Gaussian 09 GINC-KIMIK2075 CBGUSER 000290850 EM64L-G09RevD.01 11-Apr-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 322.27319999999975 0 1 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,15,14,11,16,8,10,13,9,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:45SOOON2CC3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s6;s2s7;;s7s10;s1;s2s12;s9;s10s14;s5s10;s3;s4;s12;s13;s19;s20s21;s17;s18;s6;s8;s8;s11;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11500.inp" -scrdir="/scratch/" chk=000290850.chk nprocshared=4 mem=3GB #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 000290850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 7 12 9 13 6 17 6 18 8 16 8 25 9 11 26 27 14 11 15 16 28 13 19 20 15 29 30 31 23 32 33 24 34 35 21 36 22 37 22 38 39 40 41 42 43 44 45 1.747 1.7464 1.3897 1.3919 1.4428 1.4417 1.4217 1.4615 1.4659 1.2946 1.5436 1.1071 1.3963 1.3963 1.1199 1.116 1.405 1.405 1.409 1.4805 1.0965 1.3964 1.3982 1.4043 1.3923 1.0884 1.0915 1.1089 1.5201 1.1044 1.1085 1.5164 1.1024 1.1045 1.3979 1.0916 1.3948 1.0881 1.4015 1.0884 1.0902 1.0969 1.0981 1.0948 1.0951 1.099 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 9 6 6 8 3 3 3 4 4 8 1 1 9 5 5 5 6 6 26 2 2 7 11 11 15 7 7 10 1 1 13 2 2 12 9 9 15 10 10 14 5 5 10 3 3 3 23 23 32 4 4 4 24 24 34 12 12 21 13 13 22 19 19 22 20 20 21 17 17 17 40 40 41 18 18 18 43 43 44 1 2 3 4 5 6 6 6 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 13 17 18 16 4 8 25 8 25 25 9 11 11 6 26 27 26 27 27 7 14 14 15 16 16 10 28 28 13 19 19 12 20 20 15 29 29 14 30 30 10 31 31 23 32 33 32 33 33 24 34 35 34 35 35 21 36 36 22 37 37 22 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 102.3315 121.0063 116.9708 115.0973 120.7609 103.2381 113.9198 109.0965 105.1147 111.4171 113.5285 122.6148 117.9318 119.4532 118.3034 107.9712 106.3199 108.2056 109.1916 106.2277 125.738 112.6457 121.6162 119.8049 121.6162 118.5788 119.8883 120.7418 119.3697 122.7079 118.1043 119.1877 125.591 112.6047 121.8043 118.4803 119.7371 121.7827 120.757 119.8937 119.3492 119.6336 125.1799 115.1821 111.9203 109.3643 100.6855 112.5858 112.126 109.5114 103.6463 108.6975 107.8144 112.9407 113.1345 110.2012 119.7559 120.2984 119.9457 118.2706 119.8138 121.9156 120.409 119.7618 119.8292 120.5725 119.5643 119.8633 111.0944 110.9644 112.5187 107.3057 107.2059 107.5046 111.4479 111.0185 111.3441 108.1217 108.2669 106.4408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 13 13 9 9 17 17 17 6 6 6 18 18 18 6 6 6 16 16 16 8 8 3 3 3 4 4 4 25 25 25 1 1 11 11 1 1 9 9 2 2 7 7 15 15 16 16 11 11 16 16 11 11 15 15 1 1 19 19 1 1 13 13 2 2 12 12 9 9 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 12 12 36 36 13 13 37 37 19 19 38 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 12 12 9 9 13 13 6 6 6 17 17 17 6 6 6 18 18 18 8 8 8 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 20 20 20 20 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 9 11 13 19 7 14 12 20 4 8 25 23 32 33 3 8 25 24 34 35 6 26 27 10 31 5 26 27 5 26 27 5 26 27 2 14 2 14 10 28 10 28 15 29 15 29 7 28 7 28 14 30 14 30 5 31 5 31 2 20 2 20 21 36 21 36 22 37 22 37 10 30 10 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 22 38 22 38 21 39 21 39 20 39 20 39 -0.8017 179.3272 0.7925 -179.317 0.8054 -179.2356 -0.8159 179.2348 -178.5679 -65.1532 62.8502 -68.2393 57.2288 172.4798 -59.8861 -179.5552 57.0692 -175.8665 -55.4944 63.9559 -25.972 97.2393 -149.1141 -179.304 1.4948 -34.6475 -157.7416 87.0463 77.6424 -45.4518 -160.6638 -160.3429 76.563 -38.6491 0.1113 -179.8442 179.9805 0.025 179.9103 0.0348 0.035 -179.8405 179.9684 -0.0156 -0.0708 179.9453 -0.048 179.8292 179.8533 -0.2694 0.0012 -179.8599 -179.9031 0.2358 9.7481 -170.9734 -170.3494 8.9291 -0.0913 179.8536 -179.9806 -0.0357 -179.8463 0.1496 0.0481 -179.9559 179.9483 -0.0517 -0.0031 179.9968 0.057 179.9188 -179.9594 -0.0976 -162.9474 -43.6567 76.8437 73.377 -167.3323 -46.8319 -50.6527 68.638 -170.8616 -178.0989 -57.5051 60.8981 64.4511 -174.955 -56.5518 -61.6065 58.9873 177.3905 -0.0225 179.9873 179.9815 -0.0086 0.0295 -179.9877 -179.9704 0.0124 -0.017 -179.9997 179.9731 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 14060 LenP2D= 42822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.82D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00277 0.00294 0.00536 0.00725 0.00904 0.00926 0.01067 0.01263 0.01343 0.01418 0.01723 0.01903 0.01989 0.02010 0.02028 0.02054 0.02069 0.02082 0.02088 0.02093 0.02101 0.02104 0.02111 0.02115 0.02123 0.02124 0.02644 0.03420 0.04089 0.04695 0.04881 0.05422 0.05475 0.05533 0.05674 0.05682 0.05728 0.05750 0.05767 0.05939 0.06806 0.10354 0.11161 0.11788 0.12150 0.13521 0.13760 0.14444 0.15229 0.15632 0.15864 0.15982 0.15996 0.16000 0.16000 0.16001 0.16005 0.16008 0.16029 0.16063 0.16133 0.16291 0.19420 0.19999 0.20964 0.21920 0.22011 0.22129 0.22527 0.23078 0.23332 0.23580 0.23814 0.24037 0.24337 0.24571 0.24685 0.24977 0.25440 0.25721 0.28352 0.28474 0.30182 0.30505 0.31101 0.31611 0.31796 0.32199 0.32854 0.32950 0.33133 0.33210 0.33315 0.33445 0.33815 0.33882 0.33967 0.34026 0.34109 0.34244 0.34307 0.34627 0.34651 0.34781 0.34945 0.35010 0.35021 0.35212 0.37147 0.38029 0.39216 0.39360 0.41455 0.41703 0.41854 0.43675 0.44003 0.44313 0.45051 0.45283 0.45509 0.45815 0.46448 0.46748 0.47549 0.48671 0.52312 0.68659 RFO step: Lambda=-3.64654337D-08. 1 2 0.00098716 0.00000066 0.00000592 0.00000590 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.47264 3.46706 2.67548 2.68331 2.78644 2.78849 2.71928 2.80129 2.78428 2.47086 2.92584 2.11365 2.68044 2.65343 2.09544 2.09299 2.66269 2.68647 2.68222 2.79450 2.06946 2.67165 2.66894 2.66318 2.66193 2.06685 2.07115 2.08825 2.90874 2.09683 2.08487 2.88584 2.10253 2.08911 2.67059 2.06998 2.66755 2.06733 2.67240 2.06867 2.06881 2.09008 2.08704 2.08854 2.08886 2.08596 2.08549 1.72464 2.10720 2.02315 1.98725 2.11675 1.86264 1.99332 1.89592 1.89415 1.91415 1.90256 2.11566 2.07835 2.08766 2.09722 1.88485 1.86532 1.86128 1.89170 1.84959 2.16311 2.01825 2.10148 2.07799 2.11629 2.08890 2.10506 2.12002 2.05805 2.12231 2.07778 2.08175 2.15931 2.01644 2.10714 2.09031 2.06531 2.12755 2.10354 2.08780 2.09182 2.11101 2.14432 2.02785 1.99047 1.91644 1.80540 1.93680 1.92422 1.88370 1.86975 1.89894 1.90416 1.94412 1.95385 1.89204 2.10000 2.08449 2.09867 2.08998 2.06636 2.12683 2.09341 2.08827 2.10150 2.09381 2.08884 2.10051 1.91254 1.93169 1.96072 1.88782 1.87541 1.89342 1.92457 1.92778 1.93451 1.89126 1.89585 1.88876 -0.40786 2.79312 0.40550 -2.79236 0.44947 -2.72014 -0.45340 2.71452 -3.06450 -0.97145 1.15608 -1.12922 1.05687 3.06382 -1.12829 2.99904 0.92232 -3.01893 -0.91518 1.14590 -0.38559 1.75214 -2.54776 -3.12084 0.01943 -0.79723 -2.94636 1.35228 1.27807 -0.87106 -2.85560 -2.92112 1.21294 -0.77160 0.04644 -3.06587 3.12833 0.01603 3.05767 -0.07348 -0.02551 3.12653 -3.10855 0.02837 0.00610 -3.14018 0.01284 -3.13883 -3.13251 -0.00099 0.00953 -3.14029 -3.12836 0.00501 -0.00254 3.14028 3.13527 -0.00509 -0.03996 3.07399 -3.12516 -0.01121 -3.06352 0.07028 0.02313 -3.12626 3.10669 -0.02880 -0.00942 3.13827 -0.01890 3.13094 3.12754 -0.00580 -3.01038 -0.92989 1.18951 1.09754 -3.10515 -0.98575 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0.00005 0.00006 0.00005 0.00000 -0.00011 0.00002 0.00002 -0.00006 0.00002 -0.00006 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00014 -0.00009 0.00003 0.00007 0.00005 -0.00020 -0.00003 0.00008 0.00014 -0.00003 -0.00011 0.00006 0.00005 0.00007 0.00004 0.00000 -0.00002 -0.00009 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00004 0.00002 -0.00005 0.00009 -0.00004 -0.00012 0.00005 0.00006 -0.00005 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00006 0.00010 -0.00004 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00009 -0.00008 0.00010 -0.00005 0.00005 0.00007 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00034 -0.00039 0.00041 0.00036 0.00080 0.00073 -0.00073 -0.00062 -0.00028 -0.00027 -0.00046 0.00053 0.00042 0.00048 -0.00064 -0.00048 -0.00058 -0.00109 -0.00110 -0.00106 0.00058 0.00063 0.00066 -0.00014 -0.00019 -0.00063 -0.00072 -0.00067 -0.00063 -0.00072 -0.00067 -0.00043 -0.00052 -0.00047 -0.00021 -0.00013 -0.00016 -0.00009 0.00006 0.00012 0.00002 0.00008 0.00015 0.00011 0.00008 0.00004 0.00005 -0.00001 0.00013 0.00007 -0.00005 -0.00008 -0.00013 -0.00015 -0.00004 0.00000 0.00004 0.00008 0.00008 -0.00004 0.00013 0.00001 0.00009 0.00006 0.00004 0.00000 -0.00016 -0.00011 -0.00005 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00050 0.00033 0.00044 0.00062 0.00045 0.00056 0.00061 0.00044 0.00055 -0.00006 -0.00008 -0.00006 0.00000 -0.00003 0.00000 -0.00009 -0.00011 -0.00009 -0.00005 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 3.47267 3.46711 2.67554 2.68336 2.78645 2.78838 2.71930 2.80131 2.78422 2.47088 2.92577 2.11366 2.68042 2.65339 2.09544 2.09301 2.66269 2.68651 2.68220 2.79450 2.06945 2.67164 2.66891 2.66320 2.66196 2.06684 2.07116 2.08823 2.90875 2.09683 2.08490 2.88582 2.10252 2.08912 2.67063 2.06997 2.66758 2.06732 2.67238 2.06867 2.06882 2.09008 2.08704 2.08852 2.08886 2.08595 2.08548 1.72464 2.10707 2.02306 1.98728 2.11682 1.86269 1.99312 1.89589 1.89423 1.91429 1.90253 2.11555 2.07841 2.08771 2.09729 1.88489 1.86531 1.86126 1.89160 1.84960 2.16307 2.01830 2.10148 2.07801 2.11626 2.08892 2.10502 2.12012 2.05801 2.12219 2.07783 2.08181 2.15926 2.01649 2.10713 2.09028 2.06534 2.12755 2.10355 2.08781 2.09180 2.11098 2.14431 2.02789 1.99046 1.91638 1.80550 1.93676 1.92421 1.88373 1.86973 1.89890 1.90416 1.94414 1.95384 1.89210 2.09995 2.08455 2.09866 2.08995 2.06640 2.12682 2.09342 2.08825 2.10152 2.09383 2.08881 2.10052 1.91245 1.93161 1.96082 1.88778 1.87546 1.89349 1.92458 1.92774 1.93452 1.89126 1.89584 1.88880 -0.40820 2.79273 0.40591 -2.79201 0.45027 -2.71941 -0.45413 2.71390 -3.06479 -0.97171 1.15562 -1.12869 1.05729 3.06430 -1.12893 2.99856 0.92174 -3.02002 -0.91628 1.14484 -0.38501 1.75277 -2.54710 -3.12099 0.01925 -0.79786 -2.94708 1.35161 1.27743 -0.87178 -2.85627 -2.92155 1.21243 -0.77207 0.04623 -3.06600 3.12817 0.01594 3.05773 -0.07336 -0.02549 3.12661 -3.10839 0.02848 0.00618 -3.14013 0.01289 -3.13884 -3.13238 -0.00093 0.00948 -3.14036 -3.12849 0.00485 -0.00258 3.14029 3.13531 -0.00501 -0.03988 3.07395 -3.12503 -0.01119 -3.06343 0.07034 0.02317 -3.12625 3.10653 -0.02891 -0.00948 3.13827 -0.01891 3.13095 3.12757 -0.00575 -3.00988 -0.92956 1.18995 1.09816 -3.10470 -0.98520 -0.98791 1.09241 -3.07127 -3.13614 -1.04622 1.04704 1.07233 -3.12093 -1.02767 -1.04943 1.04049 3.13375 -0.01451 3.12959 3.13497 -0.00411 0.01825 -3.13084 -3.12972 0.00437 -0.00636 -3.14039 3.13271 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005950 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.535211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 7 12 9 13 6 17 6 18 8 16 8 25 9 11 26 27 14 11 15 16 28 13 19 20 15 29 30 31 23 32 33 24 34 35 21 36 22 37 22 38 39 40 41 42 43 44 45 1.8376 1.8347 1.4158 1.4199 1.4745 1.4756 1.439 1.4824 1.4734 1.3075 1.5483 1.1185 1.4184 1.4041 1.1089 1.1076 1.409 1.4216 1.4194 1.4788 1.0951 1.4138 1.4123 1.4093 1.4086 1.0937 1.096 1.1051 1.5392 1.1096 1.1033 1.5271 1.1126 1.1055 1.4132 1.0954 1.4116 1.094 1.4142 1.0947 1.0948 1.106 1.1044 1.1052 1.1054 1.1038 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 9 6 6 8 3 3 3 4 4 8 1 1 9 5 5 5 6 6 26 2 2 7 11 11 15 7 7 10 1 1 13 2 2 12 9 9 15 10 10 14 5 5 10 3 3 3 23 23 32 4 4 4 24 24 34 12 12 21 13 13 22 19 19 22 20 20 21 17 17 17 40 40 41 18 18 18 43 43 44 1 2 3 4 5 6 6 6 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 13 17 18 16 4 8 25 8 25 25 9 11 11 6 26 27 26 27 27 7 14 14 15 16 16 10 28 28 13 19 19 12 20 20 15 29 29 14 30 30 10 31 31 23 32 33 32 33 33 24 34 35 34 35 35 21 36 36 22 37 37 22 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 98.8148 120.7339 115.9182 113.8611 121.2811 106.7216 114.2088 108.6283 108.5267 109.6727 109.0088 121.2186 119.0806 119.6139 120.1616 107.9938 106.8747 106.6432 108.3862 105.9738 123.9373 115.6373 120.4059 119.06 121.2548 119.6849 120.6113 121.4684 117.9177 121.5991 119.048 119.2754 123.7193 115.5334 120.7299 119.766 118.3336 121.8998 120.5238 119.6219 119.8526 120.9519 122.8608 116.1873 114.0455 109.8041 103.4421 110.9703 110.2495 107.9282 107.1288 108.8012 109.1004 111.39 111.9474 108.4059 120.3212 119.4325 120.2448 119.7472 118.3935 121.8583 119.9433 119.6493 120.4072 119.9666 119.6818 120.3502 109.5805 110.678 112.3413 108.1643 107.4533 108.4847 110.2698 110.4539 110.839 108.3615 108.6241 108.2181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 13 13 9 9 17 17 17 6 6 6 18 18 18 6 6 6 16 16 16 8 8 3 3 3 4 4 4 25 25 25 1 1 11 11 1 1 9 9 2 2 7 7 15 15 16 16 11 11 16 16 11 11 15 15 1 1 19 19 1 1 13 13 2 2 12 12 9 9 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 12 12 36 36 13 13 37 37 19 19 38 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 12 12 9 9 13 13 6 6 6 17 17 17 6 6 6 18 18 18 8 8 8 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 20 20 20 20 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 9 11 13 19 7 14 12 20 4 8 25 23 32 33 3 8 25 24 34 35 6 26 27 10 31 5 26 27 5 26 27 5 26 27 2 14 2 14 10 28 10 28 15 29 15 29 7 28 7 28 14 30 14 30 5 31 5 31 2 20 2 20 21 36 21 36 22 37 22 37 10 30 10 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 22 38 22 38 21 39 21 39 20 39 20 -23.3687 160.0337 23.2334 -159.9906 25.7526 -155.8526 -25.9782 155.5305 -175.5831 -55.6599 66.2388 -64.6996 60.554 175.544 -64.6463 171.8324 52.845 -172.9717 -52.4358 65.655 -22.0925 100.39 -145.9758 -178.8111 1.1135 -45.6782 -168.814 77.48 73.2278 -49.908 -163.614 -167.3677 69.4965 -44.2095 2.6607 -175.6614 179.2404 0.9183 175.1917 -4.21 -1.4614 179.1369 -178.1066 1.6253 0.3493 -179.9188 0.7359 -179.8415 -179.4795 -0.0569 0.5462 -179.9251 -179.2419 0.2868 -0.1457 179.925 179.6376 -0.2917 -2.2895 176.1268 -179.0583 -0.642 -175.5269 4.0268 1.3251 -179.1212 178.0001 -1.6502 -0.54 179.8097 -1.083 179.3894 179.195 -0.3326 -172.4822 -53.2788 68.1539 62.8845 -177.9122 -56.4794 -56.6383 62.5651 -176.0021 -179.6844 -59.9391 59.9945 61.44 -178.8147 -58.8811 -60.123 59.6223 179.5558 -0.8287 179.3142 179.6213 -0.2358 1.0435 -179.3854 -179.3187 0.2524 -0.3648 -179.933 179.4912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 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6.0394 2.3433 -3.9660 -11.0420 -52.6578 107.1233 -15.9196 -22.0099 -2.9855 -24.9309 -21.0125 25.1741 -28.4976 -14182.7046 -1130.4983 -1855.8376 -614.6842 489.4871 -783.2306 102.9192 533.6730 68.3472 -2904.9099 -2837.0219 -465.0412 -120.3823 195.3371 -192.5776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,15,14,11,16,8,10,13,9,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:45SOOON2CC3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s6;s2s7;;s7s10;s1;s2s12;s9;s10s14;s5s10;s3;s4;s12;s13;s19;s20s21;s17;s18;s6;s8;s8;s11;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.186751 0.000000 7.960160 8.366458 0.000000 8.362685 8.609029 2.337917 0.000000 5.466069 6.518356 3.067274 3.165553 0.000000 8.018930 8.668328 1.474523 1.438979 2.619233 0.000000 1.837641 2.501747 6.587498 6.872944 4.293604 6.703606 0.000000 6.881644 7.969330 2.538452 2.425633 1.473378 1.548286 5.766550 0.000000 2.844439 1.415804 7.011209 7.229167 5.113970 7.261865 1.418425 6.558630 0.000000 4.137613 4.242282 4.348856 4.478474 2.425969 4.442399 2.454692 3.796527 2.829149 0.000000 2.802993 3.763389 5.329123 5.585187 2.890395 5.342378 1.404135 4.362920 2.439650 1.421619 0.000000 1.834690 2.498767 9.363015 9.589395 6.937196 9.442062 2.788605 8.388485 2.977570 5.210150 4.101471 0.000000 2.843073 1.419948 9.396565 9.579866 7.237546 9.581451 2.981911 8.706310 2.464864 5.164893 4.367819 1.413779 0.000000 4.155291 2.390853 6.318069 6.429312 4.879608 6.645570 2.453650 6.211248 1.409036 2.455565 2.825501 4.361745 3.674450 0.000000 4.661255 3.694296 4.979015 5.028446 3.699945 5.262459 2.826271 4.930482 2.437291 1.419368 2.448633 5.301554 4.872200 1.408633 0.000000 5.322789 5.720239 3.075781 3.088438 1.307521 2.975694 3.813955 2.425087 4.307825 1.478784 2.527707 6.569917 6.621892 3.802753 2.506057 0.000000 7.866997 8.612019 1.475605 3.704941 3.460724 2.500734 6.729558 3.037719 7.301931 4.827569 5.518219 9.408179 9.567637 6.814680 5.603674 3.745056 0.000000 9.686240 9.653762 2.873731 1.482379 4.583148 2.448241 8.116106 3.786417 8.317845 5.670133 6.886701 10.849056 10.723408 7.360029 5.975636 4.365558 4.270456 0.000000 2.806615 3.766942 10.635201 10.804983 8.072504 10.636251 4.109390 9.488903 4.371522 6.515673 5.332927 1.412343 2.438509 5.736426 6.672357 7.820247 10.637902 12.107189 0.000000 4.155406 2.393215 10.679643 10.777384 8.572723 10.870142 4.364880 10.033736 3.671910 6.433263 5.731141 2.453795 1.409294 4.668219 5.972869 7.896651 10.902347 11.869983 2.824672 0.000000 4.130615 4.234507 11.791506 11.889580 9.296004 11.818857 5.205520 10.727870 5.155119 7.568376 6.502873 2.450955 2.817324 6.425820 7.521945 8.933656 11.858229 13.143766 1.413214 2.446788 0.000000 4.664525 3.700046 11.811261 11.877475 9.517707 11.925013 5.308385 10.973459 4.873974 7.533048 6.670261 2.832169 2.439856 5.977129 7.221637 8.967375 11.977136 13.035389 2.447890 1.411609 1.414174 0.000000 9.114659 10.091885 2.529350 4.413947 4.555732 3.112701 8.109821 3.737851 8.775760 6.258949 6.860569 10.739337 10.992349 8.333708 7.106669 5.082322 1.539240 4.755609 11.912080 12.348348 13.179098 13.377876 0.000000 10.228128 9.900299 4.266726 2.421365 5.441668 3.741025 8.582098 4.820663 8.631363 6.182366 7.452331 11.203798 10.969794 7.577380 6.273781 5.047207 5.714575 1.527122 12.440730 12.007495 13.376253 13.177314 6.278178 0.000000 8.948429 9.754788 2.116336 2.098892 3.522496 1.118494 7.725054 2.185480 8.345831 5.526341 6.344422 10.434863 10.636376 7.760225 6.380032 4.059324 2.808135 2.656207 11.592707 11.940455 12.808104 12.967149 2.821175 4.014188 0.000000 7.252259 8.392245 3.441523 2.553440 2.099954 2.147138 6.185649 1.108860 6.994585 4.300921 4.807098 8.690213 9.045572 6.669877 5.415993 3.001699 4.084136 3.923633 9.714950 10.333873 10.933619 11.214689 4.611386 4.710997 2.536473 0.000000 7.059458 8.490768 2.926063 3.356065 2.084448 2.169252 6.171032 1.107560 7.105628 4.467064 4.788608 8.697396 9.147149 6.908064 5.698678 3.233396 2.897726 4.572864 9.736197 10.515817 11.038862 11.391257 3.283845 5.738794 2.397072 1.769807 0.000000 2.947987 4.678302 5.284069 5.584049 2.547147 5.142499 2.185471 3.936905 3.444032 2.162889 1.095109 4.529378 5.075829 3.920231 3.429430 2.717833 5.318850 6.974641 5.597616 6.458324 6.881398 7.248999 6.509479 7.655104 6.034927 4.339881 4.168962 0.000000 4.998469 2.560193 7.004610 7.067548 5.853803 7.408504 3.432227 7.121326 2.155099 3.458035 3.918739 4.884385 3.917830 1.093728 2.192891 4.696559 7.569579 7.846901 6.205745 4.630737 6.686137 6.013226 9.102839 7.933652 8.525686 7.571389 7.866666 5.013631 0.000000 5.756749 4.562971 4.672745 4.589520 4.016878 5.027991 3.922261 5.012313 3.430321 2.180290 3.442517 6.348422 5.814714 2.173124 1.096008 2.713818 5.500627 5.319623 7.717287 6.815239 8.505502 8.110636 6.986713 5.510805 6.133257 5.492351 5.879740 4.331371 2.532259 0.000000 6.285345 6.260496 2.631761 2.396995 2.121022 2.643792 4.655907 2.692653 4.888597 2.202329 3.490329 7.404947 7.294236 4.086227 2.680270 1.105053 3.658636 3.476549 8.696597 8.496505 9.735973 9.647298 4.989267 4.100625 3.757635 3.234982 3.638661 3.807542 4.794401 2.419406 0.000000 6.931062 7.972942 2.125576 4.036962 2.835359 2.778065 5.941162 2.701504 6.667026 4.275258 4.729523 8.546513 8.821635 6.370883 5.240895 3.322607 1.109592 4.908144 9.726113 10.189626 10.986883 11.194469 2.196117 6.269956 3.228086 3.792379 2.392665 4.405391 7.227019 5.354894 3.568664 0.000000 8.013301 8.486566 2.037522 4.369165 4.155308 3.375782 6.835482 3.989630 7.256115 5.026001 5.762667 9.472209 9.522882 6.706257 5.587710 4.163309 1.103266 4.751336 10.746847 10.818706 11.915077 11.946583 2.182194 6.142820 3.762925 5.057064 3.936863 5.718590 7.362415 5.426103 3.991510 1.789429 0.000000 10.416932 10.605980 3.214297 2.120954 5.102597 2.649966 8.934093 4.036093 9.243939 6.516794 7.643975 11.677532 11.636926 8.354147 6.954593 5.126863 4.409681 1.112610 12.907475 12.822151 13.995517 13.956556 4.522091 2.193027 2.366774 4.102889 4.625039 7.603487 8.890458 6.360099 4.357983 5.120336 4.993595 0.000000 9.694897 9.477777 2.567245 2.119458 4.814751 2.752501 8.079277 4.188151 8.180340 5.636397 6.913100 10.837304 10.631978 7.153078 5.798545 4.432876 3.917899 1.105511 12.149472 11.768525 13.165135 12.990842 4.509110 2.194594 3.067043 4.576369 4.910850 7.094401 7.568418 5.062059 3.463034 4.692795 4.158313 1.799109 0.000000 2.916105 4.662794 10.812223 11.004731 8.131030 10.738776 4.504640 9.490443 5.053810 6.860966 5.563633 2.171412 3.429814 6.438008 7.222204 8.054359 10.730379 12.365238 1.095387 3.920022 2.180941 3.442316 11.914935 12.765948 11.633821 9.680090 9.634939 5.614956 7.026034 8.296783 9.007473 9.757778 10.913007 13.097758 12.460647 0.000000 4.998441 2.561688 10.858897 10.927306 8.966149 11.117202 4.886422 10.409858 3.913640 6.692035 6.199834 3.431459 2.156198 4.628887 6.007243 8.156303 11.161091 11.920196 3.918189 1.093985 3.450522 2.195369 12.648684 11.978322 12.212873 10.731105 10.966003 7.042117 4.335413 6.719373 8.631782 10.534435 11.007269 12.918366 11.763103 5.013443 0.000000 4.978858 5.329040 12.765401 12.838869 10.190297 12.746802 6.198228 11.599119 6.229627 8.567922 7.452339 3.439173 3.911995 7.507505 8.578982 9.899746 12.801293 14.121408 2.173966 3.441306 1.094691 2.182965 14.085131 14.349680 13.711571 11.763730 11.868704 7.743248 7.771777 9.569683 10.731938 11.897962 12.887627 14.951913 14.176032 2.506497 4.363662 0.000000 5.758906 4.565187 12.798567 12.819729 10.549605 12.922638 6.352394 12.002505 5.812660 8.512913 7.712210 3.926918 3.430376 6.815316 8.106520 9.954682 12.997691 13.942000 3.442303 2.172937 2.182422 1.094769 14.415903 14.018606 13.976321 12.227236 12.448943 8.320402 6.721006 8.938302 10.588958 12.238602 12.939973 14.887693 13.887170 4.350810 2.531246 2.521414 0.000000 9.276169 10.401532 3.462951 5.471204 5.205805 4.136969 8.427803 4.548593 9.142372 6.805780 7.255765 10.944819 11.255991 8.809036 7.675792 5.771371 2.175688 5.844156 12.080732 12.621951 13.366718 13.613773 1.106023 7.366441 3.883078 5.457000 3.931082 6.855286 9.591268 7.644353 5.798327 2.549013 2.494613 5.616622 5.535583 12.039486 12.957946 14.248499 14.660052 0.000000 10.021266 10.767950 2.760758 4.505758 5.304487 3.418723 8.901793 4.396826 9.453695 6.904197 7.656374 11.587410 11.748277 8.876188 7.610020 5.680580 2.188502 4.490584 12.802276 13.075357 14.035923 14.160681 1.104411 6.005932 2.981016 5.187594 4.114345 7.397306 9.561364 7.339374 5.384586 3.113303 2.548441 4.132912 4.139645 12.857606 13.305727 14.969704 15.178299 1.790140 0.000000 9.189977 10.396646 2.896964 4.287103 4.402585 2.927570 8.261388 3.346304 9.042281 6.425509 6.944299 10.861326 11.211713 8.669139 7.410302 5.156189 2.209990 4.760299 11.972446 12.586216 13.274204 13.554964 1.105208 6.242066 2.378566 4.045603 2.724443 6.461575 9.503487 7.346929 5.151357 2.549821 3.115874 4.390731 4.769133 11.901790 12.947851 14.141487 14.609208 1.782702 1.793098 0.000000 11.242990 10.770909 4.955109 3.395096 6.473266 4.593901 9.564062 5.805408 9.536977 7.155049 8.463122 12.187583 11.890513 8.413629 7.141236 6.049013 6.359750 2.173379 13.445928 12.893743 14.352421 14.097192 6.805066 1.105375 4.727019 5.734787 6.663815 8.699191 8.679947 6.293356 5.053062 7.038330 6.692814 2.546469 2.542614 13.802574 12.804474 15.340251 14.913249 7.879631 6.366713 6.832863 0.000000 9.656549 9.067506 4.433460 2.669945 5.292325 4.057898 7.945059 4.971452 7.856633 5.603079 6.924794 10.498595 10.165948 6.734742 5.501307 4.662669 5.908459 2.174562 11.749754 11.141355 12.614900 12.336271 6.709092 1.103843 4.588172 4.917322 5.985715 7.266239 7.006595 4.672724 3.668891 6.371674 6.234176 3.108294 2.541463 12.147445 11.054834 13.603399 13.140855 7.762859 6.529461 6.763252 1.791383 0.000000 10.383475 10.240138 4.836517 2.676090 5.559863 3.992958 8.814190 4.850100 8.958413 6.488979 7.656650 11.365470 11.213002 7.997296 6.707569 5.328879 6.244953 2.179242 12.534246 12.248929 13.481024 13.350108 6.718257 1.103591 4.157847 4.489187 5.759469 7.767564 8.414542 6.052230 4.523905 6.693579 6.817272 2.537823 3.110109 12.803313 12.275856 14.412412 14.194483 7.820904 6.524462 6.504621 1.794136 1.788318 0.000000 0.5448743 0.0746590 0.0701342 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= 270 271 271 271 271 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 13859 LenP2D= 42088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.10D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 268 268 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1413.18981942987 -1413.25880342826 -0.068983998389 -1413.52193852217 -0.263135093908 -1413.54747750890 -0.025538986730 -1413.62554759345 -0.078070084552 -1413.62877268317 -0.003225089721 -1413.62928815527 -0.000515472106 -1413.62942289309 -0.000134737811 -1413.62943912750 -0.000016234410 -1413.62974896191 -0.000309834411 -1413.62975318902 -0.000004227112 -1413.62975117714 0.000002011881 -1413.62975387197 -0.000002694833 -1413.62975390468 -0.000000032707 -1413.62975390593 -0.000000001251 -1413.62975390614 -0.000000000207 -1413.62975390617 -0.000000000035 -1413.62975390615 0.000000000018 -1413.62975391 18 1.408815155225e+03 -7.458257509385e+03 2.563632884500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98079763e-01 -6.48091271e-01 -9.47008574e-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 38 39 40 41 42 43 44 45 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011971307 0.031660693 -0.040209804 0.000942304 -0.003456976 0.003972706 0.002233816 -0.004207376 0.007822474 -0.001689785 0.015885709 0.003741747 -0.006197400 0.006490388 -0.006692851 0.008760815 0.005227983 0.008447481 -0.014059903 -0.007602401 0.010167620 -0.006035212 0.007382309 -0.015995195 -0.006624966 -0.013885554 0.017554672 -0.014107755 -0.000141632 0.001752826 -0.001635614 0.003208071 -0.004633150 0.014759099 -0.005564461 0.006810523 0.015981021 -0.008825908 0.010516031 -0.000316180 0.001927145 -0.002777613 -0.006736162 -0.003318201 0.006381437 0.012844729 -0.007051807 0.010691947 0.007020576 -0.010495313 0.001843513 0.007052744 0.001116090 0.003074404 0.004178381 0.003860855 -0.004897285 -0.001446240 0.002490159 -0.003080614 0.008673636 0.003336450 -0.004496096 0.013631569 -0.002831471 0.003087298 -0.004746402 -0.003983399 -0.005821570 -0.002708105 0.000572433 0.007029604 -0.004812603 0.003810019 -0.004470124 -0.000790615 -0.007499246 -0.001810819 -0.000239226 0.001000187 0.004465202 -0.001498497 -0.001141513 0.001381222 0.003143417 -0.001209478 0.001294693 -0.003230442 -0.000692280 0.001280290 -0.000375886 0.002406604 -0.004167916 0.002382547 -0.001934126 -0.004477013 -0.000925603 -0.000315119 -0.008942878 -0.006295061 -0.002375648 0.000307429 -0.004034348 -0.001639060 0.002493514 -0.001406154 0.001509100 -0.001835070 -0.001669005 -0.001976170 0.002560680 0.003259121 0.001770582 -0.002314924 0.003262653 -0.000707826 0.000783351 0.001493774 -0.003453683 -0.004611338 -0.001161748 -0.002417194 0.004290485 -0.002182144 0.005940525 -0.003082366 -0.003598839 -0.003547489 0.004824518 0.003738509 -0.002200007 -0.000369754 -0.002863511 0.002878033 -0.001889290 0.040209804 0.007438502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.64931140002 -1413.64941337093 -0.000101970907 -1413.64941239144 0.000000979484 -1413.64941401578 -0.000001624338 -1413.64955379902 -0.000139783236 -1413.64955735604 -0.000003557026 -1413.64955618362 0.000001172429 -1413.64955756653 -0.000001382912 -1413.64955759962 -0.000000033094 -1413.64955760009 -0.000000000472 -1413.64955760042 -0.000000000322 -1413.64955760035 0.000000000063 -1413.64955760039 -0.000000000042 -1413.64955760 13 1.407582968038e+03 -7.380037404214e+03 2.525305900392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106869 -18.814198 -18.768819 -18.761935 -13.988062 -9.996892 -9.980035 -9.979224 -9.949426 -9.948726 -9.945643 -9.942144 -9.929962 -9.925857 -9.919183 -9.915576 -9.915273 -9.914864 -9.913922 -9.913509 -9.913461 -9.911453 -9.894798 -9.887111 -7.708202 -5.731383 -5.726677 -5.717039 -0.995957 -0.964798 -0.907652 -0.834508 -0.796385 -0.793543 -0.739686 -0.713333 -0.701255 -0.691178 -0.680205 -0.676942 -0.655281 -0.635023 -0.600082 -0.580651 -0.569276 -0.559005 -0.555109 -0.536292 -0.515027 -0.507264 -0.487690 -0.465796 -0.455657 -0.452494 -0.438342 -0.429409 -0.422632 -0.411807 -0.405321 -0.400307 -0.397944 -0.395526 -0.392026 -0.387657 -0.380203 -0.379198 -0.368914 -0.350848 -0.343674 -0.342940 -0.340640 -0.335456 -0.334573 -0.328226 -0.327050 -0.319351 -0.313454 -0.312671 -0.310930 -0.287993 -0.284529 -0.276750 -0.269631 -0.261905 -0.239621 -0.228837 -0.220204 -0.218242 -0.206295 -0.185885 -0.176351 -0.075375 -0.049413 -0.046570 -0.032967 -0.005740 0.010591 0.013042 0.054905 0.066807 0.074868 0.085693 0.093139 0.094025 0.102156 0.103749 0.109062 0.111296 0.116471 0.125553 0.128531 0.131661 0.132760 0.138341 0.143343 0.148305 0.152581 0.154765 0.157832 0.165979 0.169538 0.174099 0.178208 0.179869 0.184732 0.188522 0.192857 0.197240 0.201371 0.210791 0.212689 0.216193 0.225001 0.229528 0.233999 0.241544 0.255522 0.258114 0.262285 0.264804 0.268402 0.277919 0.279634 0.282955 0.285739 0.289987 0.297783 0.306370 0.309385 0.317907 0.322556 0.325339 0.328199 0.332038 0.336136 0.339656 0.341240 0.344899 0.350896 0.356560 0.362328 0.366454 0.368249 0.370109 0.374588 0.378522 0.385099 0.395592 0.396540 0.402200 0.403936 0.410032 0.411639 0.424225 0.430659 0.433116 0.433209 0.442381 0.447613 0.451747 0.460505 0.465254 0.473475 0.482725 0.485669 0.508188 0.519758 0.527600 0.545320 0.551718 0.565658 0.576817 0.582764 0.590034 0.607384 0.610071 0.614720 0.627299 0.638728 0.650345 0.660074 0.677572 0.699934 0.704037 0.721000 0.739626 0.750841 0.788255 0.811897 0.821747 0.825882 0.840840 0.852778 0.864636 0.870350 0.875228 0.887353 0.917983 0.919860 0.928761 0.934025 0.935769 0.941643 0.948296 0.965334 0.967612 0.974498 0.986746 0.994775 1.004513 1.011320 1.044068 1.057334 1.065044 1.068007 1.077738 1.078220 1.097514 1.100734 1.112894 1.120860 1.139309 1.144153 1.154253 1.170023 1.186595 1.197776 1.211492 1.247088 1.252119 1.266810 1.279097 1.287412 1.298277 1.338931 1.396030 1.445784 1.480512 1.610674 1.680764 1.751992 1.844583 5.114490 5.150942 5.261050 7.511560 22.264626 22.297488 22.448073 22.499115 22.508587 22.531261 22.542428 22.559677 22.576456 22.601396 22.613673 22.620873 22.632659 22.650643 22.656414 22.695648 22.720471 22.767788 22.789655 31.555779 41.522842 41.544114 41.575875 191.782902 121.095884 29.115581 29.117070 29.117475 22.046625 15.961052 15.955889 15.955979 15.954448 15.953969 15.960154 15.959829 15.953866 15.956301 15.955152 15.953660 15.954603 15.956088 15.954023 15.956207 15.954825 15.953436 15.956975 15.956649 18.392435 17.452335 17.459726 17.473418 2.539812 2.369851 2.617839 1.910700 1.562687 1.682109 1.784734 1.648682 1.615887 1.648014 1.576945 1.634096 1.687920 1.947420 1.726550 1.669703 1.538315 1.523730 1.520402 1.592478 1.657254 1.405052 1.635224 1.277981 1.377756 1.295411 1.361933 1.431782 1.406071 1.107725 1.349493 1.292789 1.355520 1.319441 1.276263 1.246647 1.376507 1.318044 1.294931 1.504854 1.211419 1.097031 1.468145 1.203863 1.448910 1.624585 1.506775 1.380481 1.550694 1.350972 1.436808 1.581448 1.837132 1.988182 1.848950 1.548355 1.167444 1.376149 2.110091 2.210493 1.533026 1.921079 1.867244 1.606343 1.487434 1.439323 1.620857 1.967359 2.357223 1.978121 2.030122 1.834689 1.342735 2.414689 1.831325 1.362455 1.128988 1.522179 1.796162 1.386930 1.480763 1.329855 1.226237 1.235863 1.140588 1.268051 1.464444 1.439116 1.396062 1.465982 1.413107 1.595995 1.165378 1.177834 1.471520 1.314664 1.582742 1.281014 1.344723 1.413093 1.531446 1.523772 1.614807 1.273722 1.215556 1.783858 1.228150 1.377812 1.528595 1.335313 1.322150 1.351178 1.536796 1.391750 1.431390 1.495623 1.537491 1.524249 1.387912 1.560201 1.527863 1.623992 1.670576 1.599091 1.581561 1.436195 1.646029 1.556576 1.426789 1.627097 1.732210 1.938790 1.807708 1.766024 2.108747 1.882242 1.907168 1.974812 1.800253 1.863862 1.907191 1.897841 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0.27006 0.50834 0.26245 0.51185 0.27429 0.50807 0.28670 0.50873 0.26358 0.50909 0.26488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.237566 -0.296425 -0.279183 -0.287806 -0.044617 0.053164 -0.295350 -0.536341 0.435184 0.457954 -0.441981 -0.286583 0.427896 -0.363907 -0.391098 -0.318554 -0.260266 -0.211350 -0.274068 -0.355840 -0.240408 -0.213410 -0.677767 -0.678667 0.183339 0.252290 0.212623 0.293021 0.260049 0.239465 0.256003 0.215472 0.221036 0.181296 0.229335 0.245774 0.260320 0.233060 0.234212 0.222546 0.229213 0.213854 0.205231 0.227694 0.226023 0.00000 -9.16590516e-01 -1.65115566e-01 1.03027524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3297 -0.4197 0.2619 2.3817 -109.0669 -150.4366 -139.8670 8.4357 4.4299 -3.5637 24.0566 -17.3131 -6.7435 8.4357 4.4299 -3.5637 -40.0189 2.0817 133.0883 -22.5670 40.7151 30.2577 -34.4109 -5.3957 30.0184 -31.4816 -14648.5536 -961.6831 -2149.7577 -393.9416 636.7691 -780.8500 55.8626 598.4370 10.5895 -2978.7816 -2939.3401 -493.1115 -116.7116 212.2999 -179.6846 0 -1413.6495576 3.527E-9 1.289E-5 17.8854942,-12.8718672,-5.013627,6.271767,3.2935572,-2.649502 C01 [X(C19H21N1O3S1)] -0.9165905 -0.1651156 0.1030275 @ -0.000001380 -0.000002788 0.000006379 0.000006666 -0.000036754 -0.000002257 0.000019828 0.000003388 -0.000057700 0.000003842 0.000013043 0.000023480 -0.000021535 0.000024539 -0.000012153 -0.000013817 0.000013728 -0.000000808 -0.000026325 -0.000009930 0.000010076 0.000019005 -0.000025318 0.000006050 -0.000003298 0.000014246 -0.000015195 -0.000006124 -0.000005720 0.000016418 0.000027372 0.000015100 -0.000022102 0.000030268 0.000004480 0.000008705 -0.000014503 0.000018081 -0.000015353 0.000006546 -0.000002744 0.000008838 -0.000013550 -0.000001026 -0.000010953 0.000010607 -0.000025262 0.000017549 -0.000004175 0.000006966 0.000039316 -0.000012745 -0.000004687 0.000015209 -0.000028796 0.000003359 -0.000015114 0.000004570 -0.000007566 0.000014599 0.000016441 -0.000010434 0.000014441 0.000004173 0.000004906 -0.000015655 -0.000010553 0.000039025 -0.000002052 0.000010734 -0.000004373 -0.000000671 -0.000001749 -0.000004792 -0.000015612 -0.000005571 -0.000002109 0.000005465 -0.000005053 -0.000006938 -0.000004145 -0.000007662 -0.000002808 0.000005109 -0.000001339 -0.000003060 -0.000003293 0.000001810 -0.000000773 0.000002267 0.000001284 0.000007070 -0.000000762 -0.000005046 0.000012992 0.000003389 0.000001365 -0.000011233 -0.000008944 0.000003246 0.000010470 0.000001665 0.000004349 -0.000002700 -0.000002535 0.000005480 -0.000000063 0.000005255 0.000001553 -0.000002455 -0.000004086 -0.000001161 -0.000000622 -0.000001714 0.000000401 -0.000005102 0.000002082 0.000003920 -0.000002151 0.000002829 0.000004436 -0.000000228 0.000001704 -0.000000083 0.000000736 -0.000002379 -0.000000624 -0.000000442 0.000001893 -0.000002719 -0.000007607 -0.000001817 -0.000000088 -0.000002443 0.000002581 322.27319999999975 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,15,14,11,16,8,10,13,9,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:45SOOON2CC3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s6;s2s7;;s7s10;s1;s2s12;s9;s10s14;s5s10;s3;s4;s12;s13;s19;s20s21;s17;s18;s6;s8;s8;s11;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290850 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27319999999975 0 1 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,15,14,11,16,8,10,13,9,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:45SOOON2CC3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s6;s2s7;;s7s10;s1;s2s12;s9;s10s14;s5s10;s3;s4;s12;s13;s19;s20s21;s17;s18;s6;s8;s8;s11;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10014.inp" -scrdir="/scratch/" chk=000290850-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 000290850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000248 0.000059 0.091768 0.025700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.186855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2033.4989687853 290 672 290 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,15,14,11,16,8,10,13,9,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:45SOOON2CC3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s6;s2s7;;s7s10;s1;s2s12;s9;s10s14;s5s10;s3;s4;s12;s13;s19;s20s21;s17;s18;s6;s8;s8;s11;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.186751 0.000000 7.960160 8.366457 0.000000 8.362686 8.609029 2.337917 0.000000 5.466069 6.518355 3.067274 3.165553 0.000000 8.018930 8.668327 1.474523 1.438979 2.619233 0.000000 1.837641 2.501747 6.587498 6.872944 4.293604 6.703606 0.000000 6.881644 7.969329 2.538453 2.425633 1.473378 1.548286 5.766550 0.000000 2.844439 1.415803 7.011209 7.229168 5.113970 7.261866 1.418425 6.558630 0.000000 4.137614 4.242281 4.348856 4.478474 2.425969 4.442398 2.454693 3.796527 2.829149 0.000000 2.802993 3.763389 5.329123 5.585188 2.890395 5.342378 1.404135 4.362920 2.439651 1.421620 0.000000 1.834690 2.498767 9.363015 9.589395 6.937196 9.442062 2.788605 8.388484 2.977569 5.210150 4.101471 0.000000 2.843073 1.419948 9.396564 9.579866 7.237546 9.581451 2.981910 8.706309 2.464863 5.164893 4.367818 1.413778 0.000000 4.155291 2.390852 6.318068 6.429313 4.879607 6.645570 2.453650 6.211247 1.409036 2.455565 2.825501 4.361744 3.674450 0.000000 4.661255 3.694296 4.979014 5.028446 3.699944 5.262459 2.826271 4.930481 2.437292 1.419368 2.448633 5.301554 4.872200 1.408634 0.000000 5.322789 5.720239 3.075781 3.088438 1.307520 2.975693 3.813956 2.425086 4.307826 1.478785 2.527708 6.569917 6.621892 3.802753 2.506057 0.000000 7.866998 8.612018 1.475606 3.704941 3.460724 2.500735 6.729559 3.037720 7.301931 4.827569 5.518220 9.408179 9.567636 6.814680 5.603674 3.745057 0.000000 9.686241 9.653762 2.873731 1.482379 4.583148 2.448241 8.116107 3.786418 8.317846 5.670133 6.886702 10.849057 10.723408 7.360029 5.975636 4.365559 4.270457 0.000000 2.806615 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4.036962 2.835359 2.778065 5.941163 2.701504 6.667026 4.275258 4.729523 8.546512 8.821634 6.370882 5.240894 3.322606 1.109593 4.908145 9.726112 10.189626 10.986882 11.194468 2.196118 6.269956 3.228086 3.792379 2.392664 4.405391 7.227019 5.354894 3.568664 0.000000 8.013301 8.486566 2.037522 4.369166 4.155308 3.375782 6.835482 3.989630 7.256116 5.026000 5.762667 9.472209 9.522882 6.706257 5.587710 4.163309 1.103266 4.751336 10.746847 10.818707 11.915077 11.946583 2.182194 6.142821 3.762925 5.057065 3.936863 5.718591 7.362415 5.426104 3.991510 1.789430 0.000000 10.416932 10.605979 3.214297 2.120953 5.102596 2.649966 8.934093 4.036093 9.243939 6.516794 7.643975 11.677531 11.636925 8.354147 6.954592 5.126863 4.409681 1.112609 12.907474 12.822150 13.995516 13.956555 4.522091 2.193028 2.366774 4.102888 4.625038 7.603487 8.890457 6.360099 4.357982 5.120335 4.993594 0.000000 9.694897 9.477776 2.567245 2.119458 4.814750 2.752501 8.079276 4.188151 8.180340 5.636396 6.913100 10.837304 10.631977 7.153078 5.798544 4.432875 3.917899 1.105511 12.149472 11.768525 13.165134 12.990841 4.509110 2.194595 3.067043 4.576369 4.910850 7.094401 7.568418 5.062059 3.463034 4.692795 4.158313 1.799109 0.000000 2.916104 4.662794 10.812223 11.004731 8.131030 10.738775 4.504640 9.490443 5.053809 6.860967 5.563633 2.171412 3.429814 6.438007 7.222204 8.054359 10.730379 12.365238 1.095386 3.920021 2.180941 3.442316 11.914936 12.765949 11.633821 9.680091 9.634939 5.614956 7.026034 8.296783 9.007473 9.757777 10.913007 13.097757 12.460646 0.000000 4.998441 2.561688 10.858896 10.927306 8.966149 11.117202 4.886421 10.409857 3.913639 6.692035 6.199833 3.431459 2.156198 4.628887 6.007243 8.156303 11.161091 11.920196 3.918189 1.093985 3.450522 2.195370 12.648684 11.978322 12.212873 10.731105 10.966003 7.042117 4.335413 6.719373 8.631782 10.534435 11.007269 12.918365 11.763103 5.013444 0.000000 4.978858 5.329040 12.765401 12.838869 10.190297 12.746802 6.198228 11.599119 6.229627 8.567923 7.452340 3.439174 3.911996 7.507505 8.578982 9.899746 12.801293 14.121408 2.173966 3.441306 1.094691 2.182965 14.085132 14.349681 13.711571 11.763730 11.868704 7.743248 7.771777 9.569682 10.731938 11.897962 12.887628 14.951913 14.176032 2.506497 4.363662 0.000000 5.758905 4.565187 12.798566 12.819729 10.549604 12.922638 6.352393 12.002504 5.812660 8.512912 7.712210 3.926918 3.430376 6.815316 8.106520 9.954682 12.997691 13.942000 3.442303 2.172937 2.182422 1.094769 14.415903 14.018606 13.976321 12.227236 12.448943 8.320402 6.721006 8.938301 10.588957 12.238601 12.939973 14.887693 13.887169 4.350810 2.531246 2.521413 0.000000 9.276170 10.401531 3.462951 5.471204 5.205805 4.136969 8.427803 4.548593 9.142373 6.805780 7.255765 10.944819 11.255991 8.809036 7.675792 5.771371 2.175688 5.844156 12.080732 12.621951 13.366718 13.613773 1.106022 7.366441 3.883077 5.456999 3.931081 6.855286 9.591268 7.644353 5.798326 2.549013 2.494613 5.616621 5.535582 12.039487 12.957946 14.248499 14.660051 0.000000 10.021266 10.767950 2.760758 4.505759 5.304488 3.418723 8.901794 4.396827 9.453696 6.904197 7.656374 11.587410 11.748277 8.876188 7.610020 5.680580 2.188502 4.490584 12.802277 13.075357 14.035923 14.160681 1.104411 6.005933 2.981015 5.187594 4.114344 7.397307 9.561365 7.339375 5.384586 3.113303 2.548441 4.132912 4.139645 12.857606 13.305727 14.969705 15.178299 1.790139 0.000000 9.189977 10.396646 2.896964 4.287103 4.402586 2.927570 8.261388 3.346304 9.042281 6.425509 6.944299 10.861326 11.211712 8.669138 7.410302 5.156189 2.209990 4.760299 11.972446 12.586216 13.274204 13.554964 1.105208 6.242067 2.378566 4.045603 2.724443 6.461576 9.503487 7.346930 5.151357 2.549821 3.115874 4.390730 4.769133 11.901790 12.947851 14.141487 14.609208 1.782702 1.793098 0.000000 11.242991 10.770909 4.955110 3.395096 6.473266 4.593901 9.564062 5.805409 9.536978 7.155049 8.463122 12.187583 11.890513 8.413629 7.141236 6.049013 6.359751 2.173378 13.445928 12.893744 14.352421 14.097192 6.805066 1.105375 4.727020 5.734787 6.663815 8.699192 8.679948 6.293357 5.053063 7.038331 6.692814 2.546469 2.542615 13.802574 12.804474 15.340251 14.913249 7.879630 6.366714 6.832864 0.000000 9.656550 9.067506 4.433460 2.669945 5.292325 4.057898 7.945060 4.971452 7.856634 5.603079 6.924795 10.498595 10.165948 6.734743 5.501308 4.662669 5.908460 2.174562 11.749754 11.141355 12.614900 12.336271 6.709093 1.103843 4.588172 4.917322 5.985715 7.266240 7.006596 4.672725 3.668892 6.371674 6.234176 3.108294 2.541463 12.147446 11.054834 13.603400 13.140855 7.762859 6.529461 6.763253 1.791382 0.000000 10.383476 10.240138 4.836518 2.676090 5.559863 3.992958 8.814191 4.850100 8.958414 6.488979 7.656650 11.365470 11.213002 7.997297 6.707569 5.328879 6.244954 2.179242 12.534246 12.248929 13.481024 13.350108 6.718257 1.103591 4.157848 4.489187 5.759470 7.767564 8.414542 6.052230 4.523905 6.693580 6.817272 2.537824 3.110110 12.803314 12.275855 14.412412 14.194483 7.820903 6.524462 6.504621 1.794136 1.788318 0.000000 C19H21NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27319999999975 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,15,14,11,16,8,10,13,9,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:45SOOON2CC3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1;s5s6;s2s7;;s7s10;s1;s2s12;s9;s10s14;s5s10;s3;s4;s12;s13;s19;s20s21;s17;s18;s6;s8;s8;s11;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5448742 0.0746590 0.0701342 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= 18145 NPrTT= 91517 LenC2= 13859 LenP2D= 42088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.10D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 268 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1413.24470580402 -1413.29817679855 -0.053470994528 -1413.54521723468 -0.247040436131 -1413.56986440371 -0.024647169029 -1413.64578954114 -0.075925137427 -1413.64870638436 -0.002916843226 -1413.64928240802 -0.000576023661 -1413.64941539280 -0.000132984774 -1413.64943827142 -0.000022878621 -1413.64954219714 -0.000103925725 -1413.64954206930 0.000000127847 -1413.64954273251 -0.000000663216 -1413.64954296724 -0.000000234726 -1413.64954299130 -0.000000024068 -1413.64954299215 -0.000000000849 -1413.64954299251 -0.000000000358 -1413.64954299250 0.000000000011 -1413.64954299250 0.000000000006 -1413.64954299 18 1.407582990302e+03 -7.380037619196e+03 2.525306117117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564517. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 8.36D+02 1.42D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.44D+02 2.03D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D+00 1.91D-01. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 9.06D-04 2.75D-03. 90 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.19D-07 2.44D-05. 14 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.74D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.35D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.028 10.951 219.966 2.045 34.664 157.632 648.152 38.987 441.384 19.411 128.022 297.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4465.700S 2018-04-11T23:44:59.000+02:00 -88.10686 -18.81420 -18.76881 -18.76192 -13.98806 -9.99689 -9.98005 -9.97922 -9.94941 -9.94874 -9.94564 -9.94215 -9.92996 -9.92586 -9.91918 -9.91558 -9.91527 -9.91487 -9.91393 -9.91351 -9.91347 -9.91145 -9.89480 -9.88711 -7.70819 -5.73137 -5.72667 -5.71703 -0.99596 -0.96479 -0.90765 -0.83451 -0.79639 -0.79354 -0.73969 -0.71333 -0.70125 -0.69118 -0.68020 -0.67694 -0.65528 -0.63502 -0.60008 -0.58065 -0.56928 -0.55900 -0.55511 -0.53629 -0.51503 -0.50727 -0.48769 -0.46580 -0.45566 -0.45250 -0.43834 -0.42941 -0.42263 -0.41181 -0.40532 -0.40031 -0.39795 -0.39552 -0.39203 -0.38766 -0.38020 -0.37920 -0.36891 -0.35085 -0.34367 -0.34294 -0.34064 -0.33546 -0.33457 -0.32822 -0.32705 -0.31935 -0.31345 -0.31267 -0.31093 -0.28799 -0.28453 -0.27675 -0.26963 -0.26190 -0.23962 -0.22884 -0.22019 -0.21824 -0.20629 -0.18588 -0.17635 -0.07538 -0.04941 -0.04656 -0.03297 -0.00574 0.01058 0.01304 0.05491 0.06680 0.07487 0.08569 0.09315 0.09403 0.10216 0.10375 0.10906 0.11130 0.11647 0.12555 0.12853 0.13166 0.13277 0.13835 0.14335 0.14830 0.15258 0.15477 0.15783 0.16598 0.16953 0.17410 0.17821 0.17988 0.18474 0.18853 0.19286 0.19724 0.20138 0.21079 0.21270 0.21622 0.22501 0.22955 0.23400 0.24157 0.25552 0.25813 0.26229 0.26481 0.26840 0.27792 0.27963 0.28296 0.28573 0.28999 0.29780 0.30640 0.30938 0.31792 0.32254 0.32535 0.32820 0.33205 0.33613 0.33967 0.34123 0.34491 0.35090 0.35657 0.36233 0.36643 0.36825 0.37010 0.37458 0.37852 0.38507 0.39561 0.39652 0.40219 0.40392 0.41002 0.41163 0.42421 0.43067 0.43310 0.43320 0.44238 0.44757 0.45173 0.46053 0.46527 0.47349 0.48274 0.48565 0.50820 0.51975 0.52760 0.54532 0.55171 0.56564 0.57680 0.58277 0.59002 0.60738 0.61007 0.61472 0.62730 0.63874 0.65034 0.66008 0.67758 0.69997 0.70403 0.72102 0.73964 0.75085 0.78825 0.81188 0.82175 0.82586 0.84083 0.85277 0.86462 0.87035 0.87524 0.88735 0.91799 0.91986 0.92874 0.93402 0.93576 0.94163 0.94831 0.96534 0.96762 0.97450 0.98676 0.99476 1.00452 1.01133 1.04406 1.05733 1.06504 1.06801 1.07774 1.07822 1.09750 1.10073 1.11288 1.12090 1.13931 1.14416 1.15425 1.17002 1.18658 1.19778 1.21148 1.24710 1.25213 1.26681 1.27911 1.28743 1.29828 1.33894 1.39604 1.44577 1.48051 1.61066 1.68077 1.75200 1.84462 5.11451 5.15097 5.26108 7.51158 22.26463 22.29748 22.44807 22.49912 22.50858 22.53126 22.54243 22.55967 22.57645 22.60140 22.61367 22.62087 22.63266 22.65064 22.65641 22.69564 22.72047 22.76779 22.78965 31.55579 41.52285 41.54412 41.57589 191.78291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.237514 -0.296438 -0.279230 -0.287875 -0.044650 0.053221 -0.295309 -0.536406 0.434963 0.457944 -0.442106 -0.286414 0.427920 -0.363885 -0.391024 -0.318451 -0.260312 -0.211242 -0.274045 -0.355798 -0.240430 -0.213409 -0.677770 -0.678667 0.183401 0.252319 0.212635 0.293058 0.260065 0.239441 0.255919 0.215466 0.221035 0.181300 0.229304 0.245774 0.260296 0.233076 0.234220 0.222550 0.229230 0.213858 0.205220 0.227705 0.226026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C C C C C C C C C C 0.237514 -0.296438 -0.279230 -0.287875 -0.044650 0.236622 -0.295309 -0.071452 0.434963 0.457944 -0.149048 -0.286414 0.427920 -0.103820 -0.151583 -0.062532 0.176189 0.199362 -0.028271 -0.095502 -0.007354 0.020811 -0.012132 -0.019715 0.00000 -9.33733512e-01 2.50020250e-02 7.70512674e-02 4.15027976e+02 1.09511737e+01 2.19965980e+02 2.04470215e+00 3.46640108e+01 1.57631953e+02 -8.5234 -2.0425 -0.0015 -0.0004 0.0014 4.4558 15.1537 17.1487 25.4725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5462 15.0962 25.2711 35.8718 41.7478 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