Gaussian 09 GINC-KIMIK2024 CBGUSER 000250314 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.24049999999977 0 1 AuxInfo=1/0/N:17,22,20,21,18,19,13,14,15,16,10,11,12,7,9,8,6,3,4,5,2,1/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1,20.1/rA:37SOO1O1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s6;s2s7;s3s7;s8;s9;s2s11;s10;s10;s11;s12;s1;s15;s16s18;s13;s14;s20s21;s7;s8;s6;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4353.inp" -scrdir="/scratch/" chk=000250314.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250314 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 1 1 2 2 3 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 4 5 6 17 8 12 9 7 25 8 9 23 10 24 11 13 14 12 15 16 20 26 21 27 18 28 19 29 30 31 32 19 33 34 22 35 22 36 37 1.4528 1.4431 1.73 1.732 1.4742 1.368 1.2128 1.473 1.0289 1.5409 1.5525 1.1325 1.5099 1.119 1.4655 1.4021 1.4033 1.4068 1.4109 1.4103 1.3976 1.0968 1.397 1.0919 1.3889 1.0944 1.3886 1.0876 1.1006 1.1126 1.1007 1.4087 1.088 1.0921 1.3984 1.0902 1.3984 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 1 1 7 6 6 6 8 8 9 2 2 2 7 7 10 3 3 7 8 8 13 9 9 12 2 2 11 10 10 20 10 10 21 11 11 18 12 12 19 1 1 1 30 30 31 15 15 19 16 16 18 13 13 22 14 14 22 20 20 21 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 17 6 17 17 12 7 25 25 8 9 23 9 23 23 7 10 24 10 24 24 7 11 11 13 14 14 12 15 15 11 16 16 20 26 26 21 27 27 18 28 28 19 29 29 30 31 32 31 32 32 19 33 33 18 34 34 22 35 35 22 36 36 21 37 37 120.1916 106.3283 109.1822 105.4458 111.0265 103.1139 116.9523 117.41 119.6789 113.1581 114.8237 103.8004 111.1288 111.3685 107.3639 108.2156 111.4937 104.2881 104.9974 115.4425 109.8087 110.206 119.3524 124.99 115.5968 120.5861 119.572 119.7976 120.7145 120.98 118.204 123.3629 114.7088 121.9217 119.8338 121.2701 118.887 120.076 119.873 120.0497 120.486 118.4415 121.0711 118.2878 119.633 122.0791 113.6933 113.3139 113.341 104.9586 106.0379 104.6446 120.1604 120.2666 119.572 120.9116 119.6996 119.3881 120.3562 119.484 120.1582 120.1103 119.8343 120.0553 119.8252 120.0669 120.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 17 17 4 4 4 5 5 5 6 6 6 12 12 12 8 8 1 1 1 25 25 25 6 6 6 9 9 9 23 23 23 6 6 8 8 23 23 2 2 7 7 24 24 3 3 7 7 8 8 14 14 8 8 13 13 9 9 15 15 9 9 12 12 2 2 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 15 15 33 33 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 8 8 8 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 7 25 7 25 7 25 30 31 32 30 31 32 30 31 32 7 10 24 11 16 8 9 23 8 9 23 2 10 24 2 10 24 2 10 24 3 11 3 11 3 11 13 14 13 14 13 14 12 15 12 15 20 26 20 26 21 27 21 27 2 16 2 16 18 28 18 28 19 29 19 29 22 35 22 35 22 36 22 36 19 33 19 33 18 34 18 34 16 34 16 34 21 37 21 37 20 37 20 37 -29.891 113.7609 -158.5446 -14.8927 84.931 -131.4172 -161.7428 78.5176 -40.5475 -26.9806 -146.7203 94.2147 85.5089 -34.2308 -153.2958 46.1596 171.3811 -72.6923 -18.2984 162.6242 128.6914 -109.5047 6.5996 -17.2482 104.5556 -139.3401 66.6676 -52.0878 -177.3913 -50.9268 -169.6823 65.0142 -169.2236 72.0209 -53.2826 83.31 -93.995 -152.6116 30.0834 -34.8279 147.8671 -160.9871 21.436 -38.3128 144.1103 86.7856 -90.7912 -179.8871 -3.6162 -2.7544 173.5164 -177.7058 3.4027 -0.1344 -179.0259 177.9152 -2.4943 0.319 179.9096 -4.5617 174.4509 179.0661 -1.9213 -175.3309 4.2429 1.0312 -179.395 -179.625 0.2444 1.2828 -178.8478 -0.0258 -179.5651 178.8922 -0.6472 -0.3437 179.6575 -179.9335 0.0677 0.4485 -179.9224 -179.114 0.5151 0.2597 179.9298 -179.6064 0.0638 -1.1175 179.2113 179.2508 -0.4204 0.0022 -179.8147 179.5385 -0.2784 0.1827 179.9996 -179.8185 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12241 LenP2D= 38829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.33D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00265 0.00575 0.00835 0.01074 0.01459 0.01578 0.01735 0.01761 0.01982 0.02034 0.02051 0.02067 0.02090 0.02097 0.02104 0.02107 0.02113 0.02114 0.02120 0.02121 0.02130 0.02166 0.02270 0.02641 0.03200 0.04454 0.04696 0.04789 0.05783 0.06891 0.07007 0.07101 0.08557 0.08958 0.09696 0.10935 0.12862 0.13888 0.14881 0.15757 0.15949 0.15978 0.15999 0.15999 0.16000 0.16000 0.16006 0.16010 0.16061 0.16095 0.16546 0.17901 0.19127 0.21416 0.21721 0.21999 0.22007 0.22137 0.22626 0.23589 0.24308 0.24479 0.24744 0.24969 0.25599 0.26657 0.27543 0.28333 0.30831 0.31802 0.32320 0.32382 0.33497 0.33592 0.33659 0.34306 0.34356 0.34399 0.34590 0.34789 0.34881 0.34952 0.34998 0.35086 0.35111 0.36701 0.38959 0.39743 0.41105 0.41739 0.42001 0.42746 0.43372 0.44790 0.45372 0.45814 0.46042 0.46325 0.46916 0.49100 0.50945 0.60527 0.95942 0.96979 RFO step: Lambda=-4.15907969D-08. 1 2 0.00087112 0.00000042 0.00000030 0.00000007 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 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 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 3.09473 3.06784 3.57457 3.58255 2.82646 2.64043 2.39646 2.81238 1.96402 2.91705 2.92521 2.10178 2.88258 2.10399 2.78683 2.68200 2.67936 2.69773 2.69047 2.67193 2.66943 2.07204 2.66844 2.06580 2.65070 2.06953 2.65951 2.06717 2.07462 2.08046 2.07646 2.68867 2.06804 2.07025 2.67009 2.06957 2.67154 2.07056 2.07034 2.11570 1.90179 1.87642 1.85201 1.93940 1.74144 2.01368 1.96340 1.82693 1.98268 1.99232 1.84791 1.91100 1.94534 1.88806 1.87587 1.93402 1.87304 1.84757 2.02681 1.85462 1.92015 2.08746 2.15862 2.03403 2.10460 2.09546 2.08184 2.09905 2.10612 2.07474 2.13870 2.03853 2.10566 2.09691 2.11583 2.07034 2.10006 2.08223 2.10084 2.10702 2.05283 2.12320 2.08290 2.07766 2.12257 1.84376 1.83856 1.84539 1.96456 1.97464 1.98127 2.08616 2.10198 2.09500 2.10947 2.08234 2.09135 2.10211 2.08211 2.09892 2.09964 2.08783 2.09571 2.08581 2.09824 2.09912 -0.30419 1.85661 -2.60888 -0.44808 1.65863 -2.46375 3.13040 1.04757 -1.05514 -0.80023 -2.88306 1.29741 1.14790 -0.93492 -3.03764 0.88455 3.11391 -1.11902 -0.38175 2.78579 2.25929 -1.87744 0.14000 0.18769 2.33414 -1.93160 1.17413 -0.96843 -3.10990 -0.91844 -3.06100 1.08071 -2.97714 1.16349 -0.97799 1.36785 -1.69257 -2.73940 0.48336 -0.67338 2.54938 -2.78133 0.41507 -0.60714 2.58927 1.49958 -1.58720 -3.03805 0.01562 0.01872 3.07239 -3.08474 0.07282 0.00247 -3.12316 3.08694 -0.06589 -0.00055 3.12980 -0.08876 3.02592 3.13918 -0.02932 -3.04359 0.08038 0.01129 3.13526 3.14028 -0.01248 0.02411 -3.12865 -0.00050 -3.13171 3.12554 -0.00567 -0.00335 3.13795 -3.13358 0.00773 0.01153 -3.14028 -3.11172 0.01965 -0.00075 3.13312 -3.13088 0.00299 -0.01704 3.13231 3.13473 0.00090 -0.00339 -3.13865 3.12773 -0.00753 0.00531 3.14056 -3.13600 -0.00074 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00006 0.00006 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00023 -0.00012 -0.00004 0.00010 -0.00002 0.00036 0.00004 -0.00002 -0.00010 -0.00001 -0.00004 0.00002 0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00013 -0.00002 0.00000 0.00008 0.00006 -0.00009 -0.00002 0.00007 -0.00019 -0.00011 0.00005 -0.00010 0.00011 0.00007 -0.00002 0.00003 -0.00012 0.00006 -0.00005 0.00009 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 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-0.00016 -0.00062 -0.00014 -0.00060 -0.00015 -0.00061 0.00051 0.00047 0.00049 0.00048 0.00045 0.00047 0.00044 0.00041 0.00043 -0.00020 -0.00019 -0.00020 0.00007 0.00000 0.00007 0.00006 0.00013 0.00050 0.00049 0.00056 0.00014 0.00003 0.00014 0.00021 0.00010 0.00021 0.00007 -0.00003 0.00007 -0.00023 -0.00006 -0.00026 -0.00008 -0.00020 -0.00003 -0.00051 -0.00058 -0.00041 -0.00049 -0.00051 -0.00058 0.00014 0.00015 -0.00005 -0.00003 0.00003 -0.00001 0.00010 0.00007 -0.00005 0.00005 -0.00012 -0.00002 0.00005 0.00012 0.00003 0.00010 -0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00001 -0.00010 -0.00005 -0.00002 -0.00009 0.00002 -0.00005 0.00005 0.00004 -0.00005 -0.00006 -0.00007 -0.00004 -0.00006 -0.00002 0.00001 0.00005 -0.00004 0.00000 0.00008 0.00004 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00004 0.00003 0.00001 0.00004 0.00002 0.00004 -0.00003 -0.00008 -0.00019 -0.00008 0.00011 0.00003 0.00038 0.00007 0.00003 -0.00018 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00022 0.00018 -0.00003 -0.00005 0.00010 0.00008 -0.00003 -0.00019 -0.00005 -0.00042 -0.00011 -0.00003 -0.00014 0.00015 0.00005 0.00009 0.00008 -0.00003 0.00004 -0.00012 0.00008 -0.00003 -0.00001 -0.00007 0.00008 -0.00010 0.00009 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00011 0.00008 -0.00001 0.00001 -0.00006 -0.00010 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00030 -0.00096 -0.00012 -0.00078 -0.00024 -0.00090 0.00134 0.00124 0.00132 0.00110 0.00100 0.00108 0.00112 0.00102 0.00110 0.00000 -0.00012 -0.00015 -0.00037 -0.00031 0.00011 0.00020 0.00022 0.00060 0.00070 0.00072 0.00041 0.00048 0.00054 0.00042 0.00049 0.00055 0.00020 0.00027 0.00033 -0.00052 -0.00048 -0.00059 -0.00055 -0.00039 -0.00035 -0.00101 -0.00115 -0.00102 -0.00116 -0.00103 -0.00117 0.00028 0.00037 0.00024 0.00033 0.00001 0.00021 0.00015 0.00035 -0.00002 0.00010 -0.00016 -0.00003 0.00025 0.00018 0.00016 0.00010 -0.00011 -0.00012 -0.00003 -0.00003 -0.00014 -0.00011 -0.00008 -0.00005 -0.00003 -0.00002 -0.00023 -0.00022 0.00005 0.00003 -0.00008 -0.00010 -0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00007 0.00004 0.00004 0.00001 -0.00008 -0.00002 -0.00008 -0.00003 0.00007 0.00001 0.00009 0.00003 3.09477 3.06782 3.57449 3.58235 2.82638 2.64054 2.39649 2.81275 1.96409 2.91707 2.92503 2.10181 2.88261 2.10400 2.78684 2.68202 2.67933 2.69770 2.69043 2.67187 2.66940 2.07202 2.66845 2.06579 2.65071 2.06953 2.65953 2.06716 2.07462 2.08047 2.07645 2.68863 2.06803 2.07025 2.67010 2.06956 2.67150 2.07055 2.07033 2.11548 1.90198 1.87639 1.85196 1.93950 1.74152 2.01365 1.96322 1.82688 1.98226 1.99221 1.84788 1.91086 1.94549 1.88812 1.87596 1.93409 1.87301 1.84761 2.02669 1.85469 1.92011 2.08745 2.15855 2.03410 2.10450 2.09555 2.08186 2.09905 2.10612 2.07475 2.13867 2.03853 2.10568 2.09689 2.11581 2.07037 2.10004 2.08221 2.10088 2.10701 2.05283 2.12321 2.08288 2.07770 2.12255 1.84387 1.83864 1.84538 1.96457 1.97458 1.98117 2.08617 2.10197 2.09500 2.10947 2.08232 2.09137 2.10211 2.08212 2.09892 2.09964 2.08783 2.09571 2.08581 2.09824 2.09912 -0.30449 1.85565 -2.60899 -0.44885 1.65839 -2.46465 3.13174 1.04881 -1.05381 -0.79914 -2.88206 1.29849 1.14902 -0.93391 -3.03654 0.88455 3.11379 -1.11918 -0.38212 2.78548 2.25940 -1.87724 0.14023 0.18829 2.33483 -1.93089 1.17454 -0.96794 -3.10936 -0.91802 -3.06051 1.08126 -2.97695 1.16375 -0.97766 1.36733 -1.69306 -2.73999 0.48281 -0.67377 2.54903 -2.78235 0.41392 -0.60816 2.58811 1.49854 -1.58837 -3.03777 0.01599 0.01897 3.07272 -3.08473 0.07303 0.00261 -3.12281 3.08692 -0.06579 -0.00071 3.12977 -0.08851 3.02610 3.13935 -0.02923 -3.04371 0.08027 0.01126 3.13523 3.14014 -0.01259 0.02403 -3.12870 -0.00053 -3.13174 3.12531 -0.00589 -0.00330 3.13798 -3.13366 0.00763 0.01148 -3.14030 -3.11177 0.01963 -0.00075 3.13314 -3.13092 0.00298 -0.01697 3.13236 3.13476 0.00091 -0.00346 -3.13867 3.12764 -0.00756 0.00537 3.14058 -3.13591 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.003358 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.197369e-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 1 1 1 1 2 2 3 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 4 5 6 17 8 12 9 7 25 8 9 23 10 24 11 13 14 12 15 16 20 26 21 27 18 28 19 29 30 31 32 19 33 34 22 35 22 36 37 1.6377 1.6234 1.8916 1.8958 1.4957 1.3973 1.2682 1.4882 1.0393 1.5436 1.548 1.1122 1.5254 1.1134 1.4747 1.4193 1.4179 1.4276 1.4237 1.4139 1.4126 1.0965 1.4121 1.0932 1.4027 1.0951 1.4074 1.0939 1.0978 1.1009 1.0988 1.4228 1.0944 1.0955 1.413 1.0952 1.4137 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 1 1 7 6 6 6 8 8 9 2 2 2 7 7 10 3 3 7 8 8 13 9 9 12 2 2 11 10 10 20 10 10 21 11 11 18 12 12 19 1 1 1 30 30 31 15 15 19 16 16 18 13 13 22 14 14 22 20 20 21 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 17 6 17 17 12 7 25 25 8 9 23 9 23 23 7 10 24 10 24 24 7 11 11 13 14 14 12 15 15 11 16 16 20 26 26 21 27 27 18 28 28 19 29 29 30 31 32 31 32 32 19 33 33 18 34 34 22 35 35 22 36 36 21 37 37 121.2206 108.9648 107.5111 106.1123 111.1194 99.7771 115.3755 112.4947 104.6751 113.5993 114.1515 105.8773 109.492 111.4598 108.1781 107.4797 110.811 107.3175 105.8579 116.1275 106.2617 110.0163 119.6027 123.6796 116.5412 120.5847 120.0609 119.2808 120.2665 120.6717 118.8739 122.5385 116.7992 120.6454 120.1438 121.2281 118.6219 120.3244 119.303 120.3695 120.7235 117.6184 121.6502 119.3412 119.041 121.6146 105.6397 105.3415 105.7333 112.5612 113.1386 113.5185 119.5284 120.4343 120.0347 120.8638 119.3094 119.8253 120.4418 119.296 120.2594 120.3005 119.6239 120.0756 119.5079 120.2204 120.2707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 17 17 4 4 4 5 5 5 6 6 6 12 12 12 8 8 1 1 1 25 25 25 6 6 6 9 9 9 23 23 23 6 6 8 8 23 23 2 2 7 7 24 24 3 3 7 7 8 8 14 14 8 8 13 13 9 9 15 15 9 9 12 12 2 2 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 15 15 33 33 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 8 8 8 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 7 25 7 25 7 25 30 31 32 30 31 32 30 31 32 7 10 24 11 16 8 9 23 8 9 23 2 10 24 2 10 24 2 10 24 3 11 3 11 3 11 13 14 13 14 13 14 12 15 12 15 20 26 20 26 21 27 21 27 2 16 2 16 18 28 18 28 19 29 19 29 22 35 22 35 22 36 22 36 19 33 19 33 18 34 18 34 16 34 16 34 21 37 21 37 20 37 20 -17.429 106.3758 -149.4776 -25.6729 95.0327 -141.1626 179.3587 60.0216 -60.4549 -45.8501 -165.1872 74.3363 65.7698 -53.5672 -174.0438 50.6808 178.414 -64.1153 -21.8726 159.6138 129.4479 -107.5694 8.0216 10.7536 133.7363 -110.6728 67.2727 -55.4867 -178.1843 -52.623 -175.3824 61.9199 -170.5777 66.6628 -56.0348 78.372 -96.9773 -156.9562 27.6945 -38.5819 146.0688 -159.3587 23.7818 -34.7863 148.3542 85.9194 -90.9401 -174.0676 0.8949 1.0726 176.0352 -176.7424 4.1724 0.1414 -178.9438 176.8688 -3.7755 -0.0316 179.3241 -5.0856 173.3723 179.862 -1.6801 -174.3849 4.6057 0.6468 179.6374 179.9248 -0.7149 1.3812 -179.2585 -0.0286 -179.4339 179.0802 -0.3251 -0.1921 179.7914 -179.5409 0.4426 0.6607 -179.9248 -178.2886 1.1258 -0.043 179.5144 -179.3863 0.1711 -0.9765 179.4684 179.6067 0.0516 -0.194 -179.8313 179.2056 -0.4316 0.304 179.9411 -179.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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30.2301 87.1419 23.0821 22.8691 53.4832 14.6186 -13.4205 -4762.0171 -3031.9356 -663.3273 -167.5782 8.1788 -59.0631 -79.4808 -85.2761 -214.2465 -1516.1570 -1064.5924 -712.8621 31.7960 6.2170 -13.8616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:17,22,20,21,18,19,13,14,15,16,10,11,12,7,9,8,6,3,4,5,2,1/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1,20.1/rA:37SOO1O1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s6;s2s7;s3s7;s8;s9;s2s11;s10;s10;s11;s12;s1;s15;s16s18;s13;s14;s20s21;s7;s8;s6;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894843 0.000000 3.774767 4.192688 0.000000 1.637660 5.344238 4.000532 0.000000 1.623433 5.636326 5.264561 2.841405 0.000000 1.891583 3.087941 3.048446 2.876368 2.813907 0.000000 2.819059 2.502099 2.437989 3.030674 4.061394 1.488245 0.000000 4.031383 1.495699 3.701058 4.111639 4.968650 2.545106 1.543634 0.000000 3.713174 2.925998 1.268153 4.038419 5.068895 2.423126 1.547954 2.554866 0.000000 4.213871 2.433563 5.004251 4.182387 4.769482 3.096580 2.604512 1.525397 3.952472 0.000000 4.946548 2.477105 2.420176 5.420661 6.107846 3.328949 2.571205 2.851337 1.474729 4.335212 0.000000 5.377375 1.397255 3.690239 5.909510 6.289070 3.540729 2.890043 2.445540 2.516948 3.726261 1.427577 0.000000 3.783096 3.748047 5.355828 3.390779 4.254793 3.343496 3.033356 2.558164 4.546685 1.419255 5.287129 4.942285 0.000000 5.404501 2.743143 6.197810 5.518699 5.685014 4.175650 3.849908 2.550279 5.043577 1.417854 5.094049 4.128741 2.448058 0.000000 6.022798 3.754529 2.909237 6.538387 7.207308 4.537504 3.894666 4.258782 2.518722 5.749689 1.423736 2.455182 6.699241 6.446883 0.000000 6.686339 2.394362 4.878592 7.307232 7.474862 4.816976 4.298261 3.711599 3.813325 4.809930 2.468783 1.413923 6.133267 4.870124 2.836177 0.000000 1.895801 5.823245 3.325425 2.853826 2.906453 2.896566 3.684621 5.166895 3.818013 5.759780 5.048673 5.867331 5.525942 6.970948 5.739079 7.092162 0.000000 7.213697 4.226258 4.306664 7.817786 8.264474 5.589995 5.022115 5.085646 3.804544 6.500174 2.456650 2.830097 7.614945 6.943424 1.402688 2.461578 6.984632 0.000000 7.490590 3.686832 5.114634 8.143478 8.371321 5.694731 5.175409 4.857754 4.302209 6.097473 2.831363 2.435149 7.364205 6.258417 2.441116 1.407352 7.571917 1.422783 0.000000 4.722179 4.864248 6.746773 4.297006 4.802237 4.533147 4.423217 3.854537 5.947907 2.454238 6.638361 6.160554 1.412603 2.822127 8.058554 7.243443 6.575513 8.909555 8.543811 0.000000 6.095195 4.142087 7.431070 6.113512 6.101669 5.175483 5.017218 3.850026 6.334887 2.454789 6.486011 5.531029 2.825013 1.412075 7.850436 6.213205 7.825495 8.344231 7.613774 2.441875 0.000000 5.811352 5.028947 7.672899 5.607299 5.715928 5.330957 5.255043 4.365426 6.722342 2.841220 7.156887 6.413037 2.452431 2.450906 8.569030 7.284596 7.658941 9.237180 8.659513 1.412952 1.413718 0.000000 2.682726 3.442739 2.608609 2.289551 4.094556 2.134603 1.112216 2.165884 2.160427 2.900225 3.412505 3.872290 2.856422 4.291646 4.629543 5.284090 3.617643 5.851915 6.115954 4.223863 5.298886 5.277823 0.000000 4.785458 2.094475 3.808949 4.563136 5.884684 3.458450 2.141254 1.113384 2.762794 2.174651 2.969436 2.704473 3.052044 3.080528 4.243016 3.874833 5.790891 5.058158 4.902244 4.308152 4.329489 4.830549 2.418171 0.000000 2.377890 2.941413 4.031048 3.392353 2.721212 1.039315 2.129201 2.585721 3.240870 2.700831 3.868661 3.697559 3.025849 3.542189 5.138494 4.849743 3.682681 6.022981 5.889906 4.028821 4.428160 4.638907 2.808741 3.655153 0.000000 3.117297 4.164325 4.786730 2.393205 3.854408 3.079787 2.727134 2.790429 4.200235 2.197755 5.202621 5.158456 1.096474 3.451945 6.561279 6.470890 4.789247 7.629147 7.582693 2.163705 3.921098 3.434713 2.200154 3.187915 3.070354 0.000000 6.005866 2.349672 6.313377 6.269986 6.330653 4.519946 4.148591 2.742648 5.079487 2.173138 4.811417 3.630736 3.436281 1.093174 6.059133 4.100931 7.404224 6.351878 5.503384 3.915258 2.179413 3.442909 4.782863 3.201280 3.914699 4.355940 0.000000 6.069127 4.632135 2.579297 6.515408 7.358285 4.849992 4.232690 4.887252 2.701683 6.392622 2.161481 3.434954 7.180722 7.241740 1.095147 3.930770 5.485411 2.186096 3.447271 8.576454 8.627326 9.225282 4.786897 4.824795 5.606322 6.882478 6.961284 0.000000 7.214759 2.591321 5.823731 7.845772 7.839695 5.325442 4.889260 4.031444 4.680376 4.839743 3.451805 2.167354 6.235363 4.578285 3.929953 1.093897 7.818138 3.461553 2.188896 7.188905 5.814424 7.017477 5.877535 4.245348 5.152588 6.743382 3.648074 5.024361 0.000000 2.433413 5.891263 3.751204 3.750390 2.981748 3.047964 4.095833 5.493286 4.121070 6.098801 5.122549 5.860172 6.024496 7.176394 5.718257 6.954931 1.097842 6.837814 7.378742 7.043356 8.047397 7.995133 4.295830 6.232376 3.690526 5.436988 7.507983 5.523368 7.653084 0.000000 2.431157 5.497593 2.348227 3.015094 3.770078 2.922834 3.291365 4.832668 3.080301 5.669159 4.356208 5.361740 5.568778 6.935915 4.937174 6.595189 1.100935 6.250114 6.965672 6.762688 7.923256 7.854546 3.194874 5.292463 3.886940 4.803122 7.293168 4.574899 7.417593 1.828869 0.000000 2.435401 6.829066 4.163960 3.024243 3.204415 3.852335 4.581711 6.054597 4.780387 6.528983 6.075666 6.923233 6.095108 7.774613 6.733899 8.171727 1.098815 8.009341 8.644389 7.030863 8.523861 8.200615 4.314550 6.627979 4.572043 5.257466 8.297886 6.392293 8.896152 1.833227 1.839816 0.000000 8.086823 5.320299 4.983546 8.698586 9.156738 6.546548 6.008152 6.153586 4.687893 7.584930 3.450221 3.924398 8.677564 8.033742 2.172628 3.448997 7.667192 1.094360 2.186459 9.986457 9.433649 10.330312 6.786431 6.078857 7.026965 8.647560 7.423603 2.531788 4.363928 7.483557 6.891183 8.654230 0.000000 8.522813 4.558415 6.189957 9.214241 9.329414 6.706733 6.236236 5.821263 5.397244 6.971088 3.926891 3.426010 8.288662 6.970305 3.432628 2.165717 8.598777 2.185169 1.095531 9.407027 8.271894 9.406628 7.188564 5.850698 6.827206 8.577552 6.111623 4.356231 2.517179 8.344860 8.015061 9.676665 2.515409 0.000000 4.875610 5.844268 7.240417 4.241669 4.859803 5.092203 5.060039 4.726286 6.588523 3.441639 7.435036 7.090422 2.169987 3.917224 8.841387 8.236316 6.727755 9.779455 9.503366 1.095169 3.437691 2.180681 4.671357 5.131760 4.674238 2.473752 5.010313 9.267410 8.236253 7.277471 6.994540 7.017941 10.841070 10.400548 0.000000 7.090508 4.755177 8.351818 7.190004 6.993976 6.090319 5.968795 4.722195 7.205596 3.444258 7.195329 6.100575 3.920688 2.173492 8.505249 6.573176 8.797364 8.851039 7.976410 3.436853 1.095691 2.179833 6.330526 5.164499 5.283832 5.016761 2.506389 9.354762 6.005239 8.946283 8.907494 9.522656 9.924352 8.515284 4.347025 0.000000 6.651538 6.088617 8.730694 6.412662 6.386566 6.323024 6.321107 5.460906 7.803834 3.936792 8.248386 7.479588 3.445024 3.444239 9.659496 8.301843 8.530986 10.307639 9.689186 2.180600 2.181828 1.095575 6.297820 5.901450 5.595047 4.335167 4.349642 10.318658 7.969779 8.860913 8.796938 9.001864 11.401482 10.401027 2.516269 2.515079 0.000000 0.3264249 0.2198348 0.1442910 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= 250 250 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12129 LenP2D= 38242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.61D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 250 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1370.22202666077 -1370.16191390140 0.060112759369 -1370.62986470280 -0.467950801406 -1370.65997440220 -0.030109699399 -1370.83658016700 -0.176605764793 -1370.84431851312 -0.007738346126 -1370.84638249415 -0.002063981023 -1370.84669459526 -0.000312101115 -1370.84670610960 -0.000011514343 -1370.84670846982 -0.000002360214 -1370.84675686470 -0.000048394878 -1370.84675705237 -0.000000187673 -1370.84675708194 -0.000000029567 -1370.84675728496 -0.000000203021 -1370.84675730006 -0.000000015108 -1370.84675730054 -0.000000000475 -1370.84675730056 -0.000000000018 -1370.84675730060 -0.000000000044 -1370.84675730 18 1.367257321372e+03 -7.206054251612e+03 2.472772480300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42312321e+00 7.51515344e-01 9.91936501e-02 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.115717734 0.008331583 -0.003622510 -0.008289388 0.001682701 0.005515616 0.024109288 -0.068677770 -0.036419055 -0.094028833 0.034916423 -0.149418592 -0.088418917 -0.033423697 0.164705027 0.027688555 0.039130485 0.000758112 0.004792784 -0.000870148 -0.014556409 -0.003507246 0.003438425 -0.001181340 -0.027673734 0.063253312 0.022194833 0.003191459 -0.001704841 -0.004955006 0.003413239 -0.003844031 -0.000639564 0.005876494 0.009812754 0.006677632 0.000060625 -0.009177260 -0.008990120 0.007009385 0.006890486 0.004633453 0.003605811 -0.008530015 -0.005207935 -0.003470493 -0.000917657 -0.000603972 0.059487452 -0.060674915 -0.022896238 0.010841963 -0.002801542 -0.000094613 0.010054012 0.006137955 0.006642233 -0.008509525 -0.004644674 -0.004177389 -0.001364616 0.006930556 0.005188077 -0.010274950 0.003417626 0.002284837 0.006105932 0.001358482 0.014019015 -0.000856214 -0.007206002 0.000681318 -0.006118684 -0.010160412 0.003398386 -0.000184398 0.001690872 0.001806915 -0.000049938 -0.000439754 -0.000136018 -0.000797384 -0.000893846 -0.000236770 -0.002158472 0.003041250 0.001084870 -0.005602228 0.007238776 0.006418687 -0.008154154 0.008162016 0.002023407 -0.010676546 0.004495412 0.000988000 0.004365522 -0.001228086 0.000093158 0.001430387 0.001673251 0.001247202 -0.002729697 -0.001735144 -0.001103131 -0.000437930 0.003815853 0.002742478 -0.004447296 0.001511574 0.001135406 0.164705027 0.030964353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1370.93090117496 -1370.93092536464 -0.000024189683 -1370.93092493824 0.000000426399 -1370.93092545138 -0.000000513134 -1370.93092553323 -0.000000081852 -1370.93092555556 -0.000000022329 -1370.93092555686 -0.000000001299 -1370.93092555683 0.000000000029 -1370.93092555696 -0.000000000133 -1370.93092555689 0.000000000076 -1370.93092556 10 1.365208834679e+03 -7.094579198763e+03 2.418642225410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.306807 -18.820158 -18.775349 -18.775015 -18.771814 -14.045882 -10.007276 -9.996353 -9.995189 -9.969475 -9.950820 -9.938358 -9.937376 -9.931351 -9.931306 -9.929382 -9.926157 -9.913927 -9.913367 -9.912793 -9.912151 -9.911834 -7.898150 -5.918001 -5.916529 -5.915092 -1.000987 -0.983455 -0.965561 -0.889083 -0.850712 -0.803888 -0.787295 -0.741590 -0.720842 -0.717354 -0.694408 -0.681404 -0.677275 -0.617787 -0.602490 -0.589876 -0.564878 -0.552406 -0.539859 -0.516875 -0.497515 -0.487975 -0.479551 -0.457477 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3.556548 4.175633 3.012262 2.981519 3.152610 4.608841 5.206856 5.407353 13.850001 13.894924 13.815299 29.694799 57.410976 57.408693 57.413000 57.396267 57.412338 57.407044 57.406054 57.405701 57.403303 57.400853 57.396452 57.391278 57.395731 57.384853 57.382393 57.381583 80.071479 105.856838 105.853732 105.842413 105.841107 495.281728 1.365208834679D+03 PT7409.900S 2018-02-10T17:04:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.255280 -0.273661 -0.199401 -0.573601 -0.564327 -0.711708 -0.308192 -0.226971 0.195351 0.387976 0.179900 0.244901 -0.393590 -0.387957 -0.357867 -0.382547 -0.843408 -0.253531 -0.194528 -0.257130 -0.229826 -0.244317 0.321384 0.257307 0.368480 0.288140 0.271423 0.273209 0.262072 0.286724 0.333801 0.293067 0.240221 0.238594 0.239618 0.231245 0.233870 0.00000 -14.04588 -10.00728 -9.99635 -9.99519 -9.96948 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255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30681 -18.82016 -18.77535 -18.77501 -18.77181 -14.04588 -10.00728 -9.99635 -9.99519 -9.96948 -9.95082 -9.93836 -9.93738 -9.93135 -9.93131 -9.92938 -9.92616 -9.91393 -9.91337 -9.91279 -9.91215 -9.91183 -7.89815 -5.91800 -5.91653 -5.91509 -1.00099 -0.98346 -0.96556 -0.88908 -0.85071 -0.80389 -0.78730 -0.74159 -0.72084 -0.71735 -0.69441 -0.68140 -0.67727 -0.61779 -0.60249 -0.58988 -0.56488 -0.55241 -0.53986 -0.51688 -0.49751 -0.48797 -0.47955 -0.45748 -0.45043 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22733 0.97798 1.00533 1.15715 0.54793 1.79646 1.79763 1.79617 0.20940 0.21008 0.20814 0.69026 0.69688 0.70025 0.43462 0.52142 0.26465 1.13235 0.85930 0.94514 0.92075 0.99680 1.26840 1.15808 0.20294 0.44074 0.34703 1.13252 0.85916 0.97313 0.87458 1.32499 1.04249 1.00077 0.43560 0.26006 0.33008 1.13286 0.85893 0.97670 1.02301 1.18616 1.20521 0.86878 0.48354 0.49935 0.31210 1.13289 0.85887 0.98177 1.01982 1.07458 1.21720 0.96334 0.41296 0.50700 0.36964 1.15975 0.83046 0.85046 0.91694 1.01628 0.94577 0.95888 0.40440 0.26795 0.22485 1.17430 0.81391 0.72042 0.69599 0.89253 0.84979 0.87648 0.14512 0.05029 0.10789 1.17445 0.81387 0.73860 0.64939 0.85117 0.88019 0.81438 0.06764 0.07579 0.15081 1.17461 0.81367 0.78902 0.33369 0.92162 0.82260 0.71879 0.01340 0.07918 0.14152 1.17436 0.81393 0.74898 0.43902 0.88113 0.87742 0.83881 -0.14678 -0.05096 0.05468 1.17427 0.81388 0.74813 0.43028 0.92206 0.86981 0.84915 -0.09440 -0.03144 0.12520 1.17444 0.81378 0.77520 0.33771 0.78180 0.89407 0.85666 -0.02258 0.04573 0.10052 1.17437 0.81398 0.75028 0.58075 0.91076 0.89097 0.81834 0.01220 0.21046 0.23509 1.17438 0.81403 0.75151 0.56519 0.94345 0.85613 0.81480 0.11672 0.15318 0.20126 1.17440 0.81399 0.75644 0.56495 0.91066 0.88599 0.80569 0.06377 0.18153 0.18856 1.17433 0.81407 0.74968 0.55111 0.91219 0.88264 0.83877 0.02979 0.20036 0.21641 1.17432 0.81419 0.73916 0.80359 0.86997 0.83149 0.98588 0.14995 0.14773 0.20936 1.17438 0.81416 0.75191 0.53977 0.94256 0.85821 0.81463 0.14902 0.06251 0.14276 1.17446 0.81411 0.76091 0.53176 0.92548 0.86023 0.80319 0.04688 0.10055 0.17845 1.17441 0.81411 0.75535 0.53641 0.93219 0.86344 0.80874 0.11209 0.07932 0.16825 1.17441 0.81412 0.75482 0.52775 0.91218 0.87501 0.81691 -0.04240 0.18150 0.20857 1.17443 0.81414 0.75647 0.53937 0.93625 0.85918 0.80501 0.11527 0.08807 0.15079 0.49865 0.16654 0.50889 0.24098 0.48284 0.17058 0.51055 0.20431 0.51362 0.21944 0.51010 0.21407 0.51059 0.23193 0.50042 0.22067 0.49277 0.18451 0.50141 0.21870 0.51455 0.24670 0.51464 0.24783 0.51507 0.24643 0.51580 0.25519 0.51545 0.25187 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 S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.017245 -0.271534 -0.233381 -0.546646 -0.538061 -0.575720 -0.326706 -0.216281 0.191905 0.369417 0.193065 0.242663 -0.397192 -0.390643 -0.345987 -0.369343 -0.725620 -0.249913 -0.196014 -0.244314 -0.222872 -0.238975 0.334809 0.250125 0.346581 0.285144 0.266938 0.275828 0.257482 0.278915 0.322717 0.279894 0.238748 0.237530 0.238502 0.229010 0.232681 0.00000 1.45189452e+00 1.05296457e+00 3.71303823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6903 2.6764 0.9438 4.6554 -127.9059 -126.1213 -142.8215 -7.3360 4.9407 3.6286 4.3770 6.1616 -10.5386 -7.3360 4.9407 3.6286 113.6802 40.1916 27.1216 32.2001 105.2087 22.3120 26.0243 57.4075 28.5105 -7.4354 -4952.2646 -3198.4538 -690.4145 -229.5335 6.2244 -111.3613 -149.0318 -110.0093 -285.6320 -1609.7984 -1121.8878 -756.6453 25.1277 -7.8107 -29.3299 0 -1370.9309256 4.248E-9 2.182E-5 3.2541978,4.5809803,-7.8351781,-5.4541557,3.6732739,2.6977843 C01 [X(C16H15N1O4S1)] 1.4518945 1.0529646 0.3713038 @ 0.000051627 -0.000043277 0.000022859 -0.000042388 0.000008343 -0.000001683 0.000016772 -0.000052513 -0.000022568 -0.000035750 -0.000003101 -0.000033272 0.000011389 0.000012379 -0.000008988 -0.000000537 -0.000045922 0.000077978 0.000061156 0.000012035 -0.000059459 0.000016484 -0.000003310 0.000004451 -0.000056562 0.000085366 0.000029144 -0.000003860 0.000011517 0.000008395 0.000004417 -0.000011331 0.000003437 0.000056511 -0.000015266 -0.000004538 -0.000002792 0.000003604 -0.000004621 -0.000002400 -0.000008410 0.000008242 -0.000010447 0.000003483 0.000000903 -0.000028473 -0.000000769 -0.000008009 -0.000036801 0.000051378 -0.000002697 -0.000005401 0.000015162 0.000007056 0.000012973 -0.000015550 -0.000012382 0.000007400 -0.000000520 0.000006209 -0.000009885 -0.000005833 -0.000003153 0.000010725 0.000002956 0.000007943 -0.000015148 -0.000003257 -0.000004707 -0.000003188 0.000013130 -0.000001771 -0.000010933 0.000019941 -0.000008331 -0.000002350 -0.000001021 0.000009970 -0.000001099 -0.000003432 -0.000000174 -0.000002207 0.000001780 -0.000003980 0.000007802 -0.000001709 0.000000116 -0.000003981 -0.000016190 -0.000004034 0.000009611 -0.000007037 0.000002149 0.000010371 0.000001466 -0.000011265 -0.000004116 0.000000446 -0.000002337 -0.000003318 0.000000233 -0.000001537 0.000001033 0.000002626 0.000003366 -0.000000147 -0.000005469 0.000003863 0.000003513 -0.000001929 0.000003426 302.24049999999977 AuxInfo=1/0/N:17,22,20,21,18,19,13,14,15,16,10,11,12,7,9,8,6,3,4,5,2,1/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1,20.1/rA:37SOO1O1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s6;s2s7;s3s7;s8;s9;s2s11;s10;s10;s11;s12;s1;s15;s16s18;s13;s14;s20s21;s7;s8;s6;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250314 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.24049999999977 0 1 AuxInfo=1/0/N:17,22,20,21,18,19,13,14,15,16,10,11,12,7,9,8,6,3,4,5,2,1/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1,20.1/rA:37SOO1O1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s6;s2s7;s3s7;s8;s9;s2s11;s10;s10;s11;s12;s1;s15;s16s18;s13;s14;s20s21;s7;s8;s6;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25823.inp" -scrdir="/scratch/" chk=000250314-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250314 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000152 0.000050 0.064459 0.023037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.315032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.7972247410 258 600 258 83 83 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 37 37 37 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 0 302.24049999999977 AuxInfo=1/0/N:17,22,20,21,18,19,13,14,15,16,10,11,12,7,9,8,6,3,4,5,2,1/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1,20.1/rA:37SOO1O1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s6;s2s7;s3s7;s8;s9;s2s11;s10;s10;s11;s12;s1;s15;s16s18;s13;s14;s20s21;s7;s8;s6;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894843 0.000000 3.774767 4.192688 0.000000 1.637660 5.344239 4.000531 0.000000 1.623432 5.636326 5.264560 2.841405 0.000000 1.891583 3.087942 3.048446 2.876368 2.813907 0.000000 2.819058 2.502099 2.437989 3.030674 4.061394 1.488245 0.000000 4.031383 1.495699 3.701058 4.111639 4.968650 2.545107 1.543634 0.000000 3.713175 2.925998 1.268153 4.038419 5.068894 2.423127 1.547954 2.554866 0.000000 4.213871 2.433563 5.004251 4.182388 4.769482 3.096580 2.604511 1.525397 3.952472 0.000000 4.946548 2.477105 2.420176 5.420661 6.107846 3.328949 2.571205 2.851337 1.474728 4.335212 0.000000 5.377375 1.397254 3.690240 5.909510 6.289070 3.540729 2.890043 2.445539 2.516948 3.726260 1.427578 0.000000 3.783096 3.748047 5.355828 3.390780 4.254793 3.343496 3.033356 2.558164 4.546685 1.419255 5.287129 4.942284 0.000000 5.404501 2.743144 6.197810 5.518700 5.685014 4.175651 3.849908 2.550279 5.043578 1.417855 5.094050 4.128741 2.448058 0.000000 6.022798 3.754529 2.909238 6.538387 7.207308 4.537504 3.894666 4.258782 2.518722 5.749689 1.423736 2.455182 6.699241 6.446883 0.000000 6.686339 2.394362 4.878592 7.307232 7.474862 4.816976 4.298261 3.711599 3.813325 4.809930 2.468784 1.413923 6.133266 4.870124 2.836177 0.000000 1.895801 5.823245 3.325424 2.853826 2.906453 2.896566 3.684620 5.166895 3.818013 5.759779 5.048672 5.867331 5.525942 6.970948 5.739079 7.092161 0.000000 7.213697 4.226258 4.306664 7.817787 8.264475 5.589995 5.022116 5.085646 3.804544 6.500174 2.456651 2.830098 7.614946 6.943424 1.402688 2.461578 6.984632 0.000000 7.490590 3.686832 5.114635 8.143478 8.371321 5.694732 5.175410 4.857754 4.302209 6.097473 2.831364 2.435149 7.364205 6.258418 2.441115 1.407353 7.571917 1.422783 0.000000 4.722179 4.864248 6.746772 4.297006 4.802237 4.533147 4.423216 3.854536 5.947907 2.454238 6.638361 6.160553 1.412602 2.822126 8.058554 7.243443 6.575512 8.909555 8.543811 0.000000 6.095194 4.142088 7.431070 6.113512 6.101669 5.175482 5.017217 3.850026 6.334887 2.454789 6.486011 5.531029 2.825013 1.412075 7.850436 6.213205 7.825494 8.344232 7.613775 2.441874 0.000000 5.811351 5.028947 7.672899 5.607299 5.715928 5.330956 5.255043 4.365426 6.722342 2.841220 7.156887 6.413037 2.452431 2.450906 8.569030 7.284596 7.658941 9.237180 8.659514 1.412951 1.413717 0.000000 2.682726 3.442739 2.608608 2.289551 4.094555 2.134603 1.112215 2.165884 2.160427 2.900225 3.412504 3.872290 2.856423 4.291647 4.629543 5.284089 3.617642 5.851914 6.115954 4.223863 5.298886 5.277823 0.000000 4.785458 2.094475 3.808948 4.563136 5.884684 3.458450 2.141253 1.113384 2.762793 2.174652 2.969436 2.704473 3.052044 3.080529 4.243016 3.874833 5.790890 5.058158 4.902245 4.308152 4.329489 4.830549 2.418170 0.000000 2.377891 2.941412 4.031048 3.392354 2.721212 1.039315 2.129201 2.585721 3.240870 2.700830 3.868661 3.697559 3.025849 3.542189 5.138494 4.849742 3.682681 6.022982 5.889906 4.028821 4.428159 4.638907 2.808741 3.655153 0.000000 3.117297 4.164325 4.786729 2.393205 3.854408 3.079787 2.727134 2.790429 4.200235 2.197755 5.202620 5.158456 1.096475 3.451945 6.561279 6.470890 4.789247 7.629147 7.582693 2.163704 3.921097 3.434713 2.200154 3.187915 3.070354 0.000000 6.005866 2.349672 6.313377 6.269986 6.330653 4.519945 4.148590 2.742647 5.079486 2.173138 4.811417 3.630735 3.436280 1.093174 6.059132 4.100931 7.404223 6.351878 5.503384 3.915257 2.179413 3.442910 4.782863 3.201280 3.914698 4.355940 0.000000 6.069127 4.632134 2.579298 6.515408 7.358285 4.849992 4.232690 4.887252 2.701682 6.392622 2.161481 3.434954 7.180722 7.241741 1.095148 3.930770 5.485410 2.186096 3.447271 8.576454 8.627326 9.225282 4.786897 4.824795 5.606322 6.882478 6.961283 0.000000 7.214759 2.591320 5.823731 7.845772 7.839695 5.325442 4.889261 4.031444 4.680376 4.839742 3.451806 2.167354 6.235363 4.578284 3.929953 1.093897 7.818138 3.461554 2.188897 7.188904 5.814424 7.017477 5.877535 4.245349 5.152588 6.743382 3.648074 5.024361 0.000000 2.433413 5.891263 3.751204 3.750389 2.981748 3.047964 4.095833 5.493286 4.121070 6.098801 5.122549 5.860172 6.024497 7.176394 5.718257 6.954932 1.097843 6.837815 7.378742 7.043356 8.047396 7.995133 4.295829 6.232376 3.690526 5.436988 7.507983 5.523368 7.653084 0.000000 2.431158 5.497593 2.348227 3.015094 3.770078 2.922835 3.291365 4.832668 3.080302 5.669159 4.356208 5.361741 5.568779 6.935915 4.937175 6.595189 1.100934 6.250114 6.965673 6.762689 7.923256 7.854546 3.194874 5.292463 3.886940 4.803122 7.293168 4.574899 7.417593 1.828869 0.000000 2.435402 6.829067 4.163960 3.024243 3.204416 3.852336 4.581711 6.054598 4.780388 6.528984 6.075666 6.923233 6.095109 7.774614 6.733900 8.171728 1.098816 8.009342 8.644390 7.030863 8.523861 8.200615 4.314550 6.627979 4.572044 5.257467 8.297886 6.392293 8.896152 1.833227 1.839816 0.000000 8.086824 5.320299 4.983546 8.698587 9.156738 6.546548 6.008153 6.153587 4.687893 7.584930 3.450222 3.924399 8.677565 8.033743 2.172628 3.448997 7.667191 1.094360 2.186459 9.986457 9.433650 10.330312 6.786431 6.078857 7.026965 8.647560 7.423603 2.531788 4.363928 7.483558 6.891183 8.654231 0.000000 8.522813 4.558415 6.189957 9.214241 9.329414 6.706733 6.236236 5.821263 5.397244 6.971088 3.926892 3.426011 8.288662 6.970306 3.432628 2.165717 8.598777 2.185170 1.095531 9.407026 8.271894 9.406628 7.188564 5.850698 6.827206 8.577552 6.111622 4.356231 2.517180 8.344860 8.015062 9.676666 2.515410 0.000000 4.875610 5.844268 7.240417 4.241670 4.859803 5.092203 5.060039 4.726287 6.588523 3.441639 7.435036 7.090421 2.169987 3.917224 8.841387 8.236316 6.727755 9.779455 9.503367 1.095170 3.437691 2.180681 4.671357 5.131760 4.674238 2.473752 5.010313 9.267410 8.236253 7.277470 6.994540 7.017942 10.841071 10.400548 0.000000 7.090507 4.755177 8.351817 7.190005 6.993976 6.090318 5.968794 4.722194 7.205596 3.444258 7.195328 6.100574 3.920687 2.173492 8.505248 6.573176 8.797363 8.851038 7.976410 3.436853 1.095691 2.179833 6.330526 5.164499 5.283831 5.016761 2.506388 9.354761 6.005238 8.946283 8.907494 9.522656 9.924352 8.515284 4.347025 0.000000 6.651537 6.088618 8.730694 6.412662 6.386565 6.323023 6.321107 5.460905 7.803833 3.936792 8.248386 7.479587 3.445024 3.444238 9.659496 8.301842 8.530985 10.307639 9.689186 2.180600 2.181827 1.095575 6.297820 5.901450 5.595046 4.335166 4.349642 10.318657 7.969778 8.860912 8.796938 9.001864 11.401482 10.401027 2.516269 2.515080 0.000000 C16H15NO4S 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 0 302.24049999999977 AuxInfo=1/0/N:17,22,20,21,18,19,13,14,15,16,10,11,12,7,9,8,6,3,4,5,2,1/E:(3,4)(7,8)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.1,19.1,20.1/rA:37SOO1O1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s6;s2s7;s3s7;s8;s9;s2s11;s10;s10;s11;s12;s1;s15;s16s18;s13;s14;s20s21;s7;s8;s6;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3264249 0.2198348 0.1442910 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= 13861 NPrTT= 70631 LenC2= 12129 LenP2D= 38242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.61D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 250 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1370.26941371003 -1369.86658120132 0.402832508710 -1370.37428017058 -0.507698969266 -1370.48636390179 -0.112083731203 -1370.90837403189 -0.422010130108 -1370.89171442586 0.016659606034 -1370.88335966574 0.008354760123 -1370.93002788880 -0.046668223060 -1370.93079319735 -0.000765308558 -1370.93087187082 -0.000078673467 -1370.93087805187 -0.000006181054 -1370.93095620715 -0.000078155271 -1370.93094841661 0.000007790538 -1370.93095721976 -0.000008803157 -1370.93095718728 0.000000032482 -1370.93095736554 -0.000000178256 -1370.93095738737 -0.000000021834 -1370.93095739077 -0.000000003399 -1370.93095739090 -0.000000000135 -1370.93095739095 -0.000000000048 -1370.93095739093 0.000000000022 -1370.93095739 21 1.365208636260e+03 -7.094578817638e+03 2.418641999247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862115. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.94D+02 1.20D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.42D+02 3.88D+00. 111 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.13D+00 1.23D-01. 111 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 7.30D-04 2.35D-03. 96 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.78D-07 5.07D-05. 15 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.37D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.23D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 558 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.596 2.961 233.249 -5.943 -28.481 133.401 529.643 20.648 469.596 -16.968 -114.181 319.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865.500S 2018-02-10T17:20:38.000+01:00 -88.30680 -18.82016 -18.77535 -18.77500 -18.77182 -14.04587 -10.00729 -9.99636 -9.99520 -9.96948 -9.95082 -9.93837 -9.93738 -9.93136 -9.93131 -9.92939 -9.92616 -9.91393 -9.91337 -9.91280 -9.91216 -9.91184 -7.89814 -5.91799 -5.91652 -5.91509 -1.00099 -0.98345 -0.96557 -0.88908 -0.85071 -0.80390 -0.78730 -0.74159 -0.72085 -0.71735 -0.69441 -0.68141 -0.67728 -0.61779 -0.60250 -0.58987 -0.56488 -0.55241 -0.53986 -0.51688 -0.49752 -0.48797 -0.47955 -0.45748 -0.45044 -0.44558 -0.43626 -0.42882 -0.42460 -0.41685 -0.41252 -0.40551 -0.40105 -0.39309 -0.39019 -0.38540 -0.38073 -0.37377 -0.37069 -0.34553 -0.34426 -0.34045 -0.32834 -0.31863 -0.31245 -0.30656 -0.29339 -0.27544 -0.25633 -0.25338 -0.25129 -0.24587 -0.24504 -0.23321 -0.23232 -0.22400 -0.21530 -0.11796 -0.09476 -0.05650 -0.05174 -0.04923 -0.04529 -0.02395 -0.01416 0.00650 0.02795 0.06721 0.07624 0.08415 0.09078 0.09485 0.10161 0.10688 0.11878 0.12157 0.12369 0.12874 0.13760 0.13891 0.14388 0.14761 0.15315 0.15636 0.16414 0.17160 0.18340 0.18557 0.19899 0.20313 0.20980 0.21524 0.22705 0.23166 0.23618 0.24088 0.24396 0.24894 0.25242 0.27117 0.27708 0.28081 0.28256 0.28976 0.29901 0.31065 0.31422 0.31566 0.32431 0.32960 0.33416 0.34105 0.34824 0.34933 0.35643 0.35919 0.36709 0.37529 0.37694 0.38614 0.38891 0.39503 0.39962 0.40756 0.41359 0.41761 0.42154 0.43097 0.43511 0.44329 0.45313 0.46008 0.46791 0.47772 0.48209 0.48856 0.51018 0.51368 0.52296 0.54856 0.55605 0.56646 0.57282 0.58558 0.59474 0.60285 0.60893 0.61350 0.62079 0.62436 0.64481 0.65003 0.65278 0.66933 0.68773 0.70040 0.71069 0.72139 0.73536 0.74965 0.76372 0.78333 0.79754 0.80585 0.81948 0.84304 0.85127 0.87167 0.88509 0.89124 0.90514 0.92109 0.92827 0.93325 0.94856 0.95727 0.96770 0.97409 0.98274 1.00307 1.03408 1.04810 1.06668 1.07839 1.09314 1.09930 1.11081 1.12985 1.14299 1.14625 1.17808 1.18590 1.20531 1.21409 1.26526 1.28842 1.29721 1.33145 1.38532 1.41671 1.44337 1.46169 1.53488 1.59124 1.70314 1.82152 5.04571 5.07954 5.10936 7.29074 22.26483 22.37155 22.48360 22.51503 22.52512 22.55055 22.55174 22.56240 22.59905 22.64358 22.65013 22.66148 22.68064 22.69005 22.75426 22.77580 31.47907 41.40450 41.43202 41.54210 41.55448 191.51607 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 S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.017369 -0.271489 -0.233361 -0.546654 -0.538088 -0.575773 -0.326620 -0.216627 0.191800 0.369365 0.192813 0.242780 -0.397239 -0.390535 -0.345771 -0.369157 -0.725745 -0.249952 -0.196049 -0.244195 -0.222770 -0.239001 0.334808 0.250218 0.346575 0.285179 0.266905 0.275760 0.257415 0.278933 0.322739 0.279903 0.238777 0.237560 0.238461 0.228966 0.232700 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 S O O O O N C C C C C C C C C C C C C C C C 1.017369 -0.271489 -0.233361 -0.546654 -0.538088 -0.229198 0.008188 0.033590 0.191800 0.369365 0.192813 0.242780 -0.112060 -0.123630 -0.070011 -0.111743 0.155831 -0.011175 0.041510 -0.005734 0.006196 -0.006301 0.00000 -1.56652323e+00 -9.39658536e-01 1.38020564e-01 2.87596033e+02 2.96093244e+00 2.33249338e+02 -5.94305089e+00 -2.84809912e+01 1.33400571e+02 -7.9964 -5.4380 -0.0011 -0.0009 0.0012 5.6676 17.8885 40.7958 49.7320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9079 40.7201 49.7234 62.3689 64.7889 102.1657 119.7219 140.8052 150.0963 160.9162 180.4773 202.7833 232.3226 248.0569 254.0343 276.3327 282.8330 304.2033 330.3514 339.2200 364.0819 404.3051 415.4781 431.7243 449.0075 473.9961 510.5703 523.9183 557.7237 569.9591 581.1685 616.5251 643.4643 673.4074 695.9250 710.9355 728.0790 746.4821 768.5564 795.0831 802.3707 809.0936 823.0448 843.0600 866.3561 882.1832 892.4896 905.3536 942.5673 973.5433 988.0663 992.3140 996.8032 998.4656 1003.3315 1009.1932 1019.1823 1031.2028 1043.5193 1056.5153 1076.5713 1103.2852 1114.5150 1165.4541 1175.6305 1198.5507 1204.8965 1206.4766 1224.1467 1260.9542 1268.6160 1299.4205 1312.4382 1319.0605 1323.4068 1334.6791 1354.9822 1381.8866 1396.2251 1414.2630 1427.9211 1436.7672 1450.6642 1461.0419 1489.3003 1570.0823 1583.7395 1592.3931 1615.2119 1618.3685 2938.1923 2948.6384 3016.1423 3122.5023 3131.2517 3139.2048 3146.1967 3150.7885 3162.7406 3163.2374 3166.0704 3176.3831 3176.7988 3189.0317 3360.8605 5.9240 5.5060 5.3310 5.6994 5.2775 5.0194 5.3112 5.3235 8.3410 7.3775 4.0859 1.1064 4.6932 5.4400 5.1607 5.4898 4.9982 5.5578 8.2444 5.1186 8.4133 2.9189 4.3610 3.8795 5.4024 4.3890 5.3108 3.4537 7.9916 5.1000 5.4127 6.4183 5.7335 3.7792 3.7858 1.9093 3.9432 1.8875 1.6608 2.7754 9.2877 3.6996 5.1861 3.3831 1.2546 1.5793 4.0678 3.8947 1.4692 1.3745 3.0053 1.9418 1.5480 1.5162 1.4209 1.6773 2.6289 2.2289 1.8779 2.4660 2.5473 2.0257 2.1138 1.1447 1.0563 1.4587 2.0726 1.4762 1.5812 1.3921 1.3563 1.7459 1.5420 1.3949 1.3099 1.3384 1.2832 6.7737 10.0888 1.0487 1.0532 2.2382 2.7305 2.5721 2.2104 7.5253 9.1762 6.0026 5.8364 7.0147 1.0822 1.0828 1.0259 1.0896 1.0873 1.0863 1.0927 1.0900 1.1072 1.0979 1.0951 1.1001 1.0969 1.1079 1.0750 0.0010 0.0054 0.0078 0.0131 0.0131 0.0309 0.0449 0.0622 0.1107 0.1126 0.0784 0.0268 0.1492 0.1972 0.1962 0.2470 0.2356 0.3030 0.5301 0.3470 0.6571 0.2811 0.4435 0.4260 0.6417 0.5810 0.8157 0.5586 1.4646 0.9761 1.0771 1.4374 1.3987 1.0097 1.0803 0.5686 1.2316 0.6197 0.5780 1.0337 3.5230 1.4269 2.0698 1.4167 0.5548 0.7242 1.9090 1.8809 0.7691 0.7676 1.7287 1.1266 0.9062 0.8906 0.8428 1.0065 1.6089 1.3965 1.2048 1.6218 1.7395 1.4528 1.5470 0.9161 0.8602 1.2346 1.7728 1.2660 1.3960 1.3041 1.2861 1.7369 1.5650 1.4299 1.3517 1.4048 1.3881 7.6212 11.5878 1.2358 1.2652 2.7222 3.3855 3.2349 2.8886 10.9300 13.5606 8.9678 8.9713 10.8247 5.5044 5.5466 5.4988 6.2592 6.2808 6.3072 6.3725 6.3758 6.5253 6.4725 6.4676 6.5395 6.5220 6.6384 7.1543 0.0496 0.1620 2.8974 2.5657 3.7335 1.1698 10.1717 4.8093 2.7840 0.1252 5.1976 0.9218 1.3723 1.1391 2.0199 8.4037 10.4853 1.5351 9.9051 18.2535 24.0557 1.2784 49.6341 12.4677 9.1230 18.9701 11.5134 9.2245 1.2164 12.8247 39.0649 0.5772 3.9641 19.1538 10.7986 26.4501 7.8319 104.8015 128.9344 9.3547 69.7274 57.8204 18.1992 23.3008 0.8431 0.3756 24.1062 34.1612 11.4155 2.9667 0.7626 15.9579 25.6777 39.3098 12.6592 10.8424 6.6607 7.0510 33.4106 32.0173 3.2028 6.4812 47.9003 14.9333 1.1549 0.8221 108.7073 1.3676 25.8386 53.1284 20.7049 120.8767 21.3917 27.2362 10.0488 2.3185 16.1276 3.1389 16.6121 11.6675 25.1913 12.1000 134.5096 23.5711 18.2231 35.8750 225.3523 0.9184 1.4334 106.4377 9.2271 31.4951 12.1108 4.0956 3.7687 3.8151 13.2777 3.1558 8.4263 28.9502 11.4711 17.8209 12.0875 0.7492 28.8279 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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