Gaussian 09 GINC-KIMIK2032 CBGUSER 000298965 EM64L-G09RevD.01 20-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 361.1423999999998 0 1 AuxInfo=1/0/N:14,15,11,12,19,20,16,17,18,13,22,23,21,1,2,7,10,9,8,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:38ClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s6;s6;s3;s11;s12;s13;s13;s7;s16s18;s17s18;s7s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13085.inp" -scrdir="/scratch/" chk=000298965.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 000298965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 32 16 16 14 14 14 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 22 23 4 5 6 13 11 12 18 21 38 21 23 21 22 22 23 14 24 25 15 26 27 16 17 28 29 30 31 32 33 19 34 20 35 19 20 36 37 1.7038 1.704 1.4538 1.45 1.7235 1.7343 1.4886 1.4871 1.4315 1.3841 1.0352 1.3847 1.3672 1.4017 1.3576 1.3762 1.3676 1.5276 1.1134 1.1191 1.5268 1.1153 1.1153 1.4002 1.396 1.1003 1.0989 1.0956 1.1041 1.1005 1.0937 1.3914 1.0991 1.3979 1.0965 1.416 1.4015 1.0884 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 11 18 18 21 21 21 22 6 6 6 14 14 24 6 6 6 15 15 26 3 3 16 11 11 11 28 28 29 12 12 12 31 31 32 13 13 19 13 13 20 7 7 19 16 16 18 17 17 18 7 7 8 1 1 9 2 2 8 3 3 3 3 3 3 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 13 6 13 13 11 12 12 21 38 38 23 22 23 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 19 34 34 20 35 35 19 20 20 18 36 36 18 37 37 8 9 9 9 10 10 8 10 10 119.0143 110.9106 107.5492 106.1701 109.8239 102.077 115.6214 117.1484 115.9553 128.5989 116.4135 114.9875 115.622 115.7805 114.9173 115.1849 108.1598 107.0246 109.9681 109.6026 106.5173 115.5903 107.9065 107.4158 109.6165 110.0118 105.8288 119.5853 120.4437 119.9571 111.9293 112.0937 111.0072 107.0646 107.6936 106.7757 112.0604 111.5755 111.4659 105.9829 107.6166 107.8568 120.4326 119.8413 119.7256 120.6629 120.3153 119.0214 115.1636 124.2925 120.5427 119.2478 119.6032 121.1486 119.1537 119.1927 121.6532 122.869 114.2039 122.9265 117.6569 117.1275 125.2156 116.9557 117.5063 125.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 6 6 3 3 3 12 12 12 3 3 3 11 11 11 21 21 38 38 18 18 38 38 23 23 21 21 22 22 21 21 23 23 22 22 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 17 17 3 3 16 16 13 13 34 34 13 13 35 35 7 7 20 20 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 21 21 21 21 21 21 23 23 21 21 22 22 22 22 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 12 11 12 11 12 16 17 16 17 16 17 14 24 25 14 24 25 15 26 27 15 26 27 19 20 19 20 8 9 8 9 7 9 2 10 7 8 1 10 1 9 2 8 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 37 97.3516 -44.9669 -33.2955 -175.614 -148.328 69.3535 2.4325 -176.2113 133.3333 -45.3104 -114.3413 67.0149 -66.1653 170.3721 55.9563 76.61 -46.8527 -161.2684 65.7111 -171.2006 -57.5113 -76.4826 46.6057 160.2951 176.1256 -4.2766 -3.8244 175.7734 -0.3932 179.8837 179.5574 -0.1657 -179.7545 -0.0554 -179.9675 0.0465 179.7859 0.063 179.972 -0.0622 -179.9814 0.0526 179.97 -0.044 -54.8197 65.5005 -175.1881 67.68 -171.9998 -52.6884 -175.5444 -55.2242 64.0872 -57.9305 60.7377 -178.6108 179.8884 -61.4434 59.208 63.9131 -177.4187 -56.7673 -179.2429 0.5094 -0.5925 179.1598 179.3095 -0.462 0.6708 -179.1007 0.1923 179.9552 -179.5603 0.2026 -0.3446 179.8893 179.4298 -0.3362 179.7478 -0.0113 0.1336 -179.6255 -179.6358 0.1243 -0.0585 179.7016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80725 LenC2= 12488 LenP2D= 37955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.88D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00332 0.00416 0.00651 0.00780 0.00980 0.01250 0.01494 0.01575 0.01755 0.01802 0.01833 0.01900 0.01977 0.02031 0.02056 0.02093 0.02098 0.02109 0.02113 0.02123 0.02134 0.02157 0.03627 0.03879 0.04797 0.05209 0.05327 0.05385 0.05552 0.05770 0.05827 0.06943 0.10189 0.10427 0.10574 0.10833 0.12564 0.13330 0.13536 0.15616 0.15802 0.15941 0.15993 0.15999 0.16001 0.16005 0.16024 0.16074 0.16204 0.16563 0.17101 0.17906 0.20072 0.20875 0.21873 0.22033 0.22202 0.23133 0.23403 0.24592 0.24714 0.24997 0.24999 0.25001 0.25046 0.25064 0.25467 0.26640 0.28382 0.29667 0.30688 0.31734 0.32040 0.32164 0.32244 0.32887 0.33370 0.33623 0.33671 0.33793 0.33859 0.34011 0.34069 0.34202 0.34426 0.34712 0.35027 0.35425 0.36451 0.40795 0.41161 0.42170 0.42775 0.43167 0.43918 0.44766 0.45276 0.46063 0.46379 0.48104 0.48797 0.49809 0.50900 0.52407 0.54237 0.56280 0.94950 RFO step: Lambda=-9.39948506D-07. 1 2 3 0.00162864 0.00000185 0.00000000 0.00000148 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.39753 3.39959 3.09835 3.07871 3.53188 3.56202 2.82002 2.81361 2.68493 2.58927 1.93762 2.59959 2.54717 2.62271 2.53257 2.57712 2.55995 2.92365 2.09457 2.08632 2.92438 2.09498 2.09322 2.65332 2.65258 2.08118 2.08589 2.09002 2.08446 2.08451 2.09070 2.65859 2.06896 2.66303 2.06763 2.68917 2.68819 2.07261 2.06058 2.10561 1.99135 1.84506 1.83139 1.90068 1.75790 1.95640 1.97349 2.11076 2.29367 2.03322 1.95629 1.99374 1.99782 1.96825 2.06935 1.81976 1.85979 1.93371 1.89815 1.87279 2.08158 1.82780 1.86045 1.92167 1.90902 1.84876 2.05780 2.07690 2.14677 1.97008 1.92794 1.90179 1.89535 1.88923 1.87682 1.93281 1.95453 1.90202 1.90389 1.89210 1.87666 2.06003 2.09403 2.12889 2.07646 2.10282 2.10386 2.02734 2.15657 2.09924 2.10087 2.08591 2.09639 2.08290 2.11090 2.08938 2.12620 1.99530 2.16169 2.03962 2.02468 2.21888 2.02746 2.02972 2.22600 1.75532 -0.70377 -0.58682 -3.04591 -2.56009 1.26401 0.10972 -2.97078 2.39600 -0.68450 -1.96734 1.23534 -1.06235 3.06111 1.08343 1.33620 -0.82353 -2.80121 1.36244 -2.76199 -0.80747 -1.02954 1.12922 3.08375 3.13331 -0.01686 -0.01215 3.12087 -0.00512 3.13844 3.14021 0.00058 -3.13828 0.00115 -3.13965 -0.00203 3.13933 -0.00025 3.13985 -0.00001 -3.14053 -0.00066 3.13940 0.00178 -1.05729 1.06842 3.12652 1.04501 -3.11246 -1.05436 3.09937 -1.05810 0.99999 -0.95466 1.17468 -3.03449 -3.06693 -0.93758 1.13643 1.19155 -2.96230 -0.88828 -3.09213 0.02674 -0.01425 3.10461 3.09324 -0.03835 0.01603 -3.11556 0.00350 3.13891 -3.11489 0.02052 -0.00684 3.13870 3.12474 -0.01290 3.13829 0.00293 0.00497 -3.13039 -3.13595 0.00174 -0.00327 3.13443 -0.00006 -0.00006 -0.00003 0.00013 -0.00011 0.00014 -0.00007 -0.00008 0.00003 -0.00019 -0.00002 -0.00003 -0.00006 0.00002 -0.00003 0.00004 0.00006 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00006 -0.00001 0.00006 -0.00001 0.00000 -0.00011 0.00000 0.00003 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00020 0.00009 0.00011 -0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00007 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 0.00008 -0.00017 0.00009 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00014 0.00008 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00017 0.00010 0.00000 -0.00002 0.00009 -0.00002 -0.00002 0.00009 0.00014 -0.00013 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00004 -0.00001 0.00008 -0.00007 0.00002 3.39745 3.39953 3.09831 3.07886 3.53137 3.56255 2.81979 2.81343 2.68518 2.58900 1.93760 2.59967 2.54705 2.62282 2.53248 2.57713 2.56001 2.92357 2.09459 2.08631 2.92457 2.09500 2.09319 2.65317 2.65247 2.08119 2.08593 2.08995 2.08453 2.08454 2.09052 2.65872 2.06895 2.66314 2.06759 2.68913 2.68799 2.07256 2.06062 2.10531 1.99182 1.84502 1.83128 1.90085 1.75774 1.95640 1.97350 2.11094 2.29329 2.03334 1.95656 1.99371 1.99782 1.96819 2.06931 1.81989 1.85960 1.93360 1.89830 1.87288 2.08164 1.82792 1.86049 1.92155 1.90890 1.84880 2.05757 2.07672 2.14716 1.97003 1.92811 1.90186 1.89522 1.88910 1.87688 1.93296 1.95465 1.90199 1.90360 1.89203 1.87678 2.05985 2.09419 2.12891 2.07620 2.10297 2.10397 2.02732 2.15636 2.09948 2.10072 2.08595 2.09650 2.08286 2.11085 2.08947 2.12613 1.99540 2.16165 2.03959 2.02467 2.21893 2.02743 2.02967 2.22608 1.75496 -0.70445 -0.58706 -3.04646 -2.56040 1.26338 0.11017 -2.96995 2.39615 -0.68396 -1.96734 1.23574 -1.06467 3.05886 1.08110 1.33413 -0.82552 -2.80328 1.36232 -2.76213 -0.80750 -1.02991 1.12882 3.08346 3.13252 -0.01770 -0.01254 3.12043 -0.00426 3.13868 3.14068 0.00043 -3.13908 0.00103 3.14038 -0.00037 3.13956 -0.00065 3.14152 -0.00048 -3.14095 0.00104 -3.14132 -0.00058 -1.05617 1.06946 3.12778 1.04618 -3.11137 -1.05305 3.10067 -1.05689 1.00143 -0.95365 1.17550 -3.03347 -3.06601 -0.93685 1.13736 1.19255 -2.96148 -0.88727 -3.09196 0.02679 -0.01451 3.10424 3.09306 -0.03859 0.01628 -3.11537 0.00359 3.13902 -3.11467 0.02076 -0.00692 3.13853 3.12472 -0.01302 3.13830 0.00291 0.00504 -3.13036 -3.13596 0.00182 -0.00334 3.13444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000047 0.007272 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.451940e-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 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 22 23 4 5 6 13 11 12 18 21 38 21 23 21 22 22 23 14 24 25 15 26 27 16 17 28 29 30 31 32 33 19 34 20 35 19 20 36 37 1.7979 1.799 1.6396 1.6292 1.869 1.8849 1.4923 1.4889 1.4208 1.3702 1.0253 1.3756 1.3479 1.3879 1.3402 1.3638 1.3547 1.5471 1.1084 1.104 1.5475 1.1086 1.1077 1.4041 1.4037 1.1013 1.1038 1.106 1.103 1.1031 1.1064 1.4069 1.0948 1.4092 1.0941 1.423 1.4225 1.0968 1.0904 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 4 4 4 5 5 6 3 3 11 18 18 21 21 21 22 6 6 6 14 14 24 6 6 6 15 15 26 3 3 16 11 11 11 28 28 29 12 12 12 31 31 32 13 13 19 13 13 20 7 7 19 16 16 18 17 17 18 7 7 8 1 1 9 2 2 8 3 3 3 3 3 3 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 13 6 13 13 11 12 12 21 38 38 23 22 23 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 19 34 34 20 35 35 19 20 20 18 36 36 18 37 37 8 9 9 9 10 10 8 10 10 120.6426 114.0959 105.7142 104.9311 108.9011 100.7201 112.0935 113.0725 120.9374 131.4175 116.4949 112.0873 114.2326 114.4665 112.7722 118.5652 104.2644 106.5582 110.7935 108.7563 107.3029 119.2657 104.7255 106.5958 110.1035 109.3787 105.9261 117.9032 118.9974 123.0008 112.8771 110.463 108.9648 108.5955 108.2449 107.5337 110.7417 111.9865 108.9776 109.0849 108.4094 107.5248 118.031 119.9794 121.9763 118.9722 120.4828 120.5425 116.1581 123.5626 120.2775 120.3713 119.5136 120.1142 119.3412 120.9457 119.7127 121.8223 114.322 123.8556 116.8617 116.0056 127.1327 116.1649 116.2945 127.5402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 4 4 5 5 13 13 4 4 5 5 6 6 3 3 3 12 12 12 3 3 3 11 11 11 21 21 38 38 18 18 38 38 23 23 21 21 22 22 21 21 23 23 22 22 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 17 17 3 3 16 16 13 13 34 34 13 13 35 35 7 7 20 20 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 21 21 21 21 21 21 23 23 21 21 22 22 22 22 23 23 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 11 12 11 12 11 12 16 17 16 17 16 17 14 24 25 14 24 25 15 26 27 15 26 27 19 20 19 20 8 9 8 9 7 9 2 10 7 8 1 10 1 9 2 8 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 100.5727 -40.3228 -33.6223 -174.5177 -146.6822 72.4223 6.2864 -170.2131 137.2806 -39.2188 -112.7205 70.78 -60.8679 175.3887 62.0759 76.5586 -47.1848 -160.4976 78.0619 -158.2502 -46.2644 -58.9881 64.6998 176.6857 179.5253 -0.9658 -0.6964 178.8125 -0.2936 179.8192 179.9205 0.0333 -179.8103 0.0659 180.1115 -0.1161 179.8703 -0.0143 179.9003 -0.0003 -179.9394 -0.0381 -180.1256 0.1022 -60.5782 61.2161 179.1363 59.8749 -178.3309 -60.4106 177.581 -60.6248 57.2955 -54.6981 67.3042 -173.8635 -175.7219 -53.7197 65.1127 68.2705 -169.7272 -50.8949 -177.1658 1.5322 -0.8167 177.8813 177.2295 -2.1973 0.9184 -178.5084 0.2006 179.8461 -178.4698 1.1756 -0.3921 179.8341 179.0343 -0.7394 179.811 0.1677 0.2849 -179.3584 -179.6768 0.0998 -0.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.1423999999998 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1.16540 1.00412 0.46606 0.40003 0.30081 1.15938 0.83090 0.82044 0.77330 1.17722 0.95617 0.89435 0.44130 0.20470 0.12532 1.15912 0.83116 0.82245 0.75523 0.96243 1.00319 1.15292 0.09174 0.20530 0.43771 1.15971 0.83036 0.88345 0.72958 1.06090 0.96898 0.91077 0.14836 0.05230 0.30371 1.15975 0.83034 0.88572 0.73636 0.90114 1.12109 0.90437 -0.11241 0.30519 0.29964 1.15977 0.83032 0.89050 0.72225 1.10303 0.93186 0.88810 0.18804 -0.06302 0.26533 1.17435 0.81428 0.73369 0.61538 0.84361 0.81603 0.95917 0.06376 0.10620 0.20621 1.17434 0.81427 0.73331 0.60643 0.92478 0.92792 0.76770 0.13696 0.17255 0.07374 1.17420 0.81387 0.74650 0.53368 0.87480 0.93652 0.86897 -0.06625 -0.02072 0.24832 1.17421 0.81435 0.72674 0.67527 0.86614 0.92873 0.93421 0.11124 0.20352 0.22326 1.17420 0.81435 0.72466 0.68396 0.88239 0.91679 0.93164 0.14003 0.19591 0.19988 1.17437 0.81400 0.75355 0.54657 0.95047 0.91396 0.75612 0.04716 0.09276 0.19300 1.17438 0.81395 0.75502 0.55055 0.91776 0.94131 0.75601 -0.06510 0.17095 0.19594 1.17441 0.81403 0.76899 0.31626 0.81895 0.93912 0.81323 -0.08788 -0.20718 0.15409 1.17431 0.81407 0.74758 0.55703 0.91668 0.92039 0.80692 0.09355 0.16934 0.24723 1.17431 0.81402 0.75180 0.55365 0.95554 0.90793 0.78141 0.05061 0.09414 0.21150 1.17443 0.81432 0.78525 0.24614 0.86538 0.86423 0.79423 0.00971 0.13571 0.18222 1.17438 0.81426 0.78313 0.46191 0.87579 0.87825 0.80468 0.09920 0.16927 0.21347 1.17438 0.81424 0.78481 0.44999 0.89215 0.86338 0.80206 0.24653 0.00209 0.20864 0.50958 0.27418 0.50537 0.24164 0.50918 0.26617 0.51199 0.26229 0.51590 0.26917 0.51031 0.23490 0.51279 0.26939 0.50369 0.22181 0.51602 0.27199 0.51384 0.27555 0.50553 0.20539 0.50891 0.21862 0.51679 0.23825 0.50149 0.17496 0.48059 0.16830 0.1489 -0.5689 -3.7723 3.8179 -184.1500 -146.5935 -160.6852 -11.5128 15.3901 -0.7906 -20.3405 17.2161 3.1244 -11.5128 15.3901 -0.7906 -272.5366 -14.5352 -12.7563 -69.3603 42.4435 -53.7797 -32.7362 -5.3821 -2.9640 8.1288 -18143.7393 -2101.4404 -896.9668 540.3847 110.3703 962.1069 -102.1585 -23.1134 -147.6392 -3162.3570 -3016.9900 -521.4958 -79.5137 -2.1974 343.0130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1423999999998 AuxInfo=1/0/N:14,15,11,12,19,20,16,17,18,13,22,23,21,1,2,7,10,9,8,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:38ClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s6;s6;s3;s11;s12;s13;s13;s7;s16s18;s17s18;s7s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371404 0.000000 11.041875 8.898380 0.000000 11.675811 10.164778 1.639578 0.000000 11.566432 8.851859 1.629181 2.839953 0.000000 11.559176 9.070128 1.868988 2.946772 2.777848 0.000000 4.999041 5.081207 6.087791 6.684796 6.784595 6.753166 0.000000 4.508208 2.681734 7.112563 8.124820 7.412216 7.520934 2.399488 0.000000 2.684380 4.502122 8.365986 8.999735 8.949898 8.937041 2.317337 2.438418 0.000000 2.691158 2.688977 9.521421 10.465122 9.812974 9.903188 4.112026 2.424284 2.421255 0.000000 12.812387 9.867689 2.796088 3.810423 2.981217 1.492292 8.076639 8.606565 10.217076 10.989575 0.000000 11.562140 9.588607 2.809095 3.276636 4.110606 1.488897 6.822904 7.850317 8.976260 10.139274 2.593893 0.000000 9.162838 7.374240 1.884938 2.813409 2.863002 2.890800 4.204768 5.350292 6.484440 7.727485 4.165955 3.410498 0.000000 14.061105 11.273683 3.341944 3.800299 3.402500 2.613130 9.200158 9.918016 11.420418 12.327689 1.547127 3.414025 5.077166 0.000000 12.743858 11.082635 3.561805 3.344868 4.883920 2.619996 7.963035 9.225882 10.153068 11.495361 3.279645 1.547516 4.496398 3.417910 0.000000 8.693735 7.792095 2.828699 3.009005 4.018596 3.875865 3.717132 5.437597 6.025849 7.655244 5.264133 3.942039 1.404078 6.019572 4.757372 0.000000 8.474191 6.083061 2.844045 4.107825 3.243222 3.446894 3.771077 4.311720 5.863858 6.734657 4.531407 4.153611 1.403686 5.690174 5.480279 2.467520 0.000000 6.389249 5.555959 4.669998 5.342191 5.401069 5.385251 1.420802 3.037224 3.705939 5.199957 6.703486 5.554983 2.786231 7.793008 6.713856 2.455358 2.444190 0.000000 7.328602 6.978915 4.139573 4.404953 5.162118 5.034640 2.413796 4.434129 4.682533 6.479915 6.444352 5.015549 2.409840 7.333884 5.924930 1.406864 2.830542 1.423045 0.000000 7.068411 5.002947 4.159160 5.225224 4.593286 4.719812 2.505398 2.954183 4.476144 5.364043 5.867537 5.189768 2.423333 7.071973 6.524966 2.851623 1.409215 1.422528 2.467776 0.000000 3.957139 3.943718 7.116603 7.881508 7.639319 7.663124 1.370182 1.375644 1.387880 2.743880 8.899232 7.812959 5.250619 10.123413 9.059622 4.978784 4.519441 2.543972 3.747214 3.117729 0.000000 1.797894 3.926580 9.406376 10.160888 9.867910 9.894470 3.518431 2.710410 1.340176 1.363751 11.102072 9.996657 7.544125 12.372962 11.248451 7.226763 6.756453 4.823879 5.927818 5.347274 2.294116 0.000000 3.920582 1.798984 8.399380 9.457001 8.607905 8.737234 3.571816 1.347904 2.703157 1.354667 9.756674 9.078761 6.671902 11.109879 10.485549 6.784662 5.570467 4.372195 5.752210 4.257124 2.287216 2.263870 0.000000 13.091511 10.035493 3.735543 4.721564 4.023039 2.066543 8.501657 8.909117 10.557132 11.229923 1.108400 2.706530 4.860052 2.199929 3.404928 5.921129 5.096357 7.187884 7.007391 6.331539 9.253909 11.389591 10.000788 0.000000 12.627293 9.337030 2.949912 4.238021 2.569506 2.094013 7.995773 8.280958 10.068653 10.655570 1.104034 3.451921 4.192488 2.170469 4.317220 5.458108 4.283647 6.636217 6.560278 5.627880 8.709740 10.874721 9.374333 1.781955 0.000000 11.678499 9.498016 3.714401 4.368658 4.834629 2.070020 7.157342 7.954909 9.178085 10.170307 2.838276 1.108617 4.123203 3.857021 2.191621 4.723337 4.581914 5.973641 5.625006 5.512292 8.020319 10.111028 9.102084 2.508520 3.654367 0.000000 10.597988 9.007953 2.828383 3.205030 4.311299 2.094249 5.864085 7.077760 8.015130 9.320522 3.477895 1.107684 2.828074 4.352417 2.181587 3.084076 3.648504 4.650389 4.038157 4.490899 6.909685 9.082244 8.332247 3.685200 4.167571 1.769156 0.000000 14.434919 11.937038 3.784310 3.873300 4.212099 2.944578 9.541966 10.441274 11.786699 12.835845 2.220646 3.252778 5.470295 1.101311 2.789049 6.219140 6.245828 8.153769 7.552916 7.580402 10.538893 12.795120 11.664572 2.580483 3.110014 3.704129 4.238562 0.000000 13.937658 11.280775 2.959049 3.237279 2.813554 2.913130 9.021016 9.834453 11.275409 12.258608 2.192269 3.851677 4.822112 1.103807 3.832133 5.719003 5.532649 7.600387 7.074185 6.930762 9.988853 12.261659 11.055110 3.114177 2.517286 4.515739 4.611668 1.790691 0.000000 14.894767 11.807847 4.307505 4.848440 4.061832 3.523949 10.100860 10.647839 12.279942 13.044814 2.174624 4.366149 6.016314 1.105991 4.377285 7.042071 6.483959 8.698761 8.331520 7.870997 10.954618 13.175784 11.788314 2.527369 2.473848 4.632287 5.351155 1.788515 1.782464 0.000000 12.832241 11.345412 3.219944 2.549119 4.558354 2.882759 7.945154 9.367431 10.201426 11.664944 3.565158 2.195587 4.322318 3.408314 1.103050 4.459544 5.487267 6.666866 5.729591 6.566971 9.123102 11.354390 10.671454 3.985928 4.518862 3.109435 2.583436 2.800476 3.507335 4.444414 0.000000 13.704916 11.761407 4.162962 4.043427 5.239170 2.989199 8.937148 10.056883 11.117986 12.347189 3.131850 2.211280 5.333443 2.998661 1.103073 5.751300 6.217725 7.662391 6.947986 7.343674 9.985381 12.173731 11.289203 3.071121 4.233678 2.520447 3.108245 2.164955 3.630854 3.783105 1.796987 0.000000 12.698697 11.401361 4.427090 4.081820 5.860126 3.525321 8.070236 9.455258 10.178147 11.623583 4.299296 2.175400 5.048163 4.499812 1.106352 5.066550 6.037802 6.933844 6.083061 6.917628 9.181891 11.292850 10.698251 4.282036 5.328986 2.549160 2.445866 3.798931 4.928656 5.419072 1.792073 1.782063 0.000000 9.496886 8.878240 2.922887 2.485745 4.269610 4.048311 4.605455 6.482537 6.868882 8.639528 5.401327 3.927982 2.169427 5.908169 4.385559 1.094847 3.448402 3.460182 2.193022 3.945787 5.924237 8.120740 7.825482 6.099793 5.749299 4.848299 3.122913 5.956130 5.544792 6.980567 3.896683 5.410566 4.637137 0.000000 9.133981 6.087528 2.958295 4.471523 2.900995 3.300531 4.676507 4.760582 6.611050 7.158813 4.074897 4.294225 2.173863 5.310934 5.679507 3.451494 1.094144 3.442412 3.924408 2.179481 5.230557 7.367396 5.897727 4.610948 3.605427 4.601280 4.052175 6.011035 5.211475 5.962428 5.761130 6.253822 6.360303 4.338070 0.000000 7.138188 7.583375 4.996643 4.971091 6.099343 5.909421 2.620115 4.935250 4.623341 6.704481 7.350172 5.709226 3.407256 8.151232 6.439015 2.168515 3.927287 2.189548 1.096776 3.461100 3.981297 5.944293 6.177130 7.902148 7.546327 6.336976 4.672973 8.271213 7.868791 9.186128 6.185349 7.510128 6.451441 2.527170 5.021111 0.000000 6.652587 3.954889 5.024240 6.217266 5.234877 5.429345 2.758670 2.234735 4.239391 4.641383 6.439901 5.975276 3.420708 7.731720 7.390934 3.941939 2.180648 2.179503 3.452502 1.090412 2.857148 4.868777 3.416172 6.819459 6.072182 6.156468 5.349703 8.315267 7.640543 8.438814 7.511508 8.146466 7.793916 5.036134 2.525990 4.357583 0.000000 4.871813 5.917080 6.561778 6.931330 7.387414 7.296250 1.025346 3.262793 2.348516 4.558524 8.683186 7.221696 4.713766 9.724633 8.224147 3.935974 4.534516 2.090415 2.531289 3.394511 1.996316 3.681279 4.282302 9.125596 8.692165 7.612073 6.195535 9.980789 9.514830 10.677731 8.146641 9.250873 8.231613 4.644740 5.516318 2.283601 3.767558 0.000000 0.4641051 0.0670620 0.0623593 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= 260 260 260 261 261 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80725 LenC2= 12294 LenP2D= 37173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.66D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2244.36134195471 -2243.85197730961 0.509364645104 -2244.43692451893 -0.584947209320 -2241.24371251368 3.193212005242 -2244.88827656104 -3.644564047355 -2244.97009085773 -0.081814296688 -2245.06833315494 -0.098242297211 -2245.07511540161 -0.006782246672 -2245.07641889132 -0.001303489714 -2245.07677169551 -0.000352804185 -2245.07679602026 -0.000024324754 -2245.07679957951 -0.000003559244 -2245.07680218711 -0.000002607600 -2245.07680229802 -0.000000110913 -2245.07680264928 -0.000000351261 -2245.07680311300 -0.000000463715 -2245.07680314831 -0.000000035314 -2245.07680314933 -0.000000001019 -2245.07680314984 -0.000000000509 -2245.07680314983 0.000000000005 -2245.07680314985 -0.000000000014 -2245.07680315 21 2.238883085265e+03 -9.894968375927e+03 3.109277313709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85706526e-02 -2.23812113e-01 -1.48414282e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 16 8 8 7 7 7 7 7 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 0.032639263 -0.021835679 -0.007511470 0.004423196 0.038618073 0.008793094 0.064948153 0.044471876 -0.087762131 -0.103358746 -0.146718215 -0.025605139 -0.013852065 0.090005484 0.157824356 -0.007044683 0.037561710 -0.037625105 0.002094943 0.009982633 0.002629420 -0.000045237 -0.004303373 -0.000613038 -0.003076662 0.003808802 0.001184624 -0.001178566 0.001112724 0.000417953 0.007938799 0.009904973 0.012539899 0.012991099 -0.001573274 -0.002546487 0.050726672 -0.016952646 -0.011058138 -0.010078091 -0.003594457 0.000864152 -0.011624928 -0.010222906 -0.000330595 -0.013916185 -0.011826945 -0.003982337 -0.001061348 0.011787548 0.004675274 0.015894641 -0.018524096 -0.006640770 0.002548596 0.003360672 0.001889925 0.005281257 0.015555515 0.005344531 0.015947253 -0.003398045 -0.002205817 -0.048121645 0.029412759 0.010349137 -0.007349831 -0.056596419 -0.012938945 0.003640190 -0.005948120 0.001434700 -0.003556529 -0.002825691 -0.006847702 0.001500109 -0.002394417 0.007009276 -0.003428916 0.001378048 -0.000098753 -0.001763103 0.003192242 0.001781184 0.001731853 -0.002399646 0.003344297 -0.002531187 0.006740357 0.000933460 0.001930821 0.001619881 -0.000631301 0.000744507 -0.000645686 -0.004828295 0.002209256 -0.000449864 -0.008407224 0.000663187 0.002783169 0.000952295 -0.000952719 -0.001110579 -0.000539221 0.002032476 -0.004414576 -0.001545460 -0.000667253 -0.005316218 -0.002095340 0.003721422 0.009754385 0.001845690 0.157824356 0.029475175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2245.15834868539 -2245.15838747719 -0.000038791806 -2245.15837480171 0.000012675479 -2245.15838850129 -0.000013699579 -2245.15838894868 -0.000000447385 -2245.15838904947 -0.000000100790 -2245.15838906133 -0.000000011866 -2245.15838906263 -0.000000001297 -2245.15838906269 -0.000000000058 -2245.15838906271 -0.000000000020 -2245.15838906 10 2.237288479476e+03 -9.774924826736e+03 3.050538937974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737583 -100.736459 -88.300386 -18.765183 -18.764047 -14.095071 -14.061273 -14.060733 -14.058761 -14.040539 -10.070518 -10.068244 -10.067186 -10.000679 -9.968517 -9.951501 -9.950639 -9.949253 -9.948883 -9.941476 -9.940042 -9.892237 -9.888470 -9.216547 -9.215415 -7.891214 -7.042703 -7.041595 -7.029106 -7.027967 -7.027240 -7.026095 -5.910928 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1.484408 1.583073 5.081817 5.134230 5.192729 5.838191 5.850493 5.858395 5.868682 5.873298 5.879020 7.426961 8.755632 8.859582 22.256204 22.370944 22.379957 22.385607 22.473256 22.514778 22.533559 22.542617 22.593994 22.608928 22.647482 22.683129 22.745172 31.416382 31.447214 31.451606 31.466113 31.489501 41.443378 41.451382 191.674003 217.652811 217.774447 137.016742 137.016753 121.098186 29.118817 29.118808 22.044245 22.044835 22.044519 22.045009 22.048764 15.956904 15.956582 15.956776 15.957061 15.953117 15.954451 15.954434 15.954330 15.959336 15.959477 15.953943 15.956882 15.956914 21.398148 21.398144 18.407667 20.478337 20.478319 20.497031 20.497039 20.499086 20.499113 17.470047 17.475499 17.477001 1.821157 2.543166 1.953456 2.149089 2.840222 2.093812 1.917964 1.626387 2.753497 2.863869 1.853765 1.629552 1.433307 2.012214 1.734392 2.097434 2.237902 1.615884 1.813144 1.429604 1.689056 1.757594 1.458534 1.576040 1.553950 1.203737 1.883331 2.017675 1.599333 1.452638 1.357816 1.938770 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2.237288479476D+03 PT5388.200S 2018-04-20T15:58:17.000+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 Cl Cl S O O N N N N N 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 0.107807 0.107324 1.088286 -0.556350 -0.553659 -0.383073 -0.421256 -0.048112 -0.031166 0.083824 -0.332683 -0.331989 -0.109890 -0.657674 -0.663823 -0.241955 -0.210771 0.495986 -0.447084 -0.294912 0.128389 -0.274338 -0.238272 0.216238 0.252982 0.224654 0.225713 0.214933 0.254794 0.217820 0.274496 0.211993 0.210606 0.289077 0.272469 0.244958 0.323545 0.351111 0.00000 -14.09507 -14.06127 -14.06073 -14.05876 -14.04054 -10.07052 -10.06824 -10.06719 -10.00068 -9.96852 -9.95150 -9.95064 -9.94925 -9.94888 -9.94148 -9.94004 -9.89224 -9.88847 -9.21655 -9.21541 -7.89121 -7.04270 -7.04159 -7.02911 -7.02797 -7.02724 -7.02610 -5.91093 -5.90957 -5.90840 -1.01274 -0.97375 -0.94222 -0.89977 -0.87795 -0.87255 -0.84561 -0.81907 -0.80290 -0.79983 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74387 1.22396 0.97524 1.00930 1.10331 0.90345 1.78933 1.79687 1.80068 0.22798 0.22739 0.22757 0.75622 0.85260 0.89551 0.67657 0.81666 0.92590 0.74387 1.22396 0.97528 1.00920 1.10384 0.90281 1.80413 1.78296 1.79979 0.22669 0.22861 0.22765 0.94679 0.67327 0.88409 0.94409 0.56820 0.90987 0.74106 1.22733 0.97849 1.00434 1.14056 0.60241 1.79756 1.79600 1.79646 0.20944 0.20875 0.20926 0.70250 0.69198 0.69119 0.51460 0.35478 0.40619 1.13285 0.85891 0.97800 1.01188 1.13249 0.92431 1.20528 0.45309 0.34261 0.49500 1.13286 0.85889 0.97945 1.01902 1.23795 1.09630 0.92745 0.50960 0.42883 0.34069 1.15971 0.83060 0.84883 0.79683 1.16444 0.89732 0.85160 0.42627 0.20623 0.13733 1.15909 0.83116 0.82418 0.74045 0.96940 1.01711 1.14789 0.07937 0.21182 0.42573 1.15969 0.83034 0.88561 0.71909 1.06448 0.97340 0.91499 0.12442 0.05516 0.28753 1.15972 0.83034 0.88667 0.72589 0.91083 1.11512 0.91682 -0.12627 0.29115 0.29492 1.15977 0.83030 0.89333 0.71751 1.10505 0.93057 0.89515 0.17121 -0.07650 0.25074 1.17436 0.81429 0.73664 0.61804 0.85375 0.81191 0.95491 0.08220 0.11136 0.18297 1.17436 0.81426 0.73567 0.60982 0.91755 0.92178 0.77953 0.12616 0.18402 0.07554 1.17443 0.81389 0.74831 0.58125 0.80336 0.92489 0.84647 -0.04217 -0.04122 0.24807 1.17424 0.81440 0.72626 0.68680 0.85832 0.92625 0.92900 0.12064 0.20227 0.21503 1.17424 0.81439 0.72592 0.68408 0.87222 0.91430 0.92628 0.13288 0.19692 0.21265 1.17438 0.81404 0.75482 0.54927 0.94412 0.91203 0.75875 0.05810 0.07982 0.19734 1.17439 0.81399 0.75558 0.55923 0.90800 0.94120 0.76119 -0.05358 0.16570 0.20115 1.17440 0.81409 0.76707 0.31875 0.81609 0.93451 0.81668 -0.08930 -0.19238 0.16179 1.17434 0.81409 0.74765 0.56653 0.90874 0.91502 0.80340 0.08954 0.16746 0.24969 1.17434 0.81404 0.75340 0.56046 0.94977 0.90059 0.77673 0.06250 0.09570 0.21521 1.17439 0.81429 0.78628 0.23060 0.87325 0.86818 0.80404 0.01368 0.13422 0.17885 1.17442 0.81425 0.77489 0.50178 0.86271 0.86719 0.79679 0.10467 0.16331 0.20723 1.17442 0.81422 0.77703 0.49071 0.89431 0.84000 0.79243 0.24254 0.01157 0.19720 0.50977 0.27005 0.51064 0.23048 0.51014 0.25448 0.51409 0.25691 0.51347 0.26361 0.50745 0.23638 0.50838 0.27553 0.50468 0.23124 0.51295 0.27567 0.50861 0.27927 0.50445 0.19502 0.50762 0.21367 0.51322 0.24595 0.50419 0.17136 0.48596 0.16317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O N N N N N 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 0.047587 0.044914 0.927106 -0.534436 -0.531035 -0.319158 -0.406213 -0.014703 -0.005199 0.122871 -0.340424 -0.338665 -0.057278 -0.653202 -0.653882 -0.242664 -0.226860 0.478301 -0.436445 -0.302739 0.122210 -0.267239 -0.234440 0.220187 0.258874 0.235378 0.228996 0.222925 0.256172 0.216088 0.264080 0.211385 0.212116 0.300534 0.278710 0.240825 0.324448 0.350875 0.00000 -3.14224919e-01 -1.73866511e-01 -1.78750170e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7987 -0.4419 -4.5434 4.6342 -187.9130 -148.9308 -160.7685 -13.5964 17.3322 -1.1618 -22.0422 16.9400 5.1022 -13.5964 17.3322 -1.1618 -362.6433 -6.9713 -30.7618 -82.6179 59.9834 -75.1130 -44.7710 -4.7093 -9.9503 4.6749 -19317.7749 -2162.7966 -985.2245 599.2478 21.5267 997.1130 -133.0928 -137.0275 -183.7259 -3359.9499 -3168.7490 -545.8341 -111.6680 -39.3191 359.5830 0 -2245.1583891 6.454E-9 7.609E-5 -16.3878479,12.594461,3.7933869,-10.1086054,12.8860307,-0.8637631 C01 [X(C13H15Cl2N5O2S1)] -0.3142249 -0.1738665 -1.7875017 @ -0.000052907 0.000045282 -0.000026953 -0.000003818 -0.000025724 -0.000124726 -0.000145245 -0.000003012 -0.000224103 0.000017754 0.000027211 0.000057144 -0.000019669 0.000070331 0.000113848 -0.000031023 -0.000016819 0.000037775 0.000216758 0.000002218 0.000030255 -0.000043401 0.000026867 -0.000093347 0.000043873 -0.000006454 -0.000025800 0.000053291 0.000065591 -0.000188449 0.000008666 -0.000016851 0.000020539 0.000068882 0.000015119 0.000058443 0.000244241 -0.000054823 -0.000072593 0.000056712 0.000004778 -0.000012364 -0.000007953 0.000008262 0.000003720 -0.000127514 0.000014732 0.000004135 -0.000114293 0.000079836 0.000047046 -0.000168445 0.000140417 0.000035961 0.000083465 -0.000055615 -0.000014899 0.000168675 -0.000134095 -0.000040390 -0.000112675 0.000018112 -0.000103664 0.000016680 -0.000116659 0.000101731 -0.000084649 -0.000055770 0.000378219 0.000006530 -0.000009251 0.000009556 0.000002383 -0.000000109 -0.000012874 -0.000001135 -0.000013754 0.000007371 -0.000016587 0.000004292 -0.000016596 -0.000016975 -0.000019468 -0.000021558 -0.000009202 -0.000007924 0.000006583 -0.000001689 0.000011126 -0.000005617 -0.000017636 -0.000022579 0.000004226 -0.000037067 0.000022634 0.000003526 0.000008723 -0.000022639 0.000036858 0.000007458 -0.000000829 0.000014946 0.000008440 -0.000007800 -0.000007918 -0.000006241 0.000003065 0.000002251 0.000019757 0.000018799 0.000000469 -0.000014161 0.000011504 0.000017249 361.1423999999998 AuxInfo=1/0/N:14,15,11,12,19,20,16,17,18,13,22,23,21,1,2,7,10,9,8,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:38ClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s6;s6;s3;s11;s12;s13;s13;s7;s16s18;s17s18;s7s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000298965 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H15Cl2N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.1423999999998 0 1 AuxInfo=1/0/N:14,15,11,12,19,20,16,17,18,13,22,23,21,1,2,7,10,9,8,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:38ClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s6;s6;s3;s11;s12;s13;s13;s7;s16s18;s17s18;s7s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13839.inp" -scrdir="/scratch/" chk=000298965-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 000298965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 32 16 16 14 14 14 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000383 0.000103 0.110178 0.027567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2241.9390283145 284 648 284 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1423999999998 AuxInfo=1/0/N:14,15,11,12,19,20,16,17,18,13,22,23,21,1,2,7,10,9,8,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:38ClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s6;s6;s3;s11;s12;s13;s13;s7;s16s18;s17s18;s7s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371404 0.000000 11.041875 8.898380 0.000000 11.675811 10.164778 1.639578 0.000000 11.566432 8.851859 1.629180 2.839953 0.000000 11.559176 9.070128 1.868988 2.946773 2.777848 0.000000 4.999041 5.081207 6.087792 6.684796 6.784595 6.753166 0.000000 4.508208 2.681734 7.112563 8.124819 7.412216 7.520934 2.399488 0.000000 2.684380 4.502122 8.365987 8.999735 8.949898 8.937041 2.317337 2.438418 0.000000 2.691158 2.688977 9.521421 10.465122 9.812974 9.903188 4.112026 2.424284 2.421255 0.000000 12.812387 9.867689 2.796087 3.810423 2.981216 1.492292 8.076639 8.606564 10.217076 10.989575 0.000000 11.562140 9.588607 2.809095 3.276637 4.110606 1.488897 6.822904 7.850317 8.976260 10.139274 2.593894 0.000000 9.162838 7.374240 1.884939 2.813409 2.863002 2.890800 4.204768 5.350292 6.484440 7.727485 4.165955 3.410498 0.000000 14.061105 11.273683 3.341944 3.800299 3.402500 2.613130 9.200159 9.918016 11.420419 12.327690 1.547127 3.414025 5.077166 0.000000 12.743858 11.082636 3.561806 3.344869 4.883919 2.619996 7.963035 9.225882 10.153068 11.495361 3.279646 1.547517 4.496398 3.417911 0.000000 8.693735 7.792096 2.828699 3.009005 4.018595 3.875865 3.717132 5.437597 6.025849 7.655244 5.264133 3.942038 1.404078 6.019573 4.757372 0.000000 8.474191 6.083061 2.844045 4.107825 3.243223 3.446894 3.771077 4.311719 5.863858 6.734657 4.531407 4.153611 1.403686 5.690175 5.480280 2.467520 0.000000 6.389249 5.555958 4.669999 5.342191 5.401069 5.385251 1.420802 3.037224 3.705939 5.199957 6.703486 5.554983 2.786231 7.793008 6.713856 2.455359 2.444190 0.000000 7.328602 6.978914 4.139573 4.404954 5.162118 5.034641 2.413796 4.434129 4.682532 6.479914 6.444352 5.015549 2.409840 7.333885 5.924930 1.406865 2.830541 1.423045 0.000000 7.068410 5.002946 4.159161 5.225224 4.593286 4.719813 2.505397 2.954183 4.476143 5.364042 5.867538 5.189768 2.423333 7.071974 6.524966 2.851623 1.409216 1.422527 2.467776 0.000000 3.957139 3.943718 7.116603 7.881508 7.639319 7.663124 1.370181 1.375645 1.387880 2.743880 8.899232 7.812959 5.250619 10.123413 9.059622 4.978784 4.519441 2.543971 3.747213 3.117728 0.000000 1.797893 3.926580 9.406377 10.160889 9.867910 9.894471 3.518431 2.710411 1.340176 1.363751 11.102072 9.996658 7.544125 12.372963 11.248452 7.226764 6.756453 4.823880 5.927818 5.347274 2.294116 0.000000 3.920581 1.798984 8.399381 9.457001 8.607906 8.737235 3.571816 1.347904 2.703157 1.354667 9.756674 9.078762 6.671903 11.109880 10.485550 6.784663 5.570468 4.372195 5.752210 4.257124 2.287216 2.263869 0.000000 13.091510 10.035493 3.735542 4.721564 4.023038 2.066542 8.501657 8.909116 10.557131 11.229923 1.108401 2.706530 4.860051 2.199929 3.404928 5.921129 5.096357 7.187883 7.007391 6.331539 9.253908 11.389591 10.000788 0.000000 12.627293 9.337030 2.949911 4.238021 2.569506 2.094013 7.995774 8.280957 10.068653 10.655570 1.104034 3.451922 4.192488 2.170469 4.317220 5.458109 4.283647 6.636217 6.560279 5.627880 8.709740 10.874721 9.374333 1.781954 0.000000 11.678499 9.498016 3.714401 4.368658 4.834629 2.070019 7.157342 7.954909 9.178085 10.170307 2.838276 1.108617 4.123202 3.857021 2.191621 4.723337 4.581914 5.973641 5.625006 5.512293 8.020319 10.111028 9.102085 2.508520 3.654367 0.000000 10.597988 9.007953 2.828384 3.205030 4.311299 2.094249 5.864085 7.077760 8.015130 9.320522 3.477895 1.107684 2.828074 4.352418 2.181587 3.084077 3.648504 4.650389 4.038158 4.490900 6.909685 9.082244 8.332247 3.685200 4.167571 1.769156 0.000000 14.434919 11.937038 3.784310 3.873300 4.212098 2.944578 9.541966 10.441273 11.786699 12.835845 2.220645 3.252779 5.470295 1.101311 2.789049 6.219140 6.245828 8.153769 7.552917 7.580402 10.538893 12.795121 11.664573 2.580483 3.110014 3.704129 4.238563 0.000000 13.937658 11.280775 2.959049 3.237280 2.813554 2.913130 9.021016 9.834453 11.275409 12.258608 2.192268 3.851677 4.822112 1.103807 3.832133 5.719003 5.532649 7.600388 7.074186 6.930763 9.988853 12.261660 11.055111 3.114177 2.517286 4.515739 4.611669 1.790690 0.000000 14.894768 11.807847 4.307504 4.848440 4.061832 3.523949 10.100861 10.647839 12.279942 13.044815 2.174624 4.366149 6.016314 1.105990 4.377285 7.042072 6.483959 8.698761 8.331521 7.870998 10.954618 13.175785 11.788315 2.527369 2.473848 4.632287 5.351156 1.788515 1.782464 0.000000 12.832241 11.345411 3.219944 2.549118 4.558353 2.882758 7.945154 9.367431 10.201426 11.664944 3.565158 2.195587 4.322318 3.408314 1.103050 4.459543 5.487266 6.666866 5.729591 6.566971 9.123101 11.354390 10.671454 3.985928 4.518862 3.109434 2.583436 2.800477 3.507335 4.444414 0.000000 13.704916 11.761407 4.162962 4.043427 5.239169 2.989198 8.937148 10.056882 11.117986 12.347189 3.131850 2.211280 5.333442 2.998661 1.103073 5.751300 6.217725 7.662391 6.947987 7.343674 9.985380 12.173731 11.289204 3.071121 4.233678 2.520447 3.108245 2.164955 3.630854 3.783105 1.796987 0.000000 12.698696 11.401361 4.427090 4.081820 5.860125 3.525320 8.070236 9.455257 10.178147 11.623582 4.299296 2.175400 5.048163 4.499813 1.106352 5.066550 6.037802 6.933843 6.083061 6.917628 9.181891 11.292851 10.698252 4.282036 5.328986 2.549160 2.445866 3.798931 4.928656 5.419072 1.792074 1.782063 0.000000 9.496886 8.878240 2.922888 2.485745 4.269609 4.048311 4.605455 6.482537 6.868883 8.639528 5.401327 3.927981 2.169427 5.908170 4.385559 1.094847 3.448402 3.460182 2.193022 3.945788 5.924236 8.120741 7.825483 6.099793 5.749299 4.848299 3.122913 5.956130 5.544792 6.980567 3.896683 5.410566 4.637137 0.000000 9.133981 6.087529 2.958295 4.471523 2.900995 3.300531 4.676507 4.760581 6.611050 7.158813 4.074897 4.294226 2.173863 5.310935 5.679507 3.451494 1.094144 3.442412 3.924408 2.179482 5.230557 7.367397 5.897728 4.610948 3.605427 4.601280 4.052175 6.011035 5.211475 5.962428 5.761130 6.253822 6.360303 4.338070 0.000000 7.138188 7.583375 4.996644 4.971091 6.099343 5.909421 2.620115 4.935250 4.623341 6.704481 7.350172 5.709226 3.407256 8.151233 6.439015 2.168515 3.927287 2.189548 1.096776 3.461100 3.981297 5.944294 6.177130 7.902147 7.546327 6.336976 4.672973 8.271213 7.868791 9.186128 6.185349 7.510127 6.451441 2.527170 5.021111 0.000000 6.652587 3.954889 5.024240 6.217266 5.234877 5.429345 2.758670 2.234735 4.239390 4.641383 6.439902 5.975276 3.420709 7.731721 7.390934 3.941940 2.180648 2.179503 3.452502 1.090412 2.857147 4.868778 3.416173 6.819458 6.072182 6.156468 5.349703 8.315267 7.640543 8.438815 7.511508 8.146466 7.793917 5.036134 2.525990 4.357583 0.000000 4.871812 5.917080 6.561779 6.931331 7.387415 7.296251 1.025346 3.262793 2.348516 4.558523 8.683186 7.221696 4.713767 9.724634 8.224148 3.935975 4.534516 2.090415 2.531289 3.394511 1.996316 3.681279 4.282302 9.125596 8.692165 7.612074 6.195536 9.980790 9.514830 10.677731 8.146641 9.250873 8.231614 4.644741 5.516318 2.283601 3.767558 0.000000 C13H15Cl2N5O2S 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 0 361.1423999999998 AuxInfo=1/0/N:14,15,11,12,19,20,16,17,18,13,22,23,21,1,2,7,10,9,8,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(18,19)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,21.1,22.1/rA:38ClClSO1O1NNN2N2N2CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s6;s6;s3;s11;s12;s13;s13;s7;s16s18;s17s18;s7s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4641052 0.0670620 0.0623593 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= 16290 NPrTT= 80725 LenC2= 12294 LenP2D= 37173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.66D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2244.40499813518 -2242.14600367608 2.258994459104 -2242.02942645292 0.116577223163 -2242.91035365954 -0.880927206619 -2244.48569786432 -1.575344204789 -2244.88437985418 -0.398681989858 -2245.09221953448 -0.207839680296 -2245.14233874668 -0.050119212203 -2245.15353451763 -0.011195770945 -2245.15723068381 -0.003696166184 -2245.15831642013 -0.001085736320 -2245.15838844354 -0.000072023407 -2245.15839772671 -0.000009283173 -2245.15840788904 -0.000010162333 -2245.15841472967 -0.000006840628 -2245.15841797575 -0.000003246081 -2245.15837203803 0.000045937722 -2245.15837233832 -0.000000300287 -2245.15837182795 0.000000510362 -2245.15837267078 -0.000000842821 -2245.15837279080 -0.000000120022 -2245.15837279625 -0.000000005457 -2245.15837279714 -0.000000000889 -2245.15837279731 -0.000000000168 -2245.15837279732 -0.000000000011 -2245.15837280 25 2.237288548910e+03 -9.774925162952e+03 3.050539212930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516663. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 8.23D+02 1.70D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.79D+02 4.39D+00. 114 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.38D+00 1.77D-01. 114 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.46D-03 5.89D-03. 91 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 8.95D-07 7.37D-05. 21 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 7.04D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.00D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 571 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.124 8.974 237.094 -7.605 0.320 136.593 627.126 -5.237 553.556 -38.103 6.787 265.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3764.900S 2018-04-20T16:14:09.000+02:00 -100.73756 -100.73646 -88.30039 -18.76519 -18.76405 -14.09507 -14.06127 -14.06073 -14.05876 -14.04056 -10.07051 -10.06823 -10.06718 -10.00068 -9.96851 -9.95150 -9.95064 -9.94925 -9.94888 -9.94148 -9.94004 -9.89223 -9.88847 -9.21652 -9.21542 -7.89122 -7.04268 -7.04159 -7.02908 -7.02797 -7.02722 -7.02610 -5.91093 -5.90957 -5.90840 -1.01274 -0.97375 -0.94222 -0.89976 -0.87795 -0.87255 -0.84562 -0.81907 -0.80290 -0.79982 -0.73907 -0.72109 -0.70383 -0.68338 -0.65911 -0.64358 -0.62545 -0.60185 -0.58486 -0.58261 -0.56440 -0.53530 -0.53468 -0.51094 -0.48151 -0.47150 -0.46297 -0.45758 -0.44271 -0.43344 -0.42965 -0.42185 -0.41573 -0.41023 -0.40165 -0.39390 -0.39062 -0.38541 -0.38009 -0.37574 -0.36434 -0.35964 -0.35457 -0.35007 -0.34342 -0.32908 -0.32208 -0.31346 -0.30399 -0.30300 -0.29700 -0.29273 -0.28958 -0.26835 -0.26711 -0.26300 -0.25691 -0.24702 -0.24322 -0.23853 -0.23704 -0.20528 -0.12029 -0.11640 -0.08846 -0.07762 -0.06983 -0.05495 -0.02322 -0.01789 -0.00938 0.01026 0.01995 0.03287 0.06822 0.07001 0.08059 0.08343 0.09416 0.10956 0.11144 0.12120 0.12296 0.12754 0.13225 0.13570 0.14181 0.14860 0.15190 0.16035 0.16072 0.16902 0.17175 0.18505 0.19410 0.19442 0.19577 0.20159 0.20736 0.21469 0.22175 0.22668 0.23384 0.24411 0.24790 0.25443 0.26192 0.27785 0.28025 0.28419 0.29021 0.29404 0.29774 0.30187 0.30756 0.30873 0.31195 0.31763 0.31856 0.32968 0.33842 0.34147 0.34878 0.35081 0.36346 0.36603 0.36880 0.37330 0.38140 0.38262 0.39617 0.40002 0.41236 0.41819 0.43619 0.44371 0.45349 0.45604 0.48264 0.49275 0.49744 0.50361 0.51503 0.52861 0.53430 0.53784 0.56578 0.56866 0.57659 0.58423 0.58557 0.59435 0.61202 0.61519 0.62463 0.63318 0.66027 0.66172 0.67423 0.68360 0.68583 0.68812 0.69679 0.70104 0.70812 0.71534 0.74483 0.74893 0.75442 0.76436 0.76757 0.78290 0.81074 0.82295 0.82893 0.84417 0.85186 0.86293 0.87379 0.88259 0.90686 0.92599 0.94172 0.94968 0.97122 0.98363 0.99971 1.01940 1.02411 1.03947 1.05540 1.06066 1.08362 1.09328 1.11733 1.11900 1.12028 1.14025 1.15710 1.16321 1.18432 1.21595 1.24631 1.27478 1.28718 1.32760 1.34347 1.35259 1.38736 1.41183 1.42721 1.47546 1.48440 1.58307 5.08180 5.13424 5.19273 5.83820 5.85050 5.85838 5.86869 5.87329 5.87902 7.42696 8.75564 8.85959 22.25620 22.37095 22.37996 22.38561 22.47326 22.51478 22.53356 22.54262 22.59399 22.60893 22.64748 22.68313 22.74517 31.41638 31.44722 31.45159 31.46612 31.48950 41.44337 41.45138 191.67400 217.65282 217.77446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl S O O N N N N N 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 0.047653 0.044794 0.927093 -0.534454 -0.530982 -0.319138 -0.406210 -0.014810 -0.005315 0.122754 -0.340545 -0.338745 -0.057101 -0.653299 -0.653797 -0.242541 -0.227145 0.478250 -0.436475 -0.302702 0.122278 -0.267247 -0.234113 0.220239 0.258910 0.235393 0.229031 0.222939 0.256212 0.216113 0.264065 0.211387 0.212101 0.300514 0.278737 0.240820 0.324456 0.350880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O O N N N N N C C C C C C C C C C C C C 0.047653 0.044794 0.927093 -0.534454 -0.530982 -0.319138 -0.055330 -0.014810 -0.005315 0.122754 0.138604 0.125680 -0.057101 0.041965 0.033756 0.057973 0.051592 0.478250 -0.195655 0.021754 0.122278 -0.267247 -0.234113 0.00000 3.27891543e-01 -7.40064582e-01 1.63375940e+00 4.06123918e+02 8.97444134e+00 2.37094118e+02 -7.60461509e+00 3.19714859e-01 1.36592686e+02 -8.1878 -4.3385 0.0008 0.0011 0.0025 3.6079 11.7002 22.1005 36.5751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4093 21.9653 36.4831 49.7755 53.0814 59.9265 73.9891 104.2466 115.9056 133.3887 144.7213 146.9336 157.9236 168.8345 189.1494 206.4117 212.2177 217.9370 229.4482 250.8686 261.4925 282.2424 311.0304 330.6851 353.7355 380.7348 395.2791 396.6025 412.8730 431.8288 434.8366 446.7267 476.8722 531.5006 576.8740 611.0181 620.3621 637.4790 647.3312 689.8822 724.7743 734.6890 738.7177 756.5034 779.7575 793.1652 794.6115 817.5387 839.1725 844.9313 858.4517 880.7195 900.3565 926.2723 960.0587 974.4815 992.4160 996.7978 1004.0035 1054.0140 1055.3968 1072.3307 1083.8788 1119.3490 1150.5867 1159.9453 1180.1719 1185.5279 1189.6832 1245.0856 1264.0073 1273.7843 1298.3895 1300.7996 1336.9905 1344.2491 1353.7025 1384.0371 1393.7543 1398.4119 1409.0380 1437.0116 1448.2356 1450.5517 1467.6635 1473.8988 1480.9934 1486.0231 1491.8237 1500.6028 1560.9911 1600.0387 1605.1148 2975.8259 2988.7243 2992.4842 2995.7845 3028.7087 3061.1399 3081.0735 3085.7930 3107.6183 3119.8384 3129.3169 3161.6965 3165.0205 3197.5525 3509.7300 6.3064 6.7513 4.1437 7.5770 3.8231 3.7659 2.8436 2.6830 8.0721 7.1376 11.7435 4.4058 4.6929 11.4966 2.6146 13.7989 4.7715 5.6375 2.8019 1.9189 2.6751 2.0399 8.6302 4.2968 4.4639 4.8257 10.5863 3.4206 2.9646 9.4667 6.0584 8.9116 5.9843 2.8550 3.9113 7.2214 11.9762 7.8099 4.2740 8.4535 2.2791 1.9860 1.9009 1.2700 9.6372 7.4466 11.0928 1.5402 6.8706 1.3167 1.5325 13.3222 2.2320 14.1281 7.4103 1.3525 5.0227 1.3455 3.0275 1.9590 2.2732 1.7961 1.7894 1.4417 4.5387 1.8229 3.1237 1.2385 6.2155 3.1633 6.6323 1.2495 1.4589 1.1615 3.6917 1.2012 1.1759 1.2039 1.1937 9.6229 3.2792 1.0758 5.0609 1.0789 1.0454 1.0469 2.7965 1.0467 1.0496 3.0609 4.5403 5.9852 4.6830 1.0598 1.0371 1.0578 1.0428 1.1011 1.0993 1.0980 1.0978 1.1021 1.0996 1.0901 1.0949 1.0916 1.0955 1.0754 0.0004 0.0019 0.0032 0.0111 0.0063 0.0080 0.0092 0.0172 0.0639 0.0748 0.1449 0.0560 0.0690 0.1931 0.0551 0.3464 0.1266 0.1578 0.0869 0.0712 0.1078 0.0957 0.4919 0.2768 0.3291 0.4122 0.9745 0.3170 0.2977 1.0401 0.6749 1.0478 0.8018 0.4752 0.7669 1.5885 2.7156 1.8699 1.0552 2.3705 0.7054 0.6316 0.6112 0.4282 3.4524 2.7602 4.1267 0.6065 2.8507 0.5539 0.6654 6.0884 1.0661 7.1419 4.0242 0.7567 2.9146 0.7877 1.7980 1.2823 1.4919 1.2169 1.2385 1.0643 3.5401 1.4451 2.5634 1.0256 5.1831 2.8892 6.2433 1.1945 1.4491 1.1580 3.8880 1.2789 1.2696 1.3587 1.3662 11.0873 3.8359 1.3089 6.2540 1.3375 1.3268 1.3400 3.6139 1.3619 1.3763 4.0610 6.5183 9.0280 7.1086 5.5296 5.4581 5.5809 5.5140 5.9508 6.0692 6.1413 6.1588 6.2710 6.3058 6.2895 6.4487 6.4429 6.5991 7.8049 1.1768 0.6740 0.3330 1.5767 0.0040 1.5514 0.1677 0.3835 2.0825 1.5297 0.5510 0.7896 0.9030 0.5295 1.1585 1.1819 2.5525 2.7152 9.2443 6.6508 8.9395 3.0432 28.0098 5.5653 1.2251 4.1089 2.9435 23.1524 0.2528 3.8228 9.8890 21.2105 34.3029 37.4468 121.7171 27.3749 0.0287 118.4238 6.4051 22.6377 20.2583 29.8632 32.8553 10.2986 93.7955 10.1535 105.7652 0.6337 53.9604 21.1233 70.7947 4.6841 7.0336 68.9854 45.8468 0.9524 3.1290 2.7855 50.0002 16.5883 45.7959 5.1177 6.3854 31.0573 57.6013 1.6477 54.5365 13.8471 329.4316 98.4561 27.0757 16.5312 33.9665 27.7212 344.5864 5.2002 8.3114 14.6162 55.9217 95.5652 7.6836 13.5400 610.2836 17.9791 3.4298 15.0443 67.7357 9.0035 14.0302 773.8652 923.5942 41.7346 143.4343 20.2605 30.0047 26.4819 27.4445 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