Gaussian 09 GINC-KIMIK2023 CBGUSER 000289892 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.6879999999998 0 1 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28025.inp" -scrdir="/scratch/" chk=000289892.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 000289892 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 35 32 16 16 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 15.9949146 15.9949146 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 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 (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 1 2 2 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 3 4 7 15 6 8 9 21 12 13 14 10 11 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 17 18 39 19 40 20 41 20 42 43 1.8124 1.4481 1.4548 1.7904 1.744 1.5654 1.5438 1.5426 1.1206 1.5426 1.5395 1.543 1.5282 1.5322 1.1254 1.5305 1.1081 1.1096 1.5366 1.1065 1.1074 1.1192 1.1131 1.107 1.0945 1.095 1.0953 1.0945 1.0944 1.0953 1.095 1.0951 1.0943 1.3972 1.3968 1.3982 1.0953 1.3987 1.096 1.3996 1.0888 1.399 1.0889 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 6 6 6 8 8 9 5 5 5 12 12 13 2 2 2 10 10 11 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 7 7 8 7 7 7 9 9 28 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 15 7 15 15 8 9 21 9 21 21 12 13 14 13 14 14 10 11 22 11 22 22 10 23 24 23 24 24 11 25 26 25 26 26 7 8 27 8 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 120.8124 110.3778 107.8417 105.8981 107.9258 102.4567 111.9132 112.2531 106.8308 110.0957 107.8269 107.6784 109.3928 111.6771 109.3303 109.1686 108.0695 109.1301 113.6476 111.5823 107.6678 110.5014 105.6653 107.3662 112.1817 110.0557 109.6668 109.3889 109.5076 105.841 111.9101 109.9792 109.7207 109.9537 109.1128 105.9871 111.2775 107.1351 105.0457 110.9965 110.6912 111.495 110.4396 110.0522 110.8879 110.093 109.3277 105.9453 112.0206 111.2373 111.5486 107.0561 107.479 107.2385 111.6321 111.6765 111.1253 107.6752 107.2822 107.2156 111.5419 111.1691 111.9732 107.1881 107.6437 107.0716 119.8875 119.8732 120.2065 119.9663 120.1893 119.8361 119.9595 120.163 119.8699 119.824 120.0603 120.1126 119.8265 120.0272 120.1433 120.193 119.8901 119.9152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 3 3 4 4 4 15 15 15 3 3 4 4 7 7 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 17 17 2 2 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 22 10 11 22 10 11 22 16 17 16 17 16 17 12 13 14 12 13 14 12 13 14 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 8 27 1 8 27 1 8 27 9 28 29 9 28 29 9 28 29 1 7 27 1 7 27 1 7 27 7 28 29 7 28 29 7 28 29 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 89.1306 -36.6282 -154.2005 -43.2426 -169.0014 73.4263 -156.2381 78.0031 -39.5692 -156.583 21.3388 -24.5404 153.3815 86.9475 -95.1307 -58.7671 62.1976 -176.9282 176.8482 -62.1871 58.6871 59.0362 -179.9991 -59.1249 -179.2391 -57.1997 58.8446 -53.6601 68.3793 -175.5763 63.5545 -174.4061 -58.3618 179.599 57.0781 -59.1304 54.2133 -68.3076 175.484 -63.0935 174.3856 58.1772 65.0822 -175.1412 -55.4518 -57.3938 62.3828 -177.9279 -175.9724 -56.1958 63.4935 59.8718 -60.7326 179.5969 -179.0331 60.3625 -59.308 -61.1189 178.2767 58.6062 56.0719 175.6469 -64.6359 -62.9132 56.6618 176.379 178.4837 -61.9413 57.7759 -64.5065 176.2761 51.9087 61.8237 -57.3938 178.2389 177.6606 58.4431 -65.9242 -174.7453 63.4977 -53.3944 57.7787 -63.9783 179.1296 -56.9914 -178.7484 64.3595 -65.8203 55.853 179.7631 171.7612 -66.5655 57.3446 56.1868 177.8601 -58.2299 -56.847 64.8859 -179.1188 65.6885 -172.5787 -56.5833 -178.468 -56.7352 59.2602 179.6579 0.7099 1.7431 -177.205 -179.6897 -0.6967 -1.7745 177.2184 -0.6757 179.9635 178.276 -1.0847 0.7388 -179.893 -178.2571 1.1111 -0.3553 -179.8916 179.0051 -0.5312 0.3239 179.86 -179.0436 0.4926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 74407 LenC2= 13304 LenP2D= 41021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.06D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00242 0.00252 0.00414 0.00479 0.00499 0.00562 0.00686 0.01048 0.01748 0.01832 0.01972 0.02098 0.02103 0.02104 0.02106 0.02111 0.02120 0.02122 0.02146 0.03228 0.03745 0.03963 0.04081 0.04425 0.04491 0.04785 0.04817 0.04950 0.04987 0.05233 0.05264 0.05299 0.05364 0.05506 0.05509 0.05526 0.05560 0.05758 0.06131 0.06670 0.07342 0.07612 0.08282 0.08317 0.08422 0.08697 0.09054 0.09491 0.10441 0.11763 0.12521 0.12915 0.14312 0.14644 0.15470 0.15865 0.15980 0.15993 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16031 0.16058 0.16078 0.16860 0.17496 0.18254 0.19771 0.20258 0.20556 0.21998 0.22002 0.24310 0.24962 0.25216 0.25892 0.26831 0.27584 0.27832 0.28121 0.28347 0.28504 0.29015 0.29141 0.29246 0.30980 0.31213 0.31785 0.32122 0.32352 0.32800 0.32871 0.32964 0.33063 0.33281 0.34119 0.34183 0.34205 0.34217 0.34233 0.34249 0.34264 0.34303 0.34340 0.34492 0.34743 0.34923 0.34947 0.35002 0.41742 0.41875 0.45608 0.45763 0.46059 0.46519 0.59090 0.95295 RFO step: Lambda=-2.48949114D-06. 1 2 3 0.00225458 0.00000284 0.00000000 0.00000242 0.00000104 0.00000104 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.60689 3.09216 3.10300 3.75291 3.60031 2.98313 2.93894 2.93835 2.10008 2.94031 2.93507 2.93839 2.87576 2.87772 2.09329 2.90979 2.09833 2.08399 2.94230 2.09581 2.08718 2.08097 2.08757 2.08968 2.08815 2.09000 2.09129 2.08922 2.08981 2.09016 2.09160 2.08997 2.08792 2.65353 2.65323 2.67438 2.07007 2.67422 2.07009 2.67534 2.06950 2.67474 2.06936 2.07029 2.15110 1.92014 1.85438 1.85025 1.86201 1.79392 1.97073 1.98600 1.84798 1.91736 1.86079 1.87260 1.91170 1.96470 1.90996 1.89810 1.87723 1.90009 1.91415 1.94135 1.73984 1.99877 1.89520 1.95684 1.97337 1.91848 1.93855 1.87286 1.88551 1.87106 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-0.00079 -0.00164 -0.00103 -0.00055 -0.00140 -0.00080 0.00011 -0.00032 -0.00011 -0.00054 -0.00022 -0.00022 -0.00001 0.00000 0.00011 0.00001 0.00052 0.00042 0.00014 0.00024 0.00015 0.00025 -0.00001 -0.00007 0.00009 0.00003 -0.00012 -0.00006 -0.00022 -0.00015 3.60684 3.09158 3.10227 3.75465 3.59727 2.98290 2.93859 2.93804 2.10020 2.94048 2.93524 2.93859 2.87686 2.87818 2.09358 2.91049 2.09830 2.08404 2.94205 2.09583 2.08726 2.08129 2.08742 2.08963 2.08820 2.09020 2.09137 2.08931 2.08988 2.09039 2.09174 2.09018 2.08800 2.65407 2.65364 2.67409 2.07014 2.67395 2.07015 2.67538 2.06955 2.67480 2.06941 2.07028 2.14994 1.91900 1.85556 1.85063 1.86238 1.79469 1.97041 1.98588 1.84827 1.91715 1.86086 1.87297 1.91153 1.96519 1.90990 1.89806 1.87715 1.89991 1.91346 1.94224 1.74078 1.99934 1.89346 1.95682 1.97382 1.91883 1.93807 1.87171 1.88606 1.87131 1.96685 1.91534 1.92628 1.90178 1.88352 1.86708 1.92521 1.90233 1.79324 1.91268 1.95140 1.97539 1.89360 1.90861 1.93082 1.93486 1.91661 1.87962 1.96072 1.92214 1.94006 1.87073 1.88514 1.88194 1.95566 1.95446 1.91794 1.88757 1.87348 1.87097 1.93915 1.92271 1.96026 1.88041 1.88575 1.87248 2.06149 2.05773 2.16259 2.05291 2.10046 2.12909 2.05339 2.09657 2.13259 2.09631 2.09011 2.09670 2.09609 2.08984 2.09719 2.10468 2.08898 2.08939 1.72146 -0.50849 -2.57633 -0.63902 -2.86897 1.34637 -2.59120 1.46203 -0.60581 -2.72643 0.36104 -0.40341 2.68406 1.54005 -1.65567 -1.01518 1.09895 -3.06890 3.06760 -1.10146 1.01388 1.01468 3.12881 -1.03904 3.11553 -1.07621 0.99180 -0.93088 1.16056 -3.05462 1.09317 -3.09857 -1.03057 -3.10882 1.05169 -1.00174 0.94617 -1.17651 3.05325 -1.07022 3.09028 1.03685 1.19971 -2.99961 -0.91501 -0.95453 1.12934 -3.06925 -3.00937 -0.92551 1.15909 1.05650 -1.06813 3.13774 -3.10488 1.05367 -1.02364 -1.06453 3.09402 1.01671 0.93708 3.01956 -1.17746 -1.13807 0.94442 3.03058 3.09147 -1.10923 0.97694 -1.08992 3.09880 0.89395 1.10781 -0.98666 3.09168 -2.97450 1.21422 -0.99063 -3.10559 1.06526 -1.00214 0.99493 -1.11741 3.09838 -1.17265 2.99819 0.93080 -1.17094 0.93746 3.12860 2.99400 -1.18079 1.01035 0.98179 3.09018 -1.00186 -0.96495 1.13111 -3.07719 1.16539 -3.02173 -0.94684 -3.09633 -1.00026 1.07462 3.11234 0.01101 0.02839 -3.07294 -3.11296 -0.00883 -0.02889 3.07524 -0.00720 -3.13631 3.09342 -0.03568 0.00821 3.13792 -3.09510 0.03461 -0.01188 -3.13600 3.11718 -0.00694 0.01137 3.13548 -3.11830 0.00582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000065 0.009710 0.002254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.675042e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 3 4 7 15 6 8 9 21 12 13 14 10 11 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 17 18 39 19 40 20 41 20 42 43 1.9087 1.6363 1.642 1.986 1.9052 1.5786 1.5552 1.5549 1.1113 1.5559 1.5532 1.5549 1.5218 1.5228 1.1077 1.5398 1.1104 1.1028 1.557 1.1091 1.1045 1.1012 1.1047 1.1058 1.105 1.106 1.1067 1.1056 1.1059 1.1061 1.1068 1.106 1.1049 1.4042 1.404 1.4152 1.0954 1.4151 1.0954 1.4157 1.0951 1.4154 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 6 6 6 8 8 9 5 5 5 12 12 13 2 2 2 10 10 11 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 7 7 8 7 7 7 9 9 28 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 15 7 15 15 8 9 21 9 21 21 12 13 14 13 14 14 10 11 22 11 22 22 10 23 24 23 24 24 11 25 26 25 26 26 7 8 27 8 27 27 9 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 123.2489 110.0162 106.2483 106.0117 106.6855 102.7838 112.9145 113.7892 105.8817 109.8567 106.6153 107.2923 109.5322 112.5688 109.4326 108.753 107.5571 108.8672 109.6727 111.2313 99.6853 114.5211 108.5867 112.1186 113.0657 109.9208 111.0708 107.3069 108.0316 107.2039 112.6932 109.7231 110.4004 108.9484 107.9246 106.968 110.2859 108.9513 102.7746 109.6004 111.7844 113.2252 108.5301 109.3742 110.6101 110.864 109.79 107.676 112.3378 110.1387 111.1661 107.1777 108.0088 107.8212 112.0522 111.9806 109.897 108.146 107.3421 107.1963 111.1121 110.1642 112.319 107.7307 108.0434 107.2829 118.0873 117.8606 123.9727 117.5856 120.3889 121.9827 117.6169 120.1562 122.1905 120.1055 119.7659 120.1246 120.0885 119.7545 120.1534 120.6077 119.6802 119.7045 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 3 3 4 4 4 15 15 15 3 3 4 4 7 7 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 17 17 2 2 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 22 10 11 22 10 11 22 16 17 16 17 16 17 12 13 14 12 13 14 12 13 14 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 8 27 1 8 27 1 8 27 9 28 29 9 28 29 9 28 29 1 7 27 1 7 27 1 7 27 7 28 29 7 28 29 7 28 29 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 98.7365 -28.9792 -147.4094 -36.6299 -164.3455 77.2242 -148.4325 83.8518 -34.5785 -156.3072 20.5833 -23.1859 153.7046 88.1163 -94.9932 -58.1489 62.9724 -175.831 175.7397 -63.139 58.0577 58.1485 179.2698 -59.5336 178.4851 -61.6312 56.8433 -53.3246 66.559 -174.9665 62.6246 -177.4918 -59.0173 -178.1781 60.2334 -57.4188 54.1159 -67.4726 174.8752 -61.4051 177.0063 59.3542 68.9714 -171.6373 -52.1948 -54.4299 64.9614 -175.5962 -172.1797 -52.7884 66.6541 60.5981 -61.1286 179.849 -177.8365 60.4368 -58.5856 -60.9208 177.3526 58.3302 53.6748 172.9864 -67.4844 -65.238 54.0736 173.6028 177.0863 -63.6021 55.9271 -62.5342 177.5214 51.1435 63.3248 -56.6196 177.0025 -170.5165 69.5391 -56.8387 -177.947 60.9862 -57.4458 57.0104 -64.0564 177.5115 -67.2928 171.6404 53.2084 -66.9587 53.7981 179.3533 171.6704 -67.5727 57.9825 56.3782 177.1351 -57.3097 -55.2095 64.9347 -176.2177 66.8174 -173.0384 -54.1909 -177.3749 -57.2308 61.6168 178.3178 0.6489 1.6329 -176.0359 -178.3467 -0.4933 -1.6549 176.1986 -0.4188 -179.6978 177.2104 -2.0685 0.4621 179.776 -177.3447 1.9691 -0.6805 -179.6756 178.5959 -0.3993 0.6582 179.6531 -178.6529 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6879999999998 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.404649 0.000000 3.387339 1.448061 0.000000 3.680957 1.454760 2.524146 0.000000 3.166026 4.683371 5.078082 5.356474 0.000000 4.562072 6.184129 6.631461 6.796882 1.565421 0.000000 2.762380 1.790415 2.666087 2.597858 2.978306 4.426792 0.000000 2.694800 4.149638 4.845228 4.424701 1.543847 2.576411 2.520745 0.000000 3.757032 4.130125 4.499276 5.116288 1.542603 2.580532 2.520556 2.529749 0.000000 1.812440 2.781392 3.492718 2.985698 2.551490 3.944096 1.528244 1.530508 2.950513 0.000000 3.167899 2.751648 2.989658 3.934182 2.551395 3.949644 1.532243 2.953068 1.536564 2.514663 0.000000 4.750898 7.006936 7.429638 7.399085 2.536509 1.542618 5.321918 3.008345 3.922953 4.424008 5.087145 0.000000 5.563251 6.561422 7.267630 7.086448 2.569215 1.539475 4.777688 3.087397 3.093195 4.487007 4.499207 2.511811 0.000000 5.420177 6.998892 7.216000 7.830030 2.535811 1.542966 5.324172 3.920594 3.012474 5.086869 4.429874 2.497388 2.511494 0.000000 5.038012 1.743987 2.585706 2.592212 5.593097 6.953718 2.755742 5.218896 4.646959 4.116989 3.372752 8.010906 7.042189 7.657998 0.000000 5.917412 2.724352 3.840417 2.945015 6.281866 7.514665 3.505271 5.695422 5.413760 4.707690 4.373493 8.543331 7.344954 8.362485 1.397207 0.000000 5.762612 2.723843 2.927595 3.836413 6.105234 7.426429 3.589994 6.055740 4.917343 5.059561 3.634086 8.617477 7.573213 7.872398 1.396827 2.422217 0.000000 7.241360 4.025553 4.976883 4.323765 7.305159 8.426523 4.709002 6.845540 6.273088 5.993344 5.344317 9.565989 8.101069 9.171768 2.420439 1.398151 2.798582 0.000000 7.115585 4.025639 4.311191 4.975355 7.153586 8.347690 4.772670 7.148657 5.849252 6.274169 4.757314 9.632336 8.308665 8.726357 2.420523 2.798545 1.398722 2.426014 0.000000 7.759119 4.536085 5.163994 5.169222 7.691670 8.805784 5.233129 7.492868 6.461391 6.669490 5.501915 10.066218 8.549828 9.335462 2.792155 2.420773 2.420779 1.399601 1.399002 0.000000 2.708044 4.857758 4.954714 5.569993 1.120550 2.173012 3.369660 2.167561 2.164508 2.806212 2.797818 2.726129 3.508573 2.725886 5.972693 6.831329 6.402679 7.921726 7.554688 8.239902 0.000000 3.725958 2.386440 3.544424 2.941886 3.269777 4.478657 1.125379 2.694828 2.706398 2.128564 2.154904 5.465215 4.452403 5.471979 2.743237 3.078679 3.682072 4.161638 4.626571 4.821650 3.960371 0.000000 3.686734 4.453010 5.392599 4.620880 2.187378 2.800936 2.815084 1.108082 2.844713 2.167101 3.401973 3.345823 2.709247 4.238213 5.238280 5.461533 6.148183 6.505779 7.092900 7.246754 3.093598 2.519412 0.000000 2.829649 4.947739 5.568499 5.016090 2.183507 2.808611 3.479622 1.109592 3.492575 2.169757 3.951424 2.622459 3.449930 4.207854 6.169923 6.614997 7.062506 7.813152 8.196204 8.526469 2.483833 3.714019 1.769260 0.000000 4.573813 4.431971 5.059445 5.330173 2.184110 2.803643 2.812908 2.841983 1.106485 3.391711 2.178474 4.240281 2.715729 3.347589 4.623996 5.144622 4.939708 5.854171 5.674404 6.089606 3.089159 2.531083 2.711159 3.856602 0.000000 4.442243 4.916524 5.043543 6.035911 2.181504 2.816314 3.476453 3.491267 1.107441 3.948929 2.168362 4.213108 3.459854 2.632541 5.325867 6.193473 5.332934 6.938091 6.180661 6.928023 2.478910 3.725709 3.858055 4.334305 1.767970 0.000000 2.364432 2.940513 3.857983 2.575589 3.531739 4.773617 2.190127 2.202320 3.983446 1.119151 3.494688 5.065022 5.140315 6.046136 4.282540 4.623364 5.431586 5.958758 6.606805 6.827192 3.824481 2.511301 2.516187 2.524408 4.257629 5.022969 0.000000 2.743327 2.988188 2.708660 4.189072 2.845022 4.288626 2.180930 3.371057 2.185246 2.797758 1.113135 5.254802 5.143850 4.598209 3.906033 5.078654 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0.92793 0.11343 0.13520 0.11993 1.17438 0.81401 0.75568 0.53089 0.82766 0.84365 0.94890 0.11672 0.05918 0.19650 1.17439 0.81412 0.75714 0.51542 0.83147 0.84848 0.94089 0.13283 0.07051 0.12372 1.17438 0.81412 0.75667 0.52035 0.82977 0.85894 0.93304 0.12635 0.14542 0.05835 1.17442 0.81412 0.75998 0.52755 0.83370 0.86159 0.91554 0.19192 0.16826 -0.02486 0.50958 0.25313 0.49861 0.21165 0.51309 0.26785 0.51146 0.22974 0.51606 0.27536 0.51544 0.25646 0.50202 0.16714 0.50300 0.23420 0.51495 0.26277 0.51829 0.26232 0.51515 0.26905 0.51507 0.26181 0.51749 0.26286 0.51792 0.26444 0.51460 0.26530 0.51546 0.26437 0.51518 0.26850 0.51814 0.26102 0.50932 0.20821 0.50865 0.20288 0.51714 0.23905 0.51716 0.23814 0.51712 0.24130 0.7592 6.9858 -2.4302 7.4353 -123.1989 -150.2304 -134.1987 -14.7778 2.4708 5.4583 12.6771 -14.3544 1.6773 -14.7778 2.4708 5.4583 -86.8148 108.0285 -41.4888 -15.1139 85.7066 -25.2860 -28.3939 35.3568 -12.1336 -1.5302 -7401.4714 -2112.6884 -886.4767 -252.0680 37.8511 -119.4025 100.7067 25.3894 119.0774 -1560.3778 -1362.2311 -502.2905 22.7942 -23.3080 -71.5775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6879999999998 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.427601 0.000000 3.586816 1.636303 0.000000 3.644767 1.642036 2.884451 0.000000 3.309312 4.841732 5.332734 5.561602 0.000000 4.695714 6.378044 6.898683 7.030948 1.578606 0.000000 2.823650 1.985955 2.974240 2.905046 2.958549 4.441141 0.000000 2.814785 4.283530 5.138795 4.577907 1.555220 2.611993 2.501785 0.000000 3.893747 4.307963 4.719800 5.394354 1.554908 2.624874 2.500057 2.545435 0.000000 1.908686 2.880049 3.799987 3.102255 2.581883 3.991231 1.521786 1.539797 2.981429 0.000000 3.290132 2.907471 3.186681 4.214592 2.590367 4.011857 1.522825 2.990473 1.556998 2.560940 0.000000 4.848075 7.165224 7.686760 7.554754 2.560347 1.555946 5.330948 3.049402 3.970789 4.461832 5.147325 0.000000 5.745747 6.847281 7.625411 7.430317 2.605059 1.553170 4.864073 3.157773 3.176168 4.583044 4.615547 2.527282 0.000000 5.544839 7.189749 7.429471 8.078236 2.557947 1.554930 5.336911 3.961070 3.063070 5.137570 4.486590 2.509665 2.528259 0.000000 5.243744 1.905201 2.837574 2.850004 5.905847 7.311631 3.041092 5.458214 4.990695 4.309027 3.695625 8.333659 7.462485 8.048240 0.000000 6.034500 2.849676 4.088059 3.107161 6.573477 7.873893 3.763298 5.891272 5.771806 4.830091 4.688859 8.843073 7.796794 8.772336 1.404190 0.000000 6.007591 2.846266 3.077832 4.088204 6.441612 7.810546 3.835990 6.303484 5.281064 5.258359 3.965213 8.971657 8.001799 8.304583 1.404031 2.479198 0.000000 7.398601 4.165874 5.211532 4.495745 7.651900 8.857349 4.978321 7.073457 6.696070 6.137919 5.704747 9.931756 8.623808 9.676896 2.411445 1.415219 2.845742 0.000000 7.376812 4.163695 4.469963 5.216871 7.539618 8.801265 5.032981 7.417394 6.281234 6.477565 5.131326 10.045247 8.807810 9.258143 2.411638 2.846306 1.415136 2.459314 0.000000 7.976633 4.680390 5.362410 5.378272 8.076298 9.274357 5.502417 7.748815 6.913221 6.846235 5.884696 10.478373 9.087678 9.892141 2.775670 2.452977 2.452419 1.415731 1.415412 0.000000 2.817920 4.955755 5.148510 5.695536 1.111314 2.164986 3.317756 2.154564 2.163340 2.808121 2.812498 2.722612 3.522767 2.731939 6.253521 7.071003 6.726718 8.222000 7.930074 8.596784 0.000000 3.801317 2.431311 3.721698 3.132592 3.402786 4.679848 1.107723 2.803666 2.826796 2.148835 2.194616 5.654795 4.740235 5.670611 2.834046 3.205565 3.743909 4.309846 4.720699 4.948433 4.035360 0.000000 3.790764 4.574543 5.671083 4.786037 2.197372 2.873125 2.772508 1.110387 2.841466 2.149701 3.408138 3.443722 2.825189 4.310700 5.425471 5.629736 6.329858 6.700081 7.293438 7.449343 3.084416 2.615657 0.000000 2.918437 5.033606 5.840171 5.070417 2.206378 2.850009 3.446418 1.102801 3.513654 2.153695 3.984692 2.677608 3.503885 4.258982 6.363009 6.740588 7.278496 7.970938 8.426954 8.727047 2.493044 3.792353 1.781432 0.000000 4.698824 4.613956 5.285205 5.628158 2.193551 2.874574 2.785289 2.845779 1.109053 3.401968 2.185331 4.314461 2.835834 3.438116 4.943650 5.514466 5.264516 6.293468 6.077167 6.538514 3.087675 2.658393 2.692994 3.865473 0.000000 4.573116 5.074348 5.201574 6.303870 2.198842 2.861289 3.448071 3.509927 1.104486 3.978300 2.168559 4.265325 3.527923 2.691837 5.674095 6.569435 5.722463 7.400041 6.665577 7.435385 2.496346 3.827557 3.861901 4.366517 1.779003 0.000000 2.405251 2.982992 4.149894 2.604475 3.555435 4.823733 2.184560 2.218321 3.999358 1.101202 3.515829 5.114321 5.244838 6.094676 4.373907 4.632391 5.527455 5.979944 6.691779 6.877570 3.818238 2.487568 2.514067 2.517651 4.255784 5.035579 0.000000 2.859331 3.073372 2.828269 4.389400 2.893589 4.345886 2.157657 3.412396 2.206753 2.845229 1.104696 5.309046 5.245647 4.646997 4.186024 5.331328 4.351331 6.408041 5.625753 6.526345 2.669156 3.094300 4.094763 4.227467 3.107119 2.498270 3.827588 0.000000 4.279220 3.059348 3.227801 4.559105 3.539300 4.812750 2.174245 3.981964 2.193840 3.510247 1.105811 6.082968 5.227642 5.117025 3.285899 4.357710 3.220684 5.170014 4.263826 5.124077 3.826087 2.505419 4.214846 5.022700 2.481301 2.511235 4.344775 1.784658 0.000000 4.781015 7.054065 7.760421 7.215086 2.904364 2.224613 5.272732 2.797282 4.366061 4.218711 5.403727 1.104999 2.754214 3.496084 8.237512 8.599764 9.027877 9.715526 10.093202 10.399374 3.211736 5.496180 3.036808 2.164920 4.586560 4.889285 4.655241 5.654464 6.373988 0.000000 5.933298 8.234075 8.741831 8.643012 3.524528 2.197525 6.364977 4.103263 4.797925 5.550915 6.094515 1.105982 2.807653 2.683632 9.334940 9.821381 9.930120 10.857732 10.955124 11.377683 3.695167 6.627370 4.361128 3.726988 5.043684 4.940505 6.184879 6.270981 6.967686 1.779350 0.000000 4.400306 7.111187 7.440340 7.504038 2.750097 2.211139 5.424634 3.292636 4.206069 4.467658 5.183616 1.106663 3.504424 2.815824 8.460616 9.089291 9.069931 10.254426 10.237182 10.772806 2.448431 5.945731 3.976248 2.809559 4.792767 4.422367 5.157930 5.113172 6.181808 1.789372 1.788036 0.000000 6.071170 6.652119 7.422448 7.399423 2.886930 2.219012 4.708304 3.560591 2.871579 4.779568 4.310889 3.511607 1.105567 2.802794 7.014468 7.353247 7.423370 8.048351 8.111636 8.395216 3.876680 4.459718 3.125079 4.172836 2.242899 3.129573 5.490375 5.069954 4.708956 3.800633 3.812908 4.386831 0.000000 5.631657 6.638338 7.611070 6.999099 2.890165 2.218352 4.708654 2.853071 3.581120 4.272326 4.812771 2.796265 1.105878 3.511648 7.254489 7.420341 7.963626 8.274019 8.760437 8.894924 3.872200 4.451905 2.236046 3.098281 3.147864 4.197518 4.727514 5.516980 5.471751 2.566006 3.200343 3.799522 1.790751 0.000000 6.693506 7.950982 8.699786 8.512905 3.559115 2.192038 5.966782 4.155079 4.173044 5.629903 5.662368 2.749374 1.106065 2.748901 8.550895 8.859676 9.060071 9.641970 9.824632 10.088829 4.341972 5.837074 3.834172 4.326567 3.842190 4.350881 6.261594 6.241644 6.245998 3.045133 2.572844 3.791072 1.781755 1.780337 0.000000 5.211690 7.155114 7.175945 8.077615 2.757839 2.209680 5.447340 4.206805 3.320271 5.193596 4.503372 2.802572 3.505508 1.106826 8.181252 9.034510 8.388866 10.011239 9.437207 10.187380 2.468805 5.977807 4.798584 4.424029 3.984856 2.835182 6.197442 4.394205 5.190051 3.850717 3.073260 2.656515 3.812039 4.386044 3.785464 0.000000 6.494869 8.253561 8.529381 9.081923 3.524232 2.196945 6.367807 4.787374 4.113211 6.082439 5.574150 2.694023 2.797684 1.105966 9.088851 9.754362 9.356801 10.628108 10.267100 10.858241 3.709054 6.635008 5.037202 4.935254 4.347712 3.738289 6.979494 5.751676 6.181500 3.696637 2.393489 3.108296 3.191848 3.803146 2.559712 1.787125 0.000000 5.940745 7.080260 7.288695 8.130372 2.888620 2.223385 5.268291 4.348856 2.797108 5.383609 4.233814 3.497365 2.766947 1.104880 7.711082 8.460522 7.818055 9.245174 8.665643 9.331597 3.208531 5.513515 4.574868 4.876310 3.020455 2.167291 6.380958 4.501290 4.643985 4.385597 3.696346 3.856984 2.585746 3.812136 3.062279 1.789801 1.780444 0.000000 5.791476 2.948673 4.408490 2.641037 6.510321 7.784925 3.762399 5.593422 5.949639 4.518800 4.961954 8.600840 7.684991 8.840206 2.174390 1.095435 3.459395 2.201153 3.940507 3.457838 7.024582 3.170732 5.284862 6.321227 5.697788 6.864563 4.089728 5.601070 4.861849 8.230040 9.591278 8.858056 7.370686 7.172795 8.739371 9.121643 9.790182 8.650992 0.000000 5.737428 2.938664 2.595069 4.394305 6.270181 7.667483 3.883829 6.326764 5.084128 5.285355 3.689679 8.826031 8.041050 8.005247 2.171771 3.457810 1.095443 3.939929 2.203248 3.458689 6.399955 4.070601 6.521808 7.286542 5.262938 5.370121 5.709793 3.835666 2.918252 8.992352 9.780520 8.818204 7.488498 8.124910 9.087617 7.964059 9.080567 7.513696 4.340901 0.000000 8.145505 5.026798 6.188146 5.089523 8.345391 9.474003 5.752094 7.649198 7.473919 6.781302 6.592324 10.499491 9.108327 10.379882 3.409769 2.177389 3.940752 1.095130 3.450087 2.181708 8.984530 4.976404 7.160453 8.492951 6.978265 8.230533 6.496602 7.348916 6.119274 10.196233 11.400325 10.888530 8.549457 8.660463 10.090059 10.784215 11.286246 9.971695 2.539433 5.034708 0.000000 8.109803 5.023173 5.057935 6.188359 8.161585 9.380053 5.834941 8.204719 6.805766 7.318408 5.696639 10.687913 9.413798 9.679290 3.409712 3.941261 2.177134 3.450276 1.095060 2.181671 8.506541 5.596694 8.121199 9.238487 6.629288 7.031632 7.626328 6.110281 4.723020 10.825161 11.563063 10.858842 8.653655 9.468397 10.396223 9.824505 10.677377 9.002500 5.035227 2.542495 4.352645 0.000000 9.062681 5.775858 6.416129 6.432294 9.025593 10.155028 6.544017 8.731415 7.815483 7.892396 6.867181 11.401006 9.872514 10.732025 3.871218 3.442974 3.442667 2.177270 2.177246 1.095549 9.586175 5.935526 8.368489 9.720833 7.364630 8.285945 7.916111 7.532458 6.050509 11.327388 12.264474 11.741641 9.118235 9.687020 10.833617 11.072072 11.666224 10.111636 4.364550 4.366313 2.507842 2.508364 0.000000 0.4878461 0.1514490 0.1329807 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= 255 255 255 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 74407 LenC2= 13112 LenP2D= 40098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.07D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1629.95450533709 -1629.98565647516 -0.031151138070 -1630.49828964523 -0.512633170065 -1630.52024666422 -0.021957018993 -1630.64557487806 -0.125328213839 -1630.65074713650 -0.005172258437 -1630.65174575312 -0.000998616623 -1630.65198790600 -0.000242152878 -1630.65200421534 -0.000016309342 -1630.65205097437 -0.000046759032 -1630.65205106616 -0.000000091793 -1630.65205164031 -0.000000574149 -1630.65205184972 -0.000000209409 -1630.65205191902 -0.000000069293 -1630.65205192323 -0.000000004212 -1630.65205192324 -0.000000000010 -1630.65205192331 -0.000000000070 -1630.65205192332 -0.000000000014 -1630.65205192 18 1.626249515409e+03 -7.807714148217e+03 2.565010449723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98685810e-01 2.74841812e+00 -9.56122345e-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 17 16 8 8 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 0.004034644 -0.024976517 0.024378000 0.026137600 0.102177567 -0.040923637 -0.008007537 -0.045219521 0.184924902 -0.024192717 -0.130484367 -0.129688130 0.003800195 0.001981040 0.002546133 0.002791638 -0.001675059 0.002429696 0.051549911 0.039137795 -0.010815300 0.005047442 0.000812307 -0.004573451 0.001096969 0.002534512 0.003375998 -0.007574632 -0.000681904 -0.031172353 -0.003526016 0.003683643 0.012074671 0.000538011 -0.000111438 -0.000813943 -0.000031232 0.000687318 -0.000514860 0.000226216 0.001102556 -0.000385288 -0.038071015 0.041831971 -0.008928396 0.005764895 -0.008572469 -0.013849253 0.006005878 -0.000675998 0.016485467 -0.003281473 0.000810912 -0.006453427 -0.002970671 0.003669105 0.005451989 -0.007294576 0.008750596 -0.001928942 -0.001173139 0.003021310 -0.005320590 -0.004479988 -0.009242110 0.006869458 -0.003008095 0.000375358 0.000384209 -0.005767587 -0.000519180 0.001485028 -0.001782197 -0.000247192 -0.001496430 -0.002221352 -0.001795246 -0.000231104 0.002359361 0.006630344 0.007043372 -0.001332199 0.000829610 -0.005021254 -0.000825708 0.000151871 -0.001506365 -0.000657955 -0.003290414 -0.005858408 0.005574177 0.004650605 -0.001353632 0.000302720 -0.004440858 0.006216649 -0.004136915 0.005372672 0.000936215 -0.001119649 -0.003153673 -0.006228352 0.006241949 0.002783987 -0.000776596 0.000496191 -0.005164430 0.005985923 0.006182132 0.002773660 -0.002888467 -0.003777766 0.005230575 0.001110758 0.000994156 -0.001548974 0.000576867 0.000770553 -0.001857478 -0.000413802 -0.001289838 0.000203079 -0.003864857 -0.001041761 0.001982855 0.003285532 -0.002350621 0.002471583 -0.000554030 0.184924902 0.027195335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1630.73279213494 -1630.73311161828 -0.000319483338 -1630.73304369907 0.000067919209 -1630.73311174144 -0.000068042369 -1630.73311631583 -0.000004574392 -1630.73331803165 -0.000201715821 -1630.73331867867 -0.000000647021 -1630.73331824544 0.000000433234 -1630.73331880589 -0.000000560452 -1630.73331883257 -0.000000026673 -1630.73331884042 -0.000000007853 -1630.73331884116 -0.000000000746 -1630.73331884128 -0.000000000118 -1630.73331884129 -0.000000000005 -1630.73331884 14 1.624283305456e+03 -7.669962449248e+03 2.497773444435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.682247 -88.276094 -18.752361 -18.751721 -9.975184 -9.965489 -9.958639 -9.938447 -9.937578 -9.935137 -9.934760 -9.934209 -9.921969 -9.917072 -9.916404 -9.911595 -9.909126 -9.888928 -9.886500 -9.885760 -9.161023 -7.868319 -6.986615 -6.973293 -6.973038 -5.888407 -5.886385 -5.884986 -0.951894 -0.863947 -0.807900 -0.806357 -0.755365 -0.734695 -0.715207 -0.704917 -0.688553 -0.679781 -0.629859 -0.622213 -0.619791 -0.576786 -0.574447 -0.565879 -0.546247 -0.510652 -0.494654 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217.603925 137.017031 121.097875 29.119178 29.119324 15.958277 15.955935 15.953541 15.954818 15.954835 15.956160 15.955970 15.956299 15.961170 15.956688 15.956191 15.958708 15.957154 15.956360 15.956285 15.956312 21.398233 18.405733 20.479835 20.497068 20.497404 17.467408 17.473599 17.476161 2.575039 2.837493 1.554537 1.566522 1.560827 2.069987 1.779445 1.626591 1.549262 1.914294 2.275543 1.333426 1.332590 1.460115 1.477432 1.481953 1.761518 1.465107 1.217654 1.190249 1.335152 1.337727 1.450587 1.270985 1.351468 1.302891 1.487045 1.183741 1.114699 1.159844 1.117797 2.006905 1.350757 1.300418 1.063439 1.256198 1.337113 1.450845 1.371838 1.406176 1.178293 1.261384 1.182181 1.247277 1.232899 1.324655 1.407513 1.397987 1.409874 1.158979 2.056576 2.261081 2.209763 2.271319 2.331911 2.171197 2.011542 2.565210 1.445156 2.545080 2.672362 2.507248 2.700805 1.310877 1.165916 1.566059 1.143298 1.212140 1.127765 1.239170 1.132890 1.210810 1.113654 0.998789 1.219048 1.281127 1.248423 1.299826 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2.876698 2.810066 2.843134 2.744493 2.732447 2.703915 2.730706 2.771790 3.049060 2.787522 2.744904 3.074916 4.556208 3.094678 3.223946 3.110856 4.539393 13.883613 13.846831 13.875802 16.533871 16.514470 16.536201 29.784979 34.776715 57.407153 57.419920 57.407913 57.407525 57.408525 57.410046 57.396807 57.401857 57.392493 57.399160 57.395247 57.378283 57.392346 57.384789 57.387748 57.382908 105.855890 105.853159 495.473116 561.781458 1.624283305456D+03 PT3733.200S 2018-04-13T01:21:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O 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 0.000520 1.079000 -0.555552 -0.584024 0.006559 0.351518 -0.439278 -0.487085 -0.494416 -0.455357 -0.390426 -0.765859 -0.772369 -0.768900 -0.078769 -0.260958 -0.267570 -0.208961 -0.217400 -0.222214 0.237297 0.289738 0.219057 0.258796 0.208577 0.228103 0.330843 0.262802 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-0.06568 0.98271 0.64926 0.24999 1.09223 2.65344 0.92964 0.61810 0.32097 -0.15890 -0.16635 0.05212 -0.04660 0.51988 -1.71864 -1.29028 -0.54307 0.02312 -0.08301 0.05573 -0.02819 -0.00811 0.02237 0.01156 -0.15062 0.00199 -0.08726 0.02547 -0.13225 -0.02035 -0.02689 -0.00955 0.01289 0.00983 0.00325 0.00062 0.00095 0.00545 -0.00058 0.00273 -0.00534 -0.04511 0.00002 0.00375 -0.02781 0.00086 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22402 0.97429 1.01169 1.08289 0.93323 1.80158 1.79322 1.79247 0.22764 0.22857 0.22852 0.90569 0.79623 0.78827 0.95129 0.80606 0.75762 0.74104 1.22735 0.97825 1.00470 1.12685 0.63943 1.79830 1.79679 1.79600 0.20995 0.20940 0.20803 0.70729 0.69365 0.69971 0.54449 0.45212 0.26615 1.13287 0.85891 0.97922 1.01895 1.24288 1.21086 0.80447 0.50347 0.49246 0.28464 1.13286 0.85892 0.97769 1.01922 1.24186 1.02553 0.99199 0.50850 0.39279 0.39736 1.17436 0.81406 0.71928 0.60483 0.85879 0.86717 0.87770 -0.01495 0.01715 0.06450 1.17442 0.81401 0.72409 0.50505 0.84724 0.85002 0.85074 0.02374 -0.04955 -0.06655 1.17450 0.81385 0.72183 0.72269 0.77816 0.86211 0.91622 0.09380 0.09776 0.19269 1.17428 0.81410 0.72006 0.65812 0.86688 0.90507 0.89279 0.13066 0.17529 0.14072 1.17428 0.81415 0.71915 0.66339 0.85233 0.88544 0.91949 0.08422 0.15576 0.22138 1.17451 0.81389 0.71907 0.80183 0.88921 0.83117 0.81452 0.08091 0.11210 0.16907 1.17425 0.81416 0.71967 0.64743 0.88363 0.89879 0.89030 0.10885 0.12823 0.12604 1.17427 0.81424 0.72357 0.71605 0.88927 0.89538 0.91624 0.19203 0.18503 0.23820 1.17426 0.81426 0.72273 0.71638 0.91781 0.89775 0.88795 0.23629 0.20503 0.18349 1.17427 0.81424 0.72364 0.71606 0.91035 0.90514 0.88514 0.22576 0.21839 0.17388 1.17447 0.81389 0.74856 0.56323 0.81179 0.81639 0.93344 0.12469 0.07756 -0.03755 1.17439 0.81407 0.75528 0.54235 0.83264 0.86073 0.91812 0.11618 0.15842 0.10419 1.17440 0.81406 0.75628 0.54289 0.83290 0.83123 0.94674 0.11601 0.07114 0.18844 1.17443 0.81415 0.75804 0.52369 0.83240 0.83364 0.93316 0.12330 0.08174 0.13235 1.17443 0.81415 0.75781 0.52629 0.83154 0.84476 0.92351 0.12046 0.16110 0.05655 1.17444 0.81417 0.75922 0.53007 0.84514 0.84800 0.90290 0.18954 0.17008 -0.01531 0.51258 0.26415 0.50730 0.20460 0.51056 0.27487 0.51329 0.22311 0.51428 0.28052 0.51560 0.25188 0.50661 0.16667 0.50528 0.22681 0.51313 0.26969 0.51356 0.27125 0.51085 0.27810 0.51051 0.26906 0.51273 0.27071 0.51301 0.27211 0.51037 0.27359 0.51072 0.27255 0.51091 0.27747 0.51347 0.27030 0.50693 0.20493 0.50621 0.20249 0.51409 0.24509 0.51409 0.24455 0.51451 0.24818 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 Cl S O O 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 -0.047123 0.900511 -0.528726 -0.546716 0.017121 0.326793 -0.373609 -0.477960 -0.489592 -0.406294 -0.391373 -0.744288 -0.755950 -0.746868 -0.026469 -0.276351 -0.274089 -0.206910 -0.210586 -0.218236 0.223271 0.288094 0.214569 0.263600 0.205196 0.232521 0.326721 0.267911 0.217179 0.215190 0.211050 0.220432 0.216566 0.214876 0.216037 0.216730 0.211621 0.216231 0.288142 0.291296 0.240813 0.241358 0.237308 0.00000 4.16084151e-01 2.93826692e+00 -1.13739625e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0576 7.4683 -2.8910 8.0779 -120.5834 -152.2571 -135.0957 -14.8984 3.7979 6.5001 15.3953 -16.2784 0.8830 -14.8984 3.7979 6.5001 -83.0077 113.6019 -50.3113 -8.3493 93.5378 -31.9731 -23.6912 36.0762 -11.9688 -4.3424 -8023.1429 -2143.4786 -956.5156 -320.5971 66.9431 -141.4681 101.4023 40.2842 130.5625 -1699.3341 -1492.1728 -514.3538 32.9746 -20.5794 -81.8289 0 -1630.7333188 7.273E-9 1.357E-4 11.4460413,-12.1025561,0.6565149,-11.0765811,2.8236136,4.8327016 C01 [X(C16H23Cl1O2S1)] 0.4160842 2.9382669 -1.1373962 @ -0.000022913 -0.000036202 -0.000025753 -0.000687467 -0.000045404 -0.000094814 0.000111075 -0.000077889 -0.000318266 0.000050872 0.000222844 0.000356842 0.000043925 -0.000051663 0.000029599 -0.000196225 -0.000037998 -0.000019978 0.000022540 0.000340711 0.000424553 0.000205251 0.000209338 0.000021430 -0.000054918 -0.000071915 -0.000168232 -0.000080203 -0.000159496 -0.000041281 -0.000016894 0.000179444 0.000087244 0.000001220 -0.000089070 -0.000047461 0.000000310 0.000011072 -0.000033142 0.000027728 0.000055018 0.000069607 0.000573220 -0.000518124 0.000172571 -0.000298435 0.000208321 -0.000102944 -0.000229486 0.000224254 -0.000060736 0.000092135 -0.000066904 0.000045302 0.000080694 -0.000080124 -0.000019571 -0.000037989 0.000040125 -0.000013494 -0.000001372 -0.000044817 0.000035151 0.000110659 0.000002790 -0.000210407 -0.000085685 -0.000070146 0.000000484 0.000099284 0.000028672 0.000031640 0.000008157 0.000005158 0.000011559 0.000048794 0.000000228 0.000012796 0.000025771 -0.000100403 -0.000092167 0.000036156 -0.000007066 -0.000055205 0.000024880 -0.000021740 0.000001070 -0.000024079 -0.000026854 0.000025844 0.000016230 0.000021840 -0.000014478 -0.000006804 0.000014352 0.000008328 -0.000010221 -0.000004094 -0.000004155 0.000003639 0.000002995 0.000011331 0.000039631 0.000017020 -0.000004452 -0.000005885 -0.000016330 0.000004541 0.000025885 0.000014391 -0.000020267 -0.000000742 -0.000015279 -0.000024028 0.000042492 -0.000014986 0.000018809 0.000029886 -0.000021110 0.000000846 0.000007883 -0.000017653 -0.000011249 0.000018910 0.000007670 0.000011970 0.000012090 -0.000010977 0.000000564 291.6879999999998 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000289892 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6879999999998 0 1 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28684.inp" -scrdir="/scratch/" chk=000289892-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289892 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 35 32 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000816 0.000191 0.083988 0.026169 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.225826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.1723640662 262 596 262 84 84 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 43 43 43 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 0 291.6879999999998 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.427601 0.000000 3.586817 1.636302 0.000000 3.644767 1.642036 2.884452 0.000000 3.309313 4.841733 5.332734 5.561602 0.000000 4.695715 6.378044 6.898683 7.030948 1.578605 0.000000 2.823651 1.985956 2.974240 2.905046 2.958549 4.441141 0.000000 2.814785 4.283531 5.138795 4.577907 1.555219 2.611993 2.501785 0.000000 3.893747 4.307963 4.719799 5.394353 1.554908 2.624874 2.500056 2.545435 0.000000 1.908687 2.880049 3.799987 3.102256 2.581883 3.991231 1.521786 1.539797 2.981428 0.000000 3.290133 2.907472 3.186681 4.214592 2.590367 4.011857 1.522826 2.990473 1.556997 2.560940 0.000000 4.848075 7.165224 7.686760 7.554753 2.560346 1.555946 5.330947 3.049402 3.970789 4.461831 5.147324 0.000000 5.745748 6.847281 7.625410 7.430317 2.605059 1.553170 4.864073 3.157773 3.176168 4.583043 4.615546 2.527282 0.000000 5.544839 7.189748 7.429471 8.078236 2.557947 1.554929 5.336911 3.961070 3.063070 5.137568 4.486589 2.509665 2.528258 0.000000 5.243744 1.905201 2.837573 2.850004 5.905847 7.311631 3.041092 5.458214 4.990694 4.309027 3.695626 8.333658 7.462485 8.048240 0.000000 6.034500 2.849676 4.088059 3.107161 6.573477 7.873893 3.763298 5.891272 5.771805 4.830092 4.688859 8.843073 7.796794 8.772336 1.404190 0.000000 6.007592 2.846266 3.077832 4.088204 6.441613 7.810546 3.835990 6.303484 5.281064 5.258359 3.965214 8.971657 8.001799 8.304583 1.404031 2.479198 0.000000 7.398602 4.165874 5.211532 4.495745 7.651901 8.857349 4.978322 7.073457 6.696069 6.137920 5.704748 9.931756 8.623808 9.676896 2.411445 1.415219 2.845742 0.000000 7.376812 4.163694 4.469962 5.216871 7.539618 8.801265 5.032981 7.417394 6.281233 6.477565 5.131326 10.045246 8.807810 9.258142 2.411637 2.846306 1.415136 2.459313 0.000000 7.976633 4.680390 5.362409 5.378272 8.076298 9.274357 5.502417 7.748815 6.913221 6.846234 5.884696 10.478373 9.087678 9.892140 2.775670 2.452976 2.452419 1.415730 1.415412 0.000000 2.817920 4.955755 5.148510 5.695536 1.111315 2.164986 3.317756 2.154564 2.163341 2.808121 2.812499 2.722612 3.522767 2.731938 6.253522 7.071003 6.726719 8.222000 7.930074 8.596784 0.000000 3.801318 2.431311 3.721699 3.132592 3.402786 4.679848 1.107723 2.803666 2.826796 2.148835 2.194617 5.654795 4.740235 5.670610 2.834047 3.205565 3.743910 4.309846 4.720699 4.948433 4.035361 0.000000 3.790764 4.574543 5.671082 4.786036 2.197372 2.873125 2.772507 1.110387 2.841466 2.149700 3.408138 3.443722 2.825189 4.310699 5.425470 5.629735 6.329858 6.700081 7.293437 7.449342 3.084417 2.615656 0.000000 2.918437 5.033606 5.840171 5.070417 2.206378 2.850009 3.446418 1.102801 3.513654 2.153695 3.984692 2.677608 3.503885 4.258982 6.363009 6.740588 7.278496 7.970938 8.426953 8.727047 2.493044 3.792353 1.781432 0.000000 4.698825 4.613957 5.285206 5.628158 2.193552 2.874573 2.785289 2.845779 1.109053 3.401967 2.185332 4.314461 2.835834 3.438115 4.943650 5.514467 5.264517 6.293468 6.077167 6.538514 3.087676 2.658393 2.692994 3.865473 0.000000 4.573117 5.074348 5.201574 6.303870 2.198842 2.861289 3.448071 3.509926 1.104486 3.978299 2.168558 4.265325 3.527923 2.691837 5.674095 6.569435 5.722463 7.400040 6.665577 7.435385 2.496347 3.827556 3.861901 4.366516 1.779003 0.000000 2.405251 2.982992 4.149894 2.604474 3.555434 4.823733 2.184559 2.218321 3.999358 1.101202 3.515829 5.114321 5.244837 6.094675 4.373906 4.632391 5.527455 5.979944 6.691778 6.877569 3.818238 2.487567 2.514067 2.517651 4.255784 5.035579 0.000000 2.859332 3.073373 2.828269 4.389401 2.893589 4.345886 2.157657 3.412396 2.206753 2.845230 1.104697 5.309046 5.245647 4.646997 4.186025 5.331328 4.351332 6.408042 5.625753 6.526345 2.669157 3.094300 4.094763 4.227467 3.107120 2.498270 3.827587 0.000000 4.279220 3.059348 3.227801 4.559105 3.539300 4.812750 2.174245 3.981963 2.193839 3.510247 1.105811 6.082968 5.227642 5.117025 3.285899 4.357710 3.220684 5.170014 4.263825 5.124077 3.826088 2.505419 4.214845 5.022700 2.481301 2.511235 4.344774 1.784658 0.000000 4.781015 7.054064 7.760420 7.215085 2.904363 2.224612 5.272731 2.797282 4.366061 4.218709 5.403726 1.104998 2.754213 3.496084 8.237511 8.599764 9.027876 9.715526 10.093201 10.399373 3.211735 5.496179 3.036808 2.164919 4.586559 4.889284 4.655240 5.654463 6.373987 0.000000 5.933298 8.234075 8.741832 8.643012 3.524528 2.197526 6.364977 4.103263 4.797926 5.550915 6.094516 1.105983 2.807653 2.683632 9.334941 9.821381 9.930121 10.857732 10.955124 11.377684 3.695167 6.627370 4.361128 3.726988 5.043684 4.940506 6.184879 6.270981 6.967686 1.779350 0.000000 4.400306 7.111188 7.440340 7.504037 2.750096 2.211140 5.424634 3.292636 4.206069 4.467657 5.183616 1.106663 3.504424 2.815824 8.460616 9.089291 9.069932 10.254426 10.237181 10.772806 2.448430 5.945731 3.976249 2.809559 4.792767 4.422367 5.157929 5.113172 6.181808 1.789371 1.788037 0.000000 6.071170 6.652119 7.422448 7.399423 2.886930 2.219012 4.708303 3.560591 2.871579 4.779567 4.310889 3.511607 1.105567 2.802793 7.014468 7.353247 7.423371 8.048352 8.111635 8.395216 3.876680 4.459717 3.125080 4.172836 2.242898 3.129572 5.490375 5.069954 4.708956 3.800632 3.812908 4.386831 0.000000 5.631658 6.638339 7.611071 6.999099 2.890165 2.218352 4.708654 2.853071 3.581120 4.272326 4.812772 2.796265 1.105878 3.511648 7.254489 7.420341 7.963627 8.274019 8.760437 8.894924 3.872201 4.451905 2.236047 3.098281 3.147864 4.197518 4.727514 5.516980 5.471752 2.566006 3.200343 3.799522 1.790752 0.000000 6.693506 7.950982 8.699786 8.512905 3.559115 2.192038 5.966782 4.155079 4.173044 5.629902 5.662367 2.749374 1.106065 2.748901 8.550895 8.859676 9.060072 9.641970 9.824632 10.088828 4.341972 5.837073 3.834172 4.326567 3.842189 4.350881 6.261593 6.241644 6.245998 3.045133 2.572845 3.791072 1.781755 1.780337 0.000000 5.211690 7.155114 7.175945 8.077615 2.757838 2.209680 5.447340 4.206805 3.320272 5.193595 4.503372 2.802573 3.505508 1.106826 8.181252 9.034510 8.388867 10.011239 9.437206 10.187380 2.468805 5.977807 4.798584 4.424029 3.984856 2.835182 6.197441 4.394205 5.190051 3.850716 3.073261 2.656515 3.812038 4.386044 3.785464 0.000000 6.494869 8.253560 8.529380 9.081923 3.524231 2.196945 6.367806 4.787373 4.113211 6.082438 5.574149 2.694023 2.797683 1.105966 9.088851 9.754361 9.356801 10.628108 10.267099 10.858240 3.709053 6.635007 5.037202 4.935253 4.347711 3.738289 6.979493 5.751676 6.181499 3.696636 2.393489 3.108296 3.191847 3.803145 2.559711 1.787124 0.000000 5.940746 7.080261 7.288696 8.130372 2.888621 2.223385 5.268291 4.348857 2.797109 5.383609 4.233814 3.497366 2.766947 1.104880 7.711082 8.460522 7.818055 9.245175 8.665643 9.331597 3.208532 5.513515 4.574869 4.876310 3.020456 2.167292 6.380958 4.501290 4.643985 4.385596 3.696347 3.856984 2.585746 3.812137 3.062279 1.789801 1.780444 0.000000 5.791477 2.948673 4.408490 2.641037 6.510321 7.784925 3.762399 5.593422 5.949638 4.518800 4.961954 8.600840 7.684991 8.840205 2.174390 1.095434 3.459395 2.201153 3.940507 3.457837 7.024582 3.170732 5.284862 6.321227 5.697788 6.864562 4.089728 5.601070 4.861848 8.230040 9.591278 8.858056 7.370686 7.172795 8.739371 9.121642 9.790181 8.650992 0.000000 5.737428 2.938663 2.595069 4.394305 6.270181 7.667483 3.883829 6.326763 5.084128 5.285355 3.689679 8.826031 8.041050 8.005247 2.171771 3.457810 1.095443 3.939929 2.203248 3.458689 6.399955 4.070602 6.521807 7.286542 5.262939 5.370121 5.709792 3.835666 2.918252 8.992352 9.780521 8.818204 7.488498 8.124910 9.087617 7.964059 9.080567 7.513696 4.340901 0.000000 8.145506 5.026798 6.188145 5.089523 8.345391 9.474003 5.752094 7.649198 7.473919 6.781303 6.592324 10.499491 9.108327 10.379882 3.409769 2.177389 3.940752 1.095130 3.450086 2.181707 8.984531 4.976404 7.160453 8.492952 6.978265 8.230533 6.496603 7.348916 6.119274 10.196233 11.400326 10.888531 8.549458 8.660464 10.090059 10.784215 11.286246 9.971696 2.539433 5.034707 0.000000 8.109804 5.023173 5.057936 6.188359 8.161586 9.380053 5.834941 8.204719 6.805766 7.318408 5.696639 10.687913 9.413798 9.679290 3.409712 3.941261 2.177134 3.450276 1.095060 2.181671 8.506542 5.596694 8.121199 9.238487 6.629289 7.031633 7.626328 6.110282 4.723021 10.825161 11.563063 10.858842 8.653655 9.468397 10.396223 9.824505 10.677377 9.002501 5.035227 2.542495 4.352644 0.000000 9.062682 5.775858 6.416129 6.432294 9.025593 10.155028 6.544017 8.731415 7.815483 7.892396 6.867182 11.401006 9.872514 10.732025 3.871218 3.442974 3.442668 2.177270 2.177246 1.095549 9.586176 5.935526 8.368489 9.720833 7.364631 8.285945 7.916111 7.532459 6.050509 11.327387 12.264475 11.741641 9.118235 9.687021 10.833617 11.072072 11.666223 10.111636 4.364550 4.366313 2.507841 2.508363 0.000000 C16H23ClO2S 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 0 291.6879999999998 AuxInfo=1/0/N:12,13,14,20,18,19,16,17,9,11,8,5,15,10,7,6,1,3,4,2/E:(1,2,3)(5,6)(7,8)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,18.1,19.1/rA:43ClSO1O1CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s15;s15;s16;s17;s18s19;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4878461 0.1514490 0.1329807 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= 15225 NPrTT= 74407 LenC2= 13112 LenP2D= 40098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.07D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1630.00038488400 -1629.60894215490 0.391442729101 -1630.28368187074 -0.674739715846 -1630.19379469831 0.089887172429 -1630.59550187085 -0.401707172543 -1630.67555363060 -0.080051759748 -1630.72710638260 -0.051552751996 -1630.73230494014 -0.005198557539 -1630.73293545556 -0.000630515427 -1630.73307377597 -0.000138320408 -1630.73308598569 -0.000012209714 -1630.73308844739 -0.000002461705 -1630.73318933678 -0.000100889391 -1630.73318961568 -0.000000278897 -1630.73318915971 0.000000455969 -1630.73318984677 -0.000000687061 -1630.73318992559 -0.000000078814 -1630.73318993509 -0.000000009505 -1630.73318993538 -0.000000000284 -1630.73318993552 -0.000000000141 -1630.73318993551 0.000000000007 -1630.73318994 21 1.624283944357e+03 -7.669963175101e+03 2.497773676743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630098. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.71D+02 7.14D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.22D+02 3.84D+00. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.34D-01 1.26D-01. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.56D-04 1.68D-03. 77 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.00D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.51D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.41D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.885 -25.730 191.189 -3.808 -0.502 188.008 353.505 -51.485 366.782 -10.692 3.364 441.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4240.400S 2018-04-13T01:39:21.000+02:00 -100.68224 -88.27609 -18.75236 -18.75173 -9.97517 -9.96548 -9.95863 -9.93845 -9.93757 -9.93514 -9.93476 -9.93421 -9.92195 -9.91708 -9.91641 -9.91159 -9.90912 -9.88892 -9.88649 -9.88575 -9.16101 -7.86832 -6.98661 -6.97329 -6.97303 -5.88841 -5.88639 -5.88499 -0.95189 -0.86395 -0.80790 -0.80635 -0.75536 -0.73469 -0.71520 -0.70491 -0.68855 -0.67978 -0.62986 -0.62221 -0.61979 -0.57678 -0.57445 -0.56588 -0.54625 -0.51066 -0.49466 -0.48744 -0.45969 -0.44529 -0.43289 -0.42344 -0.41864 -0.41100 -0.40940 -0.40361 -0.40129 -0.39798 -0.38943 -0.38228 -0.37016 -0.36721 -0.35604 -0.34690 -0.34319 -0.34037 -0.33277 -0.33134 -0.33045 -0.32489 -0.31771 -0.30528 -0.30228 -0.28166 -0.27614 -0.27204 -0.25957 -0.25480 -0.25328 -0.24660 -0.23712 -0.22829 -0.22729 -0.21934 -0.07874 -0.07217 -0.06592 -0.03054 -0.01081 -0.00421 0.01622 0.06670 0.06979 0.07743 0.08275 0.09308 0.09599 0.10084 0.10465 0.10559 0.11245 0.11450 0.11843 0.12275 0.12604 0.13319 0.13735 0.14417 0.14700 0.15122 0.15975 0.16298 0.16879 0.17362 0.17858 0.18512 0.18927 0.19143 0.19668 0.20179 0.20645 0.21021 0.21842 0.22084 0.23155 0.23695 0.24911 0.25241 0.26225 0.26856 0.28020 0.28685 0.29383 0.29850 0.30797 0.31011 0.31309 0.31493 0.32086 0.32676 0.33256 0.33997 0.34203 0.35034 0.35453 0.36241 0.37069 0.37349 0.38127 0.38726 0.39096 0.39671 0.40366 0.40474 0.41005 0.41254 0.42472 0.43083 0.43740 0.45386 0.45629 0.46633 0.47259 0.48694 0.50508 0.51097 0.51738 0.53431 0.55129 0.56498 0.56901 0.57681 0.58841 0.59524 0.60071 0.61926 0.63135 0.63943 0.65388 0.66945 0.69448 0.70424 0.71171 0.74117 0.74793 0.77327 0.80056 0.80277 0.80922 0.83662 0.84423 0.86192 0.86548 0.87499 0.89407 0.91610 0.92290 0.92926 0.94735 0.95407 0.97352 0.97482 0.99052 1.01353 1.02795 1.03499 1.04581 1.05923 1.07349 1.08282 1.09148 1.10000 1.11040 1.11789 1.12847 1.13869 1.15062 1.16136 1.20444 1.21105 1.22730 1.23640 1.24331 1.26203 1.29384 1.31081 1.31265 1.32359 1.36641 1.41933 1.46209 1.47981 1.49803 1.54953 5.09345 5.17392 5.20156 5.93257 5.94753 5.95379 7.46657 8.72674 22.26299 22.43129 22.50626 22.52829 22.53382 22.58526 22.61137 22.62225 22.64269 22.64546 22.64851 22.65289 22.67577 22.69931 22.70608 22.74869 41.44238 41.45583 191.71989 217.60394 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 Cl S O O 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 -0.047190 0.900345 -0.528746 -0.546676 0.017540 0.327205 -0.373343 -0.478486 -0.489775 -0.406189 -0.391607 -0.744431 -0.755904 -0.746892 -0.026367 -0.276332 -0.274165 -0.206944 -0.210564 -0.218218 0.223267 0.288099 0.214684 0.263655 0.205210 0.232522 0.326720 0.267950 0.217214 0.215163 0.210974 0.220437 0.216546 0.214828 0.215979 0.216708 0.211611 0.216242 0.288154 0.291316 0.240824 0.241336 0.237300 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 Cl S O O C C C C C C C C C C C C C C C C -0.047190 0.900345 -0.528746 -0.546676 0.240807 0.327205 -0.085245 -0.000148 -0.052043 -0.079469 0.093557 -0.097857 -0.108551 -0.102331 -0.026367 0.011822 0.017152 0.033879 0.030772 0.019082 0.00000 -4.75953712e-01 -3.08254527e+00 -6.10240015e-01 2.50884501e+02 -2.57298362e+01 1.91188759e+02 -3.80766318e+00 -5.02475633e-01 1.88008103e+02 -13.5908 -8.9414 0.0023 0.0027 0.0030 7.8615 17.7739 27.4951 33.3694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6449 27.4019 32.8408 40.5043 60.6646 94.9807 107.8437 133.7969 158.0932 162.1570 175.6451 188.8494 213.9645 224.9991 243.2012 246.1087 246.4193 265.4283 284.1933 323.3597 329.0157 341.6451 360.1619 378.4570 387.8326 405.8063 427.0709 434.2402 461.6246 490.3948 501.3728 516.5692 531.0410 603.7007 654.0429 659.7865 660.9689 693.6849 759.7613 760.7353 792.5778 803.8432 856.8912 860.7870 878.6716 915.4594 917.7835 924.9361 928.5986 936.1836 940.1955 950.6947 978.6598 982.6058 985.4895 999.1305 1004.8792 1008.6760 1022.1069 1032.1873 1049.1019 1065.0826 1074.6617 1087.2455 1106.9775 1155.5898 1165.7629 1172.8969 1175.3561 1189.7490 1212.5654 1213.0744 1232.8898 1240.7586 1256.8883 1286.4562 1293.2895 1300.1371 1312.2927 1322.4433 1333.7732 1343.2730 1360.3016 1378.5074 1380.0599 1382.7489 1405.2735 1434.9847 1447.2525 1452.1402 1461.1397 1464.5171 1465.7620 1469.3929 1471.8158 1487.9397 1489.9494 1499.5977 1577.7107 1603.5330 2960.3717 2969.0927 2971.0692 2971.3597 2977.6526 2981.8550 3007.7693 3015.7816 3052.8786 3061.4514 3062.3484 3066.1006 3070.1648 3070.7022 3074.5116 3075.0223 3075.7891 3085.8113 3134.5107 3142.7976 3150.9757 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