Gaussian 09 GINC-KIMIK2023 CBGUSER 000218776 EM64L-G09RevD.01 27-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 395.77589999999975 0 1 AuxInfo=1/0/N:23,10,11,12,25,22,26,13,15,14,17,21,19,18,24,16,20,1,8,9,5,6,7,4,2,3/E:(22,23)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:49ClSSOOO1O1NN2CCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s4s9;s2s15;;s18;s9s18;s16s19;s18;s19;s1s20;s22;s24s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s17;s17;s21;s22;s23;s23;s23;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7769.inp" -scrdir="/scratch/" chk=000218776.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 000218776 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 35 32 32 16 16 16 16 14 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 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 23 23 24 25 25 26 24 3 17 5 6 7 14 16 49 13 15 37 16 20 11 12 27 28 13 29 30 14 31 32 33 34 35 36 17 38 39 21 40 41 19 20 22 21 23 24 42 25 43 44 45 46 26 26 47 48 1.7164 2.0567 1.8218 1.679 1.422 1.4242 1.4786 1.3569 0.9719 1.4964 1.4967 1.0272 1.3422 1.3871 1.5333 1.5326 1.1085 1.1081 1.5373 1.1098 1.1071 1.5243 1.1094 1.1091 1.1116 1.1134 1.103 1.103 1.5273 1.1164 1.1144 1.4352 1.113 1.1101 1.4467 1.4267 1.4255 1.3739 1.4912 1.435 1.0869 1.3752 1.09 1.1008 1.1008 1.0997 1.3739 1.4216 1.089 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 2 2 2 5 5 6 14 3 13 13 15 16 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 8 8 8 11 11 33 4 4 4 12 12 35 8 8 8 17 17 38 4 4 9 2 2 2 15 15 40 19 19 20 18 18 21 9 9 18 16 16 19 18 18 25 19 19 19 44 44 45 1 1 20 22 22 26 24 24 25 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 17 5 6 7 6 7 7 16 49 15 37 37 20 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 17 38 39 38 39 39 9 21 21 15 40 41 40 41 41 20 22 22 21 23 23 18 24 24 19 42 42 25 43 43 44 45 46 45 46 46 20 26 26 26 47 47 25 48 48 102.5666 97.5089 109.8031 109.8862 106.6489 105.5328 123.9984 117.2583 117.247 111.7904 109.7104 109.4291 116.862 111.0447 109.8848 110.0128 109.8838 109.9416 105.9477 110.9456 110.2277 110.0929 109.4285 110.3728 105.6405 110.6448 110.6837 110.7593 109.7374 109.7096 105.1673 109.013 113.1043 107.7531 110.2419 109.8655 106.7872 102.2255 108.0996 108.071 113.9367 113.9371 109.9884 107.0305 113.234 108.9242 111.1232 110.2691 106.2614 120.1943 114.8272 124.9785 109.642 106.8547 110.957 110.8868 112.3463 105.9676 118.0601 123.2174 118.7225 119.3737 120.1796 120.4467 122.5497 118.7209 118.7294 118.1761 118.61 123.214 121.0332 118.9467 120.0201 111.4209 111.4147 112.7066 107.5153 106.7377 106.7329 119.0047 119.734 121.2614 120.6445 120.8275 118.528 119.6091 120.9741 119.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 17 3 3 3 2 6 7 16 16 16 14 14 15 15 15 37 37 37 13 13 13 37 37 37 20 20 16 16 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 38 38 38 39 39 39 4 4 9 9 20 20 22 22 19 19 22 22 19 19 20 20 18 18 23 23 18 18 18 21 21 21 9 9 18 18 18 18 43 43 1 1 20 20 22 22 47 47 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 3 3 3 17 17 17 5 5 5 14 14 14 16 16 13 13 13 13 13 13 15 15 15 15 15 15 16 16 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 6 7 15 40 41 49 49 49 12 35 36 9 21 11 33 34 11 33 34 17 38 39 17 38 39 4 21 18 24 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 8 33 34 8 33 34 8 33 34 4 35 36 4 35 36 4 35 36 2 40 41 2 40 41 2 40 41 19 42 19 42 21 23 21 23 9 24 9 24 25 43 25 43 16 42 16 42 44 45 46 44 45 46 1 26 1 26 26 47 26 47 25 48 25 48 24 48 24 48 -72.379 38.3906 178.0538 81.5803 -158.1765 -43.0994 -133.6425 113.0237 -20.5175 179.8242 59.3219 -59.6859 -0.1334 179.8847 -175.8674 -52.8518 64.9421 -54.2829 68.7326 -173.4734 -166.8185 70.3843 -47.6067 71.4349 -51.3623 -169.3533 -179.9854 -0.0055 -0.0008 179.9973 -179.9093 58.7169 -57.4337 58.3086 -63.0653 -179.2159 -57.9673 -179.3412 64.5082 179.9508 -58.1792 58.0646 -58.2665 63.6036 179.8473 57.9673 179.8374 -63.9188 -176.0345 59.2546 -58.1677 -54.1923 -178.9033 63.6745 61.6526 -63.0583 179.5194 -179.5713 -63.2136 64.1049 58.0043 174.3619 -58.3196 -57.0705 59.2871 -173.3944 177.2051 59.449 -58.9244 -58.695 -176.4512 65.1755 58.8651 -58.891 -177.2644 179.9918 -0.0268 0.0109 179.9923 0.0039 -179.9936 179.9993 0.0018 0.0016 -179.9965 -179.9941 0.0078 -179.9989 -0.0009 -0.0035 179.9945 -0.0095 -179.99 179.988 0.0075 -60.0202 60.0546 -179.988 119.9823 -119.9429 0.0145 -0.0054 179.9936 179.9928 -0.0082 -0.0007 179.997 -179.9988 -0.0011 -179.997 0.0052 0.004 -179.9938 0.0005 179.9984 -179.9972 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 294 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 49 49 49 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= 23005 NPrTT= 113187 LenC2= 14396 LenP2D= 43071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.55D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00256 0.00278 0.00293 0.00341 0.00380 0.00413 0.00470 0.00524 0.00632 0.00737 0.00877 0.01203 0.01499 0.01630 0.01677 0.01769 0.01894 0.01959 0.01974 0.01994 0.02058 0.02106 0.02150 0.02161 0.02258 0.02404 0.03040 0.03503 0.03571 0.03653 0.04158 0.04517 0.04806 0.04819 0.04880 0.04962 0.05316 0.05386 0.05513 0.05587 0.05741 0.07237 0.07265 0.07281 0.08202 0.08280 0.08288 0.08702 0.09121 0.11056 0.11753 0.12090 0.12141 0.12191 0.12526 0.12757 0.12868 0.13405 0.13492 0.13593 0.14920 0.15984 0.16000 0.16000 0.16001 0.16002 0.16005 0.16015 0.16176 0.16873 0.18274 0.20307 0.21792 0.21903 0.21912 0.21928 0.22012 0.22097 0.22312 0.22523 0.23159 0.23545 0.23627 0.23953 0.24394 0.24987 0.25000 0.25001 0.25018 0.25108 0.26538 0.27840 0.28844 0.29142 0.29566 0.29882 0.30152 0.31107 0.32003 0.32207 0.32308 0.32431 0.32495 0.32626 0.32676 0.32690 0.32759 0.32779 0.32819 0.32879 0.32920 0.33315 0.33365 0.33423 0.33565 0.33593 0.33714 0.33820 0.34277 0.34693 0.34842 0.35015 0.35194 0.35644 0.36554 0.38125 0.39084 0.39929 0.41112 0.43176 0.43302 0.46109 0.48205 0.49485 0.52115 0.53399 0.54077 0.55551 0.61518 1.08225 RFO step: Lambda=-8.81067745D-08. 1 2 3 0.00177205 0.00000312 0.00000000 0.00000286 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.43280 4.69410 3.53091 3.51918 3.07127 3.05736 2.81552 2.61892 1.89687 2.78572 2.77263 1.94284 2.52498 2.61406 2.91911 2.92138 2.09715 2.09698 2.91187 2.09213 2.09893 2.88927 2.09211 2.09243 2.11310 2.09455 2.09017 2.08954 2.91175 2.10663 2.09165 2.71337 2.08940 2.09923 2.74662 2.74432 2.69976 2.63054 2.86176 2.70807 2.06562 2.64333 2.06814 2.09038 2.09039 2.08276 2.63779 2.69401 2.06875 2.06721 1.64981 1.69359 1.86195 2.03859 1.88528 1.87012 2.07160 2.03500 1.86621 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0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00175 0.00176 0.00174 0.00003 0.00000 -0.00005 -0.00164 -0.00189 -0.00195 0.00018 0.00008 0.00010 0.00004 -0.00023 -0.00046 -0.00037 -0.00036 -0.00005 0.00004 0.00005 0.00027 0.00019 0.00017 -0.00013 -0.00021 -0.00024 -0.00021 0.00009 -0.00009 0.00003 -0.00050 -0.00040 -0.00044 -0.00037 -0.00027 -0.00031 -0.00039 -0.00029 -0.00033 0.00002 -0.00009 -0.00009 -0.00008 -0.00019 -0.00019 -0.00008 -0.00019 -0.00019 0.00064 0.00053 0.00057 0.00055 0.00044 0.00048 0.00056 0.00046 0.00050 -0.00104 -0.00092 -0.00099 -0.00093 -0.00081 -0.00088 -0.00096 -0.00085 -0.00092 -0.00018 -0.00010 0.00002 -0.00003 0.00004 0.00017 -0.00010 -0.00003 0.00010 0.00025 0.00016 -0.00004 -0.00012 0.00001 0.00007 -0.00002 0.00005 0.00005 -0.00008 0.00007 -0.00005 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00008 -0.00008 0.00001 -0.00024 -0.00025 -0.00024 -0.00018 -0.00018 -0.00017 -0.00009 -0.00006 0.00003 0.00006 0.00002 -0.00001 0.00002 0.00000 0.00000 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0.00001 -0.00002 0.00000 -0.00002 0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00005 0.00009 -0.00001 -0.00003 0.00004 -0.00005 -0.00001 0.00006 0.00119 0.00113 0.00130 0.00058 0.00065 0.00059 -0.00803 -0.00804 -0.00826 -0.00012 -0.00019 -0.00011 -0.00002 -0.00031 -0.00015 -0.00014 -0.00010 0.00070 0.00070 0.00075 0.00093 0.00098 0.00084 0.00011 0.00017 0.00003 -0.00024 0.00007 -0.00001 -0.00011 -0.00024 -0.00017 -0.00022 -0.00012 -0.00005 -0.00010 -0.00014 -0.00008 -0.00013 -0.00051 -0.00063 -0.00060 -0.00058 -0.00071 -0.00068 -0.00058 -0.00071 -0.00068 0.00032 0.00031 0.00031 0.00026 0.00025 0.00024 0.00029 0.00028 0.00027 -0.00132 -0.00127 -0.00136 -0.00119 -0.00114 -0.00123 -0.00128 -0.00123 -0.00132 -0.00028 -0.00054 -0.00004 -0.00021 -0.00048 0.00003 -0.00024 -0.00050 0.00000 0.00023 0.00019 -0.00007 -0.00011 0.00005 0.00007 0.00003 0.00004 -0.00006 0.00004 -0.00003 0.00007 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00005 -0.00001 0.00003 -0.00024 -0.00026 -0.00024 -0.00022 -0.00024 -0.00023 0.00002 0.00005 -0.00008 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 3.43282 4.69490 3.53061 3.51915 3.07156 3.05737 2.81552 2.61893 1.89686 2.78578 2.77274 1.94282 2.52498 2.61405 2.91911 2.92138 2.09714 2.09698 2.91182 2.09213 2.09892 2.88923 2.09210 2.09243 2.11307 2.09457 2.09017 2.08956 2.91168 2.10660 2.09164 2.71337 2.08944 2.09929 2.74663 2.74432 2.69974 2.63052 2.86173 2.70803 2.06561 2.64331 2.06814 2.09037 2.09038 2.08275 2.63775 2.69400 2.06874 2.06719 1.64969 1.69292 1.86218 2.03857 1.88540 1.87038 2.07158 2.03505 1.86624 2.05825 1.98510 1.98715 2.05084 1.96087 1.90758 1.91179 1.91192 1.91214 1.85661 1.96455 1.92072 1.90492 1.89908 1.90949 1.86226 1.94994 1.91865 1.91902 1.90423 1.90430 1.86569 1.94411 1.95389 1.88228 1.90827 1.91489 1.85806 1.85744 1.89727 1.89869 1.96417 1.96447 1.88011 1.89720 1.99319 1.88664 1.90310 1.91716 1.86572 2.09172 2.01822 2.17325 1.95212 1.87653 1.86453 1.95319 1.92774 1.88601 2.05319 2.14259 2.08741 2.06572 2.10999 2.10748 2.14136 2.09019 2.05164 2.08202 2.07417 2.12699 2.10742 2.08790 2.08786 1.94397 1.94419 1.93610 1.86991 1.88337 1.88333 2.07835 2.07201 2.13282 2.10137 2.10250 2.07931 2.08571 2.09376 2.10371 -1.85497 0.08656 2.45122 1.77601 -2.35627 -0.33530 -2.75326 1.60762 -0.64336 -3.11319 1.05035 -0.99242 0.00027 3.14035 3.05385 -1.08662 0.95168 -0.83556 1.30715 -2.93773 -2.86660 1.28750 -0.78639 1.02364 -1.10544 3.10386 3.13800 -0.00194 0.00069 -3.14052 -3.13420 1.02750 -1.01061 1.02289 -1.09860 -3.13671 -1.00486 -3.12635 1.11873 -3.11918 -1.00245 1.04693 -0.99555 1.12118 -3.11263 1.03487 -3.13158 -1.08220 -3.14093 0.97359 -1.05805 -1.00718 3.10734 1.07570 1.02126 -1.14740 3.10414 -3.12740 -1.05102 1.07749 1.03071 3.10710 -1.04758 -1.00183 1.07456 -3.08011 3.05252 0.94562 -1.15643 -1.04768 3.12861 1.02656 0.99152 -1.11538 3.06575 -3.13819 0.00266 0.00181 -3.14053 -0.00074 3.14087 3.14102 -0.00056 0.00062 -3.14135 -3.14114 0.00008 -3.14138 0.00020 0.00039 -3.14123 -0.00035 -3.14118 3.14122 0.00040 -1.04471 1.04192 3.14024 2.09690 -2.09965 -0.00133 -0.00051 3.14077 3.14145 -0.00045 -0.00049 3.14134 3.14112 -0.00024 -3.14154 -0.00024 0.00036 -3.14153 0.00012 -3.14118 3.14148 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.008179 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.767877e-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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 23 23 24 25 25 26 24 3 17 5 6 7 14 16 49 13 15 37 16 20 11 12 27 28 13 29 30 14 31 32 33 34 35 36 17 38 39 21 40 41 19 20 22 21 23 24 42 25 43 44 45 46 26 26 47 48 1.8166 2.484 1.8685 1.8623 1.6252 1.6179 1.4899 1.3859 1.0038 1.4741 1.4672 1.0281 1.3362 1.3833 1.5447 1.5459 1.1098 1.1097 1.5409 1.1071 1.1107 1.5289 1.1071 1.1073 1.1182 1.1084 1.1061 1.1057 1.5408 1.1148 1.1069 1.4359 1.1057 1.1109 1.4535 1.4522 1.4287 1.392 1.5144 1.433 1.0931 1.3988 1.0944 1.1062 1.1062 1.1021 1.3959 1.4256 1.0947 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 3 2 2 2 5 5 6 14 3 13 13 15 16 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 8 8 8 11 11 33 4 4 4 12 12 35 8 8 8 17 17 38 4 4 9 2 2 2 15 15 40 19 19 20 18 18 21 9 9 18 16 16 19 18 18 25 19 19 19 44 44 45 1 1 20 22 22 26 24 24 25 2 3 3 3 3 3 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 17 5 6 7 6 7 7 16 49 15 37 37 20 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 17 38 39 38 39 39 9 21 21 15 40 41 40 41 41 20 22 22 21 23 23 18 24 24 19 42 42 25 43 43 44 45 46 45 46 46 20 26 26 26 47 47 25 48 48 94.5274 97.0353 106.6821 116.8027 108.0187 107.1502 118.6939 116.597 106.9259 117.9221 113.7273 113.8392 117.5022 112.3507 109.297 109.5354 109.5494 109.5538 106.3756 112.5616 110.0507 109.1418 108.8109 109.4055 106.6976 111.7259 109.9334 109.9515 109.1071 109.1022 106.8935 111.3904 111.9489 107.8455 109.3359 109.7172 106.4578 106.4246 108.7039 108.7845 112.5356 112.5556 107.7281 108.7013 114.1956 108.0961 109.0452 109.8496 106.8946 119.8433 115.6377 124.519 111.8407 107.5059 106.8171 111.9165 110.462 108.0738 117.6392 122.7608 119.6 118.3561 120.8943 120.7497 122.6923 119.7544 117.5533 119.2911 118.8419 121.867 120.7441 119.6285 119.6274 111.3829 111.3938 110.9298 107.1382 107.9087 107.9066 119.0829 118.7206 122.1965 120.4006 120.4658 119.1335 119.5053 119.9643 120.5304 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 17 17 17 3 3 3 2 6 7 16 16 16 14 14 15 15 15 37 37 37 13 13 13 37 37 37 20 20 16 16 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 38 38 38 39 39 39 4 4 9 9 20 20 22 22 19 19 22 22 19 19 20 20 18 18 23 23 18 18 18 21 21 21 9 9 18 18 18 18 43 43 1 1 20 20 22 22 47 2 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 3 3 3 17 17 17 5 5 5 14 14 14 16 16 13 13 13 13 13 13 15 15 15 15 15 15 16 16 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 6 7 15 40 41 49 49 49 12 35 36 9 21 11 33 34 11 33 34 17 38 39 17 38 39 4 21 18 24 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 8 33 34 8 33 34 8 33 34 4 35 36 4 35 36 4 35 36 2 40 41 2 40 41 2 40 41 19 42 19 42 21 23 21 23 9 24 9 24 25 43 25 43 16 42 16 42 44 45 46 44 45 46 1 26 1 26 26 47 26 47 25 48 25 48 24 48 24 -106.3498 4.8949 140.3703 101.7245 -135.0413 -19.2451 -157.2903 92.5706 -36.3886 -178.3657 60.1918 -56.8549 0.0168 179.9465 174.9813 -62.2505 54.5333 -47.9141 74.8541 -168.3621 -164.2974 73.7119 -45.1047 58.6438 -63.3469 177.8366 179.8083 -0.1148 0.0399 -179.9323 -179.5627 58.8812 -57.8908 58.614 -62.9421 -179.7141 -57.5661 -179.1222 64.1058 -178.6871 -57.3998 60.0194 -57.0077 64.2796 -178.3012 59.3267 -179.386 -61.9668 -179.9804 55.7647 -60.6396 -57.7218 178.0233 61.619 58.4976 -65.7573 177.8384 -179.1113 -60.1463 61.8137 59.1238 178.0889 -59.9511 -57.3271 61.638 -176.402 174.9124 54.211 -66.2566 -60.0153 179.2834 58.8158 56.8235 -63.8778 175.6546 -179.8185 0.1414 0.1075 -179.9326 -0.0458 179.9545 179.9653 -0.0344 0.0385 -179.9888 -179.9722 0.0005 -179.9866 0.0114 0.0247 -179.9773 -0.0201 -179.9788 179.9796 0.021 -59.8439 59.7124 179.9366 120.1563 -120.2873 -0.0632 -0.0305 179.9502 179.9959 -0.0234 -0.0277 179.9848 179.9742 -0.0133 -179.9982 -0.015 0.021 -179.9958 0.005 -179.9781 179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.77589999999975 AuxInfo=1/0/N:23,10,11,12,25,22,26,13,15,14,17,21,19,18,24,16,20,1,8,9,5,6,7,4,2,3/E:(22,23)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1,23.1/rA:49ClSSOOO1O1NN2CCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s4s9;s2s15;;s18;s9s18;s16s19;s18;s19;s1s20;s22;s24s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s17;s17;s21;s22;s23;s23;s23;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.724583 0.000000 14.340088 2.056728 0.000000 5.062589 11.354444 11.981028 0.000000 13.056106 2.819859 1.678972 11.084515 0.000000 14.493453 2.869473 1.421993 11.715980 2.491800 0.000000 15.421785 2.872478 1.424177 13.306060 2.475456 2.513000 0.000000 10.270853 4.067255 4.865241 7.331107 4.423938 4.767169 6.211179 0.000000 2.947569 12.868876 13.494263 2.339812 12.412506 13.390742 14.736204 9.001755 0.000000 6.596342 7.727683 8.404288 3.734144 7.482726 8.325817 9.684768 3.835977 5.173441 0.000000 8.129641 6.507570 7.195271 4.862928 6.473291 7.007277 8.535409 2.470142 6.587606 1.533320 0.000000 6.205152 9.019054 9.669737 2.337609 8.824346 9.441488 10.998079 4.996557 4.188239 1.532581 2.527368 0.000000 8.802627 5.204411 5.937417 6.209012 5.135230 5.970236 7.213176 1.496443 7.683355 2.529764 1.537313 3.892085 0.000000 4.729338 10.238534 10.883961 1.478639 9.903276 10.745817 12.163750 6.309238 2.713563 2.513879 3.877206 1.524297 5.043635 0.000000 11.133637 2.742611 3.605046 8.650056 3.161107 3.844453 4.864552 1.496675 10.158492 5.006881 3.819718 6.315963 2.478342 7.520472 0.000000 4.287899 12.603058 13.224110 1.356895 12.258716 12.996265 14.526255 8.613043 1.342235 4.903411 6.146038 3.624700 7.423255 2.421852 9.889073 0.000000 12.530453 1.821756 3.029747 9.742254 3.358987 3.136211 4.283029 2.431378 11.403057 6.236200 4.893117 7.412885 3.776512 8.721431 1.527285 11.028463 0.000000 4.036650 15.248327 15.857714 4.116475 14.802302 15.674224 17.125475 11.310593 2.467605 7.525950 8.855513 6.355739 10.054629 5.013806 12.532595 2.761220 13.723874 0.000000 5.180577 14.958451 15.561637 3.606689 14.615443 15.264804 16.880863 10.936585 2.855561 7.294569 8.469210 5.944218 9.800391 4.831308 12.252531 2.410298 13.343557 1.446742 0.000000 2.719125 14.225867 14.843406 3.583219 13.725917 14.752796 16.069710 10.382520 1.387140 6.550302 7.974017 5.568402 9.049918 4.100702 11.520894 2.325575 12.779244 1.426672 2.463793 0.000000 5.285831 13.680572 14.286936 2.352936 13.395012 13.959465 15.623494 9.639496 2.463742 6.086357 7.180046 4.671013 8.556817 3.714963 10.985907 1.435193 12.037817 2.435290 1.373912 2.792433 0.000000 4.517871 16.602437 17.207064 5.540689 16.111728 17.048504 18.456274 12.694757 3.744540 8.889097 10.248669 7.762353 11.411820 6.386737 13.889682 4.184483 15.104590 1.425480 2.526773 2.453985 3.759031 0.000000 6.541735 16.143750 16.734251 4.840332 15.849384 16.357301 18.079714 12.093406 4.346788 8.573868 9.644432 7.149444 11.039472 6.178357 13.458395 3.792987 14.478498 2.546751 1.491226 3.836043 2.487531 2.978867 0.000000 1.716400 14.719626 15.334393 4.767428 14.123475 15.356408 16.493344 11.035971 2.428232 7.222639 8.720481 6.475649 9.627241 4.953672 12.054525 3.637380 13.385999 2.462235 3.774817 1.434962 4.227344 2.801473 5.008864 0.000000 4.000542 16.979700 17.584624 6.322005 16.407328 17.522775 18.780084 13.184737 4.207375 9.349387 10.789865 8.387442 11.828085 6.920370 14.287942 4.988192 15.571176 2.438152 3.778033 2.821017 4.872985 1.375246 4.354097 2.416376 0.000000 2.678237 16.079424 16.687231 6.000765 15.454619 16.715260 17.833983 12.409766 3.692990 8.595978 10.091218 7.820185 10.998843 6.303200 13.421174 4.773168 14.757191 2.834754 4.280778 2.448071 5.071275 2.430111 5.219939 1.373934 1.421642 0.000000 6.311623 7.769039 8.653391 4.065550 7.734004 8.730802 9.875013 4.116716 5.195200 1.108480 2.176236 2.175575 2.761628 2.746821 5.141429 5.101724 6.381013 7.590346 7.487444 6.528476 6.356155 8.907483 8.816584 7.072043 9.270302 8.435291 0.000000 6.304024 7.866119 8.329598 4.060283 7.229314 8.294715 9.559032 4.158811 5.187370 1.108113 2.177601 2.176040 2.760728 2.745169 5.141701 5.094555 6.502309 7.581266 7.478924 6.519754 6.348622 8.897926 8.808012 7.063280 9.260661 8.426081 1.769640 0.000000 8.576644 6.608833 7.518304 4.982164 7.010790 7.290403 8.873960 2.663762 6.853930 2.181649 1.109844 2.769749 2.174888 4.183318 4.094540 6.292657 4.907119 9.019999 8.531710 8.229759 7.215089 10.424668 9.631393 9.058567 11.038891 10.415294 2.539770 3.099995 0.000000 8.569132 6.735575 7.157123 4.963778 6.465948 6.773292 8.535754 2.737440 6.839212 2.177839 1.107064 2.756294 2.184921 4.172707 4.108076 6.274317 5.074047 9.001307 8.510314 8.214259 7.193424 10.406092 9.608043 9.046047 11.022681 10.402019 3.095483 2.547650 1.766308 0.000000 6.768471 9.113776 9.931663 2.544165 9.244275 9.670632 11.282803 5.112913 4.573800 2.186439 2.772109 1.109357 4.202022 2.167091 6.505558 3.840030 7.442150 6.558226 6.004839 5.907193 4.694548 7.969584 7.103072 6.906685 8.684561 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5.126978 11.547070 12.521913 0.000000 14.438648 3.281998 1.862268 12.677846 0.000000 14.287271 3.336096 1.625247 11.566886 2.825230 0.000000 16.471312 3.523094 1.617885 14.070575 2.804013 2.789972 0.000000 10.125250 4.131056 5.169540 7.475462 5.572615 4.551265 6.705600 0.000000 3.027327 12.996819 14.071592 2.355619 13.985426 13.248886 15.664083 9.051238 0.000000 6.491188 7.862709 8.922936 3.817309 8.984410 8.165110 10.503735 3.869153 5.184162 0.000000 8.031364 6.585548 7.594313 4.984736 7.861835 6.785543 9.142180 2.490854 6.632001 1.544725 0.000000 6.183783 9.136834 10.126082 2.417789 10.316542 9.225637 11.676937 5.058382 4.223516 1.545926 2.567543 0.000000 8.662905 5.322312 6.427757 6.335825 6.531992 5.842040 8.007084 1.474138 7.721296 2.566519 1.540893 3.944259 0.000000 4.745547 10.392679 11.430839 1.489911 11.469967 10.584247 13.008380 6.376865 2.723358 2.545076 3.924542 1.528937 5.111547 0.000000 11.016586 2.829752 4.071203 8.811127 4.351752 3.856942 5.609239 1.467213 10.235213 5.082353 3.854960 6.398458 2.520202 7.625544 0.000000 4.359837 12.794456 13.802015 1.385875 13.873412 12.875055 15.366636 8.751473 1.336160 4.977619 6.266602 3.712814 7.539107 2.447322 10.043276 0.000000 12.409435 1.868475 3.224009 9.856191 4.123219 3.116497 4.581984 2.444710 11.450262 6.281122 4.893894 7.448516 3.810186 8.784016 1.540831 11.144845 0.000000 4.146419 15.420348 16.468647 4.169468 16.423605 15.576916 18.051264 11.432129 2.488491 7.588070 8.969836 6.453318 10.147897 5.056161 12.664308 2.784953 13.829472 0.000000 5.291791 15.194182 16.176876 3.667188 16.277833 15.191993 17.728364 11.139246 2.876297 7.408818 8.648536 6.081323 9.963457 4.887193 12.457724 2.440319 13.516347 1.453451 0.000000 2.807888 14.328797 15.418030 3.605615 15.281538 14.607399 17.015665 10.414695 1.383303 6.546532 8.008875 5.604620 9.065942 4.106418 11.573597 2.325057 12.808496 1.452229 2.485930 0.000000 5.365276 13.917394 14.873338 2.388370 15.039266 13.866464 16.411032 9.846368 2.453851 6.198514 7.358398 4.797641 8.724078 3.748472 11.195035 1.435854 12.209747 2.443790 1.392021 2.788962 0.000000 4.637341 16.758302 17.825216 5.596828 17.725561 16.954132 19.415334 12.801459 3.772267 8.942526 10.353956 7.858052 11.490011 6.431226 14.004571 4.211470 15.197426 1.428653 2.529993 2.489902 3.771755 0.000000 6.683594 16.423964 17.361883 4.914932 17.543190 16.312717 18.887726 12.354629 4.390577 8.724934 9.871321 7.317857 11.250083 6.253427 13.714788 3.840776 14.701555 2.581890 1.514376 3.889065 2.527190 3.005706 0.000000 1.816560 14.773905 15.913413 4.791530 15.631878 15.204526 17.523126 11.004233 2.436136 7.183401 8.707587 6.488208 9.589222 4.960042 12.049082 3.640567 13.364858 2.467375 3.784778 1.433049 4.221748 2.820935 5.049011 0.000000 4.105687 17.089404 18.203374 6.386406 17.978459 17.418913 19.808755 13.235603 4.244477 9.373194 10.855304 8.465980 11.859181 6.966151 14.350236 5.025939 15.617870 2.457809 3.803191 2.861677 4.900753 1.398789 4.404492 2.437394 0.000000 2.772231 16.141525 17.288694 6.052105 16.972089 16.586684 18.899951 12.396192 3.724661 8.579178 10.103060 7.862718 10.976607 6.334577 13.427212 4.801460 14.750799 2.850543 4.303377 2.476630 5.088757 2.450959 5.269536 1.395856 1.425609 0.000000 6.129288 7.889298 9.210349 4.129355 9.222949 8.625319 10.781492 4.162834 5.158651 1.109763 2.179625 2.183945 2.798716 2.767641 5.207308 5.138682 6.438592 7.594883 7.553107 6.466108 6.428522 8.897389 8.920982 6.966270 9.223155 8.346350 0.000000 6.212932 8.064748 8.931938 4.131025 8.789190 8.170868 10.540226 4.161610 5.203594 1.109672 2.182642 2.183933 2.794150 2.786064 5.241751 5.159136 6.570243 7.635016 7.574534 6.517615 6.438244 8.944113 8.934602 7.034200 9.283021 8.416024 1.776888 0.000000 8.471138 6.597657 7.803026 5.110937 8.284240 7.027260 9.281421 2.716191 6.896322 2.187357 1.107106 2.810681 2.167989 4.222542 4.084321 6.420937 4.866523 9.143696 8.729171 8.266175 7.414013 10.539011 9.883348 9.040639 11.108256 10.424256 2.537025 3.101448 0.000000 8.522451 6.827623 7.492552 5.090634 7.820078 6.478999 9.019789 2.733016 6.913115 2.178311 1.110704 2.790068 2.178369 4.217096 4.149226 6.417014 5.058835 9.158110 8.726285 8.289896 7.400127 10.560134 9.872959 9.079360 11.141885 10.466296 3.094323 2.536659 1.779316 0.000000 6.742694 9.160468 10.294317 2.636366 10.654193 9.411719 11.797174 5.182295 4.611730 2.186901 2.797522 1.107096 4.238733 2.161356 6.552062 3.943554 7.442506 6.674689 6.171961 5.952206 4.855377 8.083963 7.309005 6.919838 8.775613 8.262554 2.549095 3.101462 2.585200 3.110698 0.000000 6.786352 9.330746 10.066836 2.621195 10.296292 9.020690 11.599152 5.201150 4.633744 2.187258 2.818558 1.107264 4.248295 2.161418 6.596168 3.947629 7.578268 6.694733 6.177933 5.979361 4.850898 8.108802 7.309040 6.956927 8.809093 8.301550 3.101679 2.534051 3.164323 2.584138 1.778803 0.000000 8.423079 5.642440 6.472567 6.512491 6.287852 5.886461 8.087051 2.157713 7.708737 2.779156 2.183057 4.222117 1.118203 5.214779 2.855924 7.639477 4.300289 10.158544 10.066948 9.018143 8.878031 11.465337 11.395218 9.447645 11.759254 10.818755 3.100014 2.542367 3.092909 2.549945 4.765608 4.430195 0.000000 8.431755 5.326862 6.792591 6.551858 6.835919 6.442982 8.338092 2.098343 7.734861 2.819871 2.180665 4.254837 1.108390 5.252780 2.731457 7.672781 4.027368 10.182543 10.097126 9.039717 8.912822 11.485597 11.426758 9.462023 11.773981 10.830254 2.595965 3.150491 2.511691 3.096261 4.448549 4.800932 1.783585 0.000000 4.297361 10.614597 11.509996 2.121355 11.389929 10.660562 13.110172 6.625319 2.676437 2.832239 4.277406 2.203930 5.295064 1.106071 7.800806 2.723804 9.060698 5.046495 5.060849 3.978773 4.065271 6.354079 6.472768 4.665845 6.766285 6.036961 3.140248 2.618629 4.813441 4.475089 3.103965 2.546183 5.160687 5.497473 0.000000 4.238963 10.478742 11.722872 2.122142 11.731430 11.004771 13.298459 6.622196 2.631044 2.845539 4.272748 2.203922 5.302017 1.105739 7.777810 2.701166 8.958764 5.007192 5.035405 3.930909 4.050396 6.311195 6.452598 4.610419 6.716290 5.982073 2.613860 3.189635 4.458348 4.804846 2.535483 3.103447 5.469374 5.209018 1.786303 0.000000 10.530742 4.473704 5.066296 7.513510 5.611749 4.147349 6.572326 1.028105 9.245824 4.140109 2.671301 5.136693 2.109447 6.538723 2.104532 8.833839 2.689827 11.562610 11.171154 10.621908 9.844126 12.954398 12.321612 11.300786 13.465999 12.695470 4.662574 4.389884 2.923465 2.481385 5.276821 5.062031 2.601561 2.984289 6.767361 6.938877 0.000000 11.188279 3.008359 3.686437 9.227008 3.573491 3.496242 5.287143 2.176275 10.555361 5.473774 4.366922 6.840945 2.970307 7.998176 1.114781 10.425596 2.176674 13.001804 12.848440 11.874328 11.609594 14.321724 14.131162 12.289225 14.618317 13.655326 5.675106 5.409150 4.819365 4.524956 7.150396 6.955543 2.878397 3.305441 8.024341 8.210129 2.556230 0.000000 10.699145 2.989510 4.705495 8.885944 4.809158 4.780448 6.168098 2.094443 10.137717 5.121507 4.093112 6.518221 2.669375 7.625395 1.106851 10.052651 2.181164 12.589483 12.476885 11.441266 11.261711 13.893679 13.780438 11.823752 14.161778 13.181645 5.008377 5.316144 4.262795 4.641430 6.642314 6.889992 3.042285 2.412482 7.822375 7.621019 2.987661 1.784664 0.000000 12.453455 2.440604 4.084767 9.699274 5.154591 3.959593 5.257682 2.681764 11.364032 6.285054 4.873661 7.338490 4.000879 8.702729 2.206452 10.998393 1.105660 13.691999 13.325285 12.721732 12.009816 15.066905 14.468420 13.331515 15.533735 14.714402 6.373622 6.751424 4.597192 5.125186 7.169895 7.531078 4.726948 4.097419 9.109443 8.822062 2.975526 3.113527 2.573244 0.000000 12.867514 2.434387 2.825478 10.032807 3.975436 2.249123 4.171780 2.758255 11.746635 6.583676 5.123008 7.645430 4.207600 9.043398 2.192011 11.357012 1.110863 14.084630 13.693775 13.119605 12.359190 15.473078 14.827515 13.745842 15.955410 15.139239 6.912762 6.824385 5.145955 5.044507 7.669528 7.614497 4.610141 4.671903 9.289165 9.344289 2.572656 2.513056 3.104992 1.794046 0.000000 6.395604 13.815409 14.707850 2.579363 14.994343 13.631145 16.208294 9.741613 3.411328 6.308671 7.289564 4.806120 8.739593 4.064861 11.142653 2.184200 12.052168 3.456164 2.176966 3.879313 1.093077 4.695409 2.768654 5.312361 5.906086 6.170153 6.650985 6.643995 7.256607 7.226157 4.724624 4.704513 8.970698 9.009943 4.512723 4.511153 9.651583 11.596503 11.288466 11.808952 12.132532 0.000000 5.731625 17.597068 18.636759 6.242207 18.596375 17.715531 20.215543 13.600365 4.667871 9.767372 11.128350 8.590659 12.329914 7.228789 14.845630 4.882935 15.993788 2.187402 2.769496 3.481662 4.147366 1.094412 2.644665 3.915304 2.160538 3.440732 9.770514 9.810810 11.266111 11.281513 8.750142 8.770615 12.339914 12.361799 7.209156 7.170606 13.707126 15.185170 14.770577 15.832566 16.234052 4.903511 0.000000 6.965373 17.124345 17.960718 5.597111 18.078585 16.878364 19.495592 13.023295 4.907281 9.369623 10.542618 7.991729 11.899567 6.889697 14.376977 4.486610 15.401708 2.902161 2.176809 4.258432 3.262516 2.992592 1.106179 5.274443 4.326557 5.319691 9.619053 9.470509 10.640025 10.483261 8.094733 7.899690 11.960746 12.122613 6.955719 7.158385 12.956188 14.727383 14.473416 15.226563 15.491045 3.538688 2.443376 0.000000 6.965556 17.018478 18.072879 5.596730 18.274485 17.071090 19.595887 13.001863 4.907909 9.363742 10.524345 7.981199 11.887388 6.888966 14.345367 4.487114 15.319028 2.901456 2.176951 4.258485 3.263387 2.990576 1.106187 5.274128 4.324550 5.318490 9.454170 9.636456 10.465776 10.608682 7.880984 8.081988 12.083930 11.982154 7.183974 6.936396 13.023999 14.811060 14.349288 15.032648 15.498801 3.539840 2.440481 1.780012 0.000000 7.458835 16.211428 17.094753 4.880941 17.379308 15.988720 18.586832 12.144011 4.885366 8.676218 9.691977 7.194315 11.134828 6.322361 13.545121 4.057297 14.444581 3.496978 2.168070 4.653971 2.625124 4.090676 1.102148 5.927829 5.487721 6.283031 8.957671 8.958908 9.638358 9.615621 7.094126 7.083899 11.341407 11.376565 6.641990 6.630681 12.041550 13.993844 13.675995 14.176691 14.513300 2.403296 3.736617 1.785541 1.785524 0.000000 4.951709 18.149703 19.271290 7.468958 19.017926 18.496127 20.878747 14.316441 5.338897 10.457363 11.944579 9.560676 12.932416 8.059948 15.416943 6.101229 16.694396 3.452542 4.696010 3.956309 5.886045 2.169764 5.049947 3.422729 1.094737 2.179546 10.289622 10.351561 12.197207 12.233537 9.862620 9.897637 12.817733 12.830536 7.844960 7.794568 14.554186 15.674853 15.211613 16.611667 17.040372 6.849562 2.494890 4.838845 4.836328 6.151921 0.000000 2.888181 16.539166 17.713800 6.950854 17.301351 17.083389 19.325987 12.913399 4.596352 9.167296 10.707468 8.594081 11.466587 7.071933 13.863569 5.764604 15.230151 3.944460 5.397212 3.462449 6.152347 3.442180 6.339190 2.161105 2.193958 1.093918 8.862654 8.940221 11.070923 11.121100 9.036883 9.080513 11.253375 11.260373 6.704809 6.647844 13.266340 14.050673 13.560313 15.229148 15.661730 7.239236 4.343782 6.344150 6.342917 7.365559 2.514322 0.000000 15.223978 4.172904 2.358826 13.478436 1.003780 3.241127 2.801276 6.476000 14.785199 9.832846 8.720687 11.140833 7.427797 12.287748 5.313058 14.669513 5.042625 17.208125 17.057643 16.073172 15.822097 18.504472 18.311484 16.418391 18.755085 17.749971 10.117031 9.586006 9.174822 8.606851 11.511257 11.062828 7.125070 7.781053 12.163694 12.589956 6.432273 4.499106 5.804943 6.060697 4.777067 15.767280 19.370678 18.814251 19.070766 18.139456 19.789367 18.071622 0.000000 0.4486351 0.0267179 0.0257376 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= 283 286 286 286 287 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 113187 LenC2= 14142 LenP2D= 42174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.94D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 279 279 281 281 281 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2325.47609730381 -2325.17990909826 0.296188205546 -2325.97320510415 -0.793296005891 -2326.26199168776 -0.288786583611 -2326.26312818836 -0.001136500592 -2326.29409885724 -0.030970668889 -2326.29676478345 -0.002665926204 -2326.29710508256 -0.000340299110 -2326.29715741320 -0.000052330644 -2326.29716269701 -0.000005283808 -2326.29721672246 -0.000054025446 -2326.29721938412 -0.000002661666 -2326.29721784436 0.000001539765 -2326.29722006560 -0.000002221243 -2326.29722013184 -0.000000066238 -2326.29722013599 -0.000000004151 -2326.29722013619 -0.000000000205 -2326.29722013632 -0.000000000128 -2326.29722013622 0.000000000100 -2326.29722014 19 2.320230353629e+03 -1.052249204472e+04 3.355653329651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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. -1.92515244e+00 -3.36166762e-01 1.18172246e-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 39 40 41 42 43 44 45 46 47 48 49 17 16 16 8 8 8 8 7 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 1 1 1 1 1 1 0.032679239 0.033162602 -0.000885606 0.002225592 0.014805787 -0.091192557 -0.091347803 0.057668291 -0.046965733 0.006342224 -0.005680017 -0.000691276 -0.056267948 0.024183309 0.020110336 -0.029522230 -0.200739969 0.081508232 0.192351588 0.101172770 0.019701418 0.001554866 0.018743635 0.000089492 -0.000050880 -0.004865592 -0.000220662 0.000142549 -0.002716377 0.000718631 0.002126179 0.005265348 -0.003923484 0.001407869 0.003830167 -0.000273487 0.003894624 -0.011345316 -0.008671836 0.000066220 -0.012361375 -0.000415785 -0.013168096 -0.004285761 0.000985705 -0.014464564 0.005551995 0.001299524 -0.016589039 -0.013835761 -0.000726154 -0.005516149 -0.002169148 0.000271635 -0.008234842 0.000878538 0.000550473 0.012178632 0.004426478 -0.000681823 0.010645810 0.006895642 -0.000417797 0.000717146 -0.019059053 -0.000768864 -0.008096610 -0.010153635 0.000135048 -0.009560179 -0.029897796 -0.000520691 -0.005701069 0.014837305 0.000910659 -0.018148313 0.003908182 0.001335380 0.000440970 -0.000338909 -0.001097264 0.000138758 -0.000069150 0.001284125 0.000902028 0.002646594 0.000259045 0.000370022 0.000321449 0.003046941 -0.000622399 0.003198230 -0.000381732 -0.000644019 0.003065883 0.000975219 0.000308316 0.000909728 0.003576813 0.000178904 -0.002727868 0.002249289 0.002111717 0.003100839 -0.000490057 0.002130179 0.003100970 0.000456029 -0.000313766 -0.004201885 0.002758550 0.000592325 -0.001476801 -0.003065465 0.000060581 -0.006034958 0.001059850 0.002240160 0.004468483 0.004080185 0.002366813 0.004407943 0.000692331 0.000339312 -0.003792963 -0.000154970 -0.002847047 -0.001599627 0.000147566 -0.003209975 0.000739808 0.002422746 -0.003509992 0.000890942 -0.001897504 0.003349465 -0.000659254 -0.000249185 -0.004063433 0.000465747 0.000283111 0.000958357 0.002504626 0.000036287 0.009057906 0.012859924 0.012747311 0.200739969 0.029654073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2326.41312136644 -2326.41338732053 -0.000265954089 -2326.41299590169 0.000391418846 -2326.41333523929 -0.000339337606 -2326.41321232298 0.000122916316 -2326.41341418478 -0.000201861806 -2326.41341820223 -0.000004017447 -2326.41374803027 -0.000329828035 -2326.41374918608 -0.000001155815 -2326.41374251910 0.000006666980 -2326.41375029972 -0.000007780618 -2326.41375052386 -0.000000224146 -2326.41375066941 -0.000000145545 -2326.41375068949 -0.000000020079 -2326.41375069096 -0.000000001468 -2326.41375069130 -0.000000000346 -2326.41375069133 -0.000000000029 -2326.41375069131 0.000000000018 -2326.41375069 18 2.317800822648e+03 -1.034472484634e+04 3.268873504686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.227765 -0.221413 -0.221119 -0.205203 -0.196473 -0.183771 -0.104499 -0.087634 -0.055801 -0.045229 -0.023164 -0.019567 -0.009804 0.018752 0.033515 0.044490 0.048069 0.059619 0.074663 0.077880 0.082222 0.084856 0.099074 0.102447 0.105585 0.113914 0.120560 0.121931 0.129984 0.132939 0.136895 0.137649 0.143190 0.148460 0.151779 0.155909 0.156297 0.161803 0.164512 0.170562 0.173934 0.176699 0.188868 0.191068 0.196915 0.201152 0.205961 0.210180 0.214578 0.223285 0.227569 0.229905 0.231752 0.234890 0.242901 0.253308 0.254624 0.262984 0.271166 0.274041 0.277021 0.281608 0.286294 0.291065 0.298127 0.304231 0.308481 0.311860 0.318884 0.330008 0.331752 0.336554 0.339954 0.341660 0.345507 0.351524 0.360485 0.361040 0.364340 0.367424 0.384753 0.386660 0.390756 0.399189 0.401129 0.402044 0.408941 0.414894 0.418749 0.421566 0.442826 0.444006 0.451250 0.455136 0.462392 0.465845 0.473832 0.476430 0.484210 0.486988 0.492278 0.508016 0.512563 0.522271 0.526727 0.543128 0.544818 0.550374 0.560213 0.578716 0.588684 0.593065 0.603417 0.606062 0.615470 0.617854 0.618637 0.648414 0.661318 0.661497 0.666939 0.675104 0.698172 0.702009 0.713831 0.724091 0.733120 0.742337 0.748165 0.754951 0.774499 0.775114 0.785057 0.795671 0.821704 0.825315 0.827899 0.832586 0.853614 0.868908 0.886973 0.894485 0.897471 0.907025 0.929783 0.942675 0.953485 0.962054 0.965708 0.971060 0.979675 0.985292 0.994363 1.000710 1.010477 1.029352 1.034778 1.053237 1.057856 1.064737 1.086101 1.099272 1.108899 1.117042 1.121156 1.137408 1.144117 1.151870 1.157815 1.169758 1.175999 1.194702 1.202728 1.207250 1.216717 1.242291 1.266487 1.317781 1.341258 1.351967 1.377506 1.434462 1.447952 1.496235 1.519199 1.548969 1.799887 4.977126 5.020575 5.027769 5.104776 5.124783 5.169832 5.883568 5.918237 5.924796 7.091973 7.333853 8.848064 22.264315 22.462288 22.473329 22.511506 22.519663 22.548874 22.553408 22.591775 22.607291 22.611670 22.616317 22.651832 22.665074 22.673381 22.684197 22.741327 22.771244 31.476214 31.558061 41.332509 41.363733 41.423827 41.559631 191.282829 191.561269 217.752976 137.016895 121.098372 121.096423 29.119420 29.118718 29.118610 29.115636 22.048611 22.044693 15.955506 15.955069 15.953572 15.958654 15.956171 15.955636 15.958802 15.958984 15.953118 15.954672 15.955372 15.953050 15.954305 15.955623 15.957803 15.958161 15.956976 21.398306 18.407253 18.395791 20.478989 20.497417 20.498291 17.469574 17.475529 17.478729 17.455419 17.461840 17.477516 2.614025 2.475715 2.781346 2.890479 1.916493 1.763670 1.986757 1.844403 1.586505 1.989690 1.589372 1.663104 1.721928 2.031707 1.645932 2.123399 2.263670 1.971128 1.575691 1.608940 1.607580 1.692199 1.262782 1.619838 1.463611 1.571626 2.277718 1.212277 1.338541 1.529042 1.045641 1.420374 1.724524 2.063515 1.669858 1.122606 1.417119 0.975856 1.693069 1.391636 1.220846 1.284391 1.622098 1.743559 1.418482 1.237130 1.280639 1.288030 1.377478 1.343962 1.586701 1.555785 1.517045 1.539441 1.281940 1.475796 1.454667 1.915384 1.148543 2.206259 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22402 0.97469 1.00998 1.09087 0.92062 1.79292 1.79235 1.80219 0.22802 0.22811 0.22789 0.79872 0.79151 0.91040 0.77020 0.75310 0.97478 0.74118 1.22714 0.98019 1.00676 1.10437 0.89654 1.79344 1.80531 1.79211 0.21224 0.21035 0.21382 0.62606 0.78010 0.58601 0.49654 0.79412 0.63677 0.74119 1.22716 0.97953 1.00511 1.18977 0.57685 1.79560 1.79378 1.79793 0.20863 0.21022 0.21049 0.68652 0.64700 0.69006 0.28693 0.40840 0.57438 1.13235 0.85931 0.94739 0.90360 0.97886 1.16435 1.28374 0.17524 0.35195 0.45977 1.13269 0.85915 0.96928 0.96276 1.17962 1.01614 1.13033 0.46733 0.43020 0.41154 1.13290 0.85887 0.98511 1.01381 1.10338 1.03936 1.10377 0.42498 0.39302 0.44818 1.13291 0.85884 0.98804 1.01365 0.83711 1.21612 1.18982 0.28671 0.48659 0.48720 1.15929 0.83112 0.82950 0.73750 0.91533 0.98687 1.15389 0.08536 0.20443 0.37624 1.15964 0.83038 0.87616 0.74700 1.02849 1.03921 0.89505 0.08738 0.04458 0.31022 1.17429 0.81427 0.72220 0.62203 0.85361 0.88138 0.92185 0.05646 0.13420 0.18130 1.17429 0.81421 0.72358 0.62446 0.85571 0.87737 0.92639 0.06683 0.13415 0.19589 1.17427 0.81420 0.72375 0.62162 0.85266 0.88475 0.93257 0.05010 0.13402 0.20563 1.17434 0.81425 0.73228 0.62364 0.79876 0.88538 0.94163 0.02848 0.12687 0.24023 1.17443 0.81411 0.74776 0.62726 0.78658 0.81240 0.97766 0.03793 0.08046 0.22814 1.17434 0.81429 0.73435 0.59736 0.80965 0.87660 0.94270 -0.00254 0.11373 0.20562 1.17441 0.81404 0.78584 0.26553 0.81542 0.91656 0.79677 0.00444 0.13542 0.19105 1.17435 0.81412 0.71712 0.83030 0.80301 0.88804 0.94923 0.10922 0.18206 0.29463 1.17432 0.81381 0.74999 0.48009 0.91509 0.90488 0.79669 -0.17721 -0.15290 0.22137 1.17444 0.81393 0.76161 0.36832 0.92563 0.90629 0.73057 -0.08825 -0.22031 0.20970 1.17434 0.81379 0.76107 0.37058 0.86995 0.91856 0.80054 0.19361 -0.15686 0.21215 1.17432 0.81401 0.74830 0.56101 0.91450 0.93232 0.79047 0.07154 0.24894 0.24634 1.17435 0.81401 0.75020 0.57013 0.92167 0.93576 0.76406 0.10693 0.09937 0.25508 1.17418 0.81430 0.72210 0.73900 0.91129 0.89851 0.92782 0.20552 0.20388 0.21593 1.17448 0.81382 0.74230 0.71558 0.86133 0.84542 0.82919 -0.00966 0.00132 0.25447 1.17439 0.81413 0.75298 0.53474 0.93362 0.91542 0.76146 0.14369 -0.02236 0.24595 1.17438 0.81407 0.75386 0.53989 0.89898 0.95018 0.76554 -0.02393 0.14806 0.22990 0.51274 0.29265 0.51290 0.29171 0.51201 0.26687 0.51282 0.29694 0.51195 0.27604 0.51189 0.27709 0.51144 0.28774 0.51447 0.26623 0.51248 0.26224 0.51215 0.26038 0.50122 0.22603 0.50895 0.26164 0.51312 0.26659 0.50269 0.19933 0.49562 0.19489 0.51143 0.23053 0.51710 0.23853 0.50659 0.25508 0.50660 0.25517 0.51080 0.25066 0.51504 0.25183 0.51138 0.23200 0.47338 0.14759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S S O O O O N 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 H H H H H H -0.034203 0.096954 0.970464 -0.256561 -0.559055 -0.503372 -0.497004 -0.279504 -0.018101 -0.361590 -0.392867 -0.393577 -0.365872 -0.286722 -0.266107 0.100515 -0.762079 0.273870 0.418078 0.042286 -0.501742 -0.391551 -0.812518 -0.228256 -0.254012 -0.250934 0.194608 0.195398 0.221113 0.190244 0.212005 0.211013 0.200829 0.219301 0.225277 0.227470 0.272745 0.229410 0.220288 0.297975 0.309494 0.258035 0.244366 0.238337 0.238235 0.238534 0.233131 0.256620 0.379034 0.00000 -2.72554284e+00 -5.13836160e-01 3.84484938e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9276 -1.3060 0.0977 7.0504 -210.5090 -176.2186 -175.9430 22.4571 2.6917 2.7743 -22.9521 11.3383 11.6138 22.4571 2.6917 2.7743 -1653.7573 -88.9433 -14.4315 -184.1236 66.6333 81.1037 -62.2154 -12.8837 -7.6528 40.9657 -54023.7538 -2455.1422 -653.1611 2129.0980 1062.4071 271.8763 -14.2721 254.2761 6.2662 -8093.4389 -7715.2461 -539.6646 468.9625 17.5991 224.6482 0 -2326.4137507 3.604E-9 2.074E-5 -17.0643477,8.4297383,8.6346094,16.6963255,2.0011873,2.0626141 C01 [X(C17H23Cl1N2O4S2)] -2.7255428 -0.5138362 0.0384485 @ 0.000002592 0.000003972 -0.000003280 -0.000036615 0.000014779 -0.000093959 0.000069638 -0.000022941 0.000088086 0.000007153 0.000019093 -0.000008186 0.000010523 0.000035015 -0.000000319 -0.000042794 -0.000033665 0.000042659 0.000003120 0.000026555 -0.000036667 -0.000016521 -0.000040068 0.000037591 -0.000028867 -0.000003143 0.000002027 0.000000836 0.000008248 0.000001041 0.000001239 -0.000004313 0.000009176 -0.000011958 -0.000008591 0.000006125 -0.000014286 0.000003908 0.000002584 -0.000004794 -0.000040160 -0.000010557 0.000050488 -0.000011153 -0.000022767 0.000017891 -0.000009004 0.000026565 0.000006161 0.000083574 0.000034031 -0.000020590 -0.000001412 0.000003998 0.000012725 -0.000005903 -0.000000920 0.000032792 0.000031716 -0.000023273 -0.000011953 -0.000001239 -0.000002318 0.000014734 0.000014570 -0.000001085 0.000004426 0.000004513 0.000000099 -0.000050509 -0.000036588 0.000001741 0.000004379 -0.000005836 -0.000004133 0.000014585 0.000012474 -0.000001623 -0.000002602 -0.000005750 -0.000002190 -0.000000271 0.000002583 -0.000004005 0.000001711 0.000001530 -0.000003091 0.000001165 0.000003421 0.000000881 -0.000002407 0.000000548 0.000000419 0.000009558 0.000003281 0.000004717 -0.000001130 -0.000004160 -0.000005671 -0.000006001 0.000003923 -0.000006833 -0.000002409 0.000006520 -0.000004640 0.000008107 0.000017915 0.000006164 -0.000007290 -0.000004956 -0.000013000 0.000009715 -0.000003672 -0.000003404 0.000007169 -0.000001037 -0.000010593 -0.000002966 -0.000015253 -0.000003731 -0.000018813 -0.000016251 0.000003218 0.000000401 0.000004562 0.000001891 0.000000165 0.000003023 -0.000000315 0.000002709 0.000002126 0.000000535 0.000001392 0.000000916 0.000005938 -0.000001498 0.000002883 0.000000933 0.000002120 -0.000004588 -0.000002994 0.000005784 -0.000002285 -0.000004697 -0.000019006 -0.000029679 -0.000006169 395.77589999999975 AuxInfo=1/0/N:23,10,11,12,25,22,26,13,15,14,17,21,19,18,24,16,20,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1;2.1,3.1,4.3/rA:49ClS1S3OOO1O1NN2CCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s4s9;s2s15;;s18;s9s18;s16s19;s18;s19;s1s20;s22;s24s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s17;s17;s21;s22;s23;s23;s23;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000218776 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H23ClN2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.77589999999975 0 1 AuxInfo=1/0/N:23,10,11,12,25,22,26,13,15,14,17,21,19,18,24,16,20,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1;2.1,3.1,4.3/rA:49ClS1S3OOO1O1NN2CCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s4s9;s2s15;;s18;s9s18;s16s19;s18;s19;s1s20;s22;s24s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s17;s17;s21;s22;s23;s23;s23;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10662.inp" -scrdir="/scratch/" chk=000218776-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 000218776 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 35 32 32 16 16 16 16 14 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 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000027 0.081124 0.024279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.291308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2431.6367158385 330 752 330 110 110 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.77589999999975 AuxInfo=1/0/N:23,10,11,12,25,22,26,13,15,14,17,21,19,18,24,16,20,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1;2.1,3.1,4.3/rA:49ClS1S3OOO1O1NN2CCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s4s9;s2s15;;s18;s9s18;s16s19;s18;s19;s1s20;s22;s24s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s17;s17;s21;s22;s23;s23;s23;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.677584 0.000000 14.861854 2.484009 0.000000 5.126978 11.547071 12.521913 0.000000 14.438648 3.281998 1.862268 12.677846 0.000000 14.287271 3.336096 1.625247 11.566886 2.825230 0.000000 16.471312 3.523094 1.617885 14.070575 2.804013 2.789972 0.000000 10.125250 4.131057 5.169541 7.475462 5.572616 4.551265 6.705600 0.000000 3.027328 12.996819 14.071592 2.355619 13.985426 13.248886 15.664083 9.051237 0.000000 6.491188 7.862710 8.922936 3.817309 8.984410 8.165110 10.503735 3.869153 5.184161 0.000000 8.031365 6.585548 7.594313 4.984736 7.861835 6.785542 9.142180 2.490854 6.632001 1.544725 0.000000 6.183784 9.136834 10.126081 2.417789 10.316542 9.225636 11.676936 5.058381 4.223516 1.545926 2.567542 0.000000 8.662906 5.322312 6.427757 6.335825 6.531992 5.842040 8.007084 1.474138 7.721296 2.566519 1.540893 3.944259 0.000000 4.745547 10.392679 11.430839 1.489912 11.469967 10.584247 13.008380 6.376865 2.723357 2.545075 3.924542 1.528938 5.111547 0.000000 11.016586 2.829753 4.071202 8.811127 4.351752 3.856942 5.609238 1.467213 10.235213 5.082354 3.854959 6.398457 2.520202 7.625543 0.000000 4.359837 12.794457 13.802015 1.385875 13.873412 12.875055 15.366636 8.751473 1.336159 4.977619 6.266603 3.712815 7.539107 2.447322 10.043276 0.000000 12.409435 1.868476 3.224009 9.856191 4.123219 3.116497 4.581984 2.444710 11.450262 6.281123 4.893894 7.448515 3.810185 8.784016 1.540831 11.144845 0.000000 4.146419 15.420349 16.468648 4.169468 16.423605 15.576916 18.051264 11.432129 2.488492 7.588070 8.969836 6.453319 10.147897 5.056161 12.664308 2.784953 13.829473 0.000000 5.291791 15.194183 16.176875 3.667188 16.277832 15.191993 17.728364 11.139246 2.876297 7.408817 8.648536 6.081324 9.963457 4.887193 12.457724 2.440318 13.516347 1.453451 0.000000 2.807888 14.328797 15.418030 3.605615 15.281539 14.607399 17.015665 10.414694 1.383303 6.546531 8.008875 5.604620 9.065942 4.106418 11.573597 2.325056 12.808496 1.452230 2.485930 0.000000 5.365276 13.917394 14.873337 2.388370 15.039266 13.866464 16.411031 9.846367 2.453850 6.198513 7.358397 4.797641 8.724078 3.748471 11.195034 1.435854 12.209747 2.443790 1.392021 2.788962 0.000000 4.637341 16.758303 17.825216 5.596828 17.725562 16.954132 19.415334 12.801459 3.772267 8.942526 10.353956 7.858053 11.490011 6.431226 14.004571 4.211470 15.197426 1.428653 2.529993 2.489902 3.771755 0.000000 6.683594 16.423965 17.361883 4.914932 17.543190 16.312717 18.887726 12.354629 4.390577 8.724934 9.871321 7.317857 11.250083 6.253427 13.714788 3.840776 14.701555 2.581890 1.514376 3.889065 2.527191 3.005707 0.000000 1.816560 14.773905 15.913413 4.791531 15.631879 15.204526 17.523127 11.004233 2.436137 7.183401 8.707587 6.488209 9.589223 4.960042 12.049082 3.640567 13.364858 2.467375 3.784778 1.433049 4.221748 2.820935 5.049011 0.000000 4.105687 17.089404 18.203374 6.386406 17.978460 17.418912 19.808755 13.235603 4.244478 9.373193 10.855304 8.465981 11.859181 6.966151 14.350236 5.025939 15.617870 2.457808 3.803191 2.861677 4.900753 1.398788 4.404492 2.437394 0.000000 2.772231 16.141525 17.288694 6.052105 16.972089 16.586683 18.899950 12.396192 3.724661 8.579178 10.103060 7.862718 10.976606 6.334577 13.427212 4.801459 14.750799 2.850543 4.303377 2.476630 5.088757 2.450959 5.269536 1.395855 1.425610 0.000000 6.129289 7.889298 9.210348 4.129355 9.222949 8.625318 10.781491 4.162834 5.158652 1.109764 2.179626 2.183946 2.798715 2.767642 5.207308 5.138682 6.438592 7.594884 7.553107 6.466109 6.428522 8.897389 8.920982 6.966271 9.223156 8.346350 0.000000 6.212932 8.064748 8.931937 4.131026 8.789189 8.170867 10.540226 4.161610 5.203594 1.109672 2.182642 2.183934 2.794150 2.786065 5.241750 5.159136 6.570242 7.635017 7.574534 6.517616 6.438244 8.944114 8.934603 7.034201 9.283022 8.416024 1.776889 0.000000 8.471139 6.597657 7.803025 5.110937 8.284239 7.027259 9.281420 2.716190 6.896322 2.187358 1.107106 2.810681 2.167988 4.222542 4.084320 6.420938 4.866523 9.143697 8.729171 8.266176 7.414013 10.539012 9.883348 9.040640 11.108256 10.424256 2.537025 3.101448 0.000000 8.522451 6.827623 7.492552 5.090634 7.820078 6.478998 9.019790 2.733016 6.913114 2.178312 1.110704 2.790067 2.178370 4.217096 4.149226 6.417014 5.058834 9.158110 8.726285 8.289896 7.400126 10.560134 9.872958 9.079361 11.141885 10.466295 3.094323 2.536659 1.779315 0.000000 6.742695 9.160469 10.294317 2.636366 10.654193 9.411719 11.797174 5.182294 4.611729 2.186901 2.797522 1.107096 4.238733 2.161356 6.552062 3.943555 7.442506 6.674689 6.171961 5.952206 4.855377 8.083964 7.309005 6.919839 8.775613 8.262554 2.549095 3.101462 2.585200 3.110698 0.000000 6.786352 9.330746 10.066836 2.621195 10.296292 9.020690 11.599152 5.201150 4.633744 2.187258 2.818558 1.107264 4.248296 2.161418 6.596168 3.947629 7.578268 6.694733 6.177933 5.979361 4.850897 8.108802 7.309040 6.956928 8.809093 8.301550 3.101680 2.534051 3.164323 2.584138 1.778804 0.000000 8.423079 5.642440 6.472567 6.512491 6.287852 5.886460 8.087050 2.157713 7.708737 2.779156 2.183057 4.222117 1.118203 5.214779 2.855923 7.639477 4.300288 10.158545 10.066948 9.018143 8.878030 11.465338 11.395218 9.447646 11.759255 10.818755 3.100014 2.542366 3.092908 2.549945 4.765608 4.430195 0.000000 8.431755 5.326862 6.792591 6.551858 6.835919 6.442982 8.338092 2.098343 7.734861 2.819871 2.180664 4.254836 1.108389 5.252780 2.731457 7.672781 4.027368 10.182543 10.097125 9.039716 8.912822 11.485597 11.426758 9.462024 11.773981 10.830253 2.595965 3.150490 2.511691 3.096261 4.448549 4.800932 1.783584 0.000000 4.297361 10.614597 11.509996 2.121355 11.389929 10.660562 13.110172 6.625319 2.676437 2.832238 4.277406 2.203931 5.295064 1.106071 7.800805 2.723805 9.060698 5.046496 5.060850 3.978773 4.065271 6.354080 6.472768 4.665845 6.766285 6.036961 3.140249 2.618629 4.813442 4.475089 3.103965 2.546183 5.160687 5.497473 0.000000 4.238964 10.478742 11.722872 2.122142 11.731429 11.004770 13.298459 6.622195 2.631044 2.845538 4.272748 2.203922 5.302017 1.105739 7.777810 2.701166 8.958764 5.007193 5.035405 3.930909 4.050395 6.311195 6.452599 4.610420 6.716290 5.982073 2.613860 3.189635 4.458348 4.804845 2.535482 3.103446 5.469374 5.209018 1.786303 0.000000 10.530743 4.473704 5.066296 7.513510 5.611750 4.147349 6.572326 1.028105 9.245824 4.140110 2.671300 5.136692 2.109447 6.538723 2.104532 8.833839 2.689827 11.562610 11.171153 10.621908 9.844126 12.954398 12.321612 11.300786 13.465999 12.695470 4.662574 4.389884 2.923464 2.481385 5.276820 5.062031 2.601561 2.984289 6.767361 6.938876 0.000000 11.188279 3.008360 3.686437 9.227008 3.573491 3.496242 5.287143 2.176276 10.555361 5.473774 4.366922 6.840945 2.970307 7.998176 1.114781 10.425596 2.176675 13.001804 12.848440 11.874328 11.609594 14.321724 14.131162 12.289225 14.618317 13.655326 5.675105 5.409149 4.819364 4.524956 7.150396 6.955543 2.878396 3.305441 8.024340 8.210128 2.556231 0.000000 10.699144 2.989510 4.705495 8.885944 4.809158 4.780448 6.168099 2.094444 10.137716 5.121507 4.093112 6.518220 2.669375 7.625395 1.106852 10.052651 2.181165 12.589483 12.476885 11.441266 11.261710 13.893678 13.780438 11.823752 14.161777 13.181644 5.008377 5.316143 4.262795 4.641430 6.642314 6.889992 3.042284 2.412481 7.822374 7.621018 2.987662 1.784664 0.000000 12.453455 2.440604 4.084767 9.699274 5.154591 3.959593 5.257682 2.681764 11.364032 6.285054 4.873661 7.338489 4.000879 8.702729 2.206452 10.998394 1.105660 13.691999 13.325285 12.721732 12.009816 15.066905 14.468420 13.331515 15.533735 14.714402 6.373622 6.751424 4.597192 5.125186 7.169896 7.531078 4.726948 4.097419 9.109443 8.822062 2.975526 3.113528 2.573245 0.000000 12.867514 2.434388 2.825478 10.032806 3.975436 2.249123 4.171780 2.758255 11.746635 6.583676 5.123007 7.645429 4.207600 9.043398 2.192011 11.357012 1.110863 14.084630 13.693774 13.119605 12.359190 15.473078 14.827514 13.745842 15.955410 15.139239 6.912761 6.824384 5.145955 5.044507 7.669528 7.614497 4.610140 4.671903 9.289164 9.344288 2.572655 2.513056 3.104993 1.794046 0.000000 6.395605 13.815409 14.707850 2.579363 14.994343 13.631145 16.208294 9.741613 3.411328 6.308671 7.289564 4.806121 8.739593 4.064861 11.142653 2.184200 12.052168 3.456165 2.176966 3.879313 1.093077 4.695409 2.768654 5.312362 5.906086 6.170154 6.650985 6.643995 7.256607 7.226157 4.724625 4.704513 8.970698 9.009943 4.512724 4.511153 9.651583 11.596503 11.288466 11.808952 12.132531 0.000000 5.731625 17.597068 18.636759 6.242207 18.596375 17.715530 20.215543 13.600365 4.667871 9.767372 11.128350 8.590659 12.329914 7.228788 14.845629 4.882935 15.993788 2.187402 2.769496 3.481662 4.147366 1.094412 2.644665 3.915303 2.160538 3.440733 9.770514 9.810810 11.266111 11.281513 8.750142 8.770615 12.339914 12.361799 7.209156 7.170606 13.707125 15.185170 14.770577 15.832566 16.234052 4.903511 0.000000 6.965374 17.124346 17.960718 5.597111 18.078585 16.878364 19.495592 13.023295 4.907281 9.369623 10.542618 7.991730 11.899567 6.889697 14.376978 4.486610 15.401708 2.902161 2.176809 4.258432 3.262517 2.992592 1.106179 5.274443 4.326556 5.319692 9.619053 9.470510 10.640026 10.483261 8.094733 7.899691 11.960747 12.122613 6.955720 7.158386 12.956188 14.727383 14.473416 15.226563 15.491045 3.538688 2.443376 0.000000 6.965556 17.018478 18.072878 5.596730 18.274485 17.071090 19.595887 13.001862 4.907909 9.363742 10.524345 7.981199 11.887388 6.888966 14.345367 4.487114 15.319028 2.901455 2.176950 4.258484 3.263388 2.990576 1.106186 5.274128 4.324549 5.318489 9.454170 9.636457 10.465776 10.608682 7.880984 8.081988 12.083930 11.982153 7.183974 6.936396 13.023998 14.811060 14.349287 15.032648 15.498801 3.539840 2.440480 1.780011 0.000000 7.458836 16.211429 17.094753 4.880941 17.379309 15.988720 18.586832 12.144011 4.885366 8.676218 9.691977 7.194316 11.134829 6.322362 13.545121 4.057298 14.444581 3.496978 2.168070 4.653971 2.625125 4.090676 1.102149 5.927830 5.487721 6.283032 8.957671 8.958909 9.638359 9.615621 7.094126 7.083899 11.341407 11.376565 6.641991 6.630682 12.041550 13.993844 13.675995 14.176691 14.513300 2.403296 3.736618 1.785542 1.785524 0.000000 4.951709 18.149704 19.271290 7.468958 19.017927 18.496127 20.878747 14.316441 5.338898 10.457362 11.944580 9.560677 12.932417 8.059948 15.416943 6.101229 16.694396 3.452543 4.696010 3.956309 5.886045 2.169764 5.049948 3.422729 1.094737 2.179546 10.289622 10.351561 12.197208 12.233537 9.862621 9.897638 12.817733 12.830536 7.844961 7.794568 14.554186 15.674853 15.211613 16.611667 17.040372 6.849562 2.494890 4.838845 4.836328 6.151921 0.000000 2.888181 16.539167 17.713800 6.950855 17.301352 17.083390 19.325987 12.913399 4.596353 9.167296 10.707469 8.594082 11.466588 7.071933 13.863570 5.764604 15.230151 3.944460 5.397213 3.462449 6.152347 3.442180 6.339190 2.161105 2.193959 1.093918 8.862654 8.940222 11.070924 11.121101 9.036884 9.080513 11.253376 11.260374 6.704810 6.647845 13.266340 14.050674 13.560313 15.229148 15.661731 7.239237 4.343782 6.344150 6.342917 7.365559 2.514322 0.000000 15.223978 4.172904 2.358826 13.478436 1.003780 3.241128 2.801277 6.476000 14.785199 9.832846 8.720687 11.140833 7.427797 12.287748 5.313058 14.669513 5.042625 17.208125 17.057643 16.073172 15.822097 18.504473 18.311485 16.418391 18.755085 17.749970 10.117031 9.586006 9.174821 8.606851 11.511257 11.062828 7.125070 7.781052 12.163694 12.589956 6.432273 4.499106 5.804944 6.060697 4.777067 15.767280 19.370678 18.814251 19.070766 18.139456 19.789367 18.071623 0.000000 C17H23ClN2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.77589999999975 AuxInfo=1/0/N:23,10,11,12,25,22,26,13,15,14,17,21,19,18,24,16,20,1,8,9,4,2;5,6,7,3/E:;(2,3)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,22.1;2.1,3.1,4.3/rA:49ClS1S3OOO1O1NN2CCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;;;;s10;s10;s8s11;s4s12;s8;s4s9;s2s15;;s18;s9s18;s16s19;s18;s19;s1s20;s22;s24s25;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s17;s17;s21;s22;s23;s23;s23;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486351 0.0267179 0.0257376 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= 23005 NPrTT= 113187 LenC2= 14142 LenP2D= 42174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.94D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 279 279 279 279 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2325.54935472312 -2325.83851121245 -0.289156489323 -2325.69807785609 0.140433356355 -2323.61716478137 2.080913074726 -2323.61745357869 -0.000288797328 -2322.30093318800 1.316520390694 -2305.73744248185 16.563490706152 -2316.42711312937 -10.689670647520 -2320.39971034378 -3.972597214412 -2325.73161286700 -5.331902523221 -2322.62996136474 3.101651502264 -2326.18444775992 -3.554486395187 -2325.15880685688 1.025640903040 -2326.24647134238 -1.087664485492 -2326.37226920062 -0.125797858241 -2326.01935532432 0.352913876293 -2326.32793704625 -0.308581721922 -2326.38604238827 -0.058105342027 -2326.40892036521 -0.022877976938 -2326.41300648096 -0.004086115745 -2326.41360698059 -0.000600499638 -2326.41371648230 -0.000109501709 -2326.41373563730 -0.000019154997 -2326.41374426348 -0.000008626183 -2326.41374458982 -0.000000326337 -2326.41374481162 -0.000000221798 -2326.41374483312 -0.000000021505 -2326.41374484419 -0.000000011070 -2326.41374485227 -0.000000008076 -2326.41374485355 -0.000000001284 -2326.41374485356 -0.000000000010 -2326.41374485 31 2.317800769219e+03 -1.034472456391e+04 3.268873333999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652360 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= 510000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 2.86D+04 1.66D+02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.24D+04 1.61D+01. 147 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 5.96D+01 1.15D+00. 147 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.54D-02 2.69D-02. 101 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 8.39D-06 2.46D-04. 17 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 7.06D-10 2.72D-06. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 7.17D-14 4.83D-08. 1 vectors produced by pass 7 Test12= 2.42D-14 1.00D-09 XBig12= 1.19D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 568.440 -4.120 274.130 25.482 3.033 181.666 2150.592 -95.887 619.825 158.184 49.207 444.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7467.400S 2017-11-28T19:28:59.000+01:00 -100.69825 -88.31182 -88.12218 -18.81123 -18.80214 -18.80088 -18.79974 -14.01342 -14.00110 -10.00011 -9.96754 -9.96081 -9.94969 -9.94627 -9.94504 -9.94451 -9.93915 -9.93346 -9.92513 -9.92230 -9.92176 -9.92073 -9.91096 -9.90801 -9.90774 -9.90275 -9.17714 -7.90246 -7.72080 -7.00307 -6.98938 -6.98845 -5.92256 -5.92161 -5.91845 -5.74553 -5.74017 -5.72889 -1.00683 -0.98405 -0.92535 -0.91034 -0.87446 -0.84973 -0.80097 -0.77466 -0.74937 -0.74565 -0.73534 -0.70389 -0.68309 -0.67000 -0.66151 -0.65191 -0.62785 -0.60201 -0.58859 -0.57211 -0.55969 -0.54864 -0.53317 -0.52427 -0.49350 -0.48471 -0.47985 -0.46481 -0.46304 -0.45305 -0.44373 -0.43442 -0.42869 -0.42538 -0.42232 -0.42062 -0.41359 -0.40103 -0.39889 -0.39066 -0.38576 -0.37965 -0.37256 -0.36856 -0.36249 -0.35910 -0.35607 -0.34940 -0.34034 -0.33717 -0.33276 -0.32974 -0.32878 -0.31219 -0.31170 -0.30565 -0.29688 -0.29366 -0.29299 -0.29227 -0.28523 -0.27413 -0.27281 -0.26855 -0.26250 -0.25896 -0.25844 -0.22777 -0.22141 -0.22112 -0.20520 -0.19647 -0.18377 -0.10450 -0.08763 -0.05580 -0.04523 -0.02316 -0.01957 -0.00981 0.01875 0.03351 0.04449 0.04807 0.05962 0.07466 0.07788 0.08222 0.08485 0.09907 0.10245 0.10558 0.11391 0.12056 0.12193 0.12998 0.13294 0.13689 0.13765 0.14319 0.14846 0.15178 0.15591 0.15630 0.16180 0.16451 0.17056 0.17394 0.17670 0.18887 0.19107 0.19692 0.20115 0.20596 0.21018 0.21457 0.22328 0.22757 0.22990 0.23175 0.23489 0.24290 0.25330 0.25462 0.26299 0.27117 0.27403 0.27701 0.28161 0.28629 0.29107 0.29812 0.30423 0.30848 0.31186 0.31888 0.33001 0.33175 0.33656 0.33995 0.34166 0.34551 0.35152 0.36049 0.36104 0.36433 0.36742 0.38474 0.38666 0.39075 0.39919 0.40113 0.40204 0.40894 0.41490 0.41874 0.42157 0.44282 0.44400 0.45125 0.45513 0.46239 0.46584 0.47383 0.47643 0.48421 0.48699 0.49228 0.50802 0.51257 0.52227 0.52673 0.54313 0.54481 0.55037 0.56021 0.57871 0.58869 0.59306 0.60341 0.60606 0.61547 0.61785 0.61864 0.64841 0.66132 0.66149 0.66694 0.67511 0.69817 0.70201 0.71383 0.72409 0.73312 0.74234 0.74816 0.75496 0.77450 0.77512 0.78506 0.79567 0.82170 0.82532 0.82790 0.83259 0.85361 0.86891 0.88698 0.89448 0.89747 0.90702 0.92978 0.94267 0.95349 0.96206 0.96571 0.97106 0.97967 0.98529 0.99436 1.00070 1.01048 1.02935 1.03478 1.05324 1.05786 1.06474 1.08610 1.09927 1.10890 1.11704 1.12115 1.13741 1.14412 1.15186 1.15781 1.16976 1.17599 1.19470 1.20272 1.20725 1.21672 1.24228 1.26649 1.31778 1.34126 1.35197 1.37751 1.43446 1.44795 1.49623 1.51920 1.54897 1.79989 4.97712 5.02059 5.02776 5.10477 5.12477 5.16982 5.88356 5.91823 5.92481 7.09197 7.33385 8.84806 22.26431 22.46229 22.47333 22.51151 22.51966 22.54888 22.55341 22.59178 22.60729 22.61167 22.61632 22.65184 22.66508 22.67338 22.68419 22.74133 22.77124 31.47622 31.55806 41.33251 41.36373 41.42383 41.55963 191.28283 191.56127 217.75297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S S O O O O N 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 H H H H H H -0.034210 0.096970 0.970420 -0.256566 -0.559046 -0.503356 -0.497003 -0.279503 -0.018074 -0.361586 -0.392846 -0.393552 -0.365872 -0.286728 -0.266115 0.100509 -0.762061 0.273884 0.418068 0.042216 -0.501720 -0.391539 -0.812511 -0.228235 -0.254018 -0.250937 0.194604 0.195395 0.221108 0.190236 0.211998 0.211006 0.200827 0.219298 0.225279 0.227469 0.272741 0.229414 0.220287 0.297971 0.309491 0.258033 0.244360 0.238335 0.238235 0.238532 0.233136 0.256624 0.379033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S O O O O N N C C C C C C C C C C C C C C C C C -0.034210 0.096970 0.970420 -0.256566 -0.180013 -0.503356 -0.497003 -0.006762 -0.018074 0.028414 0.018498 0.029452 0.054253 0.166019 0.183585 0.100509 -0.154599 0.273884 0.418068 0.042216 -0.243686 -0.147179 -0.097409 -0.228235 -0.020883 0.005687 0.00000 2.71838329e+00 -5.49773433e-01 -4.74063241e-02 5.68440414e+02 -4.12020286e+00 2.74129885e+02 2.54824210e+01 3.03298279e+00 1.81666466e+02 -7.4558 -0.0018 -0.0013 0.0019 3.1990 4.1983 10.0988 12.4265 16.4813 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1490 12.2320 16.0175 21.7129 29.1869 36.8838 41.8757 56.7830 64.2700 83.9070 97.2184 107.5259 111.9112 124.2759 125.1371 140.4901 147.8906 156.5962 162.3140 175.0489 182.0639 187.6600 192.6473 213.5167 228.9987 237.0147 242.0127 271.3884 286.5433 305.1412 309.5232 328.7547 330.9456 377.6548 404.4269 405.4170 440.0138 463.2842 477.4085 492.6790 517.2986 525.0472 554.2914 560.7385 596.9275 598.4807 608.3229 685.9228 700.3012 708.6013 733.2689 748.0968 759.1250 765.0990 795.2383 808.8621 827.3879 835.0450 854.8365 883.4627 902.2756 909.4805 931.0465 951.5125 970.3843 976.7947 981.6224 1009.3024 1019.3284 1025.5095 1046.2385 1054.3155 1060.0614 1064.6910 1071.9578 1082.0253 1082.3674 1108.8072 1118.6350 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