Gaussian 09 GINC-KIMIK2030 CBGUSER 000292040 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.25239999999985 0 1 AuxInfo=1/0/N:11,21,6,20,17,18,15,16,13,14,8,9,10,12,5,7,19,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:38S1OO1NC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s7;s6;;s8s12;s9s12;s10;s10;s15;s16;s2s3s12;s17s18;s2;s6;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14604.inp" -scrdir="/scratch/" chk=000292040.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 000292040 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 20 21 21 21 7 19 21 19 5 6 7 8 9 11 22 23 10 13 24 14 25 15 16 26 27 28 13 14 19 29 30 17 31 18 32 20 33 20 34 35 36 37 38 1.6538 1.3806 1.4535 1.2101 1.4525 1.4999 1.3683 1.4062 1.4052 1.5239 1.1186 1.1127 1.4803 1.3936 1.09 1.3946 1.091 1.4042 1.4039 1.0971 1.0958 1.1007 1.4053 1.4032 1.4813 1.0954 1.095 1.3968 1.0897 1.3972 1.0915 1.399 1.0891 1.3987 1.0892 1.0892 1.0947 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 6 4 4 8 4 4 4 11 11 22 1 1 4 5 5 13 5 5 14 7 7 15 6 6 6 26 26 27 13 13 14 8 8 12 9 9 12 10 10 17 10 10 18 15 15 20 16 16 20 2 2 3 17 17 18 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 6 7 7 8 9 9 11 22 23 22 23 23 4 10 10 13 24 24 14 25 25 15 16 16 26 27 28 27 28 28 14 19 19 12 29 29 12 30 30 17 31 31 18 32 32 20 33 33 20 34 34 3 12 12 18 35 35 36 37 38 37 38 38 116.2496 115.6685 122.3612 121.5573 119.0719 119.975 120.9494 111.1463 109.2264 108.43 110.5219 110.6409 106.7486 121.6052 118.4696 119.892 119.2659 120.5938 120.1372 119.36 120.3826 120.2561 120.5706 119.2828 120.0857 110.7501 112.3752 111.4199 107.7191 106.8303 107.493 120.3125 118.0262 121.6611 120.091 120.4484 119.4601 120.0205 120.3387 119.6406 119.7952 120.1444 120.058 119.7258 120.1115 120.157 120.1379 119.8403 120.0215 120.1992 119.785 120.0132 121.3541 110.4332 128.2127 120.051 119.9642 119.984 109.5625 102.4682 109.594 112.1061 110.6849 112.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 4 22 22 22 23 23 23 1 1 4 4 5 5 24 24 5 5 25 25 7 7 16 16 7 7 15 15 14 14 19 19 13 13 19 19 13 13 14 14 10 10 31 31 10 10 32 32 15 15 33 33 16 16 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 21 21 21 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 3 12 36 37 38 8 9 8 9 11 22 23 11 22 23 1 10 1 10 13 24 13 24 14 25 14 25 26 27 28 26 27 28 26 27 28 15 16 15 16 12 29 12 29 12 30 12 30 17 31 17 31 18 32 18 32 8 29 8 29 9 30 9 30 2 3 2 3 20 33 20 33 20 34 20 34 18 35 18 35 17 35 17 35 0.0659 -179.9844 -61.0967 179.7208 60.5311 63.4659 -115.8453 -123.8085 56.8803 85.5743 -152.2189 -36.2482 -87.215 34.9918 150.9625 -173.9222 8.2063 -1.6191 -179.4907 -179.1974 1.4389 0.1069 -179.2568 179.351 -1.0565 0.053 179.6455 -178.4861 -57.9602 62.7486 60.0616 -179.4126 -58.7037 -57.9603 62.5655 -176.7256 -118.4834 58.6815 59.4545 -123.3806 -0.071 -179.8414 179.2956 -0.4748 -0.2478 179.8928 -179.8409 0.2997 177.6637 -1.7722 0.5216 -178.9143 -178.0419 1.0886 -0.863 178.2675 -0.1235 179.6492 -179.9872 -0.2146 0.2851 -179.8545 -179.8562 0.0042 -179.424 0.5213 0.7142 -179.3405 0.1017 -179.7165 179.5381 -0.2801 0.5831 179.9944 -178.547 0.8643 -0.3823 179.9582 179.4355 -0.2239 0.0378 179.6972 -179.3721 0.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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= 13530 NPrTT= 68387 LenC2= 11853 LenP2D= 37493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.72D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00450 0.00553 0.00980 0.01011 0.01035 0.01249 0.01706 0.01748 0.01779 0.01947 0.02013 0.02040 0.02057 0.02063 0.02077 0.02087 0.02094 0.02101 0.02107 0.02110 0.02111 0.02113 0.02118 0.02119 0.02123 0.02707 0.04085 0.04714 0.05125 0.05578 0.05784 0.05852 0.09180 0.10148 0.10633 0.12741 0.14686 0.15742 0.15939 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16002 0.16010 0.16018 0.16028 0.16075 0.16195 0.21939 0.21957 0.22002 0.22012 0.22767 0.23145 0.23614 0.24022 0.24365 0.24840 0.24958 0.25030 0.25330 0.25755 0.26659 0.28813 0.29593 0.31567 0.32253 0.32784 0.33494 0.33620 0.33867 0.34036 0.34174 0.34203 0.34255 0.34260 0.34272 0.34366 0.34657 0.34725 0.34818 0.34883 0.34903 0.34912 0.34950 0.36967 0.37988 0.40048 0.41174 0.41426 0.41658 0.41669 0.44769 0.44846 0.45109 0.45567 0.45638 0.45874 0.46375 0.46722 0.48946 0.51721 0.52548 0.86935 RFO step: Lambda=-3.08231881D-07. 1 2 3 0.00169707 0.00000163 0.00000000 0.00000094 0.00000047 0.00000047 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 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 3.25451 2.64421 2.79892 2.37499 2.73509 2.82861 2.63078 2.68240 2.68237 2.91283 2.08444 2.08537 2.82999 2.65640 2.06902 2.65775 2.06673 2.68884 2.68373 2.08823 2.08742 2.08396 2.68172 2.68122 2.81378 2.06888 2.06583 2.66569 2.06868 2.66446 2.06924 2.67244 2.07030 2.67475 2.07026 2.07060 2.08442 2.07665 2.08431 2.01363 2.02349 2.14601 2.09228 2.09582 2.10048 2.08601 1.96062 1.86775 1.88281 1.92057 1.92791 1.90223 2.13824 2.08567 2.05704 2.09681 2.09476 2.09130 2.09868 2.08507 2.09942 2.11538 2.09160 2.07401 1.91399 1.94410 1.92235 1.88772 1.88949 1.90505 2.08401 2.06196 2.13721 2.10158 2.11170 2.06987 2.09921 2.10275 2.08116 2.10287 2.09164 2.08827 2.10468 2.06971 2.10869 2.09891 2.08825 2.09603 2.09822 2.08958 2.09534 2.13997 1.95612 2.18710 2.08734 2.09766 2.09814 1.92452 1.82930 1.92465 1.94061 1.90342 1.94071 -0.00098 3.13996 -1.05359 3.13962 1.04945 0.96868 -2.12787 -2.39450 0.79214 1.34981 -2.82371 -0.77913 -1.57747 0.53219 2.57677 -2.78186 0.43197 0.12977 -2.93957 -3.10625 0.06240 -0.00933 -3.12386 3.10977 -0.02579 0.01297 -3.12259 -3.12338 -1.03431 1.08210 1.08082 -3.11330 -0.99688 -1.02028 1.06879 -3.09798 -2.33959 0.73003 0.73201 -2.48155 0.00228 -3.13019 3.11687 -0.01560 -0.00955 -3.13915 3.12596 -0.00365 3.07341 -0.03737 0.00307 -3.10770 -3.09364 0.03237 -0.02232 3.10370 0.00122 3.13391 3.13969 -0.01081 0.00241 3.13217 -3.13592 -0.00616 -3.13908 0.00184 -0.00072 3.14020 0.01721 -3.12181 3.12804 -0.01097 0.02135 -3.13033 -3.10431 0.02720 -0.01833 3.13322 3.12068 -0.01096 -0.00086 3.13078 -3.13234 -0.00070 0.00000 0.00008 -0.00009 0.00006 -0.00009 -0.00001 0.00014 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00011 -0.00010 0.00001 0.00010 -0.00007 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00013 -0.00005 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00007 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00019 -0.00026 0.00010 0.00007 0.00007 0.00010 -0.00021 0.00001 -0.00001 0.00008 -0.00004 0.00000 -0.00016 -0.00005 -0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00006 0.00006 -0.00026 0.00000 0.00033 -0.00007 0.00002 0.00004 -0.00012 0.00011 -0.00007 0.00004 -0.00006 0.00012 0.00006 -0.00021 0.00008 -0.00001 -0.00007 0.00009 -0.00005 0.00001 0.00004 0.00006 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00006 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00008 -0.00008 0.00002 0.00001 -0.00003 0.00003 0.00006 -0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00009 -0.00004 -0.00001 0.00000 0.00001 -0.00013 -0.00017 -0.00011 0.00014 0.00011 0.00015 0.00003 -0.00018 -0.00012 -0.00012 -0.00014 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-0.00038 0.00015 0.00012 0.00013 0.00010 -0.00016 -0.00027 -0.00014 -0.00024 0.00028 0.00016 0.00026 0.00013 0.00004 0.00006 0.00014 0.00016 0.00019 0.00023 0.00030 0.00034 -0.00013 -0.00009 -0.00014 -0.00011 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00023 -0.00019 0.00012 -0.00023 -0.00003 0.00023 -0.00002 0.00002 0.00007 -0.00007 0.00005 0.00005 -0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00013 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 0.00006 -0.00039 -0.00002 0.00014 0.00019 -0.00018 0.00014 0.00001 -0.00005 -0.00011 0.00011 -0.00017 0.00005 0.00017 0.00022 -0.00011 -0.00020 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00009 -0.00011 0.00000 -0.00001 -0.00002 0.00008 0.00006 0.00007 -0.00002 -0.00005 -0.00007 0.00002 0.00005 -0.00004 0.00002 0.00002 -0.00006 -0.00003 0.00010 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00007 0.00011 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00021 -0.00013 0.00024 0.00024 0.00026 -0.00113 -0.00031 0.00045 0.00127 0.00267 0.00236 0.00256 0.00114 0.00084 0.00103 -0.00084 0.00053 0.00077 0.00215 0.00042 0.00030 -0.00039 -0.00051 -0.00042 -0.00035 0.00041 0.00047 -0.00008 -0.00017 -0.00010 0.00021 0.00011 0.00018 0.00007 -0.00003 0.00004 0.00018 0.00002 -0.00114 -0.00131 0.00011 0.00007 0.00023 0.00019 -0.00013 0.00000 -0.00020 -0.00007 0.00004 -0.00015 0.00021 0.00002 -0.00009 -0.00011 -0.00026 -0.00029 0.00016 0.00020 0.00005 0.00008 -0.00015 -0.00028 -0.00003 -0.00016 0.00036 0.00001 0.00024 -0.00011 -0.00004 -0.00003 0.00015 0.00016 0.00014 0.00017 0.00017 0.00019 -0.00008 -0.00002 -0.00010 -0.00004 0.00003 -0.00003 0.00001 -0.00006 3.25452 2.64443 2.79873 2.37511 2.73487 2.82858 2.63101 2.68238 2.68239 2.91290 2.08437 2.08543 2.83004 2.65638 2.06904 2.65771 2.06674 2.68883 2.68366 2.08823 2.08744 2.08397 2.68174 2.68122 2.81365 2.06887 2.06584 2.66565 2.06870 2.66447 2.06926 2.67245 2.07031 2.67475 2.07027 2.07061 2.08447 2.07667 2.08437 2.01325 2.02346 2.14615 2.09247 2.09564 2.10062 2.08602 1.96058 1.86764 1.88292 1.92040 1.92796 1.90240 2.13847 2.08556 2.05684 2.09683 2.09472 2.09132 2.09869 2.08506 2.09942 2.11528 2.09160 2.07410 1.91388 1.94410 1.92234 1.88770 1.88958 1.90511 2.08408 2.06194 2.13716 2.10151 2.11173 2.06992 2.09917 2.10277 2.08118 2.10281 2.09160 2.08837 2.10464 2.06972 2.10872 2.09891 2.08823 2.09604 2.09820 2.08959 2.09536 2.13992 1.95605 2.18721 2.08736 2.09765 2.09813 1.92456 1.82925 1.92467 1.94061 1.90340 1.94070 -0.00077 3.13983 -1.05335 3.13985 1.04971 0.96754 -2.12818 -2.39405 0.79341 1.35248 -2.82135 -0.77658 -1.57632 0.53303 2.57780 -2.78271 0.43251 0.13055 -2.93742 -3.10583 0.06270 -0.00972 -3.12437 3.10935 -0.02614 0.01337 -3.12212 -3.12346 -1.03448 1.08200 1.08102 -3.11319 -0.99671 -1.02021 1.06876 -3.09794 -2.33941 0.73005 0.73087 -2.48286 0.00239 -3.13011 3.11710 -0.01541 -0.00968 -3.13915 3.12576 -0.00372 3.07345 -0.03751 0.00329 -3.10768 -3.09373 0.03225 -0.02258 3.10341 0.00139 3.13410 3.13974 -0.01073 0.00226 3.13188 -3.13595 -0.00632 -3.13873 0.00184 -0.00048 3.14009 0.01717 -3.12183 3.12819 -0.01081 0.02149 -3.13016 -3.10415 0.02739 -0.01842 3.13319 3.12058 -0.01100 -0.00082 3.13075 -3.13233 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000028 0.005227 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.752019e-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 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 20 21 21 21 7 19 21 19 5 6 7 8 9 11 22 23 10 13 24 14 25 15 16 26 27 28 13 14 19 29 30 17 31 18 32 20 33 20 34 35 36 37 38 1.7222 1.3993 1.4811 1.2568 1.4473 1.4968 1.3921 1.4195 1.4195 1.5414 1.103 1.1035 1.4976 1.4057 1.0949 1.4064 1.0937 1.4229 1.4202 1.105 1.1046 1.1028 1.4191 1.4188 1.489 1.0948 1.0932 1.4106 1.0947 1.41 1.095 1.4142 1.0956 1.4154 1.0955 1.0957 1.103 1.0989 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 19 5 5 6 4 4 8 4 4 4 11 11 22 1 1 4 5 5 13 5 5 14 7 7 15 6 6 6 26 26 27 13 13 14 8 8 12 9 9 12 10 10 17 10 10 18 15 15 20 16 16 20 2 2 3 17 17 18 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 6 7 7 8 9 9 11 22 23 22 23 23 4 10 10 13 24 24 14 25 25 15 16 16 26 27 28 27 28 28 14 19 19 12 29 29 12 30 30 17 31 31 18 32 32 20 33 33 20 34 34 3 12 12 18 35 35 36 37 38 37 38 38 115.3728 115.9372 122.9574 119.8788 120.0817 120.3486 119.5198 112.3354 107.0142 107.8772 110.0406 110.4612 108.9896 122.5122 119.5001 117.8596 120.1385 120.0207 119.8228 120.2458 119.4655 120.2878 121.2022 119.8399 118.8322 109.6634 111.3888 110.1424 108.1586 108.2601 109.1515 119.4048 118.1417 122.4532 120.4114 120.9917 118.5948 120.2762 120.4787 119.2417 120.4856 119.842 119.649 120.5891 118.5857 120.819 120.2586 119.6477 120.0935 120.2191 119.724 120.0543 122.611 112.0772 125.3118 119.5958 120.1873 120.2145 110.2666 104.8113 110.2743 111.1886 109.0581 111.1943 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 21 21 19 19 19 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 4 22 22 22 23 23 23 1 1 4 4 5 5 24 24 5 5 25 25 7 7 16 16 7 7 15 15 14 14 19 19 13 13 19 19 13 13 14 14 10 10 31 31 10 10 32 32 15 15 33 33 16 16 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 21 21 21 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 3 12 36 37 38 8 9 8 9 11 22 23 11 22 23 1 10 1 10 13 24 13 24 14 25 14 25 26 27 28 26 27 28 26 27 28 15 16 15 16 12 29 12 29 12 30 12 30 17 31 17 31 18 32 18 32 8 29 8 29 9 30 9 30 2 3 2 3 20 33 20 33 20 34 20 34 18 35 18 35 17 35 17 -0.0563 179.9063 -60.3663 179.8867 60.129 55.501 -121.918 -137.1948 45.3862 77.3386 -161.7869 -44.6411 -90.3822 30.4923 147.638 -159.389 24.7503 7.4355 -168.4252 -177.9749 3.5754 -0.5344 -178.9841 178.1765 -1.4776 0.743 -178.911 -178.9565 -59.2616 61.9999 61.9263 -178.3788 -57.1173 -58.4578 61.2371 -177.5014 -134.0488 41.8278 41.9409 -142.1825 0.1307 -179.3464 178.5835 -0.8937 -0.547 -179.8601 179.1042 -0.209 176.0934 -2.1409 0.1762 -178.0581 -177.2527 1.8545 -1.2786 177.8287 0.0701 179.5596 179.8911 -0.6194 0.1383 179.4599 -179.6748 -0.3531 -179.8562 0.1052 -0.041 179.9205 0.986 -178.8665 179.2237 -0.6288 1.2231 -179.3545 -177.8641 1.5583 -1.0503 179.5201 178.8015 -0.6281 -0.0491 179.3804 -179.4696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 AuxInfo=1/0/N:11,21,6,20,17,18,15,16,13,14,8,9,10,12,5,7,19,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:38S1OO1NC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s7;s6;;s8s12;s9s12;s10;s10;s15;s16;s2s3s12;s17s18;s2;s6;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.691681 0.000000 9.038717 2.260359 0.000000 2.641821 6.363935 6.515223 0.000000 4.000111 4.944942 5.087554 1.452479 0.000000 3.023057 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6.534664 6.657579 3.795088 3.830520 6.455953 6.803421 1.488989 2.494834 2.549023 5.978671 7.234443 6.358166 7.533085 0.000000 5.366481 7.247695 8.014121 5.169480 5.110879 6.617224 4.341401 5.895060 4.848720 2.845173 7.493617 6.158678 6.369781 5.414189 2.449542 2.449554 1.414194 1.415416 7.129698 0.000000 10.250966 1.481124 2.725629 7.926577 6.501415 8.756638 8.653655 6.182789 5.665338 8.277199 8.826210 3.756926 4.925774 4.258945 7.854554 8.764263 7.949635 8.828748 2.434702 8.436021 0.000000 2.608935 8.350695 8.179674 2.103200 3.380854 1.103039 2.586723 3.947750 4.493595 4.003889 2.181262 6.095095 5.322389 5.740488 4.627677 5.080218 6.024886 6.380596 7.547796 6.785517 9.786824 0.000000 4.081490 7.185399 6.699525 2.114814 2.635535 1.103531 3.331407 2.638387 3.914164 4.508851 2.186993 4.868340 3.907104 4.862139 4.760771 5.771659 6.140296 6.950209 6.223284 7.112516 8.546276 1.796287 0.000000 5.281455 5.821656 4.956610 2.710708 2.183743 2.918066 3.920270 1.094876 3.446283 4.439382 4.009620 3.441755 2.169237 3.922102 4.051496 5.809638 5.196786 6.653008 4.663395 6.399626 7.091131 3.634452 2.205235 0.000000 4.156648 4.830445 5.852709 2.705192 2.176741 3.849429 2.846165 3.441369 1.093666 2.851184 3.915208 3.442972 3.918324 2.173855 3.509165 3.262885 4.348799 4.137462 4.719293 4.615332 6.284765 4.607307 4.419626 4.347581 0.000000 4.308201 8.253643 8.186691 3.470096 4.163925 2.177925 4.297331 4.638056 4.912085 5.724933 1.105045 6.267245 5.690940 5.919768 6.476278 6.623411 7.860146 7.977873 7.560124 8.527252 9.599919 2.528144 2.512292 4.553030 5.006364 0.000000 4.374085 6.550065 6.732023 2.799058 2.959578 2.199543 3.790214 3.582239 3.375411 4.969879 1.104613 4.714961 4.416652 4.254940 5.665400 5.826153 6.956731 7.079773 5.980115 7.579231 7.904116 3.107298 2.555859 3.901394 3.525432 1.789446 0.000000 3.055479 7.848858 8.226039 2.800531 3.659307 2.182372 3.173480 4.636827 4.074804 4.540450 1.102784 6.000268 5.718436 5.276671 5.568618 5.176863 6.873514 6.556040 7.376307 7.300634 9.268781 2.503367 3.098645 4.843900 3.813278 1.789112 1.798769 0.000000 7.376490 4.041973 2.553538 4.662321 3.447556 5.099180 5.804835 2.181627 3.919350 5.924623 5.760348 2.167868 1.094806 3.434563 5.296311 7.104134 6.021971 7.648412 2.668686 7.172935 5.028279 5.999327 4.439979 2.514010 5.012964 6.331798 5.202632 6.587831 0.000000 6.619379 2.417271 4.023705 4.659663 3.444153 5.687026 5.139928 3.920516 2.175492 4.844081 5.706854 2.173369 3.437605 1.093190 4.880694 5.227753 5.290832 5.592306 2.768455 5.625390 3.816728 6.635012 5.864703 5.015232 2.512494 6.676898 4.943257 5.885398 4.330014 0.000000 4.255030 6.411898 6.291749 2.784749 2.728699 4.017091 2.763685 3.023469 3.438968 2.184741 5.286918 4.410392 3.882969 4.212812 1.094696 3.441861 2.171634 3.918695 5.668347 3.438348 7.746085 4.272541 4.134358 3.160801 3.858415 6.160200 5.437702 5.547846 4.549216 5.044067 0.000000 2.882213 7.922857 8.922699 3.945885 4.538578 5.061149 2.710590 5.861995 4.257463 2.168876 5.426569 6.555429 6.739829 5.403749 3.433931 1.094996 3.918041 2.183805 7.844049 3.446634 9.319295 5.082396 5.980394 6.371195 3.444064 6.410764 5.712847 4.806053 7.768870 5.625406 4.339299 0.000000 6.046507 6.794461 6.952803 5.084523 4.782696 6.445173 4.713860 5.041790 4.900492 3.449203 7.594403 5.481548 5.380696 5.245525 2.172332 3.918941 1.095558 3.440230 6.347551 2.180344 7.905587 6.677353 6.608286 5.356123 5.148071 8.544444 7.638181 7.711617 5.927936 5.720332 2.494107 5.013246 0.000000 5.198252 8.196757 9.373843 5.809591 5.997056 7.154712 4.696297 7.112239 5.486486 3.447609 7.698062 7.295138 7.687627 6.213920 3.919700 2.172552 3.439811 1.095536 8.318200 2.181007 9.410441 7.242855 7.906847 7.703763 4.822855 8.735785 7.834082 7.202616 8.637270 6.201065 5.014216 2.514314 4.348197 0.000000 6.420492 7.681601 8.504741 6.242890 6.098309 7.697305 5.436970 6.796249 5.757610 3.940888 8.573745 6.845159 7.137663 6.154748 3.442435 3.442609 2.181479 2.182873 7.660307 1.095715 8.747110 7.868916 8.158473 7.311566 5.540114 9.613217 8.624070 8.378782 7.878474 6.254247 4.342426 4.354197 2.514497 2.515491 0.000000 10.718684 2.131245 2.710040 8.295631 6.871134 8.963181 9.151343 6.432064 6.140532 8.929393 8.941220 4.104500 5.129934 4.760484 8.544334 9.504900 8.766251 9.684343 2.727771 9.331524 1.103027 10.027576 8.667448 7.275562 6.816328 9.616831 7.964946 9.461520 5.095629 4.426574 8.342080 10.017198 8.729787 10.302859 9.707169 0.000000 10.568569 2.057549 3.792353 8.413346 7.032956 9.302592 9.025229 6.904200 6.024931 8.583972 9.275061 4.453181 5.741790 4.648723 8.263568 8.904229 8.278252 8.895995 3.315233 8.589717 1.098916 10.325077 9.202067 7.876377 6.478626 10.088905 8.340114 9.608500 5.974649 3.967274 8.289223 9.395595 8.304854 9.362332 8.839912 1.816730 0.000000 10.663299 2.131297 2.706232 8.307700 6.872885 9.200728 9.007324 6.433653 6.144764 8.515723 9.433832 4.104521 5.130287 4.762510 7.918904 9.034627 7.879787 8.980340 2.726137 8.420001 1.102969 10.193059 8.933575 7.271340 6.825108 10.221061 8.572323 9.911267 5.091915 4.432092 7.767922 9.692670 7.687034 9.587373 8.636888 1.796585 1.816744 0.000000 0.4126999 0.1700293 0.1350503 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= 244 244 244 244 244 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 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= 13530 NPrTT= 68387 LenC2= 11772 LenP2D= 37138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.88D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.72485960529 -1259.74359754556 -0.018737940271 -1259.94512646504 -0.201528919482 -1259.86517582661 0.079950638431 -1260.04936308991 -0.184187263299 -1260.05542074864 -0.006057658734 -1260.05647116597 -0.001050417327 -1260.05687827756 -0.000407111591 -1260.05693094113 -0.000052663567 -1260.05693930376 -0.000008362636 -1260.05693795720 0.000001346568 -1260.05693981932 -0.000001862124 -1260.05693981208 0.000000007244 -1260.05693988051 -0.000000068434 -1260.05693988707 -0.000000006557 -1260.05693988742 -0.000000000355 -1260.05693988753 -0.000000000106 -1260.05693988752 0.000000000005 -1260.05693989 18 1.255633689158e+03 -6.402331064802e+03 2.162425339065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30402342e+00 -7.49120871e-02 -4.84324947e-01 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046812605 0.011084091 -0.007430870 -0.010542989 -0.003115535 -0.015576985 0.036691146 0.012480202 0.058631125 0.017906208 0.008077533 0.007164634 -0.015664871 0.003532177 -0.000060557 -0.003862989 0.000553773 0.014177507 0.015924407 -0.001601417 0.000844289 -0.001736359 0.003283832 0.002738848 -0.002948074 -0.000906745 -0.005028537 0.003839375 0.007033103 0.001164673 -0.003831582 0.002289424 -0.008332258 0.007938526 -0.000490277 0.004858441 0.005022119 0.003012249 0.009826235 0.003045091 -0.005461178 -0.011279710 0.003810828 0.002540902 0.005962673 -0.003453365 0.000601568 -0.006864873 0.003072240 -0.004892569 0.008188784 -0.002783797 -0.003457828 -0.009046864 -0.033596905 -0.007505363 -0.043330350 0.002927303 -0.011631263 0.000135296 0.000159467 -0.002241654 -0.005738289 0.006854824 -0.005034547 -0.005320665 -0.001062834 -0.004070215 -0.004158540 -0.002579384 0.000967358 0.001975632 -0.001632626 0.000688630 -0.000860151 -0.000423590 0.005270593 0.002152475 0.006441057 -0.000950803 -0.000574857 -0.002479969 -0.002401998 0.000640313 0.001016154 -0.000832718 -0.000818160 -0.000023418 0.000907450 0.001844477 0.000749218 0.002217007 0.002859084 -0.001175301 0.002468058 -0.000601968 0.001515747 -0.002190916 0.003559605 -0.000785810 -0.002150488 -0.003754828 0.000856977 -0.004425803 -0.000260109 0.006295443 0.002081933 0.000925139 0.006522303 -0.002288271 -0.001611137 0.004808033 -0.003440298 0.003000478 0.058631125 0.010867472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.07070290916 -1260.07073786717 -0.000034958014 -1260.07073695171 0.000000915458 -1260.07073807501 -0.000001123302 -1260.07073816637 -0.000000091361 -1260.07073819065 -0.000000024277 -1260.07073819149 -0.000000000837 -1260.07073819161 -0.000000000120 -1260.07073819162 -0.000000000007 -1260.07073819163 -0.000000000010 -1260.07073819 10 1.254656858245e+03 -6.356037800733e+03 2.139839092374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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 0.74104 1.22735 0.97777 1.00862 1.06333 0.89814 1.79198 1.80823 1.79556 0.21287 0.21011 0.21277 0.60456 0.81577 0.64084 0.43018 0.87334 0.70686 1.13240 0.85929 0.95046 0.89456 1.04691 1.21741 1.15133 0.25545 0.42795 0.35211 1.13253 0.85916 0.97531 0.85818 1.21120 1.06270 1.10088 0.35860 0.39048 0.30503 1.15922 0.83097 0.81816 0.75433 0.95392 0.97722 1.13352 0.03811 0.11839 0.36978 1.17441 0.81398 0.76412 0.35395 0.80857 0.82661 0.92444 -0.09918 0.13299 -0.15206 1.17434 0.81419 0.73696 0.63852 0.97330 0.73982 0.91283 0.18569 0.05086 0.13104 1.17456 0.81391 0.75870 0.66565 0.87116 0.89628 0.74119 0.07936 0.21425 0.27027 1.17435 0.81403 0.74909 0.54986 0.91950 0.80817 0.89920 0.08564 0.24287 0.15176 1.17437 0.81398 0.75323 0.53949 0.92181 0.79465 0.90254 0.06630 0.19858 0.16456 1.17437 0.81389 0.75528 0.40775 0.81598 0.88343 0.89714 0.12579 -0.18596 -0.16157 1.17423 0.81439 0.72606 0.67855 0.92964 0.89798 0.88500 0.21603 0.17785 0.15807 1.17433 0.81392 0.75350 0.46885 0.88140 0.82156 0.91204 -0.06664 0.16027 -0.16653 1.17440 0.81399 0.75386 0.57534 0.92187 0.76607 0.91739 0.09417 0.18902 0.14568 1.17440 0.81397 0.75412 0.57670 0.91790 0.77246 0.91541 0.04600 0.21334 0.14007 1.17439 0.81396 0.75402 0.54914 0.78240 0.92633 0.89875 0.20487 0.06589 0.16428 1.17441 0.81400 0.75576 0.55283 0.78257 0.91968 0.90071 0.21173 0.05392 0.19471 1.17441 0.81414 0.75549 0.52279 0.78842 0.91509 0.90297 0.22628 0.01098 0.12096 1.17441 0.81415 0.75556 0.52449 0.78733 0.91966 0.89901 0.20771 0.03610 0.10696 1.17461 0.81385 0.80347 0.24331 0.91343 0.74627 0.79108 0.07302 0.16133 0.10523 1.17443 0.81416 0.75720 0.53712 0.77797 0.93858 0.88039 0.19373 0.14318 0.01634 1.17437 0.81432 0.75186 0.67131 0.68413 0.96221 0.98185 0.06115 0.19733 0.20118 0.50704 0.24124 0.51747 0.26576 0.51425 0.23755 0.51342 0.21791 0.50863 0.26970 0.50981 0.26827 0.50670 0.24054 0.50976 0.21761 0.51094 0.21514 0.51649 0.23463 0.51154 0.22362 0.51567 0.25402 0.51551 0.25514 0.51553 0.25370 0.50965 0.24713 0.51303 0.25397 0.50963 0.24690 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 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.019331 -0.287872 -0.254078 -0.153612 0.452159 -0.357564 -0.485335 -0.394469 -0.329522 0.473882 -0.657806 0.247295 -0.351788 -0.324366 -0.334034 -0.360336 -0.231514 -0.225383 0.174400 -0.233113 -0.499711 0.251714 0.216770 0.248209 0.268666 0.221669 0.221920 0.252757 0.272627 0.273911 0.248885 0.264846 0.230311 0.229352 0.230767 0.243224 0.233008 0.243461 0.00000 1.16519705e+00 -3.08791274e-01 -1.99275338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9616 -0.7849 -0.5065 3.1055 -146.0822 -117.3779 -125.2423 -3.2918 -11.7111 4.9209 -16.5148 12.1896 4.3252 -3.2918 -11.7111 4.9209 271.5016 -54.2363 45.8947 15.4837 -58.7451 -41.8290 15.4870 -17.7756 21.1290 -16.1558 -6909.7333 -2588.3371 -789.7365 -182.6638 -680.9225 10.1228 -45.1635 -283.0591 -48.0492 -1618.8239 -1344.7564 -579.1455 31.6402 -71.2794 12.2748 0 -1260.0707382 3.779E-9 3.551E-5 -12.2783203,9.0626586,3.2156618,-2.4474062,-8.7069297,3.6585521 C01 [X(C17H17N1O2S1)] 1.165197 -0.3087913 -0.1992753 @ -0.000029198 -0.000051150 0.000016610 0.000078156 -0.000068068 -0.000125965 0.000054750 0.000005503 0.000032410 0.000132997 0.000054406 0.000012893 -0.000096872 -0.000049968 0.000034461 0.000011670 -0.000004518 0.000094592 -0.000049977 -0.000012262 -0.000162116 -0.000008997 0.000003389 -0.000007309 0.000040916 0.000007458 -0.000010085 -0.000001205 -0.000040198 0.000020875 -0.000008617 -0.000000843 -0.000025030 0.000024478 -0.000008715 -0.000014261 0.000008027 0.000007838 0.000011195 -0.000015906 -0.000001468 -0.000013996 -0.000020814 -0.000001274 0.000016668 -0.000015957 0.000032982 0.000019434 0.000001628 0.000011984 -0.000008102 0.000007181 -0.000009979 0.000001249 -0.000088976 0.000025300 0.000076135 -0.000001172 0.000007057 -0.000015982 -0.000083215 0.000035292 0.000029684 0.000035973 -0.000003341 -0.000013373 0.000026684 0.000010253 0.000019762 -0.000003173 0.000011757 -0.000001945 0.000010524 0.000012927 -0.000002285 0.000003170 -0.000001276 0.000014999 0.000003298 0.000003626 0.000003455 0.000000844 -0.000000209 0.000003306 -0.000002084 -0.000001900 0.000000757 0.000000371 0.000003934 -0.000000703 0.000006506 0.000015614 0.000000277 -0.000009205 0.000006878 -0.000004152 -0.000001632 -0.000002082 -0.000002874 0.000000634 0.000004756 -0.000006900 -0.000005107 0.000000425 -0.000004673 0.000005806 0.000009768 0.000005461 -0.000011126 0.000000125 -0.000004942 -0.000000381 -0.000014020 0.000010472 282.25239999999985 AuxInfo=1/0/N:11,21,6,20,17,18,15,16,13,14,8,9,10,12,5,7,19,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:38S1OO1NC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s7;s6;;s8s12;s9s12;s10;s10;s15;s16;s2s3s12;s17s18;s2;s6;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292040 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:11,21,6,20,17,18,15,16,13,14,8,9,10,12,5,7,19,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:38S1OO1NC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s7;s6;;s8s12;s9s12;s10;s10;s15;s16;s2s3s12;s17s18;s2;s6;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15311.inp" -scrdir="/scratch/" chk=000292040-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292040 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000052 0.060079 0.018770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.681970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.4711053432 252 584 252 79 79 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 0 282.25239999999985 AuxInfo=1/0/N:11,21,6,20,17,18,15,16,13,14,8,9,10,12,5,7,19,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:38S1OO1NC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s7;s6;;s8s12;s9s12;s10;s10;s15;s16;s2s3s12;s17s18;s2;s6;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.770965 0.000000 9.181394 2.330867 0.000000 2.735211 6.463075 6.552260 0.000000 4.065445 5.049102 5.132703 1.447349 0.000000 3.072526 7.331867 7.183975 1.496837 2.496093 0.000000 1.722212 7.179581 7.535664 1.392147 2.495033 2.500954 0.000000 5.200501 4.847442 4.298602 2.483792 1.419463 3.060001 3.671861 0.000000 4.593255 4.184460 4.889789 2.487110 1.419450 3.606102 3.064726 2.452601 0.000000 2.783665 6.850682 7.376231 2.475742 2.932246 3.854420 1.497568 4.034045 3.113722 0.000000 3.602189 7.431412 7.535570 2.523899 3.207517 1.541403 3.349592 3.908857 3.872038 4.722747 0.000000 6.818970 2.396075 2.441308 4.283640 2.836771 5.097864 5.189335 2.451424 2.450152 5.096209 5.447732 0.000000 6.471716 3.701004 2.893596 3.770427 2.448384 4.376327 4.871235 1.405707 2.824744 4.986379 4.988597 1.419106 0.000000 5.996103 2.778050 3.715150 3.774192 2.450311 4.776205 4.432695 2.827400 1.406422 4.276187 4.963296 1.418838 2.450329 0.000000 3.970915 6.503816 6.756117 3.015353 3.049550 4.410113 2.544620 3.716588 3.378274 1.422872 5.514146 4.730987 4.503113 4.226740 0.000000 3.213855 7.383007 8.260433 3.684779 4.096121 4.990599 2.525093 5.301086 3.873830 1.420170 5.601404 5.972998 6.118963 4.934521 2.447533 0.000000 5.117430 6.725497 7.118100 4.397061 4.248148 5.815517 3.836521 4.800522 4.282276 2.459865 6.872388 5.331565 5.307079 4.841081 1.410620 2.823528 0.000000 4.561148 7.558684 8.542137 4.876519 5.042671 6.264690 3.823758 6.100827 4.668353 2.458220 6.937580 6.442693 6.719996 5.452075 2.824170 1.409969 2.445509 0.000000 8.294285 1.399255 1.256791 5.771720 4.325044 6.534664 6.657579 3.795087 3.830520 6.455953 6.803421 1.488989 2.494834 2.549022 5.978671 7.234443 6.358166 7.533084 0.000000 5.366481 7.247695 8.014120 5.169480 5.110878 6.617223 4.341400 5.895059 4.848720 2.845172 7.493617 6.158677 6.369780 5.414189 2.449543 2.449554 1.414194 1.415417 7.129697 0.000000 10.250966 1.481125 2.725630 7.926577 6.501415 8.756638 8.653655 6.182789 5.665338 8.277199 8.826210 3.756926 4.925775 4.258945 7.854553 8.764263 7.949635 8.828748 2.434702 8.436020 0.000000 2.608934 8.350695 8.179674 2.103200 3.380854 1.103039 2.586724 3.947751 4.493596 4.003889 2.181262 6.095095 5.322389 5.740489 4.627676 5.080218 6.024886 6.380596 7.547796 6.785516 9.786825 0.000000 4.081490 7.185399 6.699524 2.114814 2.635535 1.103532 3.331408 2.638387 3.914164 4.508851 2.186994 4.868340 3.907103 4.862139 4.760771 5.771658 6.140296 6.950209 6.223283 7.112516 8.546276 1.796287 0.000000 5.281455 5.821657 4.956609 2.710708 2.183743 2.918066 3.920270 1.094877 3.446284 4.439382 4.009620 3.441754 2.169236 3.922103 4.051496 5.809638 5.196786 6.653009 4.663395 6.399626 7.091131 3.634453 2.205234 0.000000 4.156648 4.830444 5.852709 2.705192 2.176740 3.849429 2.846165 3.441369 1.093666 2.851183 3.915208 3.442972 3.918324 2.173856 3.509164 3.262885 4.348799 4.137461 4.719293 4.615331 6.284765 4.607307 4.419626 4.347581 0.000000 4.308201 8.253643 8.186690 3.470096 4.163924 2.177925 4.297331 4.638056 4.912085 5.724933 1.105045 6.267244 5.690939 5.919767 6.476277 6.623410 7.860146 7.977873 7.560123 8.527251 9.599919 2.528144 2.512291 4.553029 5.006363 0.000000 4.374084 6.550065 6.732022 2.799058 2.959578 2.199542 3.790214 3.582239 3.375411 4.969878 1.104613 4.714961 4.416652 4.254940 5.665399 5.826152 6.956730 7.079772 5.980115 7.579231 7.904116 3.107298 2.555858 3.901393 3.525432 1.789446 0.000000 3.055479 7.848857 8.226039 2.800532 3.659307 2.182372 3.173481 4.636827 4.074804 4.540450 1.102784 6.000267 5.718436 5.276672 5.568618 5.176862 6.873514 6.556039 7.376307 7.300633 9.268781 2.503368 3.098646 4.843900 3.813278 1.789112 1.798769 0.000000 7.376489 4.041973 2.553538 4.662321 3.447556 5.099180 5.804835 2.181626 3.919350 5.924622 5.760347 2.167868 1.094806 3.434563 5.296311 7.104134 6.021970 7.648411 2.668686 7.172934 5.028279 5.999327 4.439979 2.514009 5.012964 6.331797 5.202631 6.587830 0.000000 6.619379 2.417270 4.023705 4.659663 3.444153 5.687026 5.139928 3.920516 2.175492 4.844081 5.706853 2.173369 3.437605 1.093189 4.880694 5.227753 5.290833 5.592306 2.768455 5.625390 3.816728 6.635012 5.864703 5.015232 2.512494 6.676897 4.943257 5.885398 4.330014 0.000000 4.255029 6.411898 6.291749 2.784748 2.728699 4.017091 2.763685 3.023469 3.438968 2.184741 5.286918 4.410392 3.882969 4.212812 1.094695 3.441861 2.171633 3.918695 5.668346 3.438348 7.746085 4.272541 4.134358 3.160802 3.858414 6.160200 5.437701 5.547845 4.549216 5.044068 0.000000 2.882213 7.922856 8.922699 3.945885 4.538578 5.061149 2.710590 5.861994 4.257463 2.168876 5.426568 6.555428 6.739829 5.403749 3.433932 1.094995 3.918042 2.183805 7.844049 3.446634 9.319295 5.082395 5.980393 6.371195 3.444064 6.410763 5.712847 4.806052 7.768870 5.625406 4.339299 0.000000 6.046507 6.794460 6.952802 5.084522 4.782695 6.445173 4.713859 5.041789 4.900491 3.449203 7.594402 5.481547 5.380695 5.245524 2.172332 3.918942 1.095558 3.440230 6.347550 2.180343 7.905586 6.677353 6.608286 5.356123 5.148070 8.544443 7.638180 7.711617 5.927936 5.720332 2.494107 5.013246 0.000000 5.198253 8.196756 9.373843 5.809592 5.997056 7.154712 4.696298 7.112239 5.486486 3.447609 7.698062 7.295137 7.687627 6.213920 3.919701 2.172552 3.439812 1.095537 8.318200 2.181007 9.410441 7.242855 7.906848 7.703764 4.822855 8.735785 7.834082 7.202616 8.637270 6.201066 5.014217 2.514315 4.348197 0.000000 6.420492 7.681601 8.504741 6.242889 6.098309 7.697305 5.436969 6.796249 5.757609 3.940887 8.573745 6.845159 7.137663 6.154749 3.442435 3.442609 2.181480 2.182873 7.660307 1.095715 8.747110 7.868916 8.158473 7.311567 5.540113 9.613217 8.624070 8.378782 7.878474 6.254248 4.342426 4.354197 2.514497 2.515490 0.000000 10.718683 2.131245 2.710041 8.295631 6.871135 8.963181 9.151343 6.432064 6.140532 8.929392 8.941219 4.104500 5.129934 4.760484 8.544333 9.504900 8.766251 9.684343 2.727771 9.331523 1.103027 10.027576 8.667448 7.275561 6.816327 9.616830 7.964945 9.461520 5.095629 4.426573 8.342080 10.017197 8.729786 10.302859 9.707169 0.000000 10.568569 2.057549 3.792354 8.413346 7.032956 9.302592 9.025229 6.904200 6.024931 8.583972 9.275061 4.453182 5.741791 4.648723 8.263568 8.904229 8.278252 8.895995 3.315234 8.589717 1.098916 10.325078 9.202067 7.876377 6.478626 10.088905 8.340114 9.608500 5.974650 3.967274 8.289223 9.395595 8.304853 9.362331 8.839913 1.816731 0.000000 10.663299 2.131297 2.706232 8.307700 6.872885 9.200727 9.007324 6.433652 6.144763 8.515723 9.433832 4.104521 5.130287 4.762509 7.918904 9.034626 7.879787 8.980340 2.726137 8.420001 1.102969 10.193059 8.933574 7.271340 6.825108 10.221060 8.572322 9.911266 5.091915 4.432092 7.767922 9.692670 7.687034 9.587373 8.636888 1.796586 1.816745 0.000000 C17H17NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:11,21,6,20,17,18,15,16,13,14,8,9,10,12,5,7,19,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:38S1OO1NC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s7;s6;;s8s12;s9s12;s10;s10;s15;s16;s2s3s12;s17s18;s2;s6;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4126999 0.1700293 0.1350503 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= 13530 NPrTT= 68387 LenC2= 11772 LenP2D= 37138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.88D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.74413032397 -1259.70060867680 0.043521647167 -1259.93114586813 -0.230537191331 -1259.88614110362 0.045004764511 -1260.05200626131 -0.165865157688 -1260.06803340242 -0.016027141106 -1260.06979257814 -0.001759175727 -1260.07063787015 -0.000845292002 -1260.07076511557 -0.000127245427 -1260.07077101516 -0.000005899587 -1260.07068623593 0.000084779228 -1260.07068555899 0.000000676944 -1260.07068667249 -0.000001113504 -1260.07068675861 -0.000000086114 -1260.07068687481 -0.000000116204 -1260.07068687951 -0.000000004697 -1260.07068687965 -0.000000000143 -1260.07068687971 -0.000000000062 -1260.07068687972 -0.000000000010 -1260.07068688 19 1.254657086631e+03 -6.356037955753e+03 2.139839076899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 9.45D+02 2.38D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.59D+02 3.93D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.00D+00 8.09D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.66D-04 2.01D-03. 89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 7.42D-08 2.61D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 6.33D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.82D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.118 -17.577 221.775 -26.114 -13.603 163.755 601.120 -61.519 394.104 -111.275 -52.238 359.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3630.300S 2018-04-10T12:19:58.000+02:00 -88.03692 -18.81297 -18.76375 -14.06280 -10.03398 -9.98739 -9.97357 -9.95546 -9.94241 -9.93789 -9.92994 -9.92935 -9.92914 -9.92867 -9.92752 -9.91579 -9.91515 -9.91371 -9.91275 -9.91185 -9.89141 -7.63878 -5.66201 -5.65639 -5.64888 -1.01219 -0.93378 -0.90376 -0.80089 -0.78611 -0.73143 -0.71831 -0.70064 -0.68413 -0.68010 -0.66891 -0.64877 -0.59654 -0.58863 -0.56867 -0.55443 -0.54958 -0.52599 -0.51351 -0.49187 -0.47796 -0.45263 -0.44008 -0.43244 -0.42860 -0.41967 -0.40912 -0.40480 -0.40104 -0.39674 -0.39216 -0.38658 -0.38037 -0.37528 -0.37164 -0.35743 -0.34955 -0.33626 -0.33451 -0.32958 -0.32792 -0.31512 -0.31186 -0.30863 -0.30265 -0.29441 -0.26329 -0.25835 -0.24957 -0.23451 -0.23367 -0.22408 -0.19933 -0.17379 -0.10244 -0.08111 -0.05974 -0.04331 -0.02608 -0.00523 0.03688 0.06906 0.07229 0.08215 0.08615 0.08992 0.09217 0.10225 0.10684 0.11561 0.12327 0.12630 0.13529 0.13964 0.14468 0.14763 0.14948 0.15450 0.15715 0.16302 0.16838 0.16902 0.17348 0.18981 0.19154 0.19461 0.20064 0.20758 0.21667 0.22029 0.22746 0.22951 0.23635 0.24381 0.24726 0.25600 0.25904 0.26512 0.27183 0.27889 0.28310 0.29097 0.29355 0.30188 0.31064 0.31626 0.32348 0.32386 0.33317 0.33617 0.34561 0.35040 0.35257 0.35940 0.36751 0.37267 0.37346 0.38050 0.38651 0.38921 0.39886 0.40366 0.40821 0.41664 0.42012 0.42393 0.43110 0.43556 0.44224 0.44926 0.46003 0.46649 0.47242 0.48260 0.49286 0.49995 0.51576 0.52692 0.52978 0.54303 0.57083 0.59060 0.60423 0.60971 0.61727 0.61869 0.62633 0.62890 0.64235 0.64551 0.66238 0.67076 0.69087 0.69791 0.70733 0.72651 0.72891 0.74564 0.75084 0.77535 0.82173 0.82351 0.83877 0.84829 0.85663 0.89438 0.89912 0.90905 0.92488 0.93541 0.95000 0.95749 0.98006 0.98805 1.00502 1.02474 1.03870 1.03995 1.04879 1.06224 1.06729 1.08200 1.08595 1.09385 1.10561 1.11480 1.13244 1.13873 1.17607 1.18717 1.21232 1.22746 1.26167 1.27817 1.33375 1.34143 1.42165 1.46953 1.49638 1.52814 1.65599 1.73581 5.15338 5.20486 5.22364 7.47624 22.27018 22.32135 22.47475 22.50194 22.50833 22.52760 22.54983 22.56288 22.57335 22.59496 22.62908 22.64504 22.65651 22.67839 22.71408 22.76451 22.77194 31.53657 41.50328 41.54924 191.72307 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 S O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.019424 -0.287858 -0.254086 -0.153573 0.452156 -0.357737 -0.485281 -0.394456 -0.329506 0.474167 -0.657844 0.247265 -0.351789 -0.324346 -0.334103 -0.360357 -0.231551 -0.225340 0.174406 -0.233110 -0.499686 0.251742 0.216807 0.248197 0.268643 0.221690 0.221949 0.252764 0.272614 0.273903 0.248852 0.264828 0.230303 0.229329 0.230756 0.243219 0.233007 0.243449 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 S O O N C C C C C C C C C C C C C C C C C -0.019424 -0.287858 -0.254086 -0.153573 0.452156 0.110813 -0.485281 -0.146259 -0.060863 0.474167 0.038559 0.247265 -0.079175 -0.050443 -0.085250 -0.095529 -0.001247 0.003989 0.174406 -0.002354 0.219989 0.00000 -1.14665066e+00 3.26787175e-01 -2.67111171e-01 3.05118079e+02 -1.75774174e+01 2.21774840e+02 -2.61140227e+01 -1.36025088e+01 1.63754765e+02 -12.1280 -4.4121 -3.1159 -0.0014 0.0006 0.0012 26.0447 33.3939 37.8427 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 25.8369 33.3367 37.7568 55.0177 71.5531 74.4648 83.6692 91.2780 97.6020 127.4812 155.3917 187.7685 203.0045 207.6941 226.4558 262.6120 296.8338 311.9735 321.1292 364.8767 404.8607 410.2817 417.0311 437.4987 448.8331 488.4174 513.3510 558.0980 610.7986 620.8771 633.3698 640.8972 673.0695 683.0917 698.5387 742.9346 757.4245 772.8286 777.3252 823.0213 848.2857 851.7632 864.5932 898.4235 921.6567 930.8767 979.1707 982.2639 986.7786 988.2022 993.8117 997.2734 1007.5434 1029.1508 1062.4228 1071.1911 1083.0825 1098.9131 1113.8159 1119.9481 1122.3899 1147.8692 1173.1598 1180.6063 1188.6170 1202.8349 1251.8063 1256.0754 1283.1558 1304.5820 1314.5433 1351.1505 1362.8985 1377.3017 1381.5535 1384.8353 1417.3414 1423.6366 1432.8140 1451.2490 1455.5683 1463.6793 1466.6784 1476.7347 1482.7609 1494.2953 1571.4451 1581.0716 1604.4033 1613.4482 1622.1689 2990.2340 3004.7013 3020.0438 3077.4521 3089.2741 3106.1828 3106.3785 3127.5907 3136.9123 3142.1204 3148.8965 3148.9595 3157.7391 3159.3811 3164.8438 3168.8470 3181.7971 5.2594 4.6207 5.1437 3.8789 3.2638 2.2199 1.7884 3.8254 3.3403 4.3915 4.4921 5.2091 4.1681 1.6398 2.2932 5.4102 4.1398 4.6350 5.1931 3.0662 2.8389 3.0877 4.7176 5.8397 4.6451 4.6629 4.2272 3.4006 6.5001 5.5689 5.9132 6.3105 5.7245 4.0529 1.7544 2.4000 4.0281 2.0142 2.3684 2.5204 1.2740 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