0.00005 -0.00002 0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00013 -0.00014 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00032 -0.00065 0.00049 -0.00048 0.00031 -0.00066 -0.00029 -0.00031 -0.00029 -0.00032 -0.00007 -0.00010 0.00085 0.00110 -0.00007 0.00017 -0.00005 -0.00087 0.00086 0.00004 0.00007 -0.00002 -0.00014 -0.00013 0.00017 -0.00002 -0.00008 -0.00026 -0.00022 -0.00035 0.00002 -0.00011 0.00003 0.00013 0.00021 0.00031 0.00005 -0.00001 -0.00014 -0.00019 0.00009 0.00009 0.00022 0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00017 -0.00003 -0.00026 -0.00012 -0.00017 -0.00012 -0.00017 -0.00012 -0.00043 -0.00040 0.00033 0.00036 0.00030 0.00041 -0.00048 -0.00036 0.00010 -0.00008 0.00007 -0.00011 -0.00008 -0.00010 -0.00002 -0.00005 0.00000 -0.00011 0.00013 0.00001 0.00004 0.00011 -0.00010 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00018 0.00014 0.00006 0.00002 -0.00039 -0.00011 -0.00021 0.00007 0.00013 0.00006 0.00015 0.00009 0.00005 0.00004 0.00016 0.00016 0.00027 0.00000 0.00032 0.00004 0.00012 0.00022 -0.00131 0.00060 0.00006 -0.00009 0.00001 -0.00004 0.00005 -0.00014 -0.00011 0.00000 -0.00004 -0.00005 0.00006 -0.00010 0.00000 0.00004 0.00001 -0.00002 -0.00008 -0.00008 -0.00003 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00009 0.00002 0.00010 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00013 -0.00022 0.00024 0.00033 -0.00001 -0.00023 -0.00012 -0.00017 0.00021 -0.00001 0.00134 0.00089 0.00080 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00008 -0.00002 -0.00005 -0.00013 -0.00001 0.00014 -0.00004 0.00001 0.00003 -0.00008 0.00004 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00006 -0.00004 -0.00011 0.00010 0.00001 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00004 0.00005 0.00437 0.00207 0.00449 0.00220 0.00449 0.00219 0.00016 0.00031 0.00018 0.00033 0.00044 0.00059 0.00124 0.00121 0.00003 0.00000 -0.00002 -0.00070 0.00119 0.00050 -0.00015 -0.00014 -0.00014 -0.00011 -0.00013 -0.00006 -0.00010 -0.00003 -0.00013 -0.00012 -0.00017 -0.00015 0.00027 0.00026 0.00021 0.00019 -0.00018 -0.00014 -0.00010 -0.00007 0.00030 0.00027 0.00028 0.00026 -0.00019 -0.00015 -0.00017 -0.00014 -0.00016 -0.00014 -0.00014 -0.00013 -0.00018 -0.00016 -0.00016 -0.00014 -0.00066 -0.00082 -0.00002 -0.00018 0.00057 0.00068 -0.00008 0.00004 0.00021 -0.00011 0.00036 0.00004 -0.00003 -0.00002 -0.00006 -0.00005 -0.00001 -0.00015 -0.00005 -0.00019 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00014 -0.00005 -0.00016 0.00015 0.00018 0.00003 0.00006 -0.00027 0.00007 0.00005 0.00039 0.00008 0.00008 0.00007 0.00007 0.00012 0.00023 0.00025 0.00036 0.00003 -0.00031 0.00000 -0.00034 3.10499 3.07101 3.50257 3.52645 2.71079 2.62587 1.95830 2.58980 2.59010 1.95561 1.95721 2.69213 2.69331 2.76324 2.71979 2.76299 2.72144 2.72090 2.71955 2.70202 2.70567 2.65803 2.62932 2.06837 2.63082 2.07200 2.62868 2.06771 2.62897 2.06765 2.65490 2.06589 2.66086 2.07027 2.71942 2.07001 2.71911 2.07046 2.07016 2.07039 2.68101 2.07041 2.06631 2.10540 1.76930 1.92508 1.95276 1.91271 1.76467 2.18337 2.06309 2.03408 2.06045 1.91300 1.86953 1.96037 2.11712 2.07521 2.09009 2.05641 2.15049 2.07611 2.05795 2.14524 2.07995 2.15140 2.05875 2.07295 2.14961 2.06023 2.07331 2.12730 2.14586 2.01001 2.08884 2.02362 2.17007 2.10316 2.07429 2.10567 2.09716 2.08036 2.10562 2.10664 2.04399 2.13252 2.10467 2.04551 2.13300 2.11337 2.07355 2.09623 2.07285 2.08261 2.12771 2.10550 2.09351 2.08415 2.10839 2.09288 2.08190 2.10155 2.09747 2.08411 2.10266 2.09644 2.08406 2.12555 2.07129 2.08629 2.07247 2.10035 2.11030 2.94306 0.81184 0.67664 -1.45459 -1.35768 2.79428 0.57300 -2.60570 2.93082 -0.24788 -1.28878 1.81570 1.32919 -1.85437 -1.89344 1.20618 2.93629 -0.19984 -0.12548 3.02158 0.00615 3.13362 0.01886 -3.13208 3.12236 0.00099 0.02309 -3.09828 -3.10082 0.05085 -0.00053 -3.13205 -0.02719 3.12863 3.09507 -0.03230 -3.13769 0.01653 0.02435 -3.10462 -0.02187 3.12914 3.11004 -0.02214 -3.13287 0.01970 0.01892 -3.11170 -3.11085 0.02198 0.01728 -3.13308 -3.12355 0.01605 0.00912 -3.13447 -0.10431 3.07770 3.03221 -0.06897 -3.10089 0.03122 0.04584 -3.10524 -3.06287 0.08076 0.03968 -3.09988 -0.00086 -3.13513 3.12787 -0.00640 -0.00248 -3.13861 3.12798 -0.00815 0.00625 3.13705 -3.12612 0.00468 0.00739 -3.14112 -3.13210 0.00257 0.00391 3.13374 -3.12807 0.00175 0.01476 -3.13877 -3.12893 0.00072 -0.01493 3.13737 3.11938 -0.01151 -0.01102 3.13744 3.12514 -0.00959 -0.03591 3.11769 3.11754 -0.01204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000018 0.007334 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.777518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 2 3 6 13 7 12 26 10 11 39 40 8 9 10 14 11 15 16 17 13 18 19 20 27 21 28 22 29 23 30 24 31 25 32 22 33 23 34 35 36 25 37 38 1.643 1.625 1.8542 1.8658 1.4345 1.3896 1.0363 1.3705 1.3706 1.0349 1.0358 1.4246 1.4253 1.4623 1.4392 1.4622 1.4401 1.4398 1.4391 1.4299 1.4318 1.4066 1.3914 1.0946 1.3922 1.0964 1.3911 1.0942 1.3912 1.0942 1.4049 1.0932 1.408 1.0955 1.439 1.0954 1.4389 1.0956 1.0955 1.0956 1.4188 1.0956 1.0934 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 7 7 12 10 1 1 39 4 4 8 7 7 10 7 7 11 5 5 8 5 5 9 4 4 13 1 1 12 8 8 20 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 22 15 15 23 16 16 20 17 17 21 18 18 25 19 19 24 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 6 13 6 13 13 12 26 26 11 39 40 40 8 9 9 10 14 14 11 15 15 8 16 16 9 17 17 13 18 18 12 19 19 20 27 27 21 28 28 22 29 29 23 30 30 24 31 31 25 32 32 22 33 33 23 34 34 20 35 35 21 36 36 25 37 37 24 38 38 120.6381 101.3862 110.2854 111.8662 109.5907 101.1212 125.1049 118.2162 116.5318 118.0555 109.5299 107.065 112.275 121.301 118.9015 119.7541 117.823 123.2167 118.9505 117.9112 122.9177 119.1686 123.2662 117.9581 118.7709 123.1633 118.0439 118.7907 121.8811 122.9496 115.1685 119.6893 115.9454 124.3277 120.5046 118.8476 120.6438 120.1627 119.1934 120.6409 120.7032 117.1108 122.1841 120.5906 117.1993 122.2099 121.088 118.8024 120.1073 118.772 119.3194 121.9085 120.6358 119.9466 119.4162 120.8 119.9133 119.2859 120.4091 120.175 119.4131 120.4738 120.1156 119.4095 121.7834 118.6796 119.5337 118.7437 120.344 120.9085 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 6 6 12 12 26 26 7 7 26 26 11 11 10 10 4 4 9 9 4 4 8 8 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 5 5 8 8 5 5 9 9 4 4 18 18 4 4 13 13 1 1 12 12 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 18 18 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 12 12 12 12 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 25 25 25 39 40 39 40 39 40 12 19 12 19 12 19 8 9 8 9 13 18 13 18 8 16 9 17 10 14 10 14 11 15 11 15 5 16 5 16 20 27 20 27 5 17 5 17 21 28 21 28 22 29 22 29 23 30 23 30 1 19 1 19 24 31 24 31 25 32 25 32 22 33 22 33 23 34 23 34 20 35 20 35 21 36 21 36 25 37 25 37 24 38 24 38 16 35 16 35 17 36 17 36 19 38 19 168.3745 46.3961 38.5109 -83.4675 -78.0465 159.9751 32.8213 -149.3136 167.9135 -14.2214 -73.8669 103.9982 76.086 -106.3169 -108.4881 69.109 168.2377 -11.4095 -7.2574 173.0953 0.361 179.5514 1.0883 -179.4485 178.9053 0.0603 1.3284 -177.5167 -177.656 2.9202 -0.0209 -179.4446 -1.5732 179.2426 177.3226 -1.8616 -179.7663 0.9556 1.401 -177.8771 -1.2699 179.2707 178.1761 -1.2833 -179.4891 1.1373 1.094 -178.2795 -178.2294 1.2675 0.9983 -179.5048 -178.9556 0.929 0.5317 -179.5837 -5.9388 176.3859 173.7341 -3.9412 -177.7001 1.7497 2.6309 -177.9194 -175.5015 4.6335 2.2526 -177.6123 -0.0478 -179.6288 179.2173 -0.3637 -0.1415 -179.8204 179.2229 -0.4561 0.3576 179.7394 -179.1132 0.2686 0.4254 -179.9648 -179.4533 0.1565 0.2154 179.5396 -179.2272 0.097 0.8612 -179.8423 -179.2775 0.019 -0.86 179.7536 178.7232 -0.6632 -0.6384 179.749 179.0425 -0.57 -2.0594 178.6483 178.622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.28719999999976 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.460250 0.000000 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0.51960 0.23992 0.51944 0.23953 0.51902 0.23937 0.51833 0.23793 0.48864 0.18248 0.48150 0.16775 0.7595 -3.7229 3.7156 5.3144 -154.6961 -131.4611 -158.9666 -16.6124 10.3436 6.3413 -6.3215 16.9135 -10.5920 -16.6124 10.3436 6.3413 -89.9296 -4.1275 93.6978 -69.1771 -68.1603 53.6887 -26.7646 -3.7561 0.7009 30.1469 -7259.4232 -2739.3423 -1502.3499 -319.3444 298.8852 -36.7580 -12.9134 263.9136 2.7386 -1525.4256 -1484.6063 -881.3739 127.5078 -3.9284 -26.8503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643030 0.000000 1.624994 2.839262 0.000000 3.122511 2.838328 4.665908 0.000000 7.344428 6.727504 8.941513 4.315280 0.000000 1.854177 2.709316 2.884948 3.535300 7.176507 0.000000 4.512450 4.049973 6.084794 1.434456 2.881391 4.630410 0.000000 5.568900 4.993094 7.055622 2.492104 2.492983 5.955082 1.424617 0.000000 5.128986 4.699884 6.745605 2.462768 2.491786 4.719773 1.425257 2.465001 0.000000 6.914921 6.279328 8.445910 3.805289 1.370481 7.090359 2.472319 1.462267 2.815150 0.000000 6.580955 6.051353 8.199798 3.787565 1.370600 6.140047 2.473923 2.817250 1.462164 2.350249 0.000000 2.858045 3.253152 4.163284 1.389597 5.258794 3.491649 2.506244 3.309316 3.490958 4.653666 4.785577 0.000000 1.865799 2.882082 2.855697 2.464607 6.626055 2.872935 3.802679 4.672945 4.654572 6.049940 6.041840 1.429856 0.000000 5.664305 5.095158 6.967222 2.958358 3.775476 6.463327 2.519376 1.439217 3.806071 2.499395 4.252764 3.434489 4.647987 0.000000 4.737954 4.507755 6.304596 2.902208 3.777846 3.845285 2.517173 3.804981 1.440123 4.252429 2.502885 3.759733 4.588452 5.034642 0.000000 8.056120 7.375172 9.519130 4.988627 2.408630 8.407652 3.783339 2.497596 4.254960 1.439816 3.659737 5.708738 7.093711 2.852216 5.691954 0.000000 7.458674 6.971192 9.065272 4.959236 2.409213 6.700093 3.784137 4.256300 2.497165 3.659763 1.439120 5.926768 7.078037 5.691303 2.857292 4.817236 0.000000 4.154650 4.670424 5.266687 2.478996 5.261000 4.681487 3.002709 3.404714 3.962592 4.577015 5.000698 1.431817 2.415769 3.414258 4.440673 5.451478 6.166711 0.000000 2.785004 4.078629 3.057220 3.771138 7.729813 3.752636 5.009861 5.742240 5.866529 7.098074 7.203079 2.508276 1.406613 5.552322 5.781831 8.038349 8.226326 2.836443 0.000000 6.990375 6.373649 8.219949 4.348982 4.223673 7.852259 3.778377 2.457700 4.921272 2.854615 5.048060 4.749724 5.928606 1.391389 6.250324 2.456071 6.446263 4.510574 6.705859 0.000000 5.894175 5.675300 7.395659 4.293458 4.222826 4.706159 3.775274 4.918886 2.454957 5.045495 2.853293 5.108947 5.870849 6.248581 1.392163 6.444705 2.456853 5.690546 7.000752 7.372807 0.000000 8.089762 7.417179 9.424123 5.202601 3.686312 8.733092 4.278821 2.855244 5.105024 2.460364 4.809667 5.748349 7.044873 2.459137 6.530197 1.391055 6.077963 5.424646 7.873271 1.439023 7.459073 0.000000 7.173580 6.814712 8.721943 5.157000 3.686017 6.108658 4.276829 5.103889 2.852548 4.808117 2.458496 6.058428 7.008864 6.528174 2.461683 6.077133 1.391189 6.453924 8.142495 7.459241 1.438877 7.266109 0.000000 4.628787 5.483047 5.373652 3.754525 6.571033 5.248325 4.405535 4.743366 5.304923 5.869215 6.326807 2.470031 2.767407 4.551766 5.635919 6.614043 7.428166 1.404867 2.432422 5.478602 6.821308 6.448387 7.641132 0.000000 4.108562 5.262911 4.456588 4.280240 7.710581 4.891890 5.258499 5.773539 6.146366 7.023503 7.332226 2.891540 2.422316 5.510900 6.241699 7.829472 8.388773 2.467019 1.408012 6.506778 7.433612 7.608834 8.434500 1.418762 0.000000 2.605825 1.922319 4.177949 1.036280 4.873534 3.094752 2.130064 3.181243 2.899509 4.441385 4.247960 2.071557 2.626870 3.578417 3.062440 5.623018 5.305742 3.382095 4.027038 4.940244 4.394186 5.824724 5.363470 4.538170 4.816488 0.000000 4.877504 4.392571 6.058085 2.622015 4.670005 5.914813 2.757663 2.188491 4.172207 3.487762 4.918768 2.859203 3.865500 1.094551 5.191272 3.946638 6.341753 3.022319 4.718442 2.164831 6.510891 3.456564 7.007010 4.041482 4.790495 3.140916 0.000000 3.751920 3.725689 5.275267 2.562192 4.675774 2.752745 2.759924 4.174954 2.194642 4.922257 3.494590 3.223588 3.771097 5.196186 1.096431 6.346269 3.953616 4.118573 4.956566 6.516960 2.167064 7.013335 3.460197 5.197331 5.580553 2.559887 5.120186 0.000000 9.030863 8.329110 10.527148 5.934536 2.591895 9.259611 4.638927 3.474137 4.854251 2.169373 3.958882 6.688873 8.092445 3.946021 6.252019 1.094181 4.866427 6.393711 9.042159 3.463852 6.811681 2.180298 6.218342 7.539519 8.798260 6.553093 5.040362 7.024703 0.000000 8.517637 7.976658 10.130532 5.911404 2.594491 7.793549 4.640835 4.857329 3.474312 3.961155 2.169726 6.877030 8.084779 6.252112 3.951104 4.868463 1.094153 7.008740 9.213894 6.814378 3.464558 6.220502 2.180662 8.258057 9.298617 6.286784 7.020967 5.047388 4.669816 0.000000 5.030915 5.314358 6.261286 2.722478 4.439777 5.414774 2.683484 2.780739 3.588998 3.740505 4.364100 2.180250 3.414335 2.939909 4.339263 4.544539 5.568592 1.093213 3.929557 3.902289 5.511415 4.610215 6.046690 2.170153 3.452908 3.742352 2.906223 4.291837 5.432407 6.304404 0.000000 2.854255 4.310360 2.516711 4.628258 8.727019 3.884840 5.947632 6.731824 6.757592 8.112722 8.140400 3.481360 2.165171 6.508292 6.536246 9.065409 9.114710 3.931320 1.095542 7.656650 7.706333 8.870880 8.930442 3.442565 2.193939 4.697531 5.609995 5.614264 10.080832 10.131827 5.024523 0.000000 7.338711 6.751612 8.412552 5.009279 5.318286 8.404513 4.672778 3.451771 5.907050 3.949776 6.124415 5.239114 6.260026 2.158135 7.182505 3.439058 7.531349 4.966973 6.895801 1.095404 8.361292 2.195247 8.516316 5.738944 6.657978 5.538198 2.496117 7.347322 4.362791 7.909004 4.496685 7.782299 0.000000 6.005375 5.927510 7.386584 4.950153 5.317784 4.551778 4.670754 5.905605 3.450247 6.122611 3.948702 5.643206 6.184942 7.182354 2.158667 7.530647 3.438952 6.300351 7.245430 8.362630 1.095638 8.517315 2.193883 7.316136 7.770950 4.932283 7.343046 2.497366 7.907006 4.362198 6.258124 7.834419 9.321154 0.000000 9.101684 8.412802 10.388001 6.272445 4.567079 9.806687 5.374276 3.950546 6.173769 3.455402 5.779687 6.763663 8.029608 3.441446 7.605402 2.160331 6.976019 6.363340 8.789252 2.195273 8.494195 1.095478 8.219661 7.285340 8.452433 6.879850 4.349960 8.106896 2.524585 7.002097 5.540749 9.777173 2.515048 9.563015 0.000000 8.077577 7.742552 9.585302 6.224819 4.567261 6.870449 5.372395 6.172969 3.947968 5.778747 3.453603 7.097515 7.991348 7.603398 3.443551 6.975866 2.159924 7.477870 9.095042 8.494526 2.195206 8.220022 1.095604 8.618842 9.390112 6.389123 8.100475 4.352605 7.000738 2.524210 7.071378 9.847343 9.562132 2.512840 9.133588 0.000000 5.723456 6.550055 6.430290 4.632001 6.853609 6.272486 5.051473 5.189478 5.899411 6.142227 6.744431 3.451575 3.862905 4.958824 6.330718 6.729999 7.822933 2.156705 3.425465 5.676343 7.438311 6.526662 8.126734 1.095615 2.178466 5.495920 4.597140 6.014593 7.585816 8.561699 2.479091 4.354842 5.893960 7.973572 7.264929 9.075227 0.000000 4.959024 6.209304 5.024461 5.373286 8.705911 5.732188 6.330369 6.788117 7.200176 8.004059 8.354840 3.984815 3.419607 6.451717 7.265978 8.738924 9.387131 3.456418 2.175700 7.347856 8.412903 8.453133 9.414901 2.191401 1.093440 5.891915 5.724840 6.591659 9.693704 10.280211 4.353182 2.539508 7.405922 8.701717 9.234673 10.343155 2.520564 0.000000 2.406675 3.605083 2.965429 4.300682 7.905580 1.034940 5.392490 6.710256 5.447386 7.839957 6.846131 3.985576 3.180753 7.196191 4.502076 9.155068 7.339858 4.988099 3.697727 8.577555 5.244990 9.473288 6.666972 5.311959 4.787288 4.004890 6.620283 3.419045 10.002121 8.431010 5.793061 3.665858 9.104170 4.961458 10.541871 7.362585 6.288257 5.485870 0.000000 2.374439 2.745491 3.248240 4.082153 7.493491 1.035770 5.082793 6.416973 5.045152 7.489180 6.406473 4.301339 3.752180 6.976516 4.076242 8.823708 6.854894 5.573061 4.691271 8.356286 4.775835 9.197356 6.172360 6.229313 5.884425 3.436312 6.460717 3.055216 9.641927 7.936039 6.242118 4.739057 8.926822 4.512360 10.272014 6.858745 7.262569 6.725279 1.719470 0.000000 0.2927745 0.1554472 0.1208024 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= 283 283 283 283 283 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14702 LenP2D= 45961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 283 283 283 283 283 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1443.44161527787 -1443.37194387961 0.069671398256 -1443.85713591229 -0.485192032674 -1443.97024800223 -0.113112089949 -1444.05083196488 -0.080583962643 -1444.09195368552 -0.041121720641 -1444.09853589145 -0.006582205926 -1444.09899965334 -0.000463761891 -1444.09913765669 -0.000138003353 -1444.09914491167 -0.000007254976 -1444.09869537775 0.000449533911 -1444.09869499758 0.000000380179 -1444.09869613506 -0.000001137483 -1444.09869649907 -0.000000364012 -1444.09869656626 -0.000000067188 -1444.09869657966 -0.000000013402 -1444.09869658033 -0.000000000666 -1444.09869658048 -0.000000000153 -1444.09869658053 -0.000000000051 -1444.09869658 19 1.440710523159e+03 -7.954600572527e+03 2.783288867836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98798797e-01 -1.46471487e+00 1.46181543e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003437597 -0.077175580 0.060805650 -0.123051851 0.061831023 -0.092560820 0.153436779 0.066556542 -0.020109471 0.006737006 -0.012669048 -0.004610820 -0.033924003 -0.001084379 0.004298288 0.010275457 -0.048958522 0.000167356 0.019899798 0.003452350 0.017303492 0.030239585 -0.002265846 -0.001640750 0.028811575 0.002941129 -0.004352875 -0.011980766 -0.013088654 0.000578573 -0.012412567 0.013348427 -0.000659051 -0.042865217 0.002002325 -0.013508757 -0.003804227 -0.012628687 0.035103423 0.011758027 0.027399240 -0.001313304 0.009505185 -0.026766905 -0.000410498 -0.025356642 0.036467954 0.001700328 -0.023724825 -0.037134862 0.003419154 -0.003378334 0.002596723 0.022156482 0.010546264 -0.002098903 0.005626102 0.030122573 -0.002114729 -0.002752950 0.030459731 0.002525741 -0.003277866 -0.032763982 -0.007710315 0.003743768 -0.032714546 0.006470252 0.003325630 -0.008776395 0.000348104 0.002142201 0.014335819 0.001070176 0.006178061 0.005297916 0.008217467 -0.012872315 0.004769200 -0.006083710 -0.001132683 0.005294970 0.005129906 0.000192165 -0.003786364 -0.004501031 0.000397012 -0.003928692 0.004383219 0.000127953 -0.006157845 -0.000315426 -0.003405849 0.004230494 0.001608292 -0.006455378 0.003877984 0.005178006 -0.000733970 0.003815070 -0.005430709 -0.000294311 -0.004428515 0.004594732 0.000276573 -0.004170607 -0.004693203 0.000502308 -0.002173021 -0.000095374 0.005775780 0.004789142 0.000333116 0.003008484 -0.005143254 0.001898423 -0.003074812 -0.000223327 0.006462735 -0.003662300 0.153436779 0.027029959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1444.19781372760 -1444.19783815920 -0.000024431601 -1444.19781963910 0.000018520102 -1444.19784072588 -0.000021086780 -1444.19784184837 -0.000001122490 -1444.19784190203 -0.000000053660 -1444.19784190979 -0.000000007762 -1444.19784191077 -0.000000000977 -1444.19784191080 -0.000000000030 -1444.19784191078 0.000000000017 -1444.19784191 10 1.438013952750e+03 -7.849946520237e+03 2.732973838040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.322721 -18.782721 -18.779718 -14.045964 -14.036899 -14.001972 -9.990005 -9.970361 -9.966097 -9.951827 -9.951072 -9.939366 -9.934460 -9.933393 -9.931442 -9.925374 -9.923060 -9.920124 -9.919698 -9.919028 -9.918589 -9.918128 -9.914887 -9.913388 -9.912287 -7.913424 -5.933095 -5.931899 -5.930543 -0.993838 -0.900126 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57.389528 80.077057 80.071543 80.066864 105.855046 105.852513 495.408917 1.438013952750D+03 PT18388.300S Fri Sep 1 09:00:34 2017 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 S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.126985 -0.546891 -0.556111 -0.505702 0.022565 -0.753866 0.165230 0.224076 0.240497 -0.082872 -0.078103 0.533811 -0.454048 -0.356550 -0.371576 -0.320484 -0.320518 -0.337577 -0.197962 -0.266573 -0.267432 -0.232601 -0.235989 -0.224579 -0.252329 0.328563 0.274212 0.235420 0.266715 0.268135 0.268534 0.282366 0.241821 0.236339 0.240486 0.241030 0.241608 0.243740 0.328877 0.350752 0.00000 -14.00197 -9.99000 -9.97036 -9.96610 -9.95183 -9.95107 -9.93937 -9.93446 -9.93339 -9.93144 -9.92537 -9.92306 -9.92012 -9.91970 -9.91903 -9.91859 -9.91813 -9.91489 -9.91339 -9.91229 -7.91342 -5.93310 -5.93190 -5.93054 -0.99384 -0.90013 -0.89018 -0.87051 -0.83255 -0.80320 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0.75934 0.53560 0.91615 0.75238 0.92647 -0.03779 0.23044 0.14717 1.17436 0.81420 0.75007 0.53474 0.92238 0.79963 0.89764 0.05989 0.23011 0.07625 0.46720 0.17957 0.51391 0.21727 0.50948 0.19196 0.51195 0.22148 0.51204 0.22192 0.51237 0.21316 0.50667 0.20571 0.51535 0.25151 0.51572 0.25593 0.51510 0.25056 0.51525 0.25167 0.51468 0.25083 0.51381 0.24312 0.48808 0.18965 0.48579 0.17421 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 S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.910589 -0.544678 -0.515227 -0.500943 -0.023818 -0.708599 0.186581 0.224707 0.263239 -0.104848 -0.096379 0.500046 -0.290344 -0.357308 -0.402755 -0.305719 -0.308401 -0.312974 -0.238933 -0.256919 -0.257264 -0.234182 -0.232348 -0.218305 -0.259263 0.353234 0.268821 0.298554 0.266574 0.266035 0.274470 0.287621 0.233139 0.228350 0.234333 0.233081 0.234486 0.243070 0.322268 0.340009 0.00000 1.27849027e-01 -6.78339676e-01 1.30843649e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3250 -1.7242 3.3257 3.7601 -160.9687 -127.1788 -158.8228 -9.9922 13.1000 10.5639 -11.9786 21.8113 -9.8327 -9.9922 13.1000 10.5639 -167.6219 8.5442 83.3544 -49.4581 -14.8777 90.3307 -38.2469 12.9852 -8.4540 17.0307 -7850.5588 -2981.8553 -1474.2061 39.7485 578.7461 21.0654 -297.3537 335.0921 -344.1227 -1526.3385 -1590.9302 -841.3990 -33.1981 -18.8806 37.1955 0 -1444.1978419 9.601E-9 3.034E-5 -8.9057752,16.216162,-7.3103868,-7.4289917,9.7395141,7.8539968 C01[X(C19H15N3O2S1)] 0.127849 -0.6783397 1.3084365 @ -0.000070524 -0.000064018 -0.000017339 -0.000039575 -0.000023358 -0.000035861 0.000115149 0.000020656 -0.000021122 0.000055936 0.000074273 0.000020766 -0.000014083 0.000026876 0.000003661 0.000081807 0.000071247 -0.000028169 -0.000001068 -0.000024224 0.000001612 -0.000046285 -0.000009795 0.000013514 -0.000048357 -0.000008247 0.000000262 0.000021354 -0.000025109 -0.000004017 0.000055564 -0.000015722 -0.000004011 -0.000005603 -0.000070070 0.000010640 -0.000031504 0.000064719 0.000118610 0.000026845 0.000019383 -0.000010838 0.000023602 0.000033128 -0.000012540 -0.000016166 0.000002820 -0.000002607 -0.000009987 0.000006403 0.000008830 -0.000020669 0.000006121 -0.000056832 0.000012746 0.000009145 -0.000066221 0.000015949 -0.000008582 -0.000010526 -0.000009707 -0.000005185 0.000017585 -0.000021462 -0.000012839 0.000003557 0.000003233 -0.000006218 -0.000008298 0.000040019 0.000008626 0.000012124 -0.000031492 -0.000003328 0.000035747 -0.000019855 -0.000037412 -0.000009841 -0.000019465 0.000006463 0.000000096 0.000023357 -0.000009682 0.000014023 -0.000003963 0.000004132 -0.000002288 0.000003047 -0.000009342 0.000003398 -0.000002847 -0.000001499 0.000008184 0.000002479 0.000003979 0.000016838 -0.000006560 0.000001279 -0.000000074 0.000005107 -0.000001609 -0.000006410 -0.000005419 -0.000002229 -0.000004354 0.000003982 -0.000005438 0.000013360 -0.000006573 0.000001283 -0.000002933 0.000006788 0.000013241 -0.000007232 -0.000053881 -0.000029734 0.000025296 -0.000011916 -0.000000134 -0.000016589 334.28719999999976 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000153758 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28719999999976 0 1 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15861.inp" -scrdir="/scratch/" chk=000153758-Freq.chk nprocshared=8 mem=21GB #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 000153758 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000140 0.000044 0.081404 0.027402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.7608767293 288 672 288 91 91 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 40 40 40 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 0 334.28719999999976 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643030 0.000000 1.624994 2.839262 0.000000 3.122512 2.838329 4.665908 0.000000 7.344428 6.727504 8.941514 4.315279 0.000000 1.854177 2.709316 2.884948 3.535301 7.176507 0.000000 4.512450 4.049973 6.084794 1.434456 2.881391 4.630410 0.000000 5.568900 4.993095 7.055622 2.492104 2.492982 5.955083 1.424617 0.000000 5.128986 4.699885 6.745606 2.462768 2.491786 4.719774 1.425257 2.465000 0.000000 6.914920 6.279329 8.445909 3.805289 1.370481 7.090359 2.472319 1.462267 2.815150 0.000000 6.580954 6.051352 8.199798 3.787564 1.370601 6.140047 2.473923 2.817250 1.462163 2.350249 0.000000 2.858045 3.253153 4.163285 1.389597 5.258794 3.491649 2.506243 3.309316 3.490958 4.653666 4.785576 0.000000 1.865799 2.882082 2.855697 2.464608 6.626055 2.872935 3.802679 4.672945 4.654573 6.049940 6.041840 1.429857 0.000000 5.664305 5.095159 6.967222 2.958358 3.775476 6.463328 2.519376 1.439218 3.806071 2.499395 4.252764 3.434488 4.647987 0.000000 4.737954 4.507755 6.304596 2.902207 3.777847 3.845284 2.517173 3.804982 1.440124 4.252429 2.502885 3.759732 4.588451 5.034642 0.000000 8.056120 7.375173 9.519131 4.988628 2.408630 8.407652 3.783339 2.497596 4.254960 1.439816 3.659738 5.708738 7.093711 2.852216 5.691955 0.000000 7.458674 6.971192 9.065273 4.959236 2.409213 6.700094 3.784138 4.256301 2.497165 3.659763 1.439120 5.926768 7.078037 5.691304 2.857292 4.817236 0.000000 4.154650 4.670424 5.266687 2.478996 5.261001 4.681487 3.002709 3.404714 3.962593 4.577015 5.000698 1.431816 2.415769 3.414258 4.440672 5.451479 6.166712 0.000000 2.785003 4.078629 3.057221 3.771138 7.729813 3.752636 5.009861 5.742240 5.866529 7.098073 7.203078 2.508276 1.406613 5.552322 5.781831 8.038349 8.226326 2.836442 0.000000 6.990375 6.373650 8.219949 4.348982 4.223673 7.852260 3.778377 2.457701 4.921273 2.854615 5.048061 4.749724 5.928606 1.391389 6.250325 2.456072 6.446263 4.510575 6.705859 0.000000 5.894175 5.675300 7.395660 4.293458 4.222826 4.706159 3.775275 4.918886 2.454957 5.045496 2.853292 5.108947 5.870850 6.248581 1.392163 6.444706 2.456853 5.690547 7.000752 7.372807 0.000000 8.089762 7.417179 9.424123 5.202601 3.686311 8.733092 4.278821 2.855244 5.105023 2.460364 4.809667 5.748349 7.044873 2.459137 6.530197 1.391055 6.077963 5.424647 7.873271 1.439023 7.459073 0.000000 7.173580 6.814712 8.721943 5.156999 3.686017 6.108658 4.276829 5.103888 2.852548 4.808117 2.458496 6.058428 7.008864 6.528174 2.461684 6.077134 1.391189 6.453925 8.142494 7.459242 1.438876 7.266109 0.000000 4.628787 5.483047 5.373652 3.754525 6.571033 5.248326 4.405535 4.743367 5.304924 5.869215 6.326807 2.470031 2.767407 4.551766 5.635919 6.614044 7.428166 1.404867 2.432422 5.478602 6.821309 6.448387 7.641132 0.000000 4.108562 5.262910 4.456588 4.280239 7.710581 4.891890 5.258498 5.773539 6.146366 7.023502 7.332226 2.891540 2.422316 5.510899 6.241698 7.829472 8.388773 2.467018 1.408011 6.506778 7.433612 7.608834 8.434500 1.418762 0.000000 2.605825 1.922319 4.177949 1.036280 4.873534 3.094752 2.130064 3.181243 2.899510 4.441385 4.247960 2.071557 2.626870 3.578417 3.062440 5.623018 5.305742 3.382094 4.027037 4.940244 4.394186 5.824723 5.363470 4.538169 4.816487 0.000000 4.877503 4.392571 6.058085 2.622015 4.670005 5.914813 2.757663 2.188492 4.172206 3.487762 4.918767 2.859202 3.865500 1.094551 5.191272 3.946638 6.341754 3.022318 4.718441 2.164832 6.510891 3.456564 7.007009 4.041481 4.790494 3.140916 0.000000 3.751919 3.725689 5.275267 2.562191 4.675774 2.752745 2.759924 4.174955 2.194643 4.922257 3.494590 3.223588 3.771097 5.196186 1.096431 6.346269 3.953617 4.118573 4.956565 6.516960 2.167064 7.013334 3.460198 5.197331 5.580553 2.559887 5.120185 0.000000 9.030864 8.329111 10.527149 5.934536 2.591895 9.259612 4.638927 3.474137 4.854251 2.169373 3.958883 6.688873 8.092445 3.946021 6.252020 1.094181 4.866427 6.393712 9.042159 3.463852 6.811682 2.180297 6.218342 7.539519 8.798261 6.553093 5.040362 7.024703 0.000000 8.517637 7.976658 10.130533 5.911404 2.594492 7.793549 4.640835 4.857329 3.474312 3.961156 2.169727 6.877030 8.084780 6.252113 3.951104 4.868464 1.094153 7.008741 9.213894 6.814378 3.464558 6.220502 2.180662 8.258058 9.298617 6.286785 7.020967 5.047388 4.669817 0.000000 5.030915 5.314359 6.261286 2.722478 4.439777 5.414774 2.683483 2.780739 3.588997 3.740505 4.364099 2.180249 3.414336 2.939908 4.339262 4.544539 5.568592 1.093214 3.929557 3.902289 5.511415 4.610214 6.046690 2.170153 3.452909 3.742352 2.906222 4.291837 5.432407 6.304405 0.000000 2.854255 4.310360 2.516711 4.628259 8.727020 3.884841 5.947632 6.731825 6.757593 8.112723 8.140400 3.481361 2.165171 6.508292 6.536246 9.065410 9.114711 3.931320 1.095543 7.656650 7.706334 8.870880 8.930442 3.442565 2.193939 4.697531 5.609995 5.614264 10.080833 10.131828 5.024523 0.000000 7.338711 6.751613 8.412553 5.009280 5.318286 8.404514 4.672778 3.451772 5.907050 3.949776 6.124416 5.239115 6.260027 2.158135 7.182505 3.439058 7.531349 4.966974 6.895802 1.095404 8.361292 2.195247 8.516316 5.738945 6.657978 5.538198 2.496118 7.347322 4.362791 7.909004 4.496685 7.782300 0.000000 6.005375 5.927510 7.386584 4.950153 5.317784 4.551778 4.670754 5.905606 3.450248 6.122611 3.948702 5.643206 6.184942 7.182354 2.158668 7.530648 3.438952 6.300351 7.245430 8.362630 1.095638 8.517315 2.193883 7.316137 7.770950 4.932283 7.343046 2.497367 7.907007 4.362198 6.258124 7.834419 9.321155 0.000000 9.101684 8.412802 10.388000 6.272444 4.567078 9.806687 5.374276 3.950546 6.173768 3.455401 5.779687 6.763662 8.029608 3.441446 7.605402 2.160330 6.976018 6.363341 8.789252 2.195273 8.494195 1.095478 8.219661 7.285340 8.452433 6.879850 4.349960 8.106895 2.524585 7.002097 5.540748 9.777173 2.515047 9.563015 0.000000 8.077577 7.742552 9.585302 6.224818 4.567261 6.870449 5.372395 6.172969 3.947967 5.778747 3.453602 7.097514 7.991347 7.603398 3.443552 6.975866 2.159924 7.477870 9.095041 8.494526 2.195206 8.220021 1.095604 8.618842 9.390112 6.389123 8.100474 4.352605 7.000738 2.524210 7.071377 9.847343 9.562132 2.512840 9.133587 0.000000 5.723455 6.550055 6.430290 4.632001 6.853609 6.272486 5.051472 5.189479 5.899411 6.142227 6.744431 3.451575 3.862905 4.958823 6.330717 6.729999 7.822933 2.156704 3.425465 5.676343 7.438312 6.526662 8.126734 1.095615 2.178466 5.495920 4.597139 6.014592 7.585816 8.561700 2.479092 4.354842 5.893960 7.973573 7.264929 9.075227 0.000000 4.959024 6.209304 5.024461 5.373286 8.705911 5.732188 6.330369 6.788117 7.200175 8.004058 8.354839 3.984815 3.419607 6.451717 7.265977 8.738924 9.387131 3.456417 2.175700 7.347855 8.412903 8.453132 9.414900 2.191400 1.093440 5.891914 5.724840 6.591659 9.693704 10.280211 4.353182 2.539509 7.405923 8.701717 9.234673 10.343154 2.520564 0.000000 2.406675 3.605083 2.965429 4.300682 7.905580 1.034940 5.392490 6.710257 5.447387 7.839957 6.846131 3.985577 3.180753 7.196192 4.502075 9.155069 7.339859 4.988100 3.697727 8.577555 5.244990 9.473289 6.666972 5.311960 4.787289 4.004890 6.620283 3.419045 10.002122 8.431010 5.793061 3.665858 9.104171 4.961458 10.541871 7.362585 6.288257 5.485871 0.000000 2.374439 2.745491 3.248240 4.082154 7.493491 1.035770 5.082793 6.416974 5.045152 7.489181 6.406472 4.301340 3.752180 6.976516 4.076242 8.823709 6.854894 5.573062 4.691271 8.356287 4.775836 9.197356 6.172360 6.229314 5.884425 3.436312 6.460717 3.055216 9.641928 7.936039 6.242119 4.739057 8.926822 4.512360 10.272014 6.858745 7.262570 6.725279 1.719470 0.000000 C19H15N3O2S 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 0 334.28719999999976 AuxInfo=1/0/N:20,21,22,23,24,25,14,15,16,17,18,19,8,9,10,11,12,13,7,6,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1/rA:40SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4;s7;s7;s5s8;s5s9;s4;s1s12;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17s21;s18;s19s24;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927745 0.1554472 0.1208024 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= 17020 NPrTT= 87305 LenC2= 14702 LenP2D= 45961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 283 283 283 283 283 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1443.52034485064 -1443.01439139902 0.505953451619 -1443.26743348795 -0.253042088931 -1443.04711560244 0.220317885515 -1444.04306971169 -0.995954109252 -1443.99345279568 0.049616916015 -1444.18592158715 -0.192468791469 -1444.19347509407 -0.007553506920 -1444.19699223751 -0.003517143445 -1444.19749866732 -0.000506429805 -1444.19754395419 -0.000045286878 -1444.19754933052 -0.000005376325 -1444.19755274700 -0.000003416481 -1444.19780979713 -0.000257050128 -1444.19780919864 0.000000598483 -1444.19781002598 -0.000000827338 -1444.19781013219 -0.000000106209 -1444.19781027167 -0.000000139483 -1444.19781028062 -0.000000008947 -1444.19781028122 -0.000000000601 -1444.19781028136 -0.000000000138 -1444.19781028140 -0.000000000036 -1444.19781028138 0.000000000016 -1444.19781028 23 1.438014040376e+03 -7.849946411605e+03 2.732973684218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047170. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.10D+03 2.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 4.34D+02 3.30D+00. 120 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.31D+00 1.93D-01. 120 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.46D-03 3.91D-03. 104 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 3.68D-07 4.86D-05. 17 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.79D-11 7.14D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.20D-14 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 604 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.380 -4.380 338.931 -7.316 10.950 168.706 719.401 -3.332 748.749 -11.223 42.401 348.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4131S Fri Sep 1 09:09:20 2017 -88.32272 -18.78272 -18.77972 -14.04596 -14.03691 -14.00197 -9.99000 -9.97036 -9.96610 -9.95182 -9.95107 -9.93937 -9.93445 -9.93340 -9.93145 -9.92538 -9.92306 -9.92013 -9.91970 -9.91903 -9.91859 -9.91813 -9.91489 -9.91338 -9.91229 -7.91342 -5.93309 -5.93190 -5.93054 -0.99384 -0.90013 -0.89018 -0.87051 -0.83255 -0.80320 -0.78674 -0.77025 -0.73735 -0.72323 -0.69638 -0.69128 -0.68629 -0.66347 -0.64510 -0.61073 -0.58410 -0.58126 -0.56859 -0.54384 -0.54278 -0.51373 -0.50730 -0.49465 -0.48904 -0.48337 -0.47437 -0.45973 -0.43715 -0.43618 -0.42601 -0.42577 -0.41789 -0.41164 -0.41127 -0.40061 -0.39346 -0.38858 -0.38343 -0.38131 -0.36474 -0.35246 -0.34675 -0.33875 -0.33384 -0.32378 -0.31976 -0.31490 -0.30084 -0.29380 -0.28781 -0.28213 -0.26764 -0.26360 -0.25821 -0.25510 -0.24404 -0.24144 -0.23534 -0.21172 -0.20419 -0.19502 -0.11318 -0.09997 -0.08392 -0.05853 -0.05102 -0.04232 -0.03127 -0.01857 -0.01339 -0.00120 0.00444 0.04039 0.08062 0.08479 0.09324 0.09925 0.10223 0.10542 0.11023 0.11269 0.12275 0.12650 0.13089 0.13189 0.13632 0.14131 0.14499 0.14922 0.15811 0.15906 0.17801 0.19532 0.19593 0.20437 0.21241 0.21833 0.22398 0.22894 0.23209 0.23708 0.24589 0.24916 0.25574 0.25793 0.26368 0.26501 0.27179 0.27744 0.28347 0.30073 0.30354 0.30876 0.31575 0.32243 0.32325 0.32708 0.33172 0.34378 0.34516 0.34780 0.35091 0.35289 0.35985 0.36359 0.36637 0.36828 0.37123 0.37399 0.37683 0.38058 0.38675 0.39325 0.39638 0.39934 0.40450 0.40748 0.41095 0.41786 0.42053 0.42326 0.43341 0.43930 0.44612 0.45058 0.46219 0.47088 0.47895 0.48830 0.49831 0.50775 0.51213 0.51799 0.53090 0.53827 0.55463 0.55558 0.55788 0.57260 0.58091 0.58667 0.59345 0.60062 0.60455 0.60793 0.61524 0.62058 0.63317 0.63763 0.65423 0.65968 0.67167 0.67724 0.68527 0.69932 0.70632 0.71496 0.73113 0.74277 0.76427 0.77416 0.79538 0.79622 0.80758 0.81089 0.82594 0.85229 0.87295 0.87569 0.89740 0.90932 0.91718 0.92302 0.92718 0.94020 0.94824 0.96537 0.97650 0.97914 0.99062 0.99376 1.00264 1.01384 1.02483 1.05413 1.06866 1.10128 1.12162 1.12995 1.13735 1.14234 1.14820 1.17773 1.20087 1.20926 1.22861 1.23727 1.25212 1.28467 1.30732 1.34152 1.38350 1.43000 1.45860 1.47329 1.49828 1.51215 1.54368 1.59519 5.03471 5.05258 5.11146 7.37290 22.25359 22.31546 22.44399 22.49751 22.53329 22.55765 22.56370 22.56702 22.59488 22.62633 22.64438 22.67164 22.67587 22.68479 22.68899 22.75455 22.75776 22.76738 22.80101 31.36677 31.55745 31.57270 41.41841 41.43668 191.61565 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 S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.910682 -0.544712 -0.515256 -0.500987 -0.023760 -0.708596 0.186621 0.224753 0.263119 -0.104728 -0.096452 0.500082 -0.290386 -0.357504 -0.402702 -0.305747 -0.308429 -0.312926 -0.239015 -0.256946 -0.257243 -0.234192 -0.232302 -0.218233 -0.259306 0.353268 0.268881 0.298582 0.266590 0.266058 0.274441 0.287654 0.233135 0.228353 0.234336 0.233073 0.234451 0.243086 0.322259 0.339996 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 N N N C C C C C C C C C C C C C C C C C C C 0.910682 -0.544712 -0.515256 -0.147719 -0.023760 -0.046340 0.186621 0.224753 0.263119 -0.104728 -0.096452 0.500082 -0.290386 -0.088623 -0.104119 -0.039157 -0.042371 -0.038485 0.048639 -0.023811 -0.028889 0.000144 0.000771 0.016218 -0.016220 0.00000 -7.19413489e-02 2.06785283e-01 1.46307137e+00 3.30379923e+02 -4.38014133e+00 3.38931476e+02 -7.31577634e+00 1.09503341e+01 1.68705877e+02 -1.3487 -0.0020 -0.0010 -0.0005 5.6267 6.7072 14.0139 26.7771 54.1179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9863 26.7682 54.1057 60.5864 87.1964 102.3232 117.2086 125.7610 143.9285 170.0332 199.6745 206.6563 235.2341 243.2031 256.7643 276.6938 303.4041 311.7750 327.5078 343.2425 391.7645 402.3034 411.7481 421.6051 434.7973 438.9750 475.6923 491.9469 503.0495 531.7336 537.5418 568.7123 578.3136 589.1846 604.0954 635.1043 646.1745 667.5188 682.1297 706.2219 730.4324 751.0277 759.8857 774.1980 783.3499 786.2162 802.1427 817.3198 827.8911 854.1442 858.5524 862.0578 879.7176 894.2062 918.5032 923.3857 955.0184 972.0389 982.5316 985.7288 988.5053 997.6368 1008.5093 1014.0270 1017.7052 1035.8555 1053.0949 1075.3901 1110.1357 1130.7137 1151.7390 1160.1047 1172.1607 1180.9380 1224.0398 1242.6750 1251.9061 1284.8412 1292.1480 1323.6479 1359.6053 1367.5753 1368.8690 1392.6947 1426.7073 1431.0844 1442.0255 1457.8086 1471.3579 1483.1755 1518.4781 1524.5606 1537.4339 1548.1578 1550.4414 1580.1744 1610.4680 1619.8741 1633.4047 3123.0975 3133.6046 3136.5881 3139.3217 3146.0873 3146.6041 3153.4816 3162.0639 3168.9159 3170.8686 3172.7951 3178.6981 3276.4286 3347.0755 3510.7215 5.7889 6.4975 5.7214 6.4108 5.0788 3.9918 4.4854 5.3881 3.2008 5.0670 9.3533 2.2356 4.7367 4.8973 7.2119 3.5173 4.4459 4.1252 4.1772 6.1438 6.6241 4.9465 5.2415 7.3714 4.4825 4.5481 3.0086 4.7382 3.2517 5.3128 3.5255 6.4391 5.4319 4.1329 5.8435 6.2309 6.0571 4.2442 1.5967 4.3629 3.0010 3.2979 1.2633 1.6594 2.0238 2.5690 3.5273 1.5135 3.9465 1.4975 6.1063 4.5017 1.6448 1.6977 6.6352 6.8135 1.3352 1.3519 4.3122 1.4212 1.4174 1.3271 1.3193 2.2245 2.0644 1.9183 1.3561 4.3340 1.9851 1.5978 1.3347 1.1728 1.0761 1.1779 1.4580 1.6901 2.6614 1.7018 5.0247 2.2587 2.5145 2.2015 3.7557 2.7958 6.4301 2.9314 2.8320 3.3036 2.8066 3.0278 2.5147 6.6246 1.1006 6.7984 7.5601 2.5424 5.9585 5.6756 6.3789 1.0881 1.0856 1.0899 1.0867 1.0903 1.0893 1.0951 1.0958 1.0932 1.0990 1.1000 1.0996 1.0791 1.0418 1.0991 0.0007 0.0027 0.0099 0.0139 0.0228 0.0246 0.0363 0.0502 0.0391 0.0863 0.2197 0.0563 0.1544 0.1707 0.2801 0.1587 0.2411 0.2363 0.2640 0.4265 0.5990 0.4717 0.5236 0.7720 0.4993 0.5164 0.4011 0.6756 0.4848 0.8850 0.6002 1.2270 1.0704 0.8453 1.2564 1.4808 1.4901 1.1142 0.4377 1.2821 0.9434 1.0960 0.4298 0.5860 0.7317 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