Gaussian 09 GINC-KIMIK2035 CBGUSER 000250566 EM64L-G09RevD.01 10-Feb-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 284.24839999999983 0 1 AuxInfo=1/0/N:14,10,21,19,20,16,15,17,18,12,11,7,6,13,9,8,5,4,2,3,1/E:(4,5)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:39SO1O1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s17;s18;s19s20;s6;s6;s7;s7;s10;s10;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27035.inp" -scrdir="/scratch/" chk=000250566.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 000250566 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 3 4 13 6 8 7 9 10 7 22 23 24 25 9 11 12 14 26 27 15 28 16 29 17 18 30 31 32 16 33 34 19 35 20 36 21 37 21 38 39 1.4506 1.4538 1.7453 1.7263 1.4901 1.4473 1.4999 1.4306 1.4994 1.5379 1.115 1.1155 1.1133 1.1167 1.4253 1.4008 1.4109 1.5266 1.1136 1.1122 1.3959 1.0905 1.3937 1.0889 1.399 1.3986 1.1058 1.0965 1.0934 1.3985 1.0869 1.0895 1.3978 1.0966 1.3981 1.0955 1.3994 1.0891 1.3994 1.0891 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 9 4 4 4 7 7 22 5 5 5 6 6 24 4 4 9 5 5 8 5 5 5 14 14 26 8 8 15 9 9 16 1 1 17 10 10 10 30 30 31 11 11 16 12 12 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 3 4 13 4 13 13 6 8 8 9 10 10 7 22 23 22 23 23 6 24 25 24 25 25 9 11 11 8 12 12 14 26 27 26 27 27 15 28 28 16 29 29 17 18 18 30 31 32 31 32 32 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 118.1754 104.9715 110.2715 108.7523 109.7143 103.8961 113.3533 115.4757 110.5784 116.533 111.2777 114.9139 110.8828 109.5599 107.9858 111.0392 110.6859 106.5468 111.5166 106.5002 111.6661 109.9377 110.0811 106.9697 120.8945 118.4401 120.5977 122.1953 119.3639 118.1986 113.9446 107.4796 107.8017 110.5444 110.6239 106.0842 120.0318 119.7923 120.1758 120.5386 119.6923 119.7638 119.875 119.8087 120.3098 112.1655 111.7747 111.7943 105.4884 107.4018 107.8759 119.8517 119.949 120.1974 120.7358 119.4917 119.7715 119.8571 120.1266 120.0157 119.8477 120.2462 119.9046 119.858 119.983 120.1589 119.8647 119.994 120.1409 120.2606 119.8746 119.8647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 8 8 8 1 1 6 6 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 4 4 4 22 22 22 23 23 23 4 4 11 11 4 4 9 9 5 5 8 8 5 5 5 26 26 26 27 27 27 8 8 28 28 9 9 29 29 1 1 18 18 1 1 17 17 11 11 33 33 13 13 35 35 13 13 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 6 8 6 8 17 18 17 18 17 18 7 22 23 7 22 23 9 11 9 11 6 24 25 6 24 25 8 12 8 12 14 26 27 14 26 27 5 24 25 5 24 25 5 24 25 5 12 5 12 15 28 15 28 16 29 16 29 30 31 32 30 31 32 30 31 32 16 33 16 33 15 34 15 34 19 35 19 35 20 36 20 36 12 34 12 34 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 49.5272 178.5631 -77.8421 51.1938 165.3517 -65.6123 -147.222 31.8472 -15.3831 163.686 100.749 -80.1819 75.4986 -47.4122 -163.0775 -55.9959 -178.9067 65.428 -99.3733 83.5993 31.0104 -146.017 -30.0963 -150.0347 93.528 -164.5022 75.5594 -40.8779 4.8726 179.1143 137.6492 -48.1092 77.6321 -159.5201 -45.5548 -57.5594 65.2884 179.2538 56.5149 174.4045 -68.0032 178.5661 -63.5444 54.048 -63.3081 54.5814 172.1738 -5.0974 -179.4033 171.8659 -2.44 179.4889 -0.4319 2.4524 -177.4684 -173.3793 5.7817 1.0923 -179.7467 -41.5161 76.7289 -162.2261 -162.6738 -44.4288 76.6162 80.1215 -161.6334 -40.5884 -1.0723 179.4278 178.8482 -0.6517 0.2466 179.8674 -178.9139 0.7069 179.5621 -0.1613 0.4976 -179.2257 -179.607 -0.0583 -0.542 179.0067 -0.2773 -179.897 179.2214 -0.3984 -0.1564 179.9597 179.5672 -0.3166 0.245 -179.9997 -179.3052 0.45 -0.1386 -179.9913 179.745 -0.1077 0.0942 179.947 -179.6607 0.1921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12623 LenP2D= 40317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.91D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00349 0.00415 0.00445 0.00590 0.00642 0.00779 0.01402 0.01656 0.01834 0.01892 0.01980 0.02090 0.02101 0.02105 0.02108 0.02109 0.02111 0.02112 0.02114 0.02125 0.02144 0.02150 0.02190 0.02197 0.02279 0.03772 0.04102 0.04281 0.04706 0.05352 0.05402 0.05550 0.05666 0.05979 0.07343 0.08621 0.08950 0.09487 0.09555 0.09886 0.11655 0.13039 0.13159 0.13963 0.15566 0.15824 0.15870 0.15981 0.16000 0.16000 0.16002 0.16006 0.16013 0.16017 0.16031 0.16103 0.16317 0.16826 0.20176 0.20674 0.21969 0.22014 0.22045 0.22487 0.22783 0.23401 0.24141 0.24312 0.25343 0.25946 0.27518 0.28207 0.29822 0.31204 0.31940 0.32020 0.32085 0.32222 0.32289 0.32593 0.32836 0.33115 0.33453 0.34063 0.34170 0.34184 0.34502 0.34717 0.34778 0.34888 0.34921 0.34946 0.35161 0.35303 0.38284 0.39385 0.40971 0.41645 0.41915 0.42766 0.44808 0.45407 0.45744 0.45795 0.45899 0.45904 0.46327 0.49270 0.58798 0.92984 RFO step: Lambda=-1.73723362D-08. 1 2 0.00080547 0.00000032 0.00000014 0.00000009 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 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 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 3.13546 3.12042 4.42106 3.57423 2.80645 2.62098 2.80150 2.61802 2.79003 2.91112 2.09252 2.09658 2.08777 2.09657 2.76454 2.70926 2.70385 2.92465 2.08778 2.08989 2.63706 2.07039 2.64819 2.06621 2.65604 2.65485 2.08633 2.08571 2.08857 2.69706 2.06777 2.07105 2.67327 2.06972 2.67292 2.06857 2.67436 2.06979 2.67492 2.06974 2.07039 2.09518 1.83644 1.85364 1.93823 1.84989 1.88015 1.71079 1.88886 2.01207 2.05705 2.05499 2.13928 1.98871 1.88743 1.85589 1.90058 1.94114 1.88680 1.91932 1.89462 1.93293 1.92219 1.90999 1.88448 2.15662 2.04695 2.07737 2.08109 2.14073 2.06091 1.98277 1.90400 1.87188 1.92875 1.91198 1.85964 2.12214 2.03970 2.12090 2.10979 2.09792 2.07480 2.05632 2.06861 2.15825 1.93691 1.94213 1.92284 1.88225 1.88623 1.89174 2.07865 2.10541 2.09908 2.11619 2.07803 2.08890 2.05531 2.09558 2.13180 2.05532 2.09963 2.12788 2.09729 2.08824 2.09763 2.09756 2.08839 2.09722 2.10261 2.09064 2.08989 0.44829 2.54324 -1.84428 0.25067 2.42037 -1.76786 -2.64873 0.48953 -0.40193 2.73633 1.67397 -1.47096 1.41372 -0.70203 -2.72487 -0.58593 -2.70168 1.55866 -1.81434 1.40003 0.08006 -2.98875 -0.74146 -2.84541 1.37177 2.66152 0.55757 -1.50843 0.26496 -2.90973 3.13171 -0.04298 1.42790 -2.69511 -0.68746 -1.43915 0.72102 2.72868 0.90389 2.99114 -1.22305 3.01231 -1.18363 0.88537 -1.19342 0.89382 2.96282 0.09964 -3.01037 -3.11592 0.05725 3.03896 -0.07098 -0.03329 3.13996 3.12913 0.02752 -0.04520 3.13638 -1.04076 1.05536 -3.12916 3.09577 -1.09129 1.00737 1.05199 -3.13508 -1.03641 -0.00456 -3.13533 3.10392 -0.02685 0.00784 -3.12132 3.10996 -0.01919 3.14147 0.03298 0.00339 -3.10509 3.14136 -0.02855 -0.00377 3.10951 0.01800 -3.13611 -3.13438 -0.00529 0.00263 -3.13256 3.11038 -0.02481 -0.00187 3.13445 -3.11466 0.02166 -0.00813 -3.14044 3.12703 -0.00528 0.00774 3.14005 -3.12855 0.00376 -0.00005 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00008 0.00008 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00006 -0.00005 -0.00010 -0.00001 -0.00003 0.00004 0.00001 -0.00006 -0.00007 -0.00004 -0.00005 0.00003 0.00001 0.00008 0.00006 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00005 0.00096 0.00014 0.00004 -0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00005 0.00001 -0.00020 -0.00005 0.00048 -0.00023 -0.00029 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00007 -0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00014 0.00034 0.00016 0.00023 0.00005 0.00066 0.00061 0.00051 0.00047 0.00050 0.00045 -0.00022 -0.00026 -0.00021 0.00024 0.00020 0.00024 0.00029 0.00020 -0.00015 -0.00024 0.00004 0.00006 0.00007 0.00021 0.00023 0.00024 0.00006 0.00022 -0.00012 0.00005 -0.00023 -0.00018 -0.00021 -0.00006 -0.00001 -0.00004 -0.00019 -0.00020 -0.00023 -0.00014 -0.00015 -0.00018 -0.00015 -0.00015 -0.00018 -0.00001 -0.00017 0.00008 -0.00008 0.00006 0.00004 -0.00003 -0.00005 -0.00006 -0.00001 0.00011 0.00016 -0.00034 -0.00033 -0.00037 -0.00040 -0.00040 -0.00044 -0.00039 -0.00038 -0.00042 0.00012 0.00009 0.00014 0.00011 -0.00003 0.00001 -0.00007 -0.00004 -0.00009 -0.00017 -0.00005 -0.00013 0.00008 0.00008 0.00004 0.00004 -0.00009 -0.00012 -0.00006 -0.00009 0.00002 -0.00001 0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 3.13540 3.12036 4.42203 3.57437 2.80648 2.62095 2.80154 2.61801 2.79007 2.91109 2.09252 2.09658 2.08777 2.09657 2.76454 2.70927 2.70386 2.92464 2.08778 2.08988 2.63706 2.07039 2.64820 2.06621 2.65604 2.65485 2.08632 2.08572 2.08858 2.69708 2.06777 2.07105 2.67327 2.06972 2.67294 2.06857 2.67438 2.06979 2.67492 2.06975 2.07039 2.09509 1.83639 1.85365 1.93804 1.84984 1.88063 1.71057 1.88857 2.01209 2.05705 2.05496 2.13926 1.98876 1.88745 1.85581 1.90058 1.94116 1.88678 1.91936 1.89462 1.93294 1.92215 1.90999 1.88447 2.15666 2.04691 2.07738 2.08108 2.14076 2.06090 1.98279 1.90403 1.87183 1.92876 1.91198 1.85962 2.12214 2.03966 2.12094 2.10979 2.09795 2.07478 2.05633 2.06859 2.15826 1.93696 1.94210 1.92284 1.88225 1.88623 1.89172 2.07863 2.10542 2.09909 2.11621 2.07801 2.08890 2.05530 2.09556 2.13183 2.05532 2.09967 2.12784 2.09730 2.08824 2.09763 2.09755 2.08839 2.09723 2.10261 2.09064 2.08990 0.44833 2.54311 -1.84394 0.25084 2.42061 -1.76781 -2.64807 0.49015 -0.40142 2.73680 1.67446 -1.47050 1.41350 -0.70229 -2.72508 -0.58570 -2.70148 1.55890 -1.81404 1.40023 0.07992 -2.98900 -0.74142 -2.84535 1.37184 2.66173 0.55779 -1.50820 0.26502 -2.90950 3.13158 -0.04293 1.42767 -2.69529 -0.68767 -1.43921 0.72102 2.72864 0.90370 2.99094 -1.22327 3.01217 -1.18378 0.88520 -1.19357 0.89367 2.96264 0.09963 -3.01054 -3.11584 0.05717 3.03902 -0.07094 -0.03332 3.13990 3.12907 0.02751 -0.04509 3.13654 -1.04110 1.05502 -3.12953 3.09537 -1.09169 1.00694 1.05160 -3.13546 -1.03683 -0.00444 -3.13524 3.10405 -0.02675 0.00781 -3.12131 3.10989 -0.01923 3.14138 0.03281 0.00335 -3.10522 3.14144 -0.02846 -0.00373 3.10955 0.01791 -3.13623 -3.13443 -0.00539 0.00264 -3.13258 3.11048 -0.02474 -0.00187 3.13445 -3.11466 0.02166 -0.00811 -3.14042 3.12708 -0.00523 0.00771 3.14003 -3.12858 0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.003201 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.359149e-08 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 3 4 13 6 8 7 9 10 7 22 23 24 25 9 11 12 14 26 27 15 28 16 29 17 18 30 31 32 16 33 34 19 35 20 36 21 37 21 38 39 1.6592 1.6513 2.3395 1.8914 1.4851 1.387 1.4825 1.3854 1.4764 1.5405 1.1073 1.1095 1.1048 1.1095 1.4629 1.4337 1.4308 1.5477 1.1048 1.1059 1.3955 1.0956 1.4014 1.0934 1.4055 1.4049 1.104 1.1037 1.1052 1.4272 1.0942 1.096 1.4146 1.0953 1.4145 1.0946 1.4152 1.0953 1.4155 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 9 4 4 4 7 7 22 5 5 5 6 6 24 4 4 9 5 5 8 5 5 5 14 14 26 8 8 15 9 9 16 1 1 17 10 10 10 30 30 31 11 11 16 12 12 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 3 4 13 4 13 13 6 8 8 9 10 10 7 22 23 22 23 23 6 24 25 24 25 25 9 11 11 8 12 12 14 26 27 26 27 27 15 28 28 16 29 29 17 18 18 30 31 32 31 32 32 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 120.0451 105.22 106.2057 111.0525 105.9911 107.7245 98.0213 108.2235 115.2832 117.8602 117.7424 122.5715 113.9449 108.1417 106.3345 108.8955 111.2193 108.1054 109.969 108.5538 110.749 110.1333 109.4343 107.9726 123.5655 117.2817 119.0243 119.2375 122.655 118.0814 113.6041 109.0912 107.2506 110.5094 109.5482 106.5497 121.5894 116.8663 121.5187 120.8819 120.2021 118.8772 117.8183 118.5228 123.6587 110.9767 111.276 110.1709 107.8449 108.0729 108.3885 119.0976 120.6312 120.2683 121.2489 119.0621 119.6852 117.7605 120.0678 122.1433 117.7611 120.2999 121.9183 120.166 119.6475 120.1855 120.1811 119.6561 120.162 120.4707 119.7851 119.7421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 4 4 1 1 1 8 8 8 1 1 6 6 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 4 4 4 22 22 22 23 23 23 4 4 11 11 4 4 9 9 5 5 8 8 5 5 5 26 26 26 27 27 27 8 8 28 28 9 9 29 29 1 1 18 18 1 1 17 17 11 11 33 33 13 13 35 35 13 13 36 36 17 17 37 37 18 18 38 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 6 8 6 8 17 18 17 18 17 18 7 22 23 7 22 23 9 11 9 11 6 24 25 6 24 25 8 12 8 12 14 26 27 14 26 27 5 24 25 5 24 25 5 24 25 5 12 5 12 15 28 15 28 16 29 16 29 30 31 32 30 31 32 30 31 32 16 33 16 33 15 34 15 34 19 35 19 35 20 36 20 36 12 34 12 34 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 25.6852 145.7172 -105.6694 14.3626 138.6772 -101.2908 -151.7609 28.0482 -23.0291 156.7801 95.9114 -84.2795 81.0003 -40.2232 -156.1235 -33.5715 -154.7951 89.3047 -103.9538 80.2159 4.5873 -171.243 -42.4823 -163.0302 78.5968 152.4941 31.9461 -86.4269 15.1811 -166.7151 179.4335 -2.4627 81.8125 -154.4186 -39.3883 -82.4574 41.3115 156.3418 51.7892 171.3794 -70.0754 172.5928 -67.817 50.7281 -68.3781 51.2121 169.7572 5.7089 -172.4816 -178.5293 3.2802 174.1198 -4.0669 -1.9071 179.9062 179.2858 1.5768 -2.5896 179.7013 -59.6313 60.4675 -179.2877 177.3747 -62.5266 57.7183 60.2746 -179.6266 -59.3817 -0.2611 -179.6411 177.8413 -1.5387 0.4489 -178.8386 178.1878 -1.0997 179.9929 1.8897 0.1944 -177.9088 179.9868 -1.6356 -0.216 178.1616 1.0312 -179.6856 -179.5865 -0.3033 0.1505 -179.4827 178.2118 -1.4214 -0.1071 179.5909 -178.4569 1.2412 -0.4658 -179.9337 179.1655 -0.3025 0.4435 179.9117 -179.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:14,10,21,19,20,16,15,17,18,12,11,7,6,13,9,8,5,4,2,3,1/E:(4,5)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:39SO1O1NNCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s17;s18;s19s20;s6;s6;s7;s7;s10;s10;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450649 0.000000 1.453774 2.491863 0.000000 1.745344 2.541411 2.605969 0.000000 3.945763 4.787321 3.620176 2.932815 0.000000 2.707080 2.948694 3.291201 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7.453546 5.724280 7.045818 9.238664 5.116162 7.692689 2.414305 9.509074 5.977274 7.233627 1.414635 2.844268 0.000000 4.158210 4.506484 5.213644 5.280853 8.055891 6.133169 7.293319 6.155367 7.540502 9.500000 5.968131 8.518069 2.413615 9.990820 7.157338 8.351018 2.843895 1.414451 2.457266 0.000000 4.671898 5.381412 5.362512 5.826675 8.531192 6.897734 7.957375 6.433238 7.827038 9.962427 5.956228 8.615456 2.780520 10.357533 6.959735 8.240211 2.452767 2.453047 1.415213 1.415504 0.000000 2.720541 2.286154 3.985062 2.110870 3.423446 1.107316 2.168896 3.306869 3.854339 4.652868 4.504381 5.281810 4.079316 5.457497 5.750825 6.061281 5.275037 4.294049 6.423428 5.652073 6.578236 0.000000 3.939646 4.003627 5.011108 2.088839 2.818416 1.109463 2.200280 2.895449 3.199274 3.994065 4.116925 4.508596 5.158888 5.211293 5.189184 5.333663 6.160711 5.437665 7.264738 6.667303 7.480302 1.794610 0.000000 4.401732 4.147894 4.897968 3.474244 2.112031 2.182969 1.104802 3.843577 3.347945 2.615104 5.276614 4.578164 6.156596 3.446768 6.105354 5.800170 7.116467 6.682279 8.427811 8.067250 8.841182 2.558995 2.488927 0.000000 3.024285 3.069095 3.184127 2.877687 2.143376 2.177467 1.109457 3.148150 2.905066 3.030330 4.459533 4.153179 4.901082 3.290816 5.326960 5.189378 5.722746 5.673627 7.099544 7.060063 7.673281 2.439147 3.104124 1.791064 0.000000 6.347521 6.898443 6.208447 4.864285 2.113629 4.453281 3.416552 4.115275 2.701285 1.104806 5.095290 2.678629 7.948362 2.194079 5.076789 4.023607 8.413231 8.836643 9.717681 10.083155 10.475668 5.418399 4.464538 3.537169 4.022033 0.000000 6.041930 6.161844 6.109532 4.799064 2.090766 3.892986 2.630099 4.525200 3.352767 1.105923 5.803225 3.966827 7.802235 2.182592 6.159009 5.361246 8.516180 8.532187 9.863171 9.876544 10.472606 4.621546 3.934853 2.237421 3.246293 1.771929 0.000000 3.498714 4.976394 3.873301 2.578386 4.615901 4.049713 4.835710 2.162280 3.471906 5.957018 1.095606 3.927857 3.477912 6.616547 2.178585 3.441393 3.374418 4.377114 4.220491 5.051416 4.980087 4.616132 4.424890 5.870122 5.000134 6.111789 6.680107 0.000000 6.045556 7.056107 5.610527 4.688757 2.737502 4.924320 4.186835 3.482012 2.194705 2.625776 3.925759 1.093392 7.375060 3.030953 3.445072 2.153896 7.500109 8.454760 8.725570 9.551724 9.668765 5.954481 5.124678 4.788777 4.553916 2.092494 3.658358 5.020930 0.000000 5.484450 5.690995 4.943205 5.189773 2.811468 4.595044 3.082363 4.803615 3.731391 2.199435 5.935594 4.220244 7.326791 1.104036 6.225150 5.466888 7.851786 8.288991 9.264813 9.634904 10.065740 5.097412 5.200787 3.147219 2.765784 3.113425 2.536348 6.792577 3.940291 0.000000 5.796004 6.464597 5.030654 5.237483 2.822160 5.073849 3.770530 4.402101 3.142624 2.202970 5.223998 3.021140 7.458202 1.103711 5.133019 4.140209 7.711047 8.582764 9.081600 9.826379 10.044697 5.824426 5.614643 4.176510 3.630426 2.569026 3.108315 6.213429 2.536829 1.784346 0.000000 6.991541 7.329678 6.439362 6.276872 3.473266 5.722965 4.258898 5.641741 4.286096 2.190069 6.656888 4.293939 8.778295 1.105224 6.640358 5.564977 9.212186 9.769967 10.605380 11.089157 11.462505 6.414524 6.076908 4.195086 4.291411 2.522594 2.519042 7.648816 3.587555 1.788155 1.791457 0.000000 5.558152 7.129318 5.288633 4.574379 5.355306 5.858088 6.166560 3.462528 3.970265 6.293302 2.168096 3.451638 5.714223 6.761499 1.094215 2.192856 5.199904 6.776821 5.907279 7.322713 6.933494 6.667470 6.142375 7.181588 6.350034 6.090738 7.239409 2.525881 4.338847 7.243245 6.070688 7.622925 0.000000 6.546401 7.936574 6.014578 5.316972 4.625137 6.144985 5.885622 3.936603 3.449158 4.989013 3.424953 2.158010 7.328545 5.302225 2.187998 1.095951 7.039368 8.478876 8.013273 9.293098 9.081298 7.141861 6.363255 6.725196 6.149265 4.494785 6.019399 4.350640 2.461834 6.068976 4.538295 5.911673 2.521530 0.000000 2.928378 4.381200 2.590336 4.240700 6.180160 5.445917 5.954061 4.245229 5.345018 7.444109 3.739014 5.897594 2.172003 7.530345 4.489709 5.533686 1.095250 3.456876 2.202140 3.938344 3.458521 5.500639 6.289548 6.999385 5.487222 7.934563 8.174063 3.219939 6.855906 7.314062 7.012260 8.606224 4.620501 6.310513 0.000000 2.948965 2.674445 4.420221 4.020972 6.614513 4.432527 5.596763 5.204817 6.430332 8.007685 5.538245 7.645268 2.173407 8.565706 6.895457 7.836123 3.458124 1.094639 3.938294 2.199119 3.456815 3.719624 4.988037 6.207970 5.401397 8.705963 8.206309 4.896823 8.585962 8.119562 8.608999 9.627402 7.377637 8.886496 4.341244 0.000000 5.010141 6.178156 5.050587 6.167434 8.504867 7.444991 8.234842 6.317975 7.583756 9.838240 5.524009 8.059660 3.411529 10.032388 6.168019 7.443004 2.175714 3.939514 1.095286 3.449209 2.182024 7.376692 8.131402 9.250851 7.860506 10.255867 10.542385 4.657560 9.076413 9.840012 9.501796 11.111094 5.923042 8.106611 2.539372 5.033456 0.000000 5.019636 5.105061 6.191907 6.016136 8.823856 6.734745 7.976763 6.998959 8.384107 10.269711 6.872993 9.415770 3.410848 10.830276 8.092898 9.286611 3.939125 2.175622 3.448986 1.095261 2.182014 6.157593 7.167370 8.662851 7.797563 10.862815 10.564602 5.944287 10.446396 10.451033 10.734758 11.918648 8.261175 10.244359 5.033484 2.535309 4.353068 0.000000 5.767496 6.436389 6.416471 6.852481 9.585125 7.939746 9.034319 7.430094 8.839131 11.021396 6.855590 9.573317 3.876120 11.427531 7.782393 9.110895 3.443329 3.443219 2.177979 2.177778 1.095601 7.616889 8.471976 9.913791 8.767166 11.504439 11.539625 5.836996 10.637529 11.150782 11.090131 12.532097 7.643343 9.903371 4.366357 4.363523 2.510171 2.509345 0.000000 0.5370827 0.1778248 0.1514046 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12142 LenP2D= 37906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.75D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1276.40311046787 -1276.60467822899 -0.201567761117 -1276.76425974628 -0.159581517293 -1275.99530024949 0.768959496790 -1276.96966119842 -0.974360948929 -1277.02290499937 -0.053243800955 -1277.03258596925 -0.009680969873 -1277.03337899921 -0.000793029962 -1277.03352861852 -0.000149619309 -1277.03354433582 -0.000015717302 -1277.03320565809 0.000338677733 -1277.03320579742 -0.000000139337 -1277.03320634180 -0.000000544371 -1277.03320684749 -0.000000505691 -1277.03320688982 -0.000000042334 -1277.03320689281 -0.000000002988 -1277.03320689314 -0.000000000327 -1277.03320689323 -0.000000000099 -1277.03320689324 -0.000000000002 -1277.03320689 19 1.273346384178e+03 -6.876372472255e+03 2.384023799215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23803853e-01 -1.24833078e+00 8.62160315e-02 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018998631 -0.086134508 0.061661832 0.052209665 0.164021489 0.057946790 -0.096559144 -0.013766193 -0.154772435 -0.027143320 -0.025235869 0.041105578 0.015960734 0.006563531 -0.011924401 0.000449095 0.010552225 0.007641102 -0.010211030 0.002660356 0.001189760 0.004865615 0.006555729 0.003064667 -0.010073770 0.012118607 0.005600982 -0.014482510 -0.004034378 0.011616524 0.004496216 -0.002074004 0.001108978 -0.004216105 -0.001387537 -0.001681366 0.045861223 -0.037315412 -0.005448233 0.010625014 0.002957529 -0.005681478 0.009529112 -0.008510636 0.001993208 -0.005708566 -0.008437413 -0.003847209 -0.014203031 -0.001358942 -0.011056523 -0.000384617 0.012493224 0.012542039 0.001064155 -0.004433662 -0.005501287 0.005527896 0.001940909 0.004570319 0.008905506 -0.007591243 -0.001447959 -0.002575480 -0.005960402 -0.003581633 0.003426838 -0.000800698 -0.007033530 0.003379325 -0.000497551 -0.000419440 0.000549486 -0.003312305 0.003723132 0.000599216 0.005937665 -0.002003968 0.003441217 -0.002616450 0.001788712 0.001538573 0.002052069 0.001536314 -0.003197186 -0.000937396 0.000084613 -0.001427669 0.000761441 0.000888709 0.000906060 -0.005533114 -0.000220525 -0.006607341 0.001248383 -0.004597907 0.003363966 -0.004436414 0.001092062 -0.001897974 -0.003959385 -0.000563264 -0.000406169 0.001337439 0.001535033 -0.001275614 0.000545243 -0.000468031 -0.000527455 -0.002392069 -0.002679883 0.002630715 0.000878833 0.002518060 0.002568721 -0.001899093 -0.000279345 0.164021489 0.027404813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.12283896676 -1277.12287537567 -0.000036408916 -1277.12286777205 0.000007603625 -1277.12287553729 -0.000007765243 -1277.12294360213 -0.000068064836 -1277.12293874783 0.000004854297 -1277.12294418071 -0.000005432884 -1277.12294355093 0.000000629786 -1277.12294442326 -0.000000872336 -1277.12294442640 -0.000000003139 -1277.12294442664 -0.000000000237 -1277.12294442696 -0.000000000317 -1277.12294442699 -0.000000000035 -1277.12294442698 0.000000000015 -1277.12294443 14 1.271646876819e+03 -6.605723757260e+03 2.250604083069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 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 -88.232064 -18.745530 -18.744752 -14.046270 -14.025498 -9.966214 -9.952523 -9.945740 -9.944539 -9.943333 -9.931203 -9.923809 -9.923212 -9.921673 -9.921597 -9.921039 -9.919803 -9.914141 -9.911462 -9.907670 -9.901410 -7.825779 -5.846552 -5.844549 -5.840126 -0.927026 -0.900798 -0.845665 -0.839066 -0.793464 -0.773900 -0.710393 -0.702169 -0.700439 -0.691046 -0.681379 -0.627455 -0.609137 -0.598734 -0.588763 -0.561487 -0.541670 -0.534005 -0.504643 -0.485012 -0.477916 -0.464277 -0.453074 -0.424281 -0.419159 -0.418873 -0.416606 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13.818080 29.742062 57.408036 57.411223 57.407243 57.407377 57.409525 57.406547 57.409681 57.404300 57.381529 57.394125 57.384517 57.394174 57.397648 57.400412 57.382630 57.381453 80.069031 80.067381 105.858488 105.853003 495.338409 1.271646876819D+03 PT9288.700S 2018-02-10T10:53:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.052809 -0.557106 -0.556941 -0.472732 -0.174385 -0.460264 -0.401873 0.288959 0.392484 -0.386695 -0.339371 -0.381858 -0.052122 -0.711526 -0.265408 -0.251458 -0.237144 -0.256768 -0.206593 -0.206459 -0.219664 0.264294 0.257503 0.223928 0.241914 0.216164 0.214094 0.265050 0.229453 0.281272 0.234451 0.216202 0.231804 0.228195 0.287591 0.280931 0.244589 0.245001 0.241681 0.00000 -9.96621 -9.95252 -9.94574 -9.94454 -9.94333 -9.93120 -9.92381 -9.92321 -9.92167 -9.92160 -9.92104 -9.91980 -9.91414 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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 -88.23206 -18.74553 -18.74475 -14.04627 -14.02550 -9.96621 -9.95252 -9.94574 -9.94454 -9.94333 -9.93120 -9.92381 -9.92321 -9.92167 -9.92160 -9.92104 -9.91980 -9.91414 -9.91146 -9.90767 -9.90141 -7.82578 -5.84655 -5.84455 -5.84013 -0.92703 -0.90080 -0.84567 -0.83907 -0.79346 -0.77390 -0.71039 -0.70217 -0.70044 -0.69105 -0.68138 -0.62746 -0.60914 -0.59873 -0.58876 -0.56149 -0.54167 -0.53400 -0.50464 -0.48501 -0.47792 -0.46428 -0.45307 -0.42428 -0.41916 -0.41887 -0.41661 -0.40023 -0.39648 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74116 1.22717 0.98005 1.00344 1.16194 0.64220 1.79731 1.79462 1.79715 0.21027 0.20927 0.20955 0.69053 0.67078 0.69509 0.57743 0.32551 0.42931 1.13286 0.85895 0.97709 1.01993 1.21849 0.84021 1.19188 0.51384 0.30856 0.50555 1.13287 0.85893 0.97928 1.01814 1.19475 1.14820 0.90530 0.49406 0.47839 0.34115 1.16003 0.83001 0.89074 0.86222 1.03856 0.90782 0.87371 0.27934 0.02148 0.30446 1.15915 0.83108 0.81522 0.72670 0.95351 0.95228 1.17258 0.07911 0.05714 0.40826 1.17428 0.81414 0.73021 0.67214 0.87582 0.86501 0.91029 0.13656 0.15432 0.18900 1.17430 0.81422 0.73298 0.63441 0.88005 0.81565 0.94711 0.10976 0.09928 0.19004 1.17432 0.81397 0.75999 0.35881 0.87517 0.88602 0.83620 0.04531 -0.04942 0.17257 1.17439 0.81393 0.76758 0.31368 0.91253 0.87008 0.78747 -0.09219 -0.10459 0.15745 1.17432 0.81426 0.73456 0.63502 0.77169 0.96180 0.89917 0.08391 0.20621 0.09822 1.17441 0.81398 0.75808 0.55211 0.93796 0.90663 0.75773 0.16598 0.01520 0.21425 1.17430 0.81410 0.74642 0.53764 0.92761 0.89995 0.81385 0.15914 0.02520 0.26444 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0.51501 0.25166 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 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.837224 -0.567359 -0.551080 -0.168364 -0.155030 -0.521776 -0.397799 0.127058 0.399667 -0.379156 -0.296334 -0.362638 -0.072426 -0.665346 -0.252240 -0.238307 -0.244673 -0.238994 -0.216147 -0.206248 -0.221259 0.286170 0.253346 0.213684 0.272044 0.226258 0.220346 0.252779 0.232653 0.236744 0.241496 0.219835 0.233512 0.227292 0.289067 0.279179 0.236879 0.236607 0.233336 0.00000 -1.13578026e+00 -9.77398818e-01 1.02402271e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8869 -2.4843 2.6028 4.6131 -91.3507 -128.8558 -140.1787 -9.9603 4.1819 9.7938 28.7777 -8.7274 -20.0503 -9.9603 4.1819 9.7938 8.3651 -80.9061 5.5903 -21.1223 -10.6285 6.9515 1.8593 0.4583 4.0488 11.3793 -6066.8232 -2018.9092 -763.4417 -250.2469 180.4827 -167.7647 64.5982 20.7412 35.3808 -1424.9831 -1330.6692 -468.8341 103.0992 20.4934 -67.8562 0 -1277.1229444 5.129E-9 9.158E-6 21.3955065,-6.4886029,-14.9069036,-7.4052593,3.1091157,7.28142 C01 [X(C16H18N2O2S1)] -1.1357803 -0.9773988 1.0240227 @ 0.000022542 0.000034387 -0.000017411 -0.000001363 -0.000046219 -0.000002108 0.000003229 0.000010645 0.000024337 -0.000016382 0.000002133 0.000024325 -0.000002802 -0.000001452 0.000009883 0.000003813 0.000024083 -0.000005158 0.000002213 0.000008430 -0.000000166 -0.000009044 -0.000018967 -0.000008937 0.000009327 0.000003233 0.000010742 -0.000002571 -0.000002828 -0.000004411 0.000000803 0.000005861 -0.000003177 -0.000003873 0.000008705 -0.000001728 -0.000009923 -0.000009621 -0.000019300 0.000006325 0.000019856 -0.000004574 -0.000006542 -0.000006079 -0.000006101 -0.000000422 -0.000002767 -0.000003816 0.000007753 -0.000005495 -0.000007724 0.000005435 0.000002306 0.000008726 -0.000003519 -0.000002139 -0.000003931 -0.000000538 -0.000005784 -0.000001529 0.000003791 -0.000006478 0.000002755 -0.000000343 -0.000004609 0.000003983 0.000004057 -0.000007354 -0.000002431 0.000006479 -0.000000314 0.000004591 0.000002939 0.000002555 0.000002932 -0.000005540 0.000008994 -0.000000814 0.000006832 0.000002249 0.000004314 -0.000001553 0.000001357 -0.000001082 -0.000002981 0.000002672 -0.000003807 -0.000001777 0.000004853 0.000001934 0.000001773 0.000001466 0.000002997 -0.000005005 0.000003300 0.000002122 -0.000002786 -0.000001974 0.000000577 -0.000006161 0.000003200 -0.000005938 -0.000003423 -0.000001906 0.000001873 0.000000724 -0.000005974 0.000002253 -0.000002966 -0.000006037 -0.000002910 0.000001492 -0.000006446 0.000001809 -0.000000014 -0.000007841 -0.000003099 284.24839999999983 AuxInfo=1/0/N:14,10,15,16,11,12,6,7,8,9,4,5;21,19,20,17,18,13,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:39S3O1O1N2NCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s17;s18;s19s20;s6;s6;s7;s7;s10;s10;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000250566 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:14,10,15,16,11,12,6,7,8,9,4,5;21,19,20,17,18,13,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:39S3O1O1N2NCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s17;s18;s19s20;s6;s6;s7;s7;s10;s10;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28217.inp" -scrdir="/scratch/" chk=000250566-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 000250566 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000110 0.000032 0.087982 0.027476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.3498315298 254 588 254 80 80 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 39 39 39 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 0 284.24839999999983 AuxInfo=1/0/N:14,10,15,16,11,12,6,7,8,9,4,5;21,19,20,17,18,13,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:39S3O1O1N2NCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s17;s18;s19s20;s6;s6;s7;s7;s10;s10;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.659216 0.000000 1.651253 2.867605 0.000000 2.339526 3.203829 3.312927 0.000000 4.282056 4.812125 4.371657 2.909306 0.000000 2.940847 3.062138 3.952301 1.485108 2.476040 0.000000 3.502362 3.596580 3.936721 2.536872 1.482488 1.540497 0.000000 3.070267 4.252179 3.392609 1.386964 2.457502 2.426655 2.813759 0.000000 4.037363 5.007403 4.011361 2.511472 1.385396 2.834641 2.456963 1.462929 0.000000 5.609125 6.009735 5.481260 4.384544 1.476419 3.798374 2.532849 3.838459 2.510269 0.000000 3.647476 5.104292 3.779059 2.408731 3.755176 3.739361 4.237467 1.433678 2.496156 5.006068 0.000000 5.185273 6.316930 4.856137 3.775061 2.470973 4.253069 3.790256 2.481537 1.430815 2.952999 2.832972 0.000000 1.891401 2.842900 2.832813 3.427108 5.927320 4.374741 5.260478 4.138493 5.410275 7.325729 4.129854 6.390557 0.000000 5.900248 6.312113 5.370983 5.229303 2.530800 4.756156 3.311462 4.610297 3.319082 1.547658 5.656088 3.514998 7.675999 0.000000 4.865396 6.364835 4.641057 3.699989 4.261166 4.885180 5.102809 2.469571 2.876168 5.225827 1.395473 2.464930 5.337818 5.750731 0.000000 5.515953 6.882214 5.116671 4.221676 3.742812 5.077213 4.908168 2.840655 2.463607 4.353816 2.433390 1.401363 6.355880 4.805366 1.427224 0.000000 2.834440 4.078715 3.073483 4.207929 6.533171 5.378519 6.124104 4.524944 5.779993 7.887543 4.102894 6.496495 1.405517 8.115209 5.058013 6.190891 0.000000 2.844075 3.121424 4.092417 4.082117 6.770112 4.816839 5.926825 5.063960 6.378813 8.194955 5.134221 7.463329 1.404884 8.679491 6.420025 7.476046 2.477496 0.000000 4.151953 5.210228 4.465643 5.378336 7.859825 6.580300 7.453545 5.724280 7.045818 9.238663 5.116162 7.692689 2.414304 9.509074 5.977274 7.233627 1.414634 2.844268 0.000000 4.158210 4.506484 5.213644 5.280853 8.055892 6.133169 7.293319 6.155367 7.540502 9.500000 5.968131 8.518070 2.413615 9.990820 7.157338 8.351018 2.843896 1.414451 2.457267 0.000000 4.671898 5.381412 5.362512 5.826675 8.531193 6.897735 7.957375 6.433239 7.827039 9.962428 5.956229 8.615457 2.780520 10.357533 6.959736 8.240211 2.452767 2.453047 1.415213 1.415504 0.000000 2.720542 2.286154 3.985062 2.110871 3.423445 1.107315 2.168896 3.306869 3.854339 4.652868 4.504381 5.281811 4.079317 5.457497 5.750826 6.061281 5.275038 4.294050 6.423429 5.652074 6.578237 0.000000 3.939646 4.003628 5.011108 2.088839 2.818416 1.109463 2.200280 2.895448 3.199274 3.994065 4.116924 4.508596 5.158888 5.211293 5.189184 5.333662 6.160712 5.437665 7.264737 6.667303 7.480303 1.794610 0.000000 4.401732 4.147894 4.897968 3.474244 2.112031 2.182969 1.104802 3.843577 3.347945 2.615104 5.276613 4.578164 6.156597 3.446768 6.105354 5.800170 7.116468 6.682280 8.427811 8.067250 8.841182 2.558995 2.488927 0.000000 3.024285 3.069095 3.184128 2.877688 2.143376 2.177467 1.109457 3.148150 2.905067 3.030329 4.459533 4.153180 4.901083 3.290816 5.326961 5.189378 5.722747 5.673627 7.099543 7.060064 7.673282 2.439147 3.104124 1.791065 0.000000 6.347522 6.898443 6.208447 4.864285 2.113629 4.453281 3.416552 4.115275 2.701285 1.104806 5.095290 2.678630 7.948362 2.194078 5.076789 4.023607 8.413231 8.836643 9.717681 10.083155 10.475669 5.418399 4.464538 3.537168 4.022033 0.000000 6.041931 6.161844 6.109532 4.799064 2.090765 3.892987 2.630100 4.525200 3.352767 1.105923 5.803225 3.966827 7.802235 2.182592 6.159009 5.361246 8.516180 8.532187 9.863171 9.876545 10.472606 4.621546 3.934853 2.237421 3.246293 1.771929 0.000000 3.498714 4.976394 3.873300 2.578386 4.615901 4.049713 4.835709 2.162280 3.471906 5.957018 1.095606 3.927858 3.477911 6.616547 2.178585 3.441393 3.374417 4.377113 4.220491 5.051415 4.980087 4.616133 4.424890 5.870122 5.000134 6.111789 6.680108 0.000000 6.045556 7.056107 5.610526 4.688758 2.737502 4.924321 4.186835 3.482012 2.194705 2.625776 3.925759 1.093392 7.375060 3.030952 3.445072 2.153896 7.500109 8.454760 8.725569 9.551725 9.668765 5.954481 5.124679 4.788777 4.553917 2.092494 3.658358 5.020930 0.000000 5.484451 5.690995 4.943205 5.189774 2.811468 4.595045 3.082363 4.803616 3.731391 2.199435 5.935593 4.220244 7.326792 1.104036 6.225150 5.466888 7.851786 8.288992 9.264813 9.634905 10.065741 5.097412 5.200787 3.147220 2.765785 3.113425 2.536349 6.792578 3.940291 0.000000 5.796004 6.464597 5.030654 5.237483 2.822159 5.073849 3.770529 4.402101 3.142624 2.202970 5.223998 3.021140 7.458202 1.103710 5.133019 4.140209 7.711047 8.582764 9.081600 9.826379 10.044697 5.824426 5.614642 4.176509 3.630426 2.569026 3.108314 6.213429 2.536828 1.784346 0.000000 6.991541 7.329677 6.439361 6.276871 3.473266 5.722965 4.258897 5.641741 4.286096 2.190069 6.656888 4.293939 8.778295 1.105223 6.640358 5.564978 9.212186 9.769966 10.605379 11.089157 11.462505 6.414524 6.076907 4.195086 4.291410 2.522594 2.519042 7.648816 3.587555 1.788154 1.791457 0.000000 5.558152 7.129319 5.288633 4.574380 5.355307 5.858088 6.166560 3.462528 3.970265 6.293303 2.168096 3.451638 5.714223 6.761499 1.094215 2.192856 5.199904 6.776821 5.907278 7.322713 6.933495 6.667471 6.142375 7.181588 6.350034 6.090739 7.239410 2.525881 4.338847 7.243245 6.070688 7.622926 0.000000 6.546401 7.936574 6.014577 5.316972 4.625137 6.144986 5.885622 3.936602 3.449157 4.989013 3.424952 2.158009 7.328545 5.302225 2.187997 1.095951 7.039368 8.478876 8.013272 9.293098 9.081298 7.141861 6.363255 6.725195 6.149265 4.494785 6.019399 4.350639 2.461835 6.068976 4.538295 5.911674 2.521530 0.000000 2.928378 4.381199 2.590336 4.240700 6.180161 5.445917 5.954061 4.245229 5.345018 7.444109 3.739014 5.897595 2.172003 7.530345 4.489710 5.533686 1.095250 3.456875 2.202140 3.938344 3.458521 5.500639 6.289547 6.999385 5.487222 7.934563 8.174064 3.219939 6.855906 7.314063 7.012260 8.606224 4.620501 6.310513 0.000000 2.948965 2.674446 4.420222 4.020972 6.614513 4.432527 5.596763 5.204818 6.430333 8.007685 5.538246 7.645270 2.173408 8.565706 6.895458 7.836123 3.458126 1.094640 3.938294 2.199119 3.456816 3.719625 4.988038 6.207971 5.401398 8.705963 8.206310 4.896823 8.585963 8.119563 8.609000 9.627403 7.377638 8.886496 4.341244 0.000000 5.010142 6.178156 5.050588 6.167434 8.504868 7.444991 8.234843 6.317976 7.583757 9.838241 5.524010 8.059661 3.411529 10.032389 6.168020 7.443004 2.175715 3.939514 1.095287 3.449209 2.182024 7.376693 8.131402 9.250852 7.860507 10.255868 10.542385 4.657559 9.076413 9.840013 9.501797 11.111095 5.923042 8.106611 2.539373 5.033457 0.000000 5.019636 5.105061 6.191907 6.016136 8.823856 6.734745 7.976763 6.998959 8.384107 10.269711 6.872993 9.415770 3.410848 10.830276 8.092898 9.286610 3.939125 2.175622 3.448986 1.095261 2.182013 6.157594 7.167370 8.662851 7.797564 10.862815 10.564603 5.944287 10.446396 10.451034 10.734757 11.918648 8.261175 10.244359 5.033484 2.535309 4.353068 0.000000 5.767496 6.436388 6.416471 6.852481 9.585125 7.939746 9.034319 7.430094 8.839131 11.021395 6.855590 9.573317 3.876119 11.427530 7.782393 9.110894 3.443328 3.443219 2.177979 2.177777 1.095601 7.616889 8.471976 9.913791 8.767166 11.504439 11.539625 5.836995 10.637529 11.150782 11.090130 12.532097 7.643342 9.903370 4.366356 4.363523 2.510170 2.509345 0.000000 C16H18N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:14,10,15,16,11,12,6,7,8,9,4,5;21,19,20,17,18,13,2,3,1/E:;(2,3)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.2;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:39S3O1O1N2NCCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5s6;s4;s5s8;s5;s8;s9;s1;s10;s11;s12s15;s13;s13;s17;s18;s19s20;s6;s6;s7;s7;s10;s10;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5370827 0.1778248 0.1514046 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= 13861 NPrTT= 69872 LenC2= 12142 LenP2D= 37906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.75D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1276.46503557734 -1276.62307706264 -0.158041485295 -1275.97100037247 0.652076690170 -1275.99333473389 -0.022334361421 -1276.89121458253 -0.897879848637 -1276.58879316322 0.302421419311 -1276.92046995092 -0.331676787708 -1277.03629390596 -0.115823955037 -1277.10734595832 -0.071052052363 -1277.12077953624 -0.013433577912 -1277.12255300475 -0.001773468517 -1277.12280645014 -0.000253445387 -1277.12284578340 -0.000039333263 -1277.12285254197 -0.000006758564 -1277.12298335474 -0.000130812773 -1277.12297278215 0.000010572588 -1277.12298416500 -0.000011382843 -1277.12298342317 0.000000741821 -1277.12298421417 -0.000000790991 -1277.12298432879 -0.000000114624 -1277.12298433384 -0.000000005054 -1277.12298433399 -0.000000000149 -1277.12298433402 -0.000000000031 -1277.12298433401 0.000000000016 -1277.12298433403 -0.000000000024 -1277.12298433 25 1.271646625158e+03 -6.605723281846e+03 2.250603840824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712465. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.24D+03 5.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.45D+03 7.50D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 7.52D+00 4.20D-01. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.38D-03 7.77D-03. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.01D-07 5.91D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.30D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.20D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.821 -21.062 250.419 0.875 13.027 149.278 925.357 -242.364 724.964 109.749 -19.185 413.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3904.100S 2018-02-10T11:10:11.000+01:00 -88.23207 -18.74553 -18.74475 -14.04627 -14.02550 -9.96622 -9.95252 -9.94574 -9.94455 -9.94333 -9.93120 -9.92381 -9.92321 -9.92167 -9.92160 -9.92104 -9.91981 -9.91415 -9.91147 -9.90767 -9.90141 -7.82578 -5.84656 -5.84455 -5.84013 -0.92703 -0.90080 -0.84567 -0.83907 -0.79347 -0.77390 -0.71040 -0.70217 -0.70044 -0.69105 -0.68138 -0.62746 -0.60914 -0.59873 -0.58876 -0.56149 -0.54167 -0.53401 -0.50464 -0.48502 -0.47792 -0.46428 -0.45308 -0.42428 -0.41916 -0.41887 -0.41661 -0.40023 -0.39648 -0.39427 -0.39242 -0.38990 -0.38283 -0.37563 -0.36453 -0.36247 -0.34933 -0.34295 -0.34147 -0.33004 -0.32759 -0.32415 -0.31914 -0.31789 -0.31446 -0.27168 -0.26255 -0.24252 -0.24095 -0.23287 -0.22511 -0.21963 -0.21620 -0.19723 -0.17356 -0.12839 -0.06337 -0.05183 -0.03614 -0.02375 -0.00781 0.01240 0.02798 0.06410 0.07043 0.07814 0.08782 0.09737 0.09872 0.10794 0.10928 0.11262 0.12289 0.12406 0.12983 0.13244 0.13497 0.13696 0.14617 0.15020 0.15628 0.15868 0.16790 0.17625 0.17907 0.18466 0.18946 0.20190 0.20782 0.21394 0.22130 0.22853 0.23328 0.23633 0.24549 0.25142 0.25812 0.26198 0.26853 0.27247 0.28486 0.29418 0.29766 0.30679 0.31832 0.31942 0.32258 0.32655 0.33028 0.33444 0.33934 0.34513 0.35137 0.35582 0.36151 0.36751 0.36979 0.37862 0.38325 0.38339 0.39563 0.39957 0.40429 0.40634 0.40911 0.41404 0.42215 0.42901 0.43326 0.44352 0.44656 0.45545 0.46214 0.47092 0.48806 0.50194 0.50721 0.52398 0.54257 0.55802 0.57400 0.58016 0.58613 0.60080 0.60992 0.61337 0.61923 0.62337 0.63583 0.65432 0.65679 0.67847 0.69132 0.70231 0.70488 0.71538 0.73508 0.74739 0.77001 0.78054 0.79845 0.81250 0.84275 0.85890 0.86950 0.87574 0.88884 0.90855 0.91980 0.92702 0.93947 0.95483 0.96419 0.97674 0.98234 0.99706 1.01239 1.01727 1.03587 1.04191 1.06455 1.07836 1.09400 1.09757 1.10753 1.11632 1.12729 1.15328 1.15824 1.18214 1.18928 1.21188 1.22720 1.24657 1.30079 1.30162 1.33206 1.34829 1.39926 1.45664 1.46995 1.49949 1.54965 1.62549 5.12953 5.19707 5.23752 7.40088 22.26914 22.29387 22.49751 22.52031 22.53638 22.54265 22.56293 22.57369 22.61136 22.62385 22.63409 22.66044 22.66749 22.68140 22.76024 22.76934 31.53326 31.55691 41.42078 41.46119 191.64089 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 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.837260 -0.567338 -0.551092 -0.168316 -0.155107 -0.521693 -0.397733 0.126975 0.399803 -0.379201 -0.296417 -0.362651 -0.072482 -0.665311 -0.252200 -0.238320 -0.244636 -0.239036 -0.216154 -0.206244 -0.221248 0.286159 0.253296 0.213664 0.272019 0.226260 0.220356 0.252818 0.232635 0.236732 0.241483 0.219832 0.233501 0.227294 0.289061 0.279211 0.236884 0.236600 0.233337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N C C C C C C C C C C C C C C C C 0.837260 -0.567338 -0.551092 -0.168316 -0.155107 0.017762 0.087950 0.126975 0.399803 0.067415 -0.043600 -0.130016 -0.072482 0.032736 -0.018699 -0.011026 0.044425 0.040174 0.020730 0.030356 0.012089 0.00000 -1.18875927e+00 9.22379786e-01 -1.01482752e+00 3.79820759e+02 -2.10618168e+01 2.50419299e+02 8.74703020e-01 1.30266367e+01 1.49277731e+02 -6.4193 -0.0015 0.0009 0.0013 0.9862 6.6294 15.9330 20.1354 38.9074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2773 20.1295 38.7073 46.2371 64.1202 78.8111 101.5923 123.3404 130.7633 149.1005 173.4008 183.2697 195.9282 207.5955 240.9047 288.5159 322.9884 332.9147 350.2005 363.8381 372.6267 405.5851 411.5432 449.2061 469.9744 492.8103 498.3681 509.3428 539.5452 551.5821 603.3865 637.8479 653.4275 681.3643 693.4227 747.0536 755.5844 756.9450 764.1258 783.6157 799.6190 844.6872 853.0083 867.5506 874.1963 906.9213 933.3991 939.1683 951.1467 978.0308 978.6693 984.7000 1002.1951 1008.0139 1021.3885 1025.0694 1042.4284 1045.4889 1070.2139 1073.2261 1075.4507 1109.3892 1142.5587 1170.6218 1172.0291 1175.2245 1187.6036 1216.8185 1246.7877 1275.5660 1282.9343 1296.7164 1299.9672 1339.3897 1341.7712 1364.9247 1382.9238 1385.3531 1391.3163 1403.7837 1432.9197 1437.5592 1451.0650 1452.5531 1466.5675 1468.5569 1480.6221 1491.4095 1512.0305 1539.0779 1577.9833 1600.2188 1610.5753 2964.7547 2970.5788 2990.6749 3001.4015 3027.6656 3050.9770 3054.2126 3088.6820 3097.7690 3132.3768 3133.1170 3143.1110 3145.1340 3153.5540 3161.1578 3162.1632 3171.4085 3172.9267 5.8278 5.0277 4.5677 4.5856 5.1876 3.3056 3.7288 4.3235 6.6575 5.4281 5.6999 4.3323 1.6862 1.8070 8.5169 3.1794 2.9817 5.9210 2.7936 7.4377 3.6787 2.8476 6.3921 3.1053 5.0893 3.3154 4.1083 4.3959 4.0418 3.8663 6.4699 3.0093 6.7667 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