Gaussian 09 GINC-KIMIK2027 CBGUSER 000012933 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 361.73979999999983 0 1 AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13784.inp" -scrdir="/scratch/" chk=000012933.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012933 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 35 32 32 16 16 16 16 14 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 6 7 7 8 8 9 9 9 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 23 4 5 8 19 10 22 10 40 10 41 17 36 17 18 37 12 13 14 24 15 25 26 16 27 28 17 29 30 16 31 32 33 34 35 19 20 21 23 38 22 39 23 1.7311 1.4493 1.4493 1.7091 1.7652 1.6531 1.7912 1.451 0.9721 1.45 0.972 1.4806 1.0282 1.4512 1.3873 1.0142 1.5255 1.5254 1.5187 1.0981 1.5256 1.0944 1.0969 1.5251 1.097 1.0945 1.5235 1.0983 1.0981 1.5297 1.0947 1.0962 1.0962 1.0946 1.0958 1.4035 1.4046 1.3981 1.3983 1.0897 1.391 1.0876 1.3918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 10 10 10 2 2 17 17 17 18 3 3 6 12 12 12 13 13 14 11 11 11 15 15 25 11 11 11 16 16 27 11 11 11 17 17 29 12 12 12 16 16 31 13 13 13 15 15 33 8 8 8 9 9 14 9 9 19 2 2 18 18 18 23 19 19 22 3 3 21 1 1 20 2 2 2 2 2 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 19 8 19 19 22 40 41 17 36 36 18 37 37 6 7 7 13 14 24 14 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 9 14 35 14 35 35 19 20 20 18 21 21 23 38 38 22 39 39 21 23 23 20 22 22 121.751 109.676 106.3372 108.3776 107.9194 100.7169 100.4172 99.544 99.4143 114.8431 116.4916 115.092 122.4448 118.3618 117.8211 110.8371 110.2333 107.362 102.3026 113.2192 109.2079 113.2223 107.9993 110.4835 104.0852 112.9955 111.0094 111.0092 109.6484 108.0585 103.9523 110.9446 112.4334 109.6547 112.0017 107.8472 111.4396 109.181 110.1974 110.3454 109.4336 106.1055 106.1353 111.2747 110.4447 111.8209 109.7645 107.4279 106.079 110.3327 111.3882 109.7366 111.8909 107.4363 112.0261 108.6012 108.7323 109.533 107.9076 110.0282 124.2482 118.8189 116.8902 120.4342 117.322 122.2344 121.4779 119.0129 119.5092 119.4437 119.8357 120.7189 117.2706 122.9219 119.8073 117.3152 122.5429 120.1417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 4 5 5 19 19 4 4 5 5 8 8 22 22 10 10 40 40 41 41 2 2 2 36 36 36 18 18 18 37 37 37 17 17 37 37 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 12 13 13 13 24 24 24 11 11 11 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 9 9 20 20 9 9 19 19 2 2 18 18 18 18 38 38 19 19 39 39 3 3 21 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 8 8 19 19 19 19 19 19 10 10 22 22 10 10 10 10 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 17 36 17 36 17 36 18 21 18 21 18 21 6 7 21 23 3 7 3 6 9 14 35 9 14 35 8 14 35 8 14 35 19 20 19 20 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 16 31 32 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 8 9 35 8 9 35 8 9 35 13 33 34 13 33 34 13 33 34 2 21 2 21 23 38 23 38 22 39 22 39 1 22 1 22 3 23 3 23 1 20 1 20 63.8685 -157.2902 -161.0843 -22.243 -47.9527 90.8886 -95.0562 86.0374 132.7906 -46.1158 19.3103 -159.596 -179.9979 -61.2748 90.0018 -89.8376 108.9291 -11.5158 120.1241 -119.0491 59.4478 -179.4402 -59.7241 -79.9787 41.1333 160.8494 -37.0094 -157.582 82.6469 156.6642 36.0916 -83.6795 7.4292 -175.0264 173.8256 -8.63 39.7821 160.3142 -78.1042 161.9698 -77.4981 44.0835 -74.4787 46.0534 167.635 -40.2371 77.5501 -161.5826 -162.4226 -44.6354 76.2319 74.9082 -167.3046 -46.4373 59.0166 -178.8369 -62.6739 174.8886 -62.9649 53.1981 -63.8313 58.3151 174.4782 -24.2226 -146.0859 94.6939 -146.0802 92.0565 -27.1638 94.5981 -27.2652 -146.4854 25.4161 -93.3743 147.3952 -93.2598 147.9498 28.7193 147.0495 28.2591 -90.9714 57.7722 -179.5943 -61.1319 -63.6997 58.9338 177.3962 179.9046 -57.4618 61.0005 -0.7391 118.4437 -122.3967 120.7748 -120.0424 -0.8827 -120.1021 -0.9193 118.2403 -0.6826 178.1687 -178.2704 0.5809 -178.5323 1.5013 -0.8081 179.2255 178.8689 -1.5896 -0.0163 179.5252 -179.6852 0.4774 0.2809 -179.5564 179.8105 -0.3449 0.2731 -179.8822 0.1269 179.9555 -179.7086 0.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 17391 NPrTT= 85612 LenC2= 13711 LenP2D= 41330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.40D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00451 0.00493 0.00525 0.00569 0.00615 0.00806 0.00916 0.01181 0.01330 0.01591 0.01694 0.01792 0.01994 0.02031 0.02068 0.02112 0.02139 0.02160 0.02185 0.02193 0.02374 0.03322 0.03619 0.03969 0.04083 0.04093 0.04199 0.04300 0.04953 0.04995 0.05164 0.05227 0.05592 0.05686 0.05737 0.06264 0.07072 0.07082 0.07093 0.07267 0.07324 0.07419 0.08449 0.08884 0.09352 0.09533 0.11095 0.11344 0.11798 0.12223 0.12355 0.12774 0.13436 0.13741 0.14776 0.15995 0.16004 0.16036 0.17333 0.17856 0.18746 0.19033 0.19458 0.20489 0.21416 0.22049 0.22846 0.23220 0.23693 0.24363 0.24842 0.25008 0.25509 0.26141 0.27212 0.27439 0.27707 0.28812 0.28944 0.29590 0.29833 0.30277 0.30629 0.31861 0.32751 0.33193 0.33883 0.33899 0.33922 0.34023 0.34055 0.34110 0.34128 0.34228 0.34280 0.34295 0.34310 0.34615 0.34878 0.35145 0.36853 0.37311 0.39784 0.40901 0.41923 0.42998 0.44820 0.45272 0.45959 0.46542 0.47237 0.50320 0.52977 0.55112 0.65762 0.95732 RFO step: Lambda=-1.06601860D-06. 1 2 3 0.00182796 0.00000301 0.00000000 0.00000407 0.00000285 0.00000285 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.42186 3.06046 3.06358 3.55241 3.55602 3.82960 3.41246 2.73510 1.89827 2.86200 1.88358 2.79665 1.96267 2.81403 2.61985 1.92939 2.93342 2.93019 2.91339 2.09389 2.94404 2.08664 2.09757 2.93942 2.09678 2.08916 2.91434 2.09656 2.09961 2.96514 2.08708 2.08798 2.08879 2.08720 2.09395 2.70267 2.69889 2.64697 2.64498 2.06850 2.67952 2.06764 2.69422 2.12174 1.83070 1.94165 1.89303 1.90813 1.72350 1.71257 1.88345 1.80182 1.88772 1.86785 1.98744 2.16626 2.05226 2.06138 1.80909 1.80267 1.81759 1.79205 2.00380 1.89154 1.97287 1.90915 1.89073 1.82551 1.97122 1.90535 1.95819 1.92418 1.87915 1.82369 1.90622 1.97047 1.92299 1.96629 1.87400 1.97596 1.92476 1.90138 1.90178 1.88288 1.87392 1.85165 1.94377 1.92431 1.95497 1.92560 1.86456 1.84522 1.92405 1.94755 1.92499 1.95738 1.86566 1.95573 1.92169 1.84337 1.91892 1.91289 1.90956 2.15839 2.09960 2.02478 2.08886 2.04800 2.14563 2.11037 2.08597 2.08684 2.10712 2.10481 2.07087 2.08991 2.15598 2.03725 2.03994 2.10231 2.14092 1.09988 -3.03516 -2.89188 -0.74374 -0.90474 1.24341 -1.56901 1.61131 2.32271 -0.78015 0.34745 -2.75541 -3.05194 -1.15998 1.25270 -1.87828 1.33953 -0.54127 2.29368 -2.10393 1.16367 -2.97798 -0.91815 -0.91006 1.23147 -2.99189 -0.77970 -2.92280 1.26078 2.45077 0.30767 -1.79193 0.11253 -3.06138 -3.11838 -0.00910 0.66872 2.80298 -1.39037 2.81694 -1.33199 0.75785 -1.35016 0.78410 2.87394 -0.69011 1.36704 -2.83268 -2.85892 -0.80177 1.28169 1.31603 -2.91000 -0.82654 1.07479 -3.07255 -1.02008 3.12278 -1.02456 1.02792 -1.04174 1.09411 -3.13660 -0.39423 -2.52570 1.69078 -2.53699 1.61473 -0.45197 1.65195 -0.47952 -2.54622 0.44664 -1.63377 2.57912 -1.59899 2.60379 0.53349 2.59193 0.51152 -1.55877 1.06170 -3.05845 -0.95684 -1.08689 1.07614 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0.00015 0.00010 0.00030 0.00006 0.00002 0.00021 0.00311 0.00330 0.00351 0.00304 0.00324 0.00345 0.00329 0.00349 0.00370 0.00318 0.00340 0.00351 0.00324 0.00346 0.00357 0.00317 0.00339 0.00350 0.00044 0.00071 0.00022 0.00048 0.00075 0.00025 0.00047 0.00074 0.00025 -0.00386 -0.00428 -0.00419 -0.00414 -0.00455 -0.00447 -0.00431 -0.00472 -0.00464 -0.00011 -0.00022 -0.00010 -0.00021 0.00012 0.00001 0.00011 0.00001 0.00000 -0.00052 0.00010 -0.00042 0.00012 0.00010 0.00022 0.00021 0.00000 0.00011 0.00051 0.00062 -0.00012 -0.00010 -0.00023 -0.00022 3.42221 3.06118 3.06392 3.55446 3.55556 3.82956 3.41229 2.73704 1.89826 2.86106 1.88365 2.79613 1.96267 2.81439 2.61974 1.92937 2.93358 2.93014 2.91325 2.09395 2.94420 2.08669 2.09758 2.93916 2.09685 2.08922 2.91449 2.09659 2.09961 2.96514 2.08712 2.08800 2.08885 2.08723 2.09412 2.70266 2.69905 2.64697 2.64496 2.06853 2.67969 2.06766 2.69428 2.12214 1.83052 1.94177 1.89295 1.90800 1.72319 1.71360 1.88275 1.80208 1.88728 1.86693 1.98803 2.16622 2.05226 2.06132 1.80762 1.80344 1.81732 1.79205 2.00378 1.89148 1.97314 1.90895 1.89071 1.82575 1.97113 1.90539 1.95823 1.92419 1.87893 1.82328 1.90634 1.97063 1.92304 1.96640 1.87397 1.97582 1.92480 1.90156 1.90180 1.88274 1.87398 1.85174 1.94356 1.92456 1.95487 1.92578 1.86438 1.84509 1.92376 1.94779 1.92500 1.95760 1.86560 1.95590 1.92200 1.84356 1.91868 1.91277 1.90926 2.15858 2.09969 2.02449 2.08896 2.04761 2.14592 2.11044 2.08605 2.08670 2.10707 2.10472 2.07102 2.09013 2.15596 2.03705 2.03987 2.10221 2.14109 1.09921 -3.03592 -2.89222 -0.74416 -0.90538 1.24268 -1.56802 1.61240 2.32314 -0.77963 0.34814 -2.75463 -3.05005 -1.15861 1.25335 -1.87774 1.34425 -0.53680 2.29432 -2.10471 1.16370 -2.97792 -0.91819 -0.90896 1.23261 -2.99084 -0.77908 -2.92253 1.26166 2.45284 0.30939 -1.78961 0.11158 -3.06234 -3.12077 -0.01151 0.66758 2.80200 -1.39166 2.81612 -1.33264 0.75688 -1.35105 0.78336 2.87289 -0.69138 1.36566 -2.83391 -2.86033 -0.80328 1.28033 1.31461 -2.91153 -0.82792 1.07475 -3.07263 -1.01996 3.12293 -1.02445 1.02821 -1.04168 1.09412 -3.13639 -0.39113 -2.52240 1.69429 -2.53394 1.61797 -0.44852 1.65525 -0.47603 -2.54252 0.44982 -1.63037 2.58263 -1.59575 2.60724 0.53706 2.59510 0.51491 -1.55527 1.06214 -3.05774 -0.95662 -1.08641 1.07689 -3.10517 -3.11562 -0.95232 1.14881 -0.03566 2.04372 -2.16216 2.08839 -2.11542 -0.03811 -2.12027 -0.04090 2.03641 0.02693 3.12742 -3.08360 0.01688 -3.10803 0.03005 0.00363 -3.14147 3.07340 -0.03819 -0.02800 -3.13959 3.13486 -0.01348 -0.00322 3.13163 -3.11457 0.01723 -0.00240 3.12939 -0.01422 3.13435 3.13758 0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000046 0.009464 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.013038e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 6 7 7 8 8 9 9 9 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 23 4 5 8 19 10 22 10 40 10 41 17 36 17 18 37 12 13 14 24 15 25 26 16 27 28 17 29 30 16 31 32 33 34 35 19 20 21 23 38 22 39 23 1.8108 1.6195 1.6212 1.8799 1.8818 2.0265 1.8058 1.4474 1.0045 1.5145 0.9967 1.4799 1.0386 1.4891 1.3864 1.021 1.5523 1.5506 1.5417 1.108 1.5579 1.1042 1.11 1.5555 1.1096 1.1055 1.5422 1.1094 1.1111 1.5691 1.1044 1.1049 1.1053 1.1045 1.1081 1.4302 1.4282 1.4007 1.3997 1.0946 1.4179 1.0941 1.4257 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 4 5 5 8 10 10 10 2 2 17 17 17 18 3 3 6 12 12 12 13 13 14 11 11 11 15 15 25 11 11 11 16 16 27 11 11 11 17 17 29 12 12 12 16 16 31 13 13 13 15 15 33 8 8 8 9 9 14 9 9 19 2 2 18 18 18 23 19 19 22 3 3 21 1 1 20 2 2 2 2 2 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 19 8 19 19 22 40 41 17 36 36 18 37 37 6 7 7 13 14 24 14 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 9 14 35 14 35 35 19 20 20 18 21 21 23 38 38 22 39 39 21 23 23 20 22 22 121.5665 104.8913 111.2483 108.4627 109.3277 98.7491 98.1231 107.9135 103.2368 108.1581 107.0197 113.8718 124.1174 117.5861 118.1082 103.6532 103.2852 104.1402 102.677 114.8092 108.3771 113.0372 109.3862 108.3307 104.5943 112.9427 109.1683 112.196 110.2475 107.6673 104.4897 109.2182 112.8994 110.1791 112.6603 107.3725 113.2144 110.2806 108.9411 108.9637 107.881 107.368 106.0917 111.3701 110.255 112.0117 110.3285 106.8315 105.7233 110.2399 111.5867 110.294 112.1496 106.8945 112.0549 110.1049 105.6174 109.9459 109.6007 109.4097 123.6666 120.2982 116.0113 119.6831 117.342 122.9353 120.9155 119.5171 119.5671 120.7289 120.5967 118.6519 119.7432 123.5284 116.7258 116.8798 120.4537 122.6654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4 4 5 5 19 19 4 4 5 5 8 8 22 22 10 10 40 40 41 41 2 2 2 36 36 36 18 18 18 37 37 37 17 17 37 37 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 12 13 13 13 24 24 24 11 11 11 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 9 9 20 20 9 9 19 19 2 2 18 18 18 18 38 38 19 19 39 39 3 3 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 8 8 19 19 19 19 19 19 10 10 22 22 10 10 10 10 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 17 36 17 36 17 36 18 21 18 21 18 21 6 7 21 23 3 7 3 6 9 14 35 9 14 35 8 14 35 8 14 35 19 20 19 20 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 16 31 32 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 8 9 35 8 9 35 8 9 35 13 33 34 13 33 34 13 33 34 2 21 2 21 23 38 23 38 22 39 22 39 1 22 1 22 3 23 3 23 1 20 1 63.0186 -173.9018 -165.6925 -42.6129 -51.8376 71.242 -89.8978 92.3215 133.0816 -44.6992 19.9072 -157.8736 -174.8631 -66.462 71.7744 -107.6173 76.7495 -31.0126 131.4184 -120.5466 66.6735 -170.6258 -52.6063 -52.1428 70.5578 -171.4226 -44.6734 -167.4642 72.2375 140.419 17.6283 -102.67 6.4472 -175.4042 -178.6699 -0.5214 38.3146 160.5988 -79.6624 161.3985 -76.3173 43.4216 -77.3587 44.9255 164.6644 -39.5402 78.3256 -162.3007 -163.8041 -45.9383 73.4354 75.4032 -166.731 -47.3573 61.5808 -176.0442 -58.446 178.9221 -58.7029 58.8953 -59.6873 62.6877 -179.7141 -22.5878 -144.7122 96.8748 -145.3586 92.517 -25.8961 94.6499 -27.4744 -145.8875 25.5905 -93.608 147.7729 -91.6154 149.1861 30.5669 148.5066 29.308 -89.3111 60.8311 -175.2365 -54.8227 -62.2741 61.6583 -177.9278 -178.5389 -54.6064 65.8074 -1.8216 117.3412 -123.6424 119.8931 -120.9441 -1.9277 -121.236 -2.0732 116.9432 1.5495 179.2007 -176.6718 0.9794 -178.0837 1.721 0.2017 -179.9936 176.093 -2.1586 -1.6097 -179.8613 179.6073 -0.7781 -0.1973 179.4173 -178.4516 0.9806 -0.1666 179.2656 -0.8079 179.5908 179.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.73979999999983 AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264500 0.000000 3.296854 5.410551 0.000000 6.833120 1.449289 5.880355 0.000000 6.823799 1.449287 5.461864 2.532092 0.000000 4.866774 7.177179 2.558243 7.893257 6.776639 0.000000 4.788653 5.141739 2.548161 6.068129 4.573860 2.337387 0.000000 6.806896 1.709080 6.651929 2.586383 2.565783 8.349810 6.245113 0.000000 5.072402 3.101230 6.007222 3.727631 4.241031 7.954329 6.253397 2.431034 0.000000 3.828775 5.886800 1.653115 6.670141 5.613863 1.450986 1.449962 6.978819 6.506256 0.000000 8.842839 4.489159 9.340069 4.798206 5.314476 11.107546 9.035142 2.891189 3.782665 9.697119 0.000000 9.334729 4.770957 9.713572 4.607023 5.771714 11.689362 9.693795 3.511400 4.344714 10.293239 1.525549 0.000000 9.967788 5.981899 10.713985 6.319698 6.719147 12.411457 10.334093 4.335955 4.969894 10.994047 1.525420 2.376111 0.000000 7.446375 4.022006 8.259152 4.536459 4.986911 10.049481 8.096019 2.439798 2.430151 8.611013 1.518651 2.541728 2.541666 0.000000 10.842549 6.007579 11.140090 5.810738 6.829098 13.048104 10.978525 4.746022 5.819262 11.668682 2.405750 1.525619 2.440893 3.780594 0.000000 11.198439 6.663349 11.711929 6.764008 7.358467 13.465510 11.342387 5.160969 6.131913 12.068458 2.403038 2.442233 1.525072 3.779745 1.529669 0.000000 6.430638 2.690647 6.918546 3.162270 3.868686 8.841721 6.935394 1.480642 1.451198 7.413064 2.513746 3.015938 3.886221 1.523545 4.467338 4.879017 0.000000 4.005892 2.756014 4.620611 3.465776 3.764512 6.623450 5.022497 2.873129 1.387312 5.183768 4.963595 5.448892 6.247353 3.722464 6.931048 7.349942 2.488130 0.000000 4.499866 1.765185 4.037109 2.579834 2.605869 6.005327 4.218194 2.675600 2.466992 4.618581 5.325708 5.716709 6.745741 4.372255 7.126993 7.680607 2.960461 1.403510 0.000000 2.678288 4.037224 4.094910 4.684159 4.887359 6.075604 4.885628 4.252234 2.403354 4.673949 6.172063 6.679043 7.341061 4.803866 8.177648 8.533999 3.754919 1.404586 2.392888 0.000000 4.024456 2.708525 2.725173 3.340694 3.034522 4.728041 3.120628 3.961943 3.742927 3.407536 6.704259 7.064376 8.127905 5.759670 8.455241 9.045280 4.358111 2.453128 1.398112 2.785419 0.000000 2.743370 4.011206 1.791193 4.593859 4.365239 3.991997 2.965354 5.046637 4.216694 2.648010 7.624265 8.031355 8.975176 6.494199 9.482840 10.009620 5.174108 2.830607 2.408665 2.418018 1.391022 0.000000 1.731089 4.534261 2.802773 5.146446 5.135938 4.814775 3.978679 5.162560 3.695504 3.478587 7.396136 7.865025 8.629632 6.092925 9.360685 9.782865 4.931492 2.445201 2.770180 1.398250 2.407688 1.391843 0.000000 9.052131 4.132191 9.213778 4.572708 4.700885 10.830872 8.656982 2.575181 4.123019 9.461853 1.098142 2.153030 2.137305 2.163191 2.746431 2.731368 2.798800 5.113873 5.222868 6.404571 6.535701 7.573766 7.517337 0.000000 9.064244 4.086068 9.128011 3.702716 5.107317 11.142458 9.163320 3.140199 4.262666 9.784242 2.197581 1.094368 3.354583 2.977528 2.173088 3.344292 2.893963 5.152506 5.191614 6.449143 6.465732 7.522357 7.515388 2.448778 0.000000 9.144780 5.248839 9.814024 4.990490 6.409301 11.911351 10.038970 4.060433 4.282843 10.497121 2.174966 1.096933 2.770477 2.698385 2.157822 2.974922 3.180836 5.453833 5.921655 6.549987 7.269607 8.101996 7.789499 3.065524 1.773457 0.000000 9.884549 6.517955 10.945108 6.807080 7.393626 12.724959 10.749968 4.890532 5.004253 11.286014 2.174088 2.764448 1.096997 2.700841 2.961776 2.157469 4.124489 6.362418 7.056272 7.320307 8.449871 9.169928 8.670976 3.053136 3.825118 2.716855 0.000000 10.172838 6.305288 10.924427 6.850738 6.858854 12.438836 10.319091 4.613083 5.323291 11.041546 2.190668 3.354232 1.094483 2.959789 3.355170 2.185038 4.352098 6.552775 7.041072 7.603319 8.386031 9.211294 8.865126 2.422267 4.231474 3.826582 1.771226 0.000000 7.373575 4.333877 8.270867 5.134698 5.066288 9.843234 7.857577 2.720786 2.681894 8.417523 2.146795 3.479232 2.806172 1.098348 4.529269 4.215863 2.165909 3.868348 4.553936 4.830247 5.874387 6.533486 6.090359 2.477525 3.939811 3.724410 3.009394 2.804764 0.000000 7.473678 4.834608 8.662104 5.200613 5.922672 10.555335 8.739461 3.394593 2.656271 9.105016 2.159562 2.819093 2.746384 1.098120 4.029225 3.999273 2.154145 4.041700 4.932689 4.915126 6.299248 6.872224 6.282257 3.072250 3.417061 2.540127 2.449168 3.290979 1.755394 0.000000 11.410114 6.790202 11.802337 6.421749 7.707795 13.819468 11.815962 5.622894 6.463537 12.436358 3.316325 2.176639 3.204499 4.537206 1.094677 2.187017 5.183020 7.588726 7.840135 8.781455 9.158224 10.145363 9.977956 3.801883 2.742084 2.342221 3.429683 4.177875 5.366006 4.572260 0.000000 11.250294 5.928537 11.234328 5.678723 6.587975 13.070792 10.947419 4.826457 6.291474 11.735917 2.947975 2.167346 3.181674 4.384160 1.096164 2.162286 4.864662 7.271345 7.259399 8.592652 8.520512 9.653752 9.685945 2.886451 2.350632 3.012948 3.904592 3.910435 5.075519 4.831409 1.765977 0.000000 11.742651 6.876952 12.052409 7.062460 7.371253 13.669343 11.469195 5.407384 6.704683 12.306079 2.932104 3.170622 2.165451 4.370253 2.161931 1.096166 5.407024 7.844569 8.039992 9.078921 9.362739 10.399064 10.272659 2.850039 3.880817 3.907340 3.016476 2.369093 4.643284 4.783920 2.910021 2.270574 0.000000 11.936380 7.675642 12.630192 7.725166 8.424455 14.427145 12.337486 6.163298 6.902685 13.015351 3.320590 3.217523 2.177541 4.546260 2.187856 1.094637 5.732504 8.180005 8.611585 9.297232 9.992007 10.901794 10.590456 3.788465 4.178231 3.461364 2.349090 2.748212 4.968807 4.544508 2.344745 2.901110 1.766041 0.000000 6.757364 2.892214 7.153342 2.821725 4.242100 9.263998 7.453064 2.105967 2.069925 7.859771 2.770306 2.669515 4.162267 2.159958 4.182009 4.903787 1.095770 2.925486 3.275816 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AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465294 0.000000 3.341458 5.581071 0.000000 7.263369 1.619528 6.329640 0.000000 7.116351 1.621175 5.673054 2.828420 0.000000 5.419252 7.059600 2.754337 8.057116 6.510233 0.000000 5.438041 4.904369 2.794845 5.998409 4.192318 2.336571 0.000000 6.999041 1.879856 6.882382 2.778759 2.844701 8.353561 6.245658 0.000000 5.177122 3.167543 6.094398 3.854792 4.475424 8.078467 6.428497 2.462249 0.000000 4.450395 5.808265 2.026535 6.908665 5.382351 1.447355 1.514504 6.991982 6.658345 0.000000 9.047199 4.657739 9.591584 4.715655 5.701285 11.286218 9.242192 3.014581 3.870954 9.892238 0.000000 9.532728 4.927256 9.924994 4.454032 6.129248 11.803457 9.757195 3.724177 4.477429 10.455671 1.552299 0.000000 10.157567 6.176454 10.977147 6.257901 7.139137 12.647629 10.637267 4.449021 5.059375 11.233469 1.550592 2.422893 0.000000 7.610767 4.138995 8.448693 4.498042 5.317058 10.231505 8.338250 2.477424 2.482478 8.805913 1.541699 2.606686 2.579175 0.000000 11.076655 6.227960 11.419232 5.698049 7.251627 13.207622 11.092812 4.992068 5.978713 11.871276 2.460786 1.557920 2.490852 3.866234 0.000000 11.430436 6.899316 12.019711 6.697198 7.809935 13.692615 11.591269 5.350392 6.270962 12.311752 2.455767 2.498853 1.555476 3.853816 1.569085 0.000000 6.579030 2.730940 7.048715 3.167405 4.084205 8.891166 6.980700 1.479925 1.489118 7.491377 2.574802 3.152551 3.960660 1.542202 4.625558 5.007843 0.000000 4.096686 2.872619 4.708499 3.729401 4.031898 6.761774 5.219693 2.987595 1.386363 5.362744 5.092613 5.588268 6.375276 3.803577 7.112718 7.525942 2.540736 0.000000 4.585684 1.881764 4.106152 2.893587 2.861575 5.982460 4.181104 2.855003 2.483098 4.637538 5.509861 5.883093 6.943201 4.495319 7.355979 7.924518 3.017811 1.430191 0.000000 2.744032 4.176141 4.159950 4.999294 5.159113 6.356176 5.276103 4.376012 2.441218 5.008416 6.310739 6.824370 7.470738 4.902467 8.358884 8.708553 3.837598 1.428192 2.424196 0.000000 4.108730 2.815013 2.795008 3.696412 3.249050 4.699966 3.057421 4.145508 3.766873 3.436713 6.897662 7.220043 8.339224 5.891031 8.681120 9.299809 4.417966 2.487125 1.400714 2.820223 0.000000 2.815768 4.157195 1.805796 4.994092 4.589862 4.130882 3.190493 5.246698 4.289026 2.898608 7.844540 8.220040 9.205355 6.661055 9.731375 10.280969 5.284818 2.903090 2.449958 2.479078 1.417943 0.000000 1.810771 4.655387 2.852664 5.495478 5.364194 5.146031 4.413518 5.291476 3.721787 3.895255 7.542458 8.000104 8.773405 6.194766 9.540796 9.968726 5.000212 2.460252 2.775799 1.399662 2.421063 1.425720 0.000000 9.283242 4.294406 9.506018 4.489754 5.077604 10.983021 8.840575 2.651614 4.187801 9.619540 1.108041 2.172999 2.184650 2.163122 2.819243 2.809279 2.801909 5.249334 5.425420 6.556916 6.761773 7.823773 7.686852 0.000000 9.282704 4.228359 9.342876 3.521971 5.429035 11.200261 9.120168 3.384719 4.403906 9.903416 2.228276 1.104204 3.408931 3.038761 2.223990 3.415016 3.034067 5.304883 5.358276 6.611762 6.618293 7.713266 7.663579 2.462540 0.000000 9.254957 5.352633 9.922327 4.807449 6.721071 11.987928 10.062390 4.241394 4.376488 10.632155 2.184766 1.109988 2.812967 2.738356 2.203658 3.043345 3.302603 5.523063 6.006128 6.620028 7.331689 8.197264 7.839345 3.076780 1.787536 0.000000 9.994840 6.670339 11.121317 6.714206 7.779118 12.941924 11.040950 4.980176 5.056764 11.511292 2.183605 2.800160 1.109568 2.718300 3.006725 2.200312 4.183652 6.429795 7.187177 7.382723 8.584976 9.322402 8.741005 3.088188 3.866286 2.742757 0.000000 10.372346 6.515292 11.225768 6.831802 7.297497 12.720272 10.717493 4.683421 5.391536 11.303236 2.227243 3.414445 1.105536 2.983896 3.426604 2.228622 4.394790 6.681902 7.258581 7.734903 8.632563 9.471006 9.024204 2.490628 4.300283 3.875625 1.784901 0.000000 7.580412 4.518581 8.545042 5.197339 5.468094 10.136539 8.285968 2.736890 2.734490 8.697192 2.189396 3.555009 2.827126 1.109450 4.619651 4.278420 2.172857 3.990628 4.748303 4.965415 6.094323 6.778357 6.248637 2.521755 4.026289 3.764937 2.998531 2.807346 0.000000 7.545391 4.885458 8.737926 5.079937 6.203084 10.712334 8.953659 3.421909 2.661093 9.285051 2.173319 2.839249 2.808369 1.111063 4.083480 4.077523 2.159877 4.035813 4.957031 4.926898 6.322188 6.933364 6.289109 3.080198 3.420847 2.524044 2.492777 3.357171 1.789207 0.000000 11.606427 7.000400 12.035844 6.292433 8.119472 13.954980 11.885649 5.884344 6.622199 12.628507 3.371396 2.213785 3.255800 4.624114 1.104434 2.231773 5.356124 7.751739 8.042860 8.937363 9.347255 10.355125 10.124780 3.877473 2.801423 2.395511 3.473497 4.248569 5.450480 4.619543 0.000000 11.541220 6.182033 11.578441 5.586644 7.030841 13.232053 11.041474 5.105423 6.476440 11.941134 3.023276 2.199959 3.249966 4.486685 1.104914 2.210757 5.034480 7.496500 7.537483 8.821317 8.803461 9.958289 9.919382 2.986006 2.402337 3.057812 3.966301 4.009235 5.197468 4.897457 1.774065 0.000000 12.013781 7.134308 12.418910 7.021082 7.838330 13.912507 11.745014 5.586624 6.846121 12.553371 2.989124 3.228891 2.197931 4.441978 2.210634 1.105342 5.522822 8.044461 8.320401 9.281382 9.667346 10.717761 10.496628 2.938145 3.954920 3.978469 3.066061 2.420472 4.710896 4.866925 2.968966 2.336609 0.000000 12.145024 7.915780 12.917692 7.660344 8.883216 14.667834 12.604984 6.360470 7.046538 13.273938 3.382129 3.290490 2.214401 4.630745 2.233553 1.104498 5.877717 8.348687 8.847494 9.458317 10.233526 11.157302 10.759705 3.874121 4.265526 3.553182 2.407188 2.787791 5.028280 4.639502 2.399695 2.948623 1.775184 0.000000 6.896935 2.757369 7.187037 2.586080 4.287177 9.190459 7.280561 2.073870 2.133624 7.843949 2.781112 2.760879 4.230058 2.177610 4.298967 5.011489 1.108069 2.938928 3.211995 4.222418 4.541047 5.474885 5.295721 3.100193 2.390577 2.800142 4.419630 4.884690 3.089028 2.524714 4.886782 4.675324 5.608214 5.851476 0.000000 6.872438 2.399062 6.826958 3.645177 2.894534 8.058971 5.980339 1.038600 2.691951 6.680649 3.503720 4.501655 4.748854 2.826721 5.677136 5.792246 2.124366 3.119617 3.059213 4.363577 4.239051 5.232503 5.236570 3.050199 4.304457 5.029263 5.292962 4.747877 2.660522 3.804482 6.629944 5.799525 5.930895 6.793339 2.979741 0.000000 5.178381 4.186891 6.630125 4.807650 5.463328 8.665935 7.177122 3.309373 1.020989 7.244921 4.082147 4.753548 5.023808 2.571031 6.205326 6.344455 2.160556 2.073204 3.383498 2.609208 4.559190 4.843784 4.002364 4.586434 4.886215 4.482278 4.818031 5.324534 2.688305 2.389281 6.779282 6.844395 7.003859 6.999938 2.787248 3.429029 0.000000 2.837049 5.055548 5.013415 5.815590 6.106047 7.185561 6.265160 4.940139 2.678278 5.866481 6.435794 7.000968 7.426008 4.942356 8.509747 8.742105 4.164293 2.185936 3.426431 1.094603 3.914600 3.460127 2.160831 6.823008 6.946462 6.673807 7.189998 7.668838 4.934780 4.764387 9.035944 9.090335 9.384204 9.395820 4.605566 4.894005 2.405880 0.000000 4.980630 2.915130 2.902783 3.682718 2.927073 4.386849 2.534554 4.546167 4.653064 3.304034 7.404818 7.652484 8.893936 6.564563 9.042108 9.739434 5.063684 3.474212 2.172396 3.914327 1.094145 2.166911 3.415320 7.142231 6.936857 7.867547 9.240860 9.188557 6.797970 7.093926 9.724469 9.035568 10.025726 10.718687 5.097996 4.666743 5.520693 5.008712 0.000000 6.033838 6.971657 2.987062 7.841314 6.345858 1.004521 2.277166 8.423261 8.338392 1.999570 11.391442 11.811577 12.805884 10.431185 13.185626 13.761093 9.030257 7.019683 6.076479 6.760710 4.748598 4.391401 5.579537 11.046107 11.130432 12.032158 13.148636 12.926371 10.415277 10.949043 13.917153 13.141165 13.958562 14.758409 9.236063 8.211974 9.008630 7.669656 4.222851 0.000000 5.658339 4.737528 3.498645 6.023084 3.878423 2.947879 0.996747 5.859505 6.195075 1.994628 8.846621 9.496659 10.182049 7.956393 10.789695 11.172276 6.697175 5.101203 4.139955 5.249492 3.274562 3.530247 4.569080 8.387998 8.925973 9.863523 10.624700 10.171769 7.794695 8.637382 11.642274 10.736098 11.268477 12.193946 7.126430 5.452714 6.929175 6.194266 2.901890 3.066536 0.000000 0.4294235 0.0854300 0.0756550 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 85612 LenC2= 13533 LenP2D= 40493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.01D-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= 264 265 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2224.90254485328 -2224.84372926560 0.058815587679 -2225.45874147779 -0.615012212190 -2225.50665096157 -0.047909483783 -2225.64067851522 -0.134027553652 -2225.64848425112 -0.007805735895 -2225.65091388708 -0.002429635962 -2225.65124384834 -0.000329961260 -2225.65131447649 -0.000070628152 -2225.65131615956 -0.000001683065 -2225.65129514178 0.000021017777 -2225.65129538166 -0.000000239881 -2225.65129537196 0.000000009701 -2225.65129577808 -0.000000406117 -2225.65129579977 -0.000000021690 -2225.65129580198 -0.000000002210 -2225.65129580213 -0.000000000149 -2225.65129580216 -0.000000000036 -2225.65129580223 -0.000000000067 -2225.65129580 19 2.220716881523e+03 -1.025752977853e+04 3.307111188788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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. 2.39254992e+00 1.85407622e+00 1.34902078e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 16 8 8 8 8 7 7 7 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 -0.024607552 0.024345402 0.001245109 -0.002110252 0.108454127 0.043830325 0.001101516 0.006743363 -0.120556315 0.051957586 -0.031013491 -0.168987030 -0.053387134 -0.138398194 0.101840785 -0.009820457 0.012134743 -0.007017727 0.004682301 -0.033204056 0.001038416 0.033622216 0.030435253 0.016837495 -0.019237703 -0.000361652 0.002338168 -0.015155438 0.034253470 0.096724712 0.000431125 0.008465066 -0.001277613 -0.003755044 -0.007903665 -0.008538537 0.001083578 0.003193588 0.009294389 0.000995219 -0.004021537 0.003625011 0.007196775 -0.007265978 -0.011145426 0.014185387 -0.001655329 0.008113205 0.009206654 -0.008388047 0.004873309 0.006416794 0.014893175 0.003480802 -0.021633180 0.013917393 0.002413238 -0.006668870 0.011327076 -0.000526260 0.012219787 -0.000925119 -0.000965726 -0.015467012 -0.009589349 0.002262402 0.029968048 -0.000884248 0.002648387 -0.003520427 -0.005406833 0.000457928 -0.005092944 -0.002219101 -0.003918377 -0.002629863 0.007771010 -0.001834288 -0.001782706 0.007556359 -0.001283046 -0.000266661 0.001630637 0.007508639 -0.006255437 0.000835012 0.006076170 0.002587473 0.005486956 -0.004424941 0.003966696 -0.000080360 -0.005387553 0.000363671 -0.005521459 -0.002521674 0.003006269 -0.003557820 0.004362921 0.006193073 0.002175325 0.001131619 0.004477544 -0.006729271 -0.006882950 -0.003191882 -0.003520724 -0.001287777 0.001616717 0.004707659 0.002010481 -0.000160002 0.003967668 0.000530901 -0.003177851 -0.003515204 0.001260038 -0.007048900 -0.030077714 0.003795323 0.009690884 0.001945869 0.018855464 0.168987030 0.030537202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2225.76736600287 -2225.76744523059 -0.000079227724 -2225.76741770794 0.000027522648 -2225.76745068732 -0.000032979379 -2225.76758587212 -0.000135184799 -2225.76758390177 0.000001970353 -2225.76758632018 -0.000002418406 -2225.76758636594 -0.000000045762 -2225.76758647553 -0.000000109596 -2225.76758648250 -0.000000006965 -2225.76758648353 -0.000000001028 -2225.76758648358 -0.000000000049 -2225.76758648353 0.000000000042 -2225.76758648356 -0.000000000030 -2225.76758648 14 2.217859501759e+03 -1.008717424788e+04 3.224242312567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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. (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 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 -100.721665 -88.318271 -88.108076 -18.822572 -18.818684 -18.781792 -18.778351 -14.141495 -14.061378 -14.049202 -10.009280 -10.008100 -10.000403 -9.973039 -9.965248 -9.954170 -9.949117 -9.931287 -9.911274 -9.898671 -9.894710 -9.894404 -9.892988 -9.200625 -7.909302 -7.707842 -7.026689 -7.012746 -7.011857 -5.928936 -5.927574 -5.926550 -5.731696 -5.727751 -5.715572 -1.036741 -0.994385 -0.941686 -0.919806 -0.896191 -0.852007 -0.832424 -0.792051 -0.770080 -0.750022 -0.719789 -0.718711 -0.697090 -0.654408 -0.643059 -0.639521 -0.627474 -0.602448 -0.583780 -0.554628 -0.527560 -0.520373 -0.514487 -0.505837 -0.501102 -0.483215 -0.462882 -0.454826 -0.440265 -0.439168 -0.434798 -0.427144 -0.424114 -0.416511 -0.414853 -0.407547 -0.394293 -0.390572 -0.374494 -0.369760 -0.366729 -0.362468 -0.348339 -0.338130 -0.330315 -0.305971 -0.303650 -0.299945 -0.297044 -0.295973 -0.289353 -0.286756 -0.285490 -0.275981 -0.273722 -0.271724 -0.262895 -0.261918 -0.254150 -0.250550 -0.242895 -0.241520 -0.223465 -0.203103 -0.111952 -0.099476 -0.086565 -0.063785 -0.051672 -0.040030 -0.020408 -0.012248 0.003059 0.012033 0.026395 0.040158 0.044693 0.052149 0.066706 0.070672 0.077064 0.084472 0.094901 0.098527 0.101413 0.108681 0.114489 0.116767 0.125817 0.131568 0.140245 0.144621 0.153102 0.161862 0.165271 0.172966 0.178885 0.189566 0.198865 0.202703 0.212143 0.217097 0.228109 0.241453 0.246316 0.255894 0.258073 0.264551 0.275414 0.278410 0.282982 0.294433 0.299494 0.302620 0.307991 0.315325 0.323554 0.326231 0.331286 0.338477 0.342042 0.349519 0.356174 0.365196 0.370766 0.373014 0.378397 0.379499 0.382673 0.388630 0.401561 0.404915 0.420661 0.426538 0.438231 0.446730 0.453557 0.456212 0.458924 0.465341 0.468507 0.479447 0.482960 0.494018 0.502659 0.514078 0.523006 0.539857 0.540532 0.559174 0.560342 0.569224 0.578028 0.584975 0.595498 0.600621 0.613426 0.619287 0.622824 0.625841 0.646846 0.671299 0.674664 0.683932 0.688567 0.697125 0.714810 0.726570 0.736305 0.755427 0.766080 0.769328 0.771911 0.787178 0.800420 0.828463 0.842840 0.850052 0.853925 0.866772 0.885117 0.893265 0.916608 0.925792 0.927767 0.933356 0.941787 0.958340 0.973504 0.985210 0.996010 0.996527 1.009817 1.014464 1.026065 1.050398 1.056067 1.060155 1.090215 1.100799 1.114558 1.122307 1.129653 1.144509 1.159273 1.179001 1.198417 1.230117 1.262837 1.298640 1.318518 1.364459 1.388362 1.410471 1.473474 1.501105 1.524824 1.538260 1.545812 1.550894 5.055110 5.065058 5.119898 5.125172 5.160897 5.211334 5.861069 5.894828 5.902519 7.400283 7.474421 8.832696 22.240717 22.468150 22.494647 22.544436 22.566341 22.600572 22.610186 22.637173 22.649878 22.657279 22.674658 22.688358 22.758050 31.290986 31.432889 31.509812 41.380461 41.406977 41.420224 41.432061 191.641018 191.733002 217.735877 137.016826 121.098112 121.096097 29.117789 29.118446 29.118681 29.118732 22.051718 22.045290 22.046689 15.956143 15.959472 15.956042 15.952269 15.955197 15.953746 15.953481 15.956325 15.958435 15.957695 15.958657 15.957728 15.958485 21.398209 18.407531 18.394359 20.478738 20.497539 20.498231 17.469784 17.474873 17.477801 17.454576 17.460006 17.476098 2.407163 2.528638 2.794215 1.859150 2.852528 1.834988 2.029885 2.247211 1.395345 1.951513 2.064843 1.960506 1.924039 1.988956 1.431047 2.464050 1.846797 1.538909 1.564710 1.829267 1.511876 1.924095 1.311739 1.329016 1.519836 1.767949 1.987158 1.437556 1.617181 1.454880 1.367240 1.347255 1.725637 1.978787 1.586809 1.790884 1.181596 1.776696 1.160852 1.930903 1.213006 2.103654 1.133147 1.667752 1.883188 1.464297 1.517391 1.329419 1.876472 1.575625 1.322913 1.241724 2.375592 1.125643 2.082213 2.432868 2.098012 2.118594 2.298942 1.940836 2.086166 2.155186 1.921326 1.994286 2.363196 3.293013 1.750280 2.645823 2.213690 2.637392 2.962116 2.870328 2.644989 2.457971 1.643475 1.702296 2.404006 1.562785 1.260324 1.624882 1.366170 1.984347 1.303733 1.511624 1.102883 1.389379 1.552153 1.424234 1.516858 1.237080 1.519977 1.389188 1.235325 1.578220 1.594741 1.427169 1.523427 1.379149 1.467609 1.419505 1.375492 1.458471 1.430906 1.446264 1.479549 1.327067 1.555345 1.463519 1.729214 1.530945 1.498643 1.591739 1.515612 1.579846 1.619622 1.617099 1.810379 1.717553 1.645105 2.015801 1.740662 1.842409 1.772571 1.699315 2.149827 2.034503 1.625130 1.327275 1.744484 2.367069 2.067760 1.962184 2.223987 2.165130 2.223111 2.676302 2.245108 2.640427 2.450303 2.445626 2.049263 2.258628 2.276971 2.304756 2.239102 2.233570 2.194201 2.267021 2.201649 3.010721 2.836209 2.407197 2.522849 2.758897 2.450422 2.362697 2.295603 2.313515 2.445607 2.471262 1.972838 2.665824 2.314625 2.916111 2.490214 2.624153 2.603702 2.532666 2.361531 2.582766 2.604663 2.716273 2.785119 2.598415 2.702189 2.531223 2.715800 2.849098 2.924312 3.066873 2.912488 2.882758 2.695435 2.836698 2.839905 3.002434 2.998973 2.901140 2.839342 3.086028 2.991044 2.811092 3.001959 2.888026 3.190895 3.284457 2.835819 2.753316 2.917377 3.312949 3.354861 2.999665 2.674634 3.265782 2.820776 2.972708 2.862278 3.118716 2.844225 2.874246 2.941504 3.819223 3.282383 4.062895 3.233453 3.720779 4.745248 4.646665 3.421255 4.684671 13.856805 13.881695 13.848568 13.857268 13.863124 13.869390 16.515628 16.579823 16.503936 29.722991 29.800417 34.870241 57.409380 57.419479 57.408921 57.410863 57.410366 57.405945 57.410513 57.394163 57.389461 57.398738 57.372480 57.374150 57.385917 80.073811 80.075986 80.069765 105.859973 105.851666 105.853993 105.853326 495.258522 495.480851 561.969337 2.217859501759D+03 PT6325.400S 2017-04-21T05:17:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S S O O O O N N N 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 0.049813 1.090319 0.483166 -0.519590 -0.546690 -0.361409 -0.403065 -0.612884 -0.426335 -0.317631 0.060333 -0.523504 -0.517393 -0.590192 -0.456813 -0.442515 -0.094405 0.622479 -0.338542 -0.381930 -0.149850 -0.244147 -0.169190 0.251181 0.265540 0.200400 0.199577 0.234231 0.242380 0.225033 0.215174 0.230077 0.229353 0.214624 0.320295 0.340422 0.309878 0.259221 0.307660 0.355552 0.389378 0.00000 -18.78179 -18.77835 -14.14150 -14.06138 -14.04920 -10.00928 -10.00810 -10.00040 -9.97304 -9.96525 -9.95417 -9.94912 -9.93129 -9.91127 -9.89867 -9.89471 -9.89440 -9.89299 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0.22811 0.24145 0.24632 0.25589 0.25807 0.26455 0.27541 0.27841 0.28298 0.29443 0.29949 0.30262 0.30799 0.31532 0.32355 0.32623 0.33129 0.33848 0.34204 0.34952 0.35617 0.36520 0.37077 0.37301 0.37840 0.37950 0.38267 0.38863 0.40156 0.40492 0.42066 0.42654 0.43823 0.44673 0.45356 0.45621 0.45892 0.46534 0.46851 0.47945 0.48296 0.49402 0.50266 0.51408 0.52301 0.53986 0.54053 0.55917 0.56034 0.56922 0.57803 0.58498 0.59550 0.60062 0.61343 0.61929 0.62282 0.62584 0.64685 0.67130 0.67466 0.68393 0.68857 0.69713 0.71481 0.72657 0.73630 0.75543 0.76608 0.76933 0.77191 0.78718 0.80042 0.82846 0.84284 0.85005 0.85393 0.86677 0.88512 0.89326 0.91661 0.92579 0.92777 0.93336 0.94179 0.95834 0.97350 0.98521 0.99601 0.99653 1.00982 1.01446 1.02607 1.05040 1.05607 1.06015 1.09022 1.10080 1.11456 1.12231 1.12965 1.14451 1.15927 1.17900 1.19842 1.23012 1.26284 1.29864 1.31852 1.36446 1.38836 1.41047 1.47347 1.50111 1.52482 1.53826 1.54581 1.55089 5.05511 5.06506 5.11990 5.12517 5.16090 5.21133 5.86107 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6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22400 0.97493 1.00968 1.09443 0.92379 1.79509 1.78991 1.80227 0.22765 0.22822 0.22768 0.82857 0.76130 0.91360 0.79152 0.70113 0.96365 0.74104 1.22736 0.97828 1.00443 1.12692 0.64576 1.79686 1.79700 1.79692 0.20937 0.20903 0.20836 0.69652 0.70044 0.70642 0.46180 0.41633 0.33410 0.74115 1.22717 0.97994 1.00604 1.10423 0.86231 1.79232 1.80791 1.79189 0.21195 0.20964 0.21280 0.62002 0.81815 0.60046 0.39334 0.81329 0.53097 1.13289 0.85887 0.98159 1.01858 1.15072 1.22129 0.88370 0.45822 0.48454 0.31658 1.13288 0.85886 0.98261 1.01511 1.15426 1.02936 1.07291 0.47169 0.38026 0.42515 1.13258 0.85918 0.97199 0.91758 0.97342 1.12938 1.26577 0.29209 0.34580 0.46816 1.13259 0.85920 0.96878 0.92900 1.16508 1.04769 1.14657 0.40672 0.37193 0.39822 1.15974 0.83049 0.85556 0.88999 1.01228 1.00800 0.91209 0.38562 0.25662 0.14030 1.15909 0.83116 0.81182 0.75554 0.94688 0.97574 1.19676 0.09782 0.19545 0.46661 1.16092 0.82915 0.97751 0.94309 0.71709 0.84784 0.97321 0.08163 0.17379 0.36489 1.17434 0.81412 0.72498 0.55444 0.85088 0.89030 0.87169 -0.03387 0.09368 0.01541 1.17431 0.81422 0.72318 0.64929 0.87175 0.91269 0.86925 0.13716 0.22428 0.12652 1.17432 0.81419 0.72330 0.64501 0.84605 0.89374 0.90986 0.08018 0.15573 0.24106 1.17430 0.81409 0.72320 0.66998 0.85953 0.89090 0.91155 0.09473 0.18901 0.22475 1.17432 0.81424 0.72358 0.62865 0.85455 0.91296 0.87832 0.10104 0.20634 0.13986 1.17432 0.81425 0.72430 0.61943 0.89014 0.89128 0.86396 0.14920 0.18211 0.12210 1.17441 0.81402 0.73422 0.60384 0.83631 0.76708 0.95374 0.03091 0.01942 0.22779 1.17439 0.81400 0.76917 0.27158 0.86097 0.92544 0.78772 -0.06348 -0.33190 0.17856 1.17432 0.81388 0.73329 0.63041 0.87996 0.82177 0.90392 0.12196 -0.04660 0.27917 1.17427 0.81408 0.74349 0.53430 0.89135 0.92472 0.83236 0.04588 0.17330 0.24851 1.17442 0.81391 0.76110 0.54246 0.89646 0.96979 0.73371 -0.14831 0.22269 0.19310 1.17433 0.81404 0.72958 0.65386 0.86338 0.89194 0.84575 0.03581 0.01719 0.25912 1.17453 0.81383 0.74933 0.70574 0.87673 0.84064 0.80354 -0.05084 -0.05259 0.22965 0.51402 0.23557 0.51483 0.22894 0.51431 0.29828 0.51435 0.29755 0.51568 0.25727 0.51178 0.25716 0.51051 0.28062 0.51566 0.27580 0.51572 0.26027 0.51614 0.26063 0.51566 0.27797 0.51071 0.15625 0.49030 0.21935 0.49420 0.19044 0.50910 0.22781 0.50271 0.17522 0.47245 0.16424 0.47532 0.13648 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 Cl S S O O O O N N N 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 -0.001265 0.943070 0.276427 -0.506986 -0.523082 -0.355934 -0.425769 -0.450691 -0.436866 -0.069117 0.044034 -0.502645 -0.483449 -0.552027 -0.433882 -0.431082 -0.161745 0.613551 -0.312081 -0.382257 -0.159327 -0.285002 -0.090576 0.250412 0.256226 0.187413 0.188103 0.227048 0.231060 0.208870 0.208547 0.224003 0.223232 0.206368 0.333034 0.290346 0.315365 0.263095 0.322076 0.363309 0.388194 0.00000 1.83983179e+00 1.75799532e+00 9.20637580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6764 4.4684 2.3400 6.8783 -165.8848 -162.4723 -159.9838 19.4556 5.9491 -2.7966 -3.1045 0.3080 2.7965 19.4556 5.9491 -2.7966 281.9097 7.8902 25.7905 32.4185 -89.9246 -36.4320 47.2141 -14.3370 7.1058 -3.3872 -15177.8284 -2461.8645 -681.7043 767.9290 205.7668 341.3101 62.5904 -91.5248 13.5269 -2693.2580 -2613.7918 -542.0644 3.4050 -37.6955 115.7706 0 -2225.7675865 4.465E-9 8.528E-5 -2.3081061,0.2289987,2.0791073,14.4647506,4.4230416,-2.0791764 C01 [X(C13H18Cl1N3O4S2)] 1.8398318 1.7579953 0.9206376 @ -0.000071166 0.000087263 -0.000018661 -0.000311765 0.000027636 -0.000030982 -0.000028083 0.000004728 0.000078651 0.000097447 -0.000046908 -0.000151224 -0.000022097 -0.000029004 0.000063718 -0.000241423 0.000023318 -0.000032655 -0.000164841 0.000251314 -0.000048031 0.000144940 0.000222794 0.000051135 -0.000095453 0.000138056 0.000074390 0.000449151 -0.000114304 0.000004589 -0.000059048 0.000029544 0.000040828 -0.000010627 0.000041560 -0.000019319 0.000023887 -0.000029571 0.000006577 0.000028505 0.000028071 -0.000043209 0.000010894 -0.000058966 0.000021198 -0.000004725 0.000044672 -0.000014022 0.000077398 -0.000304759 0.000141973 0.000022272 0.000041726 -0.000001660 0.000144560 -0.000092613 0.000000910 0.000012180 0.000001443 0.000023962 0.000031486 -0.000044821 0.000043069 -0.000093423 -0.000066135 -0.000068724 0.000058640 0.000010091 0.000006008 0.000003118 -0.000024512 0.000012358 -0.000021097 -0.000029346 -0.000011101 -0.000015608 -0.000006999 -0.000027975 0.000003863 0.000029197 -0.000018870 0.000009837 0.000027120 0.000037626 0.000005405 0.000006304 0.000036584 -0.000015532 0.000008292 -0.000012357 0.000004361 0.000022981 -0.000019135 0.000029743 -0.000023615 -0.000033105 -0.000025308 -0.000021532 0.000032598 0.000040533 -0.000015529 0.000029791 0.000045399 0.000005815 -0.000075859 -0.000020931 -0.000023398 -0.000021783 -0.000002390 0.000008006 -0.000064838 -0.000016788 0.000027155 -0.000010718 0.000007034 -0.000010577 -0.000036361 -0.000059363 -0.000117779 -0.000044862 0.000029013 -0.000026722 0.000099485 361.73979999999983 AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000012933 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H18ClN3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.73979999999983 0 1 AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26700.inp" -scrdir="/scratch/" chk=000012933-Freq.chk nprocshared=4 mem=3GB #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 000012933 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 35 32 32 16 16 16 16 14 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000416 0.000087 0.093929 0.026587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.516265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2419.3048368826 290 660 290 99 99 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 41 41 41 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 0 361.73979999999983 AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465294 0.000000 3.341459 5.581071 0.000000 7.263369 1.619527 6.329640 0.000000 7.116352 1.621177 5.673054 2.828420 0.000000 5.419253 7.059601 2.754337 8.057117 6.510233 0.000000 5.438042 4.904369 2.794845 5.998409 4.192318 2.336572 0.000000 6.999041 1.879855 6.882382 2.778759 2.844702 8.353562 6.245659 0.000000 5.177121 3.167542 6.094398 3.854792 4.475424 8.078467 6.428497 2.462250 0.000000 4.450396 5.808265 2.026535 6.908665 5.382351 1.447356 1.514504 6.991982 6.658344 0.000000 9.047199 4.657739 9.591585 4.715655 5.701285 11.286218 9.242193 3.014581 3.870955 9.892238 0.000000 9.532727 4.927256 9.924994 4.454032 6.129248 11.803457 9.757195 3.724176 4.477429 10.455671 1.552299 0.000000 10.157567 6.176453 10.977146 6.257900 7.139137 12.647629 10.637267 4.449021 5.059375 11.233468 1.550591 2.422893 0.000000 7.610767 4.138994 8.448693 4.498042 5.317058 10.231505 8.338250 2.477423 2.482478 8.805913 1.541700 2.606686 2.579175 0.000000 11.076655 6.227960 11.419232 5.698049 7.251628 13.207623 11.092813 4.992068 5.978713 11.871275 2.460786 1.557921 2.490852 3.866234 0.000000 11.430435 6.899315 12.019711 6.697198 7.809935 13.692615 11.591269 5.350391 6.270962 12.311751 2.455766 2.498852 1.555476 3.853815 1.569085 0.000000 6.579030 2.730940 7.048716 3.167404 4.084205 8.891167 6.980701 1.479925 1.489119 7.491377 2.574802 3.152550 3.960659 1.542202 4.625558 5.007843 0.000000 4.096686 2.872619 4.708498 3.729401 4.031898 6.761773 5.219693 2.987595 1.386363 5.362743 5.092614 5.588267 6.375276 3.803578 7.112719 7.525941 2.540737 0.000000 4.585683 1.881764 4.106152 2.893587 2.861576 5.982460 4.181104 2.855003 2.483098 4.637538 5.509861 5.883093 6.943200 4.495319 7.355979 7.924517 3.017811 1.430190 0.000000 2.744032 4.176140 4.159951 4.999294 5.159113 6.356177 5.276103 4.376012 2.441217 5.008417 6.310739 6.824369 7.470737 4.902467 8.358884 8.708552 3.837598 1.428192 2.424195 0.000000 4.108729 2.815014 2.795009 3.696412 3.249050 4.699967 3.057422 4.145508 3.766873 3.436713 6.897663 7.220043 8.339224 5.891031 8.681120 9.299808 4.417966 2.487124 1.400714 2.820223 0.000000 2.815768 4.157196 1.805796 4.994093 4.589862 4.130882 3.190493 5.246699 4.289026 2.898607 7.844541 8.220040 9.205355 6.661055 9.731375 10.280969 5.284819 2.903090 2.449958 2.479079 1.417943 0.000000 1.810771 4.655387 2.852664 5.495479 5.364194 5.146031 4.413518 5.291476 3.721787 3.895255 7.542459 8.000104 8.773404 6.194766 9.540797 9.968725 5.000212 2.460252 2.775799 1.399663 2.421062 1.425720 0.000000 9.283241 4.294406 9.506018 4.489754 5.077604 10.983021 8.840575 2.651614 4.187801 9.619539 1.108041 2.172999 2.184650 2.163122 2.819243 2.809278 2.801909 5.249334 5.425420 6.556916 6.761773 7.823773 7.686852 0.000000 9.282704 4.228359 9.342876 3.521971 5.429036 11.200261 9.120168 3.384719 4.403907 9.903416 2.228276 1.104205 3.408931 3.038762 2.223990 3.415015 3.034067 5.304883 5.358276 6.611762 6.618293 7.713267 7.663579 2.462541 0.000000 9.254956 5.352632 9.922327 4.807449 6.721071 11.987928 10.062389 4.241393 4.376488 10.632154 2.184766 1.109988 2.812966 2.738356 2.203658 3.043344 3.302602 5.523063 6.006128 6.620027 7.331688 8.197264 7.839345 3.076779 1.787536 0.000000 9.994840 6.670339 11.121318 6.714206 7.779118 12.941924 11.040950 4.980176 5.056765 11.511292 2.183605 2.800159 1.109568 2.718301 3.006726 2.200311 4.183652 6.429796 7.187178 7.382723 8.584977 9.322403 8.741006 3.088188 3.866287 2.742757 0.000000 10.372346 6.515292 11.225768 6.831802 7.297498 12.720273 10.717494 4.683422 5.391537 11.303236 2.227243 3.414446 1.105536 2.983896 3.426604 2.228622 4.394790 6.681903 7.258582 7.734903 8.632563 9.471007 9.024205 2.490628 4.300284 3.875625 1.784901 0.000000 7.580412 4.518581 8.545042 5.197338 5.468095 10.136540 8.285969 2.736890 2.734491 8.697192 2.189396 3.555008 2.827126 1.109449 4.619650 4.278419 2.172857 3.990629 4.748304 4.965415 6.094323 6.778358 6.248637 2.521754 4.026289 3.764936 2.998531 2.807346 0.000000 7.545390 4.885457 8.737926 5.079937 6.203084 10.712333 8.953659 3.421908 2.661093 9.285050 2.173320 2.839249 2.808369 1.111064 4.083481 4.077523 2.159877 4.035813 4.957031 4.926897 6.322187 6.933364 6.289109 3.080198 3.420847 2.524044 2.492778 3.357172 1.789206 0.000000 11.606427 7.000400 12.035844 6.292433 8.119472 13.954980 11.885649 5.884343 6.622200 12.628507 3.371395 2.213785 3.255800 4.624115 1.104434 2.231772 5.356124 7.751739 8.042860 8.937363 9.347254 10.355125 10.124780 3.877472 2.801423 2.395512 3.473497 4.248569 5.450480 4.619543 0.000000 11.541219 6.182033 11.578441 5.586645 7.030842 13.232053 11.041474 5.105423 6.476441 11.941134 3.023275 2.199959 3.249966 4.486686 1.104914 2.210757 5.034480 7.496500 7.537483 8.821317 8.803461 9.958290 9.919383 2.986006 2.402337 3.057812 3.966301 4.009235 5.197468 4.897457 1.774064 0.000000 12.013780 7.134307 12.418910 7.021081 7.838330 13.912507 11.745014 5.586624 6.846121 12.553370 2.989123 3.228890 2.197931 4.441978 2.210633 1.105342 5.522821 8.044460 8.320401 9.281381 9.667346 10.717761 10.496628 2.938144 3.954920 3.978469 3.066060 2.420472 4.710895 4.866925 2.968965 2.336609 0.000000 12.145023 7.915779 12.917692 7.660344 8.883216 14.667834 12.604984 6.360469 7.046538 13.273938 3.382128 3.290490 2.214401 4.630744 2.233553 1.104498 5.877716 8.348687 8.847494 9.458317 10.233525 11.157302 10.759705 3.874121 4.265525 3.553182 2.407187 2.787791 5.028279 4.639502 2.399695 2.948623 1.775184 0.000000 6.896934 2.757367 7.187037 2.586080 4.287176 9.190459 7.280561 2.073869 2.133624 7.843949 2.781113 2.760879 4.230058 2.177611 4.298968 5.011488 1.108068 2.938928 3.211995 4.222417 4.541046 5.474885 5.295721 3.100193 2.390578 2.800143 4.419630 4.884691 3.089027 2.524714 4.886782 4.675325 5.608214 5.851476 0.000000 6.872439 2.399062 6.826959 3.645177 2.894534 8.058972 5.980340 1.038601 2.691952 6.680649 3.503720 4.501655 4.748854 2.826721 5.677136 5.792245 2.124367 3.119618 3.059214 4.363578 4.239052 5.232504 5.236571 3.050198 4.304457 5.029263 5.292962 4.747877 2.660523 3.804482 6.629944 5.799525 5.930895 6.793338 2.979740 0.000000 5.178380 4.186891 6.630125 4.807651 5.463328 8.665935 7.177122 3.309373 1.020989 7.244921 4.082147 4.753548 5.023808 2.571032 6.205327 6.344455 2.160557 2.073205 3.383498 2.609208 4.559190 4.843784 4.002364 4.586434 4.886216 4.482278 4.818031 5.324535 2.688305 2.389280 6.779283 6.844396 7.003859 6.999938 2.787248 3.429030 0.000000 2.837049 5.055548 5.013415 5.815590 6.106047 7.185561 6.265160 4.940139 2.678277 5.866481 6.435795 7.000968 7.426007 4.942356 8.509747 8.742104 4.164293 2.185936 3.426431 1.094603 3.914599 3.460128 2.160832 6.823008 6.946462 6.673807 7.189999 7.668838 4.934780 4.764386 9.035944 9.090335 9.384204 9.395820 4.605565 4.894005 2.405879 0.000000 4.980630 2.915130 2.902783 3.682718 2.927073 4.386849 2.534553 4.546167 4.653063 3.304033 7.404818 7.652484 8.893936 6.564563 9.042109 9.739433 5.063685 3.474212 2.172396 3.914327 1.094146 2.166910 3.415320 7.142231 6.936857 7.867547 9.240860 9.188558 6.797970 7.093925 9.724469 9.035568 10.025726 10.718687 5.097996 4.666744 5.520693 5.008712 0.000000 6.033838 6.971658 2.987062 7.841314 6.345858 1.004521 2.277166 8.423261 8.338392 1.999570 11.391442 11.811577 12.805884 10.431186 13.185626 13.761092 9.030258 7.019682 6.076479 6.760710 4.748599 4.391400 5.579537 11.046108 11.130433 12.032158 13.148637 12.926371 10.415278 10.949043 13.917154 13.141166 13.958562 14.758409 9.236063 8.211975 9.008630 7.669656 4.222851 0.000000 5.658340 4.737529 3.498645 6.023085 3.878423 2.947878 0.996747 5.859506 6.195076 1.994627 8.846622 9.496660 10.182049 7.956393 10.789696 11.172276 6.697175 5.101203 4.139955 5.249493 3.274563 3.530247 4.569080 8.387998 8.925974 9.863523 10.624700 10.171770 7.794696 8.637382 11.642275 10.736099 11.268478 12.193946 7.126430 5.452714 6.929176 6.194266 2.901890 3.066536 0.000000 C13H18ClN3O4S2 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 0 361.73979999999983 AuxInfo=1/0/N:15,16,12,13,14,20,21,11,23,18,22,19,17,1,9,8,10,6,7,4,5,3,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:41ClSSO1O1OONNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;s3s6s7;;s11;s11;s11;s12;s13s15;s8s9s14;s9;s2s18;s18;s19;s3s21;s1s20s22;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s8;s9;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4294235 0.0854300 0.0756550 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= 17391 NPrTT= 85612 LenC2= 13533 LenP2D= 40493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.01D-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= 264 265 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2224.96911688702 -2223.78634956656 1.182767320463 -2223.16617789379 0.620171672774 -2225.31075333136 -2.144575437573 -2225.72537018576 -0.414616854398 -2225.72118405595 0.004186129807 -2225.75829962094 -0.037115564990 -2225.76687415444 -0.008574533505 -2225.76735434603 -0.000480191580 -2225.76759634558 -0.000241999557 -2225.76762987669 -0.000033531104 -2225.76763421427 -0.000004337580 -2225.76757508974 0.000059124523 -2225.76757578509 -0.000000695345 -2225.76757245790 0.000003327194 -2225.76757942989 -0.000006971994 -2225.76757969662 -0.000000266728 -2225.76757970812 -0.000000011506 -2225.76757970892 -0.000000000795 -2225.76757970927 -0.000000000350 -2225.76757970933 -0.000000000060 -2225.76757970933 0.000000000003 -2225.76757971 22 2.217859472343e+03 -1.008717436341e+04 3.224242474472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 8.64D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 3.00D+02 3.62D+00. 123 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.19D+00 1.25D-01. 123 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.61D-03 4.43D-03. 98 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.49D-07 5.84D-05. 16 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 4.40D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.47D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.938 -11.927 231.366 -2.562 1.962 158.833 641.651 -55.672 493.421 -27.598 27.560 359.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5734.700S 2017-04-21T05:41:45.000+02:00 -100.72166 -88.31827 -88.10807 -18.82257 -18.81868 -18.78179 -18.77834 -14.14149 -14.06137 -14.04920 -10.00928 -10.00810 -10.00040 -9.97305 -9.96525 -9.95417 -9.94911 -9.93129 -9.91128 -9.89867 -9.89471 -9.89441 -9.89300 -9.20062 -7.90930 -7.70784 -7.02669 -7.01274 -7.01185 -5.92894 -5.92757 -5.92655 -5.73169 -5.72775 -5.71557 -1.03674 -0.99438 -0.94168 -0.91980 -0.89619 -0.85201 -0.83242 -0.79205 -0.77008 -0.75002 -0.71979 -0.71871 -0.69709 -0.65441 -0.64306 -0.63952 -0.62747 -0.60245 -0.58378 -0.55463 -0.52756 -0.52037 -0.51449 -0.50584 -0.50110 -0.48321 -0.46288 -0.45482 -0.44026 -0.43917 -0.43480 -0.42715 -0.42411 -0.41651 -0.41485 -0.40755 -0.39429 -0.39057 -0.37450 -0.36976 -0.36673 -0.36247 -0.34834 -0.33813 -0.33031 -0.30597 -0.30365 -0.29995 -0.29704 -0.29598 -0.28936 -0.28676 -0.28548 -0.27598 -0.27372 -0.27172 -0.26290 -0.26191 -0.25415 -0.25055 -0.24289 -0.24152 -0.22346 -0.20310 -0.11195 -0.09947 -0.08657 -0.06379 -0.05167 -0.04003 -0.02041 -0.01225 0.00306 0.01203 0.02640 0.04016 0.04469 0.05216 0.06670 0.07067 0.07706 0.08447 0.09490 0.09853 0.10141 0.10868 0.11448 0.11677 0.12582 0.13156 0.14024 0.14462 0.15310 0.16187 0.16527 0.17297 0.17889 0.18957 0.19887 0.20270 0.21213 0.21710 0.22811 0.24145 0.24630 0.25589 0.25806 0.26454 0.27542 0.27841 0.28298 0.29443 0.29948 0.30262 0.30798 0.31533 0.32356 0.32625 0.33128 0.33848 0.34203 0.34953 0.35618 0.36520 0.37077 0.37301 0.37840 0.37948 0.38267 0.38863 0.40156 0.40490 0.42066 0.42653 0.43824 0.44673 0.45356 0.45622 0.45893 0.46534 0.46851 0.47945 0.48296 0.49402 0.50265 0.51408 0.52301 0.53986 0.54054 0.55918 0.56035 0.56923 0.57803 0.58497 0.59550 0.60061 0.61342 0.61929 0.62282 0.62584 0.64684 0.67132 0.67466 0.68393 0.68856 0.69714 0.71483 0.72657 0.73628 0.75542 0.76607 0.76932 0.77191 0.78717 0.80042 0.82848 0.84285 0.85005 0.85392 0.86677 0.88510 0.89327 0.91661 0.92581 0.92778 0.93336 0.94179 0.95835 0.97351 0.98520 0.99600 0.99653 1.00981 1.01446 1.02607 1.05039 1.05606 1.06015 1.09021 1.10080 1.11456 1.12232 1.12965 1.14450 1.15927 1.17900 1.19842 1.23012 1.26284 1.29865 1.31852 1.36445 1.38837 1.41048 1.47347 1.50110 1.52483 1.53825 1.54581 1.55090 5.05510 5.06507 5.11991 5.12517 5.16091 5.21133 5.86109 5.89483 5.90253 7.40029 7.47442 8.83269 22.24071 22.46815 22.49465 22.54444 22.56634 22.60057 22.61018 22.63717 22.64988 22.65728 22.67465 22.68835 22.75805 31.29099 31.43289 31.50982 41.38046 41.40698 41.42023 41.43206 191.64102 191.73300 217.73588 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 Cl S S O O O O N N N 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 -0.001307 0.943109 0.276539 -0.506998 -0.523056 -0.355941 -0.425788 -0.450688 -0.436793 -0.069120 0.044176 -0.502858 -0.483429 -0.552028 -0.434009 -0.431011 -0.161751 0.613567 -0.312253 -0.382242 -0.159276 -0.285185 -0.090415 0.250372 0.256265 0.187495 0.188085 0.227040 0.231049 0.208879 0.208582 0.224058 0.223219 0.206350 0.333014 0.290350 0.315358 0.263084 0.322047 0.363308 0.388201 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 Cl S S O O O O N N N C C C C C C C C C C C C C -0.001307 0.943109 0.276539 -0.506998 -0.523056 0.007367 -0.037586 -0.160338 -0.121435 -0.069120 0.294548 -0.059098 -0.068304 -0.112100 -0.001369 -0.001442 0.171263 0.613567 -0.312253 -0.119157 0.162771 -0.285185 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