Gaussian 09 GINC-KIMIK2019 CBGUSER 000205663 EM64L-G09RevD.01 15-Nov-2017 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 321.69409999999976 0 1 AuxInfo=1/0/N:9,10,14,15,20,21,18,19,11,12,7,13,22,17,8,16,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38ClSO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s11s13;s12s13;s5s6s13;s6;s17;s17;s18;s19;s1s20s21;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16647.inp" -scrdir="/scratch/" chk=000205663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205663 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 3 4 7 8 16 16 17 34 9 10 23 11 12 24 25 26 27 28 29 14 30 15 31 14 15 16 32 33 18 19 20 35 21 36 22 37 22 38 1.7237 1.4526 1.4527 1.7859 1.7543 1.2119 1.4111 1.4317 1.0231 1.5245 1.5223 1.1191 1.3954 1.3959 1.0978 1.1002 1.1015 1.0995 1.1021 1.096 1.3996 1.0962 1.3991 1.0972 1.3995 1.3998 1.5063 1.0917 1.0903 1.4072 1.4125 1.3945 1.097 1.3941 1.0878 1.3973 1.0916 1.3976 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 16 16 17 2 2 2 9 9 10 2 2 11 7 7 7 24 24 25 7 7 7 27 27 28 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 5 5 6 6 6 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 8 7 8 8 17 34 34 9 10 23 10 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 15 16 16 13 32 32 13 33 33 6 13 13 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 20 21 21 120.0349 109.337 107.6371 107.4272 107.4656 103.7512 125.9603 118.364 115.6721 107.7671 109.7868 110.1487 111.9646 108.1688 108.9826 119.8105 119.638 120.5091 111.2294 112.2365 111.9186 106.7012 106.9545 107.4893 110.8541 111.8906 112.6129 106.2402 106.8067 108.0987 119.9461 120.4062 119.6339 119.9826 120.1626 119.8467 120.8812 118.7758 120.3016 119.341 120.3399 120.3054 119.3056 120.1219 120.555 123.383 123.8393 112.7751 122.3723 117.2015 120.4261 119.6247 120.5394 119.8359 119.7225 120.8883 119.3892 119.3359 120.1824 120.4817 119.1308 120.4176 120.4516 119.1956 119.0444 121.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 17 17 34 34 16 16 34 34 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 2 2 12 12 2 2 11 11 8 8 30 30 8 8 31 31 15 15 16 16 14 14 16 16 14 14 15 15 6 6 19 19 6 6 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 10 23 9 10 23 9 10 23 11 12 11 12 11 12 5 13 5 13 18 19 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 13 32 13 32 13 33 13 33 11 32 11 32 12 33 12 33 5 6 5 6 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 1 21 1 21 1 20 1 20 72.4158 -49.7716 -169.7866 -59.3531 178.4596 58.4446 -172.9733 64.8393 -55.1757 -158.9706 18.6722 -28.3813 149.2616 85.2114 -97.1457 0.5042 179.935 -178.7674 0.6635 1.3485 -178.7663 -179.3627 0.5225 176.9975 -63.5375 57.425 -62.17 57.2949 178.2574 57.9294 177.3943 -61.6432 173.596 55.1982 -66.8098 53.9414 -64.4565 173.5356 -65.6816 175.9205 53.9125 179.5614 0.9185 1.9394 -176.7035 -179.6978 -0.736 -2.0717 176.8901 -0.4977 -179.1563 178.1557 -0.5028 0.7584 179.2436 -178.2067 0.2785 -0.8088 177.8502 -178.4737 0.1853 0.6784 -177.8 178.3078 -0.1707 64.0424 -115.3854 -113.6364 66.9358 179.87 -0.1473 -0.0116 179.9711 -179.8672 0.1507 0.0204 -179.9617 0.0014 -179.9908 -179.9814 0.0264 -0.0187 179.9871 179.9637 -0.0306 179.9966 0.0 -0.0112 179.9922 -179.9879 0.0087 0.0063 -179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 11545 LenP2D= 35653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.87D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00409 0.00458 0.00515 0.00924 0.01263 0.01407 0.01520 0.01693 0.01738 0.01775 0.01982 0.02046 0.02073 0.02091 0.02105 0.02113 0.02114 0.02123 0.02126 0.02128 0.02134 0.02144 0.02149 0.02159 0.02263 0.03255 0.04531 0.04718 0.05483 0.05546 0.05792 0.05828 0.06075 0.08573 0.08776 0.12508 0.13825 0.14822 0.15467 0.15869 0.15930 0.15993 0.15997 0.16000 0.16000 0.16001 0.16002 0.16010 0.16018 0.16036 0.16132 0.16217 0.16509 0.17538 0.18802 0.20970 0.21985 0.22031 0.22918 0.23146 0.23424 0.23887 0.24420 0.24811 0.24999 0.25071 0.25304 0.26785 0.29393 0.29925 0.30588 0.32010 0.32329 0.32958 0.33463 0.33573 0.33695 0.33770 0.33943 0.34001 0.34008 0.34108 0.34304 0.34624 0.34658 0.34750 0.34859 0.35102 0.36571 0.41018 0.41576 0.41912 0.42192 0.43396 0.44178 0.44688 0.45405 0.45653 0.46049 0.46173 0.46664 0.46920 0.48814 0.51606 0.58360 0.94752 0.97347 RFO step: Lambda=-8.99336882D-08. 1 2 3 0.00127214 0.00000106 0.00000000 0.00000054 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.44509 3.10141 3.09804 3.78555 3.59126 2.39874 2.63604 2.69005 1.93157 2.88639 2.88169 2.08755 2.65565 2.65251 2.09040 2.08646 2.08555 2.09058 2.08725 2.08637 2.66429 2.06940 2.66846 2.07001 2.68276 2.68546 2.85635 2.06813 2.07227 2.68620 2.68664 2.66637 2.06143 2.66165 2.07385 2.65927 2.06673 2.66219 2.06643 2.13210 1.87798 1.85813 1.86352 1.87053 1.84290 2.24024 2.03386 2.00808 1.83675 1.87031 1.75380 2.02882 1.96140 1.98159 2.07058 2.05700 2.15352 1.90329 1.93810 1.94109 1.88961 1.89302 1.89750 1.90342 1.92685 1.96104 1.88863 1.88304 1.89903 2.05736 2.10197 2.12323 2.05899 2.09255 2.13076 2.08762 2.03620 2.15847 2.10548 2.11584 2.06170 2.10210 2.06408 2.11562 2.15654 2.11409 2.01239 2.15031 2.04614 2.08674 2.08840 2.08732 2.10746 2.10755 2.09825 2.07739 2.09110 2.09249 2.09960 2.07326 2.10448 2.10545 2.08409 2.07977 2.11933 1.42935 -0.74037 -2.81433 -0.88763 -3.05735 1.15188 -2.87459 1.23887 -0.83509 -2.78568 0.28892 -0.47762 2.59699 1.50447 -1.70411 0.05462 -3.10620 -3.03584 0.08652 0.03608 -3.10899 3.12718 -0.01789 3.00790 -1.19451 0.92106 -1.20925 0.87153 2.98710 1.11543 -3.08697 -0.97140 3.07490 1.00203 -1.12134 1.02732 -1.04554 3.11427 -1.28817 2.92215 0.79877 3.11244 0.00807 0.04178 -3.06258 -3.11282 -0.01532 -0.04164 3.05585 -0.00170 -3.12358 3.10219 -0.01969 0.00144 3.08719 -3.09503 -0.00928 -0.03616 3.08632 -3.13388 -0.01140 0.03627 -3.04781 3.13076 0.04668 0.34989 -2.77298 -2.74587 0.41444 3.13526 -0.01163 -0.00278 3.13352 -3.13675 0.00378 0.00150 -3.14115 0.00197 -3.14062 -3.13427 0.00633 0.00059 3.14110 -3.13995 0.00055 3.14154 0.00016 0.00095 -3.14044 3.14036 -0.00144 -0.00014 3.14125 -0.00003 0.00002 0.00002 0.00005 0.00004 -0.00011 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00005 0.00006 0.00077 0.00034 -0.00006 0.00007 0.00008 0.00000 -0.00017 -0.00006 -0.00007 -0.00003 0.00004 0.00005 0.00005 0.00006 0.00004 0.00007 0.00006 0.00012 0.00000 0.00002 -0.00001 0.00001 0.00009 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00005 -0.00001 0.00007 0.00002 0.00007 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00013 -0.00010 0.00016 -0.00002 -0.00001 0.00002 -0.00003 0.00007 -0.00016 -0.00036 0.00029 0.00004 0.00001 0.00003 -0.00013 0.00011 0.00006 0.00012 0.00003 -0.00008 -0.00010 -0.00004 0.00016 0.00000 0.00002 -0.00015 0.00000 -0.00004 -0.00006 0.00009 -0.00003 -0.00006 -0.00003 0.00008 0.00002 -0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00017 -0.00018 -0.00006 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0.00000 -0.00019 -0.00033 -0.00043 -0.00042 -0.00052 -0.00012 -0.00013 -0.00013 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 0.00031 0.00007 0.00027 0.00004 -0.00017 0.00007 -0.00013 0.00012 -0.00036 -0.00032 -0.00012 -0.00008 0.00007 0.00015 -0.00017 -0.00009 0.00031 0.00027 -0.00015 -0.00019 -0.00016 -0.00026 0.00034 0.00025 0.00079 0.00097 0.00030 0.00048 -0.00008 -0.00011 0.00002 -0.00001 0.00012 0.00003 0.00002 -0.00007 0.00001 -0.00009 0.00003 -0.00006 -0.00008 0.00006 0.00001 0.00014 -0.00009 -0.00007 0.00000 0.00003 0.00013 0.00011 -0.00001 -0.00003 -0.00004 0.00003 0.00004 0.00089 0.00040 -0.00015 0.00013 0.00006 0.00000 -0.00017 -0.00009 -0.00005 -0.00004 0.00006 0.00006 0.00004 0.00004 0.00004 0.00006 0.00005 0.00011 0.00000 -0.00003 0.00001 0.00002 0.00012 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00005 0.00002 0.00008 0.00001 0.00005 0.00002 0.00007 0.00007 -0.00022 -0.00013 0.00014 0.00007 -0.00009 0.00001 0.00006 0.00007 -0.00014 -0.00036 0.00033 0.00001 -0.00002 0.00010 -0.00022 0.00012 0.00004 0.00016 0.00003 -0.00009 -0.00008 -0.00007 0.00013 0.00004 0.00001 -0.00013 0.00002 -0.00007 -0.00007 0.00013 -0.00006 -0.00006 -0.00013 0.00019 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00030 -0.00029 -0.00004 0.00021 -0.00016 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00005 0.00001 -0.00006 0.00006 -0.00001 -0.00005 0.00003 0.00007 -0.00010 0.00195 0.00160 0.00184 0.00190 0.00155 0.00179 0.00176 0.00141 0.00165 -0.00133 -0.00119 -0.00129 -0.00116 -0.00134 -0.00121 0.00018 0.00031 0.00084 0.00097 -0.00039 -0.00052 -0.00104 -0.00117 -0.00122 -0.00121 -0.00116 -0.00116 -0.00115 -0.00110 -0.00084 -0.00083 -0.00078 -0.00068 -0.00062 -0.00056 -0.00086 -0.00080 -0.00074 -0.00120 -0.00114 -0.00108 0.00039 0.00024 0.00026 0.00011 -0.00026 -0.00014 -0.00012 0.00000 -0.00019 -0.00018 -0.00004 -0.00002 -0.00008 -0.00030 -0.00020 -0.00042 0.00000 -0.00001 -0.00040 -0.00041 0.00014 0.00035 0.00057 0.00078 0.00136 0.00124 0.00094 0.00082 -0.00020 -0.00032 -0.00007 -0.00018 0.00016 0.00008 0.00004 -0.00005 0.00006 -0.00002 0.00018 0.00010 0.00000 0.00002 0.00008 0.00010 -0.00006 -0.00002 0.00002 0.00005 0.00003 -0.00001 0.00000 -0.00003 3.44505 3.10144 3.09809 3.78644 3.59166 2.39859 2.63617 2.69011 1.93158 2.88621 2.88161 2.08749 2.65561 2.65257 2.09046 2.08650 2.08560 2.09062 2.08731 2.08642 2.66441 2.06939 2.66843 2.07001 2.68278 2.68558 2.85637 2.06814 2.07225 2.68618 2.68666 2.66640 2.06142 2.66170 2.07387 2.65935 2.06674 2.66223 2.06645 2.13217 1.87804 1.85791 1.86339 1.87067 1.84297 2.24014 2.03387 2.00814 1.83681 1.87017 1.75345 2.02915 1.96141 1.98157 2.07068 2.05678 2.15364 1.90333 1.93826 1.94112 1.88952 1.89294 1.89743 1.90355 1.92689 1.96105 1.88850 1.88306 1.89896 2.05729 2.10211 2.12317 2.05893 2.09243 2.13095 2.08766 2.03619 2.15846 2.10546 2.11583 2.06173 2.10209 2.06438 2.11533 2.15650 2.11430 2.01222 2.15027 2.04615 2.08676 2.08839 2.08728 2.10751 2.10752 2.09827 2.07740 2.09114 2.09250 2.09954 2.07333 2.10446 2.10539 2.08412 2.07983 2.11923 1.43130 -0.73877 -2.81249 -0.88573 -3.05580 1.15367 -2.87283 1.24028 -0.83343 -2.78701 0.28773 -0.47890 2.59583 1.50314 -1.70531 0.05480 -3.10589 -3.03500 0.08749 0.03569 -3.10951 3.12614 -0.01906 3.00668 -1.19571 0.91990 -1.21041 0.87038 2.98600 1.11460 -3.08780 -0.97218 3.07422 1.00141 -1.12190 1.02646 -1.04635 3.11352 -1.28937 2.92101 0.79769 3.11283 0.00831 0.04204 -3.06247 -3.11308 -0.01546 -0.04177 3.05585 -0.00189 -3.12375 3.10216 -0.01971 0.00135 3.08689 -3.09524 -0.00970 -0.03616 3.08631 -3.13429 -0.01182 0.03641 -3.04746 3.13133 0.04745 0.35125 -2.77175 -2.74493 0.41525 3.13506 -0.01195 -0.00284 3.13333 -3.13659 0.00386 0.00154 -3.14120 0.00203 -3.14064 -3.13409 0.00644 0.00059 3.14112 -3.13987 0.00066 3.14148 0.00013 0.00097 -3.14039 3.14039 -0.00144 -0.00014 3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000016 0.005517 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 3 4 7 8 16 16 17 34 9 10 23 11 12 24 25 26 27 28 29 14 30 15 31 14 15 16 32 33 18 19 20 35 21 36 22 37 22 38 1.8231 1.6412 1.6394 2.0032 1.9004 1.2694 1.3949 1.4235 1.0221 1.5274 1.5249 1.1047 1.4053 1.4036 1.1062 1.1041 1.1036 1.1063 1.1045 1.1041 1.4099 1.0951 1.4121 1.0954 1.4197 1.4211 1.5115 1.0944 1.0966 1.4215 1.4217 1.411 1.0909 1.4085 1.0974 1.4072 1.0937 1.4088 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 16 16 17 2 2 2 9 9 10 2 2 11 7 7 7 24 24 25 7 7 7 27 27 28 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 5 5 6 6 6 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 8 7 8 8 17 34 34 9 10 23 10 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 15 16 16 13 32 32 13 33 33 6 13 13 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 20 21 21 122.1602 107.6001 106.4628 106.7717 107.1736 105.5906 128.3561 116.5314 115.0545 105.2379 107.1611 100.4855 116.2426 112.3798 113.5366 118.6354 117.8574 123.3877 109.0506 111.0449 111.2165 108.2667 108.462 108.7185 109.0582 110.4002 112.3592 108.2108 107.8904 108.8065 117.878 120.4342 121.6523 117.9715 119.8944 122.0837 119.6116 116.6658 123.6712 120.6354 121.2288 118.1266 120.4416 118.263 121.2161 123.5608 121.1287 115.3012 123.2034 117.2351 119.5612 119.6563 119.5945 120.7485 120.7536 120.2209 119.0255 119.811 119.891 120.2979 118.7892 120.5776 120.6331 119.4097 119.1619 121.4284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 17 17 34 34 16 16 34 34 2 2 2 10 10 10 23 23 23 2 2 2 9 9 9 23 23 23 2 2 12 12 2 2 11 11 8 8 30 30 8 8 31 31 15 15 16 16 14 14 16 16 14 14 15 15 6 6 19 19 6 6 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 10 23 9 10 23 9 10 23 11 12 11 12 11 12 5 13 5 13 18 19 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 13 32 13 32 13 33 13 33 11 32 11 32 12 33 12 33 5 6 5 6 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 1 21 1 21 1 20 1 81.896 -42.4203 -161.249 -50.8572 -175.1735 65.9978 -164.702 70.9818 -47.8469 -159.6079 16.554 -27.3654 148.7965 86.2 -97.638 3.1294 -177.9721 -173.941 4.9574 2.0674 -178.1317 179.1742 -1.0249 172.3397 -68.4401 52.773 -69.285 49.9351 171.1482 63.9097 -176.8701 -55.6571 176.1786 57.4123 -64.2481 58.8611 -59.9053 178.4343 -73.8069 167.4268 45.7664 178.3297 0.4625 2.3941 -175.4731 -178.3512 -0.8779 -2.386 175.0873 -0.0972 -178.9679 177.7426 -1.1281 0.0822 176.8828 -177.3324 -0.5318 -2.0717 176.8333 -179.5584 -0.6534 2.0781 -174.6268 179.3792 2.6743 20.0474 -158.8802 -157.3269 23.7454 179.6373 -0.6663 -0.1591 179.5372 -179.7224 0.2169 0.0861 -179.9747 0.1126 -179.9444 -179.5802 0.3628 0.0339 179.9715 -179.9061 0.0316 179.9971 0.0089 0.0543 -179.9338 179.9295 -0.0823 -0.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.69409999999976 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97427 1.01004 1.08651 0.92473 1.78342 1.80328 1.80238 0.22824 0.22696 0.22758 0.68484 0.93389 0.91637 0.52758 0.94841 0.96311 0.74090 1.22758 0.97483 1.00635 1.14228 0.43314 1.79967 1.80070 1.80044 0.20845 0.20764 0.20760 0.74555 0.76151 0.75859 0.48846 0.32059 0.28842 1.13252 0.85909 0.95304 1.03101 1.21853 1.19782 0.99816 0.45038 0.44581 0.29779 1.13251 0.85909 0.95211 1.03503 1.18739 1.03409 1.19380 0.42698 0.32137 0.44477 1.13243 0.85923 0.97197 0.84257 1.28352 1.10649 1.02613 0.37571 0.23797 0.35728 1.15918 0.83107 0.82420 0.76075 0.96641 0.99522 1.14644 0.15599 0.17128 0.46839 1.17426 0.81404 0.72102 0.64111 0.91254 0.86243 0.88445 0.10795 0.06495 0.14067 1.17424 0.81384 0.74431 0.54865 0.87663 0.88413 0.90661 -0.08638 0.17146 0.09506 1.17418 0.81433 0.72175 0.69304 0.84539 0.94639 0.93953 0.09773 0.22594 0.21208 1.17418 0.81435 0.72178 0.68879 0.92568 0.86693 0.93965 0.19347 0.13751 0.21863 1.17437 0.81398 0.75414 0.53152 0.93351 0.82437 0.86249 0.02389 0.14619 0.17019 1.17437 0.81397 0.75424 0.53296 0.92560 0.82535 0.86912 -0.03275 0.20597 0.16805 1.17433 0.81382 0.75747 0.43920 0.91186 0.83851 0.86821 -0.08688 0.05276 -0.04890 1.17437 0.81398 0.75345 0.56127 0.92012 0.83580 0.86793 0.05705 0.19953 0.18572 1.17435 0.81399 0.75118 0.55557 0.92787 0.82898 0.87360 0.10577 0.18993 0.17261 1.17443 0.81390 0.78760 0.26751 0.92061 0.84439 0.76239 0.09209 0.07856 0.16644 1.17437 0.81410 0.76613 0.29124 0.80913 0.94505 0.82671 -0.11853 -0.18832 0.16749 1.17433 0.81408 0.75254 0.54329 0.91971 0.94031 0.77859 0.00094 0.16005 0.22576 1.17432 0.81410 0.74888 0.53691 0.93013 0.90853 0.80347 0.15349 0.12177 0.24676 1.17436 0.81403 0.75225 0.52824 0.93724 0.91230 0.77934 0.05164 0.05132 0.21087 1.17435 0.81408 0.75359 0.49931 0.91855 0.92410 0.78842 -0.01775 0.10977 0.21576 1.17436 0.81400 0.75385 0.60569 0.79517 0.95414 0.85401 -0.06160 0.04331 0.23682 0.50166 0.22891 0.50971 0.26323 0.50751 0.24521 0.50649 0.22782 0.50912 0.25607 0.50514 0.23756 0.51423 0.24809 0.50821 0.20699 0.50728 0.20100 0.51333 0.21851 0.51542 0.21530 0.49456 0.18799 0.50148 0.18577 0.51850 0.24898 0.51269 0.22967 0.51344 0.23137 -0.8601 5.7077 -3.6069 6.8064 -180.1862 -141.9408 -144.5255 15.0000 -16.6729 0.2035 -24.6354 13.6101 11.0253 15.0000 -16.6729 0.2035 8.8040 10.0111 6.0965 -19.3902 80.2499 -82.6929 4.8846 -7.1796 -11.5156 -2.3067 -19755.7206 -1265.4323 -590.0038 800.9370 -614.5737 48.4234 94.7930 -110.0016 106.2113 -3131.8904 -3225.8435 -294.0042 -107.1257 -6.1387 17.5841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.69409999999976 AuxInfo=1/0/N:9,10,14,15,20,21,18,19,11,12,7,13,22,17,8,16,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38ClSO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s11s13;s12s13;s5s6s13;s6;s17;s17;s18;s19;s1s20s21;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.018017 0.000000 13.332740 1.641194 0.000000 13.847770 1.639414 2.871505 0.000000 7.010573 6.895652 7.703174 7.276104 0.000000 6.058800 6.963790 7.398062 7.826972 2.348369 0.000000 13.633872 2.003225 2.948666 2.931879 7.778538 7.683527 0.000000 11.155153 1.900415 2.841280 2.852913 5.037523 5.097123 3.109794 0.000000 15.147950 2.820331 3.519152 3.161739 9.142737 9.172375 1.527411 4.384783 0.000000 13.210097 2.853241 3.147058 4.208043 7.983908 7.434511 1.524927 3.538400 2.591949 0.000000 10.838623 2.854159 4.107707 3.145520 4.241040 4.890128 3.822983 1.405309 5.020204 4.506710 0.000000 10.316672 2.841605 3.066209 4.069692 4.863692 4.337059 3.934048 1.403649 5.284681 3.831629 2.473081 0.000000 8.451638 4.690490 5.378640 5.400580 2.424807 2.456161 5.599224 2.790487 7.011165 5.690172 2.458265 2.459042 0.000000 9.515900 4.164538 5.223720 4.522684 2.840311 3.703887 5.047220 2.411546 6.343320 5.497236 1.409883 2.838407 1.419658 0.000000 8.919327 4.158531 4.460045 5.205540 3.699531 2.939891 5.133636 2.413200 6.555494 4.965306 2.840711 1.412087 1.421084 2.455326 0.000000 7.050132 6.199826 6.853379 6.838007 1.269360 1.394932 7.040906 4.300108 8.471561 7.062288 3.808618 3.869778 1.511514 2.495224 2.585721 0.000000 4.637011 8.386962 8.787421 9.228790 2.981183 1.423514 9.073879 6.518713 10.571758 8.772259 6.254626 5.735925 3.835851 4.996391 4.332862 2.537060 0.000000 4.114970 9.244269 9.772871 9.895901 2.898062 2.502631 10.000280 7.346001 11.467923 9.853861 6.853477 6.736046 4.560191 5.487433 5.339262 3.069316 1.421475 0.000000 4.103842 9.123029 9.348181 10.134308 4.379753 2.428998 9.696988 7.329350 11.213558 9.183592 7.269284 6.367158 4.851350 6.119184 5.021347 3.768387 1.421711 2.456810 0.000000 2.797031 10.632215 11.113315 11.305319 4.256593 3.774678 11.354646 8.736670 12.835197 11.143377 8.262276 8.072457 5.957771 6.894002 6.665059 4.476071 2.448728 1.410984 2.821051 0.000000 2.794839 10.527714 10.742688 11.515015 5.380005 3.732848 11.088853 8.724047 12.608478 10.555958 8.611620 7.769329 6.186415 7.408680 6.416153 4.985791 2.460282 2.843345 1.408483 2.456081 0.000000 1.823065 11.196631 11.536814 12.030333 5.310233 4.235927 11.833603 9.332240 13.343483 11.445895 9.030183 8.508277 6.633569 7.722787 7.108187 5.250479 2.813949 2.438312 2.424792 1.407222 1.408768 0.000000 13.222531 2.457373 3.760066 3.069979 7.224892 7.330662 1.104683 3.038608 2.199584 2.211590 3.355397 4.037119 5.231933 4.510648 5.036981 6.597859 8.694262 9.526743 9.404718 10.880510 10.774191 11.431552 0.000000 15.639246 3.829745 4.536721 4.153921 9.762176 9.759085 2.158619 5.214507 1.106193 2.918911 5.749770 6.086822 7.688830 7.007626 7.287023 9.098525 11.128143 12.030892 11.730358 13.375239 13.105430 13.855366 2.555212 0.000000 15.598278 3.055852 3.213728 3.537171 9.740420 9.618367 2.182482 4.792863 1.104107 2.805133 5.640868 5.511828 7.502275 6.967565 6.866704 8.992904 11.023599 11.985910 11.592404 13.346241 12.994070 13.794396 3.115122 1.791190 0.000000 15.460841 2.899468 3.826300 2.626393 9.147871 9.444752 2.184276 4.507763 1.103628 3.532098 4.930879 5.599775 7.150328 6.309665 6.843725 8.604365 10.852154 11.644006 11.609497 13.035124 13.004237 13.646498 2.535049 1.793005 1.794197 0.000000 13.753025 3.858434 4.184786 5.059296 8.731540 8.136715 2.156613 4.537697 2.837281 1.106286 5.368551 4.838589 6.522792 6.307850 5.868888 7.822629 9.423616 10.514683 9.769477 11.767600 11.107219 12.022813 2.635290 2.729468 3.099594 3.869896 0.000000 13.604932 2.975882 2.670630 4.411457 8.530881 7.848473 2.172463 3.897551 2.865331 1.104523 5.070236 3.987316 6.149483 6.082624 5.223543 7.546952 9.185072 10.323438 9.522646 11.601888 10.896178 11.846802 3.109932 3.335483 2.636507 3.823202 1.790969 0.000000 12.127553 3.072318 3.408250 4.541996 7.126215 6.419618 2.196652 3.113533 3.547111 1.104059 4.065079 3.150940 4.846898 4.834088 4.103393 6.144256 7.729799 8.843259 8.103818 10.107849 9.468704 10.373051 2.513726 3.896108 3.840408 4.367639 1.786964 1.795873 0.000000 11.699646 2.960615 4.442062 2.710007 4.910381 5.856393 3.797009 2.175583 4.755212 4.797234 1.095077 3.455086 3.459721 2.192569 3.934569 4.687164 7.178402 7.660192 8.252383 9.061732 9.568430 9.909682 3.199597 5.449284 5.483927 4.454331 5.579106 5.419545 4.564200 0.000000 10.848201 2.930203 2.561473 4.355062 5.840017 5.041059 3.986183 2.168590 5.227633 3.621825 3.451598 1.095401 3.464037 3.932126 2.199337 4.779190 6.380488 7.481849 6.828672 8.763514 8.214885 9.071107 4.364813 6.052698 5.241308 5.667410 4.650080 3.482976 3.042650 4.337123 0.000000 9.388077 5.041136 6.214045 5.145433 2.482140 3.979408 5.831165 3.418118 7.053745 6.392593 2.187563 3.931986 2.162875 1.094405 3.434679 2.642247 5.088804 5.306891 6.341238 6.676524 7.526765 7.651466 5.157118 7.657021 7.765392 6.916536 7.131330 7.053417 5.756308 2.552009 5.025343 0.000000 8.348718 4.999850 5.011444 6.148629 4.055072 2.693675 5.942392 3.401092 7.361899 5.554156 3.935463 2.159396 2.199385 3.456680 1.096597 2.845951 3.935824 5.093214 4.381484 6.312264 5.757175 6.576778 5.944060 8.082997 7.572289 7.733591 6.423878 5.683696 4.639229 5.028176 2.513476 4.347201 0.000000 6.520245 6.594341 6.881744 7.638164 3.224600 1.022145 7.222704 4.812307 8.727449 6.802697 4.872010 3.863480 2.539916 3.893927 2.531693 2.065045 2.074496 3.378852 2.529781 4.523208 3.935870 4.728289 6.973028 9.298728 9.103520 9.103148 7.486347 7.152107 5.757814 5.907884 4.417350 4.400903 2.060783 0.000000 4.977560 8.936028 9.592138 9.421406 2.184293 2.750486 9.761661 7.044985 11.182345 9.782085 6.380721 6.618272 4.278253 4.980549 5.277599 2.781640 2.177652 1.090864 3.443719 2.180538 3.934164 3.432046 9.227150 11.765402 11.750027 11.260254 10.474203 10.295580 8.827005 7.087336 7.465446 4.630590 5.233571 3.752762 0.000000 4.960047 8.721974 8.818722 9.869281 4.895524 2.644669 9.214205 7.024329 10.725728 8.559526 7.160027 5.946160 4.823437 6.158518 4.703061 4.036767 2.190039 3.454081 1.097436 3.918463 2.165214 3.417014 9.013805 11.225386 11.037958 11.206915 9.117463 8.832689 7.475439 8.190944 6.267925 6.551497 3.940243 2.295618 4.354341 0.000000 2.925909 11.358901 11.913138 11.915945 4.696496 4.669830 12.119321 9.460079 13.575909 12.000773 8.868316 8.893146 6.670433 7.471352 7.498641 5.161628 3.440877 2.173715 3.914692 1.093665 3.444147 2.174684 11.593606 14.119219 14.125288 13.711085 12.631674 12.491279 10.986432 9.589964 9.636916 7.117272 7.224456 5.498204 2.513769 5.012085 0.000000 2.927610 11.180922 11.291077 12.261674 6.416847 4.606784 11.671428 9.435177 13.190243 11.016876 9.434014 8.397591 7.025258 8.293563 7.100034 5.927643 3.453267 3.936840 2.178668 3.446058 1.093510 2.179515 11.412385 13.659905 13.527354 13.654669 11.521114 11.306707 9.923728 10.420466 8.735729 8.483151 6.347230 4.626758 5.027666 2.497297 4.345462 0.000000 0.8540031 0.0636615 0.0615008 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= 243 243 243 243 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 11310 LenP2D= 34691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1755.62335336853 -1755.47864514544 0.144708223089 -1756.04226254008 -0.563617394643 -1756.01813436692 0.024128173162 -1756.23552266863 -0.217388301711 -1756.30672280762 -0.071200138992 -1756.31047245786 -0.003749650235 -1756.31259302748 -0.002120569621 -1756.31269043255 -0.000097405068 -1756.31269500822 -0.000004575674 -1756.31269660912 -0.000001600902 -1756.31266229561 0.000034313518 -1756.31266241937 -0.000000123766 -1756.31266229907 0.000000120300 -1756.31266260033 -0.000000301257 -1756.31266261745 -0.000000017118 -1756.31266261804 -0.000000000589 -1756.31266261817 -0.000000000133 -1756.31266261813 0.000000000039 -1756.31266261818 -0.000000000048 -1756.31266262 20 1.751810744078e+03 -7.993884692117e+03 2.554802618154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38403743e-01 2.24557120e+00 -1.41908330e+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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046736730 0.005241912 -0.002699580 -0.081792061 0.049215963 -0.068461751 0.050668016 0.068436337 0.165502754 0.078514763 -0.157149451 -0.065448472 -0.025445089 -0.069315520 0.014514489 -0.004184759 -0.003568466 0.002793219 0.007199871 0.045665687 -0.046139733 -0.050060972 -0.004350782 0.001768043 0.013972059 -0.003062160 -0.001158142 -0.003087502 0.010975740 0.003497422 0.005489956 -0.009265521 -0.013700570 0.004700146 0.011424210 0.012699224 -0.014237115 -0.000780490 -0.001488278 0.002755029 -0.006571568 -0.003621269 0.000043652 0.003936970 0.003742047 0.021368934 0.070612757 -0.016233212 0.017884667 0.003336149 -0.000107001 0.004368858 -0.015502291 0.004719344 0.003134843 -0.001359769 0.000461527 -0.003462157 -0.002935863 0.000667354 -0.000729011 0.007703020 -0.002265384 0.022359904 -0.003713250 0.001620776 0.000514796 -0.005865914 0.011791276 -0.002964514 0.003290855 -0.003503938 -0.000542029 0.000447659 0.004202983 -0.000411755 -0.002519326 0.000040335 0.001750883 0.000232390 -0.004280354 0.001490234 -0.001951713 0.002449328 -0.005670755 -0.000875223 0.000528949 0.001581365 0.000810663 0.000820731 0.001585434 -0.001140753 -0.001176038 -0.001111654 -0.001103424 -0.000866561 -0.001806746 0.001437853 0.002192801 0.002220879 -0.002207362 0.000147624 -0.001112703 0.005423176 -0.001640376 0.004298891 0.004199291 -0.001092442 -0.001167548 -0.000838301 0.000237387 -0.001380080 0.001686514 -0.000514511 0.165502754 0.030622798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.40233812297 -1756.40234976728 -0.000011644313 -1756.40234725995 0.000002507331 -1756.40235003179 -0.000002771844 -1756.40235009256 -0.000000060771 -1756.40235010816 -0.000000015599 -1756.40235011038 -0.000000002215 -1756.40235011048 -0.000000000104 -1756.40235011052 -0.000000000036 -1756.40235011 9 1.749638818416e+03 -7.866038554334e+03 2.492606526479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708929 -88.281002 -18.761459 -18.759766 -18.759088 -14.069665 -10.032892 -9.978986 -9.975719 -9.972365 -9.971744 -9.958938 -9.954663 -9.951827 -9.950228 -9.943957 -9.937261 -9.935972 -9.931267 -9.924224 -9.918582 -9.911663 -9.187930 -7.873780 -7.013705 -6.999954 -6.999614 -5.893835 -5.892028 -5.890141 -0.975948 -0.959241 -0.889710 -0.870519 -0.825236 -0.817075 -0.770692 -0.759908 -0.737552 -0.719994 -0.705334 -0.688775 -0.652055 -0.649603 -0.607900 -0.594015 -0.589786 -0.567236 -0.545362 -0.538698 -0.524398 -0.500511 -0.475269 -0.454827 -0.445446 -0.440338 -0.436760 -0.431134 -0.428292 -0.417031 -0.414020 -0.406875 -0.404553 -0.399546 -0.384315 -0.381575 -0.375697 -0.369235 -0.365074 -0.360347 -0.352265 -0.351295 -0.342249 -0.338009 -0.335473 -0.333392 -0.316603 -0.275003 -0.273013 -0.271291 -0.266263 -0.251937 -0.246548 -0.236718 -0.234302 -0.229961 -0.228038 -0.212720 -0.112427 -0.080254 -0.077128 -0.062710 -0.058718 -0.028293 -0.021107 -0.016812 0.000340 0.007570 0.030389 0.065831 0.072316 0.081289 0.082781 0.085106 0.088666 0.096135 0.122411 0.124444 0.126999 0.129612 0.131754 0.137553 0.140678 0.143163 0.156695 0.161359 0.167063 0.169843 0.170210 0.178946 0.185299 0.194627 0.203574 0.207608 0.218271 0.233841 0.238135 0.242763 0.250664 0.256193 0.262495 0.268182 0.270098 0.275450 0.288155 0.294105 0.296843 0.299992 0.306896 0.312007 0.315371 0.318393 0.321732 0.327171 0.333224 0.338085 0.342954 0.347109 0.349756 0.356206 0.366079 0.370562 0.373164 0.377486 0.381750 0.389380 0.392494 0.400273 0.405955 0.409455 0.413598 0.424341 0.435948 0.438506 0.447667 0.453284 0.469726 0.476958 0.484431 0.494396 0.504529 0.522316 0.538824 0.545714 0.568010 0.584146 0.588685 0.592574 0.602250 0.604989 0.608013 0.613687 0.635048 0.659564 0.668973 0.677124 0.683310 0.704154 0.714066 0.728427 0.748588 0.760988 0.765020 0.772734 0.786503 0.795083 0.800814 0.817531 0.828636 0.850550 0.868077 0.879237 0.886138 0.908752 0.915224 0.924730 0.936543 0.942514 0.951632 0.957730 0.988946 0.991092 1.012694 1.016708 1.027405 1.038883 1.053291 1.066774 1.077212 1.082631 1.111676 1.124004 1.132996 1.151970 1.163126 1.170852 1.219792 1.224195 1.246877 1.270228 1.326306 1.364313 1.386078 1.414147 1.433601 1.451711 1.510611 1.701497 5.087360 5.165069 5.184947 5.869053 5.900659 5.903776 7.413170 8.801665 22.234792 22.292033 22.459528 22.474174 22.503681 22.537809 22.549049 22.555077 22.601794 22.604696 22.613995 22.631886 22.670611 22.687316 22.746129 22.750622 31.482093 41.428411 41.443636 41.540549 191.660904 217.703408 137.016896 121.097811 29.117215 29.119506 29.119527 22.044400 15.956738 15.957083 15.956594 15.958085 15.953325 15.953804 15.954618 15.954218 15.954333 15.954243 15.954715 15.955071 15.954707 15.954463 15.956413 15.956305 21.398110 18.404851 20.479082 20.497571 20.497599 17.466843 17.472444 17.475638 2.432561 2.574881 2.116336 2.838811 1.556123 1.901328 2.251145 1.558192 1.760133 1.635290 1.617935 2.037324 1.668114 1.994270 1.899982 1.505504 1.510692 1.644422 1.627448 1.593382 1.313023 1.358827 1.537485 1.515520 1.686966 1.618179 1.197733 1.390127 1.470453 1.211045 1.338444 1.406441 1.430445 1.465574 2.029042 1.934001 1.139708 1.350797 1.396885 1.481868 1.547893 1.671196 1.489834 1.231403 1.394769 1.186996 1.641777 2.380233 1.662403 1.408905 1.536599 1.148375 2.165637 2.262972 2.320338 2.382440 2.134303 1.764696 1.716216 1.620092 2.819129 1.389785 1.765982 2.237871 2.637863 2.657191 2.361609 2.703534 1.446536 1.588803 1.391781 1.249624 1.688389 1.520042 1.175018 1.174373 1.281609 1.746052 1.505792 1.389603 1.312769 1.167798 1.374590 1.488822 1.546160 1.237923 1.301104 1.205845 1.191338 1.059306 1.209365 1.266273 1.171512 1.324328 1.824487 1.259189 1.421108 1.648004 1.478215 1.475060 1.419431 1.404482 1.839960 1.459215 1.447585 1.491187 1.619455 1.427609 1.395384 1.386817 1.737765 1.548920 1.646455 1.629549 1.789587 1.724468 1.671406 1.872722 1.973871 1.583136 2.203781 1.955924 1.822346 1.633727 2.177893 1.703171 1.598548 1.793665 2.060182 2.393502 2.175583 2.119578 2.128748 2.189399 1.718431 2.126658 1.777284 2.217264 1.891487 2.588377 2.445513 2.445777 2.175064 2.325961 2.397741 2.715634 3.156979 2.912961 2.459370 2.681329 2.350928 2.636020 2.126252 2.496973 2.510876 2.442586 3.090799 2.650956 2.631499 2.643634 2.530727 2.602399 2.682583 2.933555 2.750550 2.717718 2.630604 2.590657 2.697792 2.809465 2.673282 2.762027 2.612560 2.867703 2.912885 2.961377 2.998181 2.958849 2.895249 2.978441 3.018273 2.960965 2.988836 3.078941 3.029258 3.008520 2.988493 2.798289 2.805489 3.087649 2.733195 2.743485 2.727609 3.028117 2.818771 2.584167 2.651972 2.677691 2.844150 2.732904 2.840484 3.078285 3.692859 4.359715 3.199176 3.387294 4.633317 5.072925 13.874550 13.875497 13.821125 16.519153 16.515517 16.579785 29.768043 34.860516 57.409182 57.408194 57.414619 57.410156 57.408331 57.407795 57.407453 57.402507 57.392957 57.395827 57.377046 57.389208 57.396253 57.397615 57.383165 57.382797 80.071859 105.856531 105.853989 105.844353 495.413892 561.920357 1.749638818416D+03 PT4611.200S 2017-11-15T18:27:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.009484 1.087308 -0.584144 -0.587135 -0.193301 -0.478939 -0.323417 -0.128561 -0.670370 -0.680982 -0.234653 -0.236877 0.279606 -0.369210 -0.393839 0.092075 0.512613 -0.309593 -0.438338 -0.211589 -0.180182 -0.169747 0.269428 0.227064 0.247288 0.265690 0.234814 0.257297 0.237675 0.284795 0.291728 0.268155 0.269279 0.317442 0.312759 0.232528 0.257632 0.255188 0.00000 -14.06966 -10.03289 -9.97899 -9.97572 -9.97236 -9.97174 -9.95894 -9.95466 -9.95183 -9.95023 -9.94396 -9.93726 -9.93597 -9.93127 -9.92422 -9.91858 -9.91166 -9.18793 -7.87378 -7.01371 -6.99995 -6.99961 -5.89383 -5.89203 -5.89014 -0.97595 -0.95924 -0.88971 -0.87052 -0.82524 -0.81707 -0.77069 -0.75991 -0.73755 -0.71999 -0.70533 -0.68877 -0.65206 -0.64960 -0.60790 -0.59401 -0.58979 -0.56724 -0.54536 -0.53870 -0.52440 -0.50051 -0.47527 -0.45483 -0.44545 -0.44034 -0.43676 -0.43113 -0.42829 -0.41703 -0.41402 -0.40687 -0.40455 -0.39955 -0.38431 -0.38157 -0.37570 -0.36923 -0.36507 -0.36035 -0.35226 -0.35130 -0.34225 -0.33801 -0.33547 -0.33339 -0.31660 -0.27500 -0.27301 -0.27129 -0.26626 -0.25194 -0.24655 -0.23672 -0.23430 -0.22996 -0.22804 -0.21272 -0.11243 -0.08025 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97460 1.01037 1.08815 0.92821 1.78179 1.80322 1.80251 0.22891 0.22726 0.22787 0.65686 0.92950 0.91444 0.56385 0.96782 0.98056 0.74105 1.22735 0.97813 1.00507 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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 Cl S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.053780 0.885223 -0.556587 -0.553645 -0.257036 -0.474700 -0.261275 -0.068398 -0.651890 -0.655933 -0.258700 -0.270132 0.268219 -0.329616 -0.343999 0.136645 0.511327 -0.325920 -0.440497 -0.196821 -0.182595 -0.121712 0.265925 0.223836 0.242888 0.270526 0.230426 0.262643 0.233505 0.289592 0.297748 0.287151 0.228163 0.313556 0.315578 0.225709 0.257637 0.256939 0.00000 -2.17503698e-02 2.09896989e+00 -1.42228082e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0553 5.3350 -3.6151 6.4447 -175.5774 -140.5681 -149.1204 9.9277 -27.0974 1.2608 -20.4888 14.5205 5.9683 9.9277 -27.0974 1.2608 140.3774 -5.8956 -17.5334 -16.4614 68.5579 -139.0179 9.9759 -14.0253 -7.4191 -20.1558 -21157.8679 -1270.4283 -586.9092 523.0543 -745.7913 -165.2101 -4.3038 -66.9043 -36.1519 -3336.9788 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-0.000119399 0.000018720 0.000000882 -0.000000315 0.000011498 0.000023294 0.000006140 0.000015022 -0.000011391 0.000014328 0.000010671 0.000008369 0.000005287 -0.000002849 0.000000280 0.000002611 0.000016518 0.000000331 0.000002200 0.000012099 0.000013676 -0.000019762 0.000004684 0.000004856 -0.000003229 -0.000003661 -0.000003160 0.000015893 -0.000003100 -0.000004114 -0.000003631 -0.000001041 -0.000004695 -0.000017048 -0.000027653 0.000004973 -0.000000101 0.000000118 -0.000019350 0.000003715 0.000006398 -0.000008071 0.000004337 0.000004941 0.000007827 -0.000005198 -0.000003364 -0.000002836 -0.000006742 0.000003176 0.000004445 321.69409999999976 AuxInfo=1/0/N:9,10,14,15,20,21,18,19,11,12,7,13,22,17,8,16,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38ClSO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s11s13;s12s13;s5s6s13;s6;s17;s17;s18;s19;s1s20s21;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000205663 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.69409999999976 0 1 AuxInfo=1/0/N:9,10,14,15,20,21,18,19,11,12,7,13,22,17,8,16,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38ClSO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s11s13;s12s13;s5s6s13;s6;s17;s17;s18;s19;s1s20s21;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21898.inp" -scrdir="/scratch/" chk=000205663-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 000205663 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000170 0.000040 0.094415 0.027783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.734719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.3908610448 268 616 268 88 88 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 38 38 38 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 0 321.69409999999976 AuxInfo=1/0/N:9,10,14,15,20,21,18,19,11,12,7,13,22,17,8,16,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38ClSO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s11s13;s12s13;s5s6s13;s6;s17;s17;s18;s19;s1s20s21;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.018017 0.000000 13.332740 1.641194 0.000000 13.847770 1.639413 2.871504 0.000000 7.010574 6.895651 7.703173 7.276103 0.000000 6.058801 6.963790 7.398062 7.826972 2.348369 0.000000 13.633872 2.003225 2.948666 2.931879 7.778537 7.683527 0.000000 11.155154 1.900415 2.841280 2.852912 5.037523 5.097123 3.109794 0.000000 15.147951 2.820332 3.519151 3.161740 9.142737 9.172376 1.527412 4.384784 0.000000 13.210097 2.853241 3.147058 4.208043 7.983907 7.434511 1.524927 3.538400 2.591949 0.000000 10.838623 2.854159 4.107707 3.145520 4.241040 4.890129 3.822983 1.405309 5.020204 4.506710 0.000000 10.316672 2.841605 3.066209 4.069692 4.863691 4.337059 3.934049 1.403650 5.284682 3.831629 2.473082 0.000000 8.451638 4.690490 5.378639 5.400580 2.424807 2.456161 5.599225 2.790487 7.011166 5.690172 2.458266 2.459042 0.000000 9.515901 4.164538 5.223721 4.522684 2.840310 3.703888 5.047220 2.411546 6.343321 5.497236 1.409883 2.838408 1.419658 0.000000 8.919328 4.158530 4.460044 5.205539 3.699531 2.939892 5.133635 2.413200 6.555494 4.965305 2.840712 1.412086 1.421085 2.455327 0.000000 7.050132 6.199826 6.853379 6.838007 1.269359 1.394932 7.040907 4.300108 8.471562 7.062288 3.808619 3.869778 1.511514 2.495224 2.585722 0.000000 4.637012 8.386962 8.787421 9.228789 2.981183 1.423514 9.073879 6.518713 10.571758 8.772259 6.254627 5.735925 3.835851 4.996391 4.332863 2.537060 0.000000 4.114971 9.244269 9.772871 9.895900 2.898062 2.502631 10.000279 7.346001 11.467923 9.853860 6.853477 6.736046 4.560190 5.487433 5.339262 3.069316 1.421475 0.000000 4.103842 9.123029 9.348180 10.134308 4.379753 2.428998 9.696989 7.329350 11.213558 9.183592 7.269284 6.367158 4.851350 6.119185 5.021348 3.768387 1.421711 2.456810 0.000000 2.797032 10.632215 11.113315 11.305318 4.256593 3.774678 11.354646 8.736670 12.835197 11.143376 8.262276 8.072457 5.957770 6.894001 6.665059 4.476071 2.448727 1.410984 2.821051 0.000000 2.794840 10.527714 10.742688 11.515015 5.380005 3.732848 11.088853 8.724048 12.608478 10.555958 8.611621 7.769328 6.186415 7.408681 6.416154 4.985791 2.460282 2.843345 1.408483 2.456081 0.000000 1.823065 11.196631 11.536814 12.030333 5.310234 4.235926 11.833603 9.332240 13.343484 11.445894 9.030183 8.508277 6.633569 7.722788 7.108188 5.250479 2.813949 2.438312 2.424792 1.407223 1.408768 0.000000 13.222531 2.457373 3.760066 3.069980 7.224891 7.330662 1.104683 3.038609 2.199585 2.211590 3.355397 4.037119 5.231933 4.510648 5.036981 6.597859 8.694262 9.526743 9.404718 10.880510 10.774191 11.431552 0.000000 15.639247 3.829745 4.536721 4.153921 9.762175 9.759086 2.158620 5.214507 1.106192 2.918912 5.749770 6.086823 7.688831 7.007627 7.287023 9.098525 11.128143 12.030892 11.730358 13.375239 13.105431 13.855366 2.555212 0.000000 15.598279 3.055853 3.213728 3.537171 9.740420 9.618367 2.182482 4.792863 1.104107 2.805133 5.640868 5.511829 7.502275 6.967566 6.866704 8.992905 11.023600 11.985910 11.592404 13.346241 12.994071 13.794397 3.115123 1.791190 0.000000 15.460842 2.899468 3.826300 2.626394 9.147870 9.444752 2.184275 4.507763 1.103628 3.532098 4.930879 5.599775 7.150329 6.309666 6.843725 8.604365 10.852154 11.644006 11.609497 13.035123 13.004237 13.646498 2.535049 1.793005 1.794197 0.000000 13.753025 3.858435 4.184786 5.059297 8.731540 8.136715 2.156613 4.537698 2.837282 1.106287 5.368551 4.838590 6.522792 6.307851 5.868887 7.822630 9.423616 10.514682 9.769477 11.767599 11.107219 12.022812 2.635290 2.729469 3.099595 3.869896 0.000000 13.604932 2.975882 2.670629 4.411457 8.530881 7.848472 2.172463 3.897550 2.865331 1.104523 5.070236 3.987315 6.149483 6.082624 5.223542 7.546952 9.185072 10.323437 9.522646 11.601887 10.896177 11.846802 3.109932 3.335484 2.636508 3.823202 1.790970 0.000000 12.127553 3.072318 3.408250 4.541995 7.126214 6.419619 2.196652 3.113533 3.547111 1.104059 4.065079 3.150940 4.846898 4.834088 4.103393 6.144256 7.729799 8.843259 8.103819 10.107849 9.468704 10.373051 2.513726 3.896108 3.840409 4.367639 1.786964 1.795872 0.000000 11.699647 2.960615 4.442061 2.710007 4.910380 5.856394 3.797008 2.175583 4.755212 4.797233 1.095077 3.455087 3.459721 2.192569 3.934569 4.687165 7.178402 7.660192 8.252383 9.061732 9.568430 9.909682 3.199597 5.449283 5.483927 4.454331 5.579106 5.419545 4.564199 0.000000 10.848201 2.930203 2.561473 4.355061 5.840017 5.041059 3.986183 2.168591 5.227633 3.621824 3.451599 1.095401 3.464038 3.932127 2.199337 4.779190 6.380488 7.481848 6.828672 8.763514 8.214886 9.071107 4.364813 6.052698 5.241308 5.667410 4.650080 3.482975 3.042650 4.337124 0.000000 9.388077 5.041136 6.214045 5.145433 2.482139 3.979408 5.831165 3.418118 7.053746 6.392592 2.187563 3.931986 2.162874 1.094404 3.434679 2.642246 5.088804 5.306891 6.341238 6.676523 7.526764 7.651465 5.157118 7.657021 7.765392 6.916537 7.131330 7.053417 5.756308 2.552010 5.025343 0.000000 8.348718 4.999850 5.011444 6.148629 4.055071 2.693674 5.942391 3.401092 7.361899 5.554156 3.935463 2.159396 2.199385 3.456680 1.096597 2.845951 3.935824 5.093213 4.381484 6.312264 5.757175 6.576778 5.944060 8.082997 7.572290 7.733591 6.423878 5.683696 4.639229 5.028175 2.513476 4.347200 0.000000 6.520246 6.594341 6.881744 7.638163 3.224599 1.022145 7.222704 4.812307 8.727449 6.802697 4.872011 3.863479 2.539916 3.893928 2.531693 2.065045 2.074496 3.378852 2.529781 4.523207 3.935870 4.728289 6.973028 9.298729 9.103521 9.103148 7.486347 7.152107 5.757814 5.907884 4.417350 4.400902 2.060783 0.000000 4.977560 8.936027 9.592137 9.421406 2.184293 2.750486 9.761661 7.044985 11.182345 9.782084 6.380721 6.618271 4.278252 4.980548 5.277599 2.781639 2.177651 1.090864 3.443719 2.180537 3.934164 3.432046 9.227150 11.765402 11.750028 11.260254 10.474203 10.295579 8.827005 7.087336 7.465446 4.630589 5.233570 3.752761 0.000000 4.960047 8.721975 8.818722 9.869281 4.895524 2.644669 9.214206 7.024330 10.725729 8.559526 7.160028 5.946160 4.823437 6.158518 4.703061 4.036767 2.190039 3.454080 1.097436 3.918463 2.165214 3.417013 9.013806 11.225387 11.037959 11.206915 9.117463 8.832689 7.475440 8.190944 6.267925 6.551496 3.940243 2.295618 4.354341 0.000000 2.925909 11.358901 11.913138 11.915945 4.696497 4.669830 12.119321 9.460079 13.575910 12.000773 8.868317 8.893146 6.670433 7.471352 7.498642 5.161628 3.440877 2.173715 3.914692 1.093665 3.444147 2.174684 11.593606 14.119220 14.125289 13.711086 12.631674 12.491279 10.986433 9.589964 9.636917 7.117272 7.224456 5.498204 2.513770 5.012085 0.000000 2.927611 11.180922 11.291077 12.261674 6.416847 4.606784 11.671428 9.435177 13.190243 11.016876 9.434015 8.397591 7.025258 8.293564 7.100035 5.927642 3.453267 3.936840 2.178668 3.446058 1.093510 2.179514 11.412386 13.659905 13.527354 13.654670 11.521114 11.306707 9.923728 10.420466 8.735729 8.483150 6.347230 4.626758 5.027666 2.497297 4.345462 0.000000 C16H16ClNO3S 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 0 321.69409999999976 AuxInfo=1/0/N:9,10,14,15,20,21,18,19,11,12,7,13,22,17,8,16,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:38ClSO1O1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s11s13;s12s13;s5s6s13;s6;s17;s17;s18;s19;s1s20s21;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s6;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8540032 0.0636615 0.0615008 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= 14878 NPrTT= 74428 LenC2= 11310 LenP2D= 34691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1755.67047218631 -1754.81432490176 0.856147284545 -1755.86886265124 -1.054537749484 -1755.88987522692 -0.021012575672 -1756.33511234145 -0.445237114533 -1756.38195452937 -0.046842187926 -1756.39502580481 -0.013071275436 -1756.40065470828 -0.005628903471 -1756.40198143372 -0.001326725441 -1756.40217814414 -0.000196710418 -1756.40218844085 -0.000010296705 -1756.40230090184 -0.000112460994 -1756.40230289453 -0.000001992691 -1756.40230121861 0.000001675921 -1756.40230569223 -0.000004473619 -1756.40230599394 -0.000000301708 -1756.40230601191 -0.000000017977 -1756.40230601441 -0.000000002501 -1756.40230601460 -0.000000000183 -1756.40230601453 0.000000000070 -1756.40230601452 0.000000000004 -1756.40230601 21 1.749639045156e+03 -7.866038999196e+03 2.492606786981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 640000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 8.05D+02 1.55D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.48D+02 3.64D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 8.70D-01 1.70D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.15D-03 6.28D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.74D-07 3.40D-05. 15 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.11D-11 4.07D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 4.01D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.424 -7.817 205.395 4.357 -16.512 129.653 626.702 -35.863 499.258 -2.517 -81.290 259.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4225.600S 2017-11-15T18:45:08.000+01:00 -100.70893 -88.28100 -18.76146 -18.75976 -18.75909 -14.06967 -10.03289 -9.97899 -9.97572 -9.97236 -9.97174 -9.95893 -9.95466 -9.95182 -9.95022 -9.94395 -9.93726 -9.93597 -9.93126 -9.92422 -9.91858 -9.91166 -9.18793 -7.87377 -7.01371 -6.99995 -6.99961 -5.89383 -5.89202 -5.89014 -0.97595 -0.95924 -0.88971 -0.87052 -0.82523 -0.81707 -0.77069 -0.75991 -0.73755 -0.71999 -0.70533 -0.68877 -0.65206 -0.64960 -0.60790 -0.59401 -0.58978 -0.56724 -0.54536 -0.53870 -0.52440 -0.50051 -0.47527 -0.45482 -0.44544 -0.44033 -0.43676 -0.43113 -0.42829 -0.41703 -0.41402 -0.40687 -0.40455 -0.39954 -0.38431 -0.38157 -0.37569 -0.36923 -0.36507 -0.36035 -0.35226 -0.35129 -0.34225 -0.33801 -0.33547 -0.33339 -0.31660 -0.27500 -0.27301 -0.27129 -0.26626 -0.25194 -0.24654 -0.23672 -0.23430 -0.22996 -0.22804 -0.21272 -0.11242 -0.08025 -0.07713 -0.06271 -0.05872 -0.02829 -0.02111 -0.01681 0.00035 0.00758 0.03039 0.06584 0.07232 0.08129 0.08278 0.08511 0.08867 0.09614 0.12241 0.12445 0.12700 0.12961 0.13176 0.13755 0.14068 0.14316 0.15670 0.16136 0.16707 0.16985 0.17021 0.17895 0.18530 0.19462 0.20358 0.20761 0.21828 0.23388 0.23813 0.24278 0.25070 0.25622 0.26252 0.26818 0.27010 0.27546 0.28815 0.29412 0.29685 0.29999 0.30689 0.31200 0.31538 0.31839 0.32173 0.32717 0.33324 0.33813 0.34297 0.34712 0.34977 0.35622 0.36607 0.37055 0.37316 0.37749 0.38175 0.38941 0.39250 0.40029 0.40599 0.40945 0.41361 0.42435 0.43596 0.43851 0.44768 0.45329 0.46974 0.47695 0.48442 0.49440 0.50454 0.52231 0.53882 0.54571 0.56802 0.58415 0.58869 0.59257 0.60225 0.60499 0.60803 0.61367 0.63500 0.65957 0.66896 0.67712 0.68331 0.70417 0.71406 0.72843 0.74860 0.76100 0.76502 0.77274 0.78651 0.79509 0.80083 0.81755 0.82866 0.85056 0.86808 0.87924 0.88614 0.90876 0.91522 0.92475 0.93655 0.94252 0.95163 0.95773 0.98897 0.99110 1.01269 1.01669 1.02740 1.03890 1.05329 1.06678 1.07721 1.08262 1.11167 1.12401 1.13300 1.15198 1.16313 1.17085 1.21980 1.22419 1.24688 1.27023 1.32631 1.36431 1.38609 1.41415 1.43360 1.45171 1.51063 1.70150 5.08736 5.16509 5.18495 5.86905 5.90067 5.90377 7.41318 8.80166 22.23480 22.29204 22.45953 22.47418 22.50368 22.53781 22.54905 22.55508 22.60180 22.60470 22.61400 22.63189 22.67061 22.68732 22.74613 22.75062 31.48209 41.42841 41.44364 41.54055 191.66091 217.70341 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 Cl S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.053790 0.885263 -0.556625 -0.553647 -0.257055 -0.474717 -0.261215 -0.068380 -0.651971 -0.655872 -0.258591 -0.270299 0.268337 -0.329601 -0.344099 0.136649 0.511260 -0.325820 -0.440505 -0.196852 -0.182541 -0.121720 0.265910 0.223846 0.242899 0.270536 0.230424 0.262624 0.233481 0.289579 0.297755 0.287143 0.228183 0.313568 0.315557 0.225717 0.257646 0.256923 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 Cl S O O O N C C C C C C C C C C C C C C C C -0.053790 0.885263 -0.556625 -0.553647 -0.257055 -0.161149 0.004695 -0.068380 0.085309 0.070658 0.030988 0.027456 0.268337 -0.042458 -0.115916 0.136649 0.511260 -0.010263 -0.214788 0.060794 0.074383 -0.121720 0.00000 -1.62372312e-02 -1.98655491e+00 -1.57560709e+00 4.18424373e+02 -7.81689614e+00 2.05395486e+02 4.35707749e+00 -1.65115663e+01 1.29653312e+02 -10.6512 -2.1455 -0.0012 -0.0010 0.0013 1.8432 14.6813 23.5731 28.0543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2190 23.5621 28.0126 40.0130 51.6402 56.6629 77.2186 104.7389 120.7806 136.0429 151.0400 172.3976 194.0757 206.8785 216.4111 235.8269 255.9008 260.5010 284.1171 288.9510 332.7804 352.5783 359.5067 365.7159 394.5304 406.8480 411.4738 417.5162 459.3946 479.6375 489.8206 510.2674 542.7389 617.7956 621.9006 633.2855 645.9083 679.9479 701.4909 705.6972 750.2269 788.4731 814.0049 815.4008 845.7263 847.6567 864.7596 870.1051 874.8592 911.2835 932.6199 938.0499 942.6636 974.0513 983.9628 993.5591 994.9225 998.3085 1040.4321 1053.5377 1072.4747 1085.6979 1112.6827 1117.7059 1136.0263 1166.6305 1183.8541 1185.3186 1225.5006 1238.4140 1256.7605 1293.0947 1297.7171 1308.7194 1366.0921 1379.5510 1382.1855 1388.8216 1397.4013 1401.5685 1451.7578 1465.0820 1466.4554 1468.8467 1479.8147 1488.2054 1504.8954 1574.8379 1590.8628 1595.5355 1605.9324 1609.0598 2983.7774 2987.3182 3047.3135 3076.2820 3082.9763 3095.7839 3103.4970 3118.3152 3123.4789 3150.9111 3153.9630 3167.7232 3170.9476 3173.5370 3200.1717 3533.6782 5.9972 4.9636 2.9022 6.0352 4.1309 6.3518 6.5896 6.5730 8.1712 9.7060 6.4117 2.0845 1.2808 5.5872 4.0914 1.3972 7.7094 6.7178 6.1580 5.2426 5.5979 4.8164 3.6224 4.9066 5.5656 2.8623 3.0441 6.9104 3.4797 6.6529 4.1677 2.8374 5.3373 6.1370 6.0111 2.4532 1.9980 4.8558 6.8488 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