Gaussian 09 GINC-KIMIK2025 CBGUSER 000286377 EM64L-G09RevD.01 27-Mar-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 340.26859999999976 0 1 AuxInfo=1/0/N:25,23,24,19,17,21,22,18,11,10,15,12,9,20,13,16,8,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s8;s9;s10;s8s11;s8;s6s13;s9;s7s14s15;s12;s13;s17s18;s1;s20;s20;s21;s22;s23s24;s10;s10;s11;s11;s15;s17;s18;s19;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23733.inp" -scrdir="/scratch/" chk=000286377.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 000286377 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 2 3 6 20 7 7 14 34 16 9 12 13 10 15 11 26 27 12 28 29 17 14 18 16 16 30 19 31 19 32 33 21 22 23 35 24 36 25 37 25 38 39 1.4393 1.4432 1.7554 1.7186 1.2201 1.2345 1.4042 1.0538 1.4572 1.4405 1.4301 1.3996 1.5067 1.3564 1.5628 1.1048 1.1044 1.5074 1.1043 1.1045 1.3714 1.4545 1.4292 1.4118 1.4455 1.0938 1.427 1.0873 1.38 1.0978 1.0912 1.4004 1.4002 1.3974 1.0987 1.3968 1.0969 1.3991 1.0904 1.4 1.0894 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 14 4 4 5 9 9 12 8 8 10 9 9 9 11 11 26 10 10 10 12 12 28 8 8 11 8 8 14 6 6 13 9 9 16 7 7 14 12 12 19 13 13 19 17 17 18 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 6 20 6 20 20 14 34 34 5 16 16 12 13 13 10 15 15 11 26 27 26 27 27 12 28 29 28 29 29 11 17 17 14 18 18 13 16 16 16 30 30 14 15 15 19 31 31 19 32 32 18 33 33 21 22 22 23 35 35 24 36 36 25 37 37 25 38 38 24 39 39 120.3384 102.0274 111.6068 108.9053 109.6387 102.5309 126.7997 113.6266 113.6474 122.599 118.894 118.4982 111.5138 124.5687 123.8899 108.5328 118.8218 132.6344 105.5704 111.2419 111.2733 111.0309 111.1066 106.6992 105.6157 111.0645 111.0268 111.2774 111.2496 106.6878 108.746 118.99 132.2552 116.3452 115.6698 127.9121 120.2356 121.1563 118.5824 118.9664 122.85 118.1816 122.634 114.6615 122.6792 118.2657 122.1871 119.5442 120.6468 119.8129 119.5401 122.5002 118.0336 119.4648 120.0495 119.8526 120.0922 119.9213 120.5802 119.4963 119.9971 120.0929 119.9101 119.9131 119.869 120.2179 119.8527 120.0333 120.114 120.2236 119.887 119.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 3 3 20 20 2 2 3 3 6 6 1 1 34 34 4 4 5 5 12 12 13 13 9 9 13 13 9 9 12 12 8 8 8 15 15 15 8 8 10 10 9 9 9 26 26 26 27 27 27 10 10 28 28 29 29 8 8 11 11 8 8 18 18 8 8 14 14 6 6 13 13 9 9 30 30 12 12 31 31 13 13 32 32 1 1 22 22 1 1 21 21 20 20 35 35 20 20 36 36 21 21 37 37 22 22 38 38 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 20 20 20 20 20 20 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 34 14 34 14 34 21 22 21 22 21 22 13 16 13 16 14 15 14 15 10 15 10 15 11 17 11 17 14 18 14 18 11 26 27 11 26 27 16 30 16 30 12 28 29 12 28 29 12 28 29 8 17 8 17 8 17 19 31 19 31 6 16 6 16 19 32 19 32 7 15 7 15 7 14 7 14 18 33 18 33 17 33 17 33 23 35 23 35 24 36 24 36 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 39 168.0872 17.1606 -63.68 145.3934 52.4264 -98.5002 -44.6447 134.4874 179.4519 -1.4161 63.8749 -116.9931 60.9136 -120.9562 -148.1649 29.9654 176.8377 -1.3766 -2.1091 179.6766 -1.1089 177.8368 -179.2563 -0.3106 1.5469 -177.5038 179.7093 0.6586 -1.2678 175.8753 -179.1915 -2.0484 0.2309 120.7626 -120.4095 -178.5135 -57.9818 60.8461 1.7692 -178.7586 -179.5896 -0.1174 0.6525 -120.1062 121.3569 -120.017 119.2243 0.6873 121.4018 0.6431 -117.8939 -1.3215 177.5566 119.2983 -61.8236 -121.8803 56.9978 0.7199 -179.9106 -178.0655 1.3039 179.4922 1.3143 2.7563 -175.4216 2.1109 -177.7096 178.8655 -0.9549 3.8624 -178.0656 -177.9771 0.0948 176.5046 -1.7088 -2.9924 178.7942 -0.6102 178.9572 -179.9967 -0.4294 -0.8737 179.5649 178.9472 -0.6142 179.1873 -1.351 0.0573 179.5191 -179.1529 0.8371 -0.0213 179.9688 -0.1068 179.8502 -179.5744 0.3826 0.0348 179.9915 -179.9553 0.0014 0.1207 -179.9309 -179.8361 0.1122 -0.0846 179.967 179.9587 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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= 16653 NPrTT= 85644 LenC2= 14649 LenP2D= 46164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.67D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00486 0.00768 0.00852 0.01176 0.01407 0.01436 0.01535 0.01580 0.01686 0.01719 0.01847 0.01853 0.01941 0.02014 0.02056 0.02076 0.02094 0.02097 0.02099 0.02107 0.02110 0.02113 0.02116 0.02131 0.02164 0.02235 0.02788 0.03822 0.03969 0.04077 0.05617 0.05942 0.06362 0.08286 0.08307 0.08369 0.09980 0.10148 0.10643 0.10836 0.13022 0.13111 0.15917 0.15950 0.15961 0.15997 0.16000 0.16000 0.16008 0.16022 0.16073 0.17564 0.21489 0.21883 0.22012 0.22078 0.22629 0.22671 0.23147 0.23775 0.23819 0.24791 0.24940 0.25021 0.25227 0.25572 0.26024 0.26930 0.30155 0.30291 0.31691 0.32597 0.33159 0.33190 0.33200 0.33215 0.33848 0.34025 0.34094 0.34287 0.34380 0.34650 0.34693 0.34776 0.34894 0.35141 0.36388 0.38139 0.38688 0.39599 0.40177 0.40951 0.40998 0.41531 0.41945 0.43857 0.44771 0.45548 0.45739 0.45834 0.46300 0.47693 0.49209 0.51271 0.52591 0.61912 0.78968 0.90777 0.93650 1.00045 RFO step: Lambda=-2.36440466D-08. 1 2 0.00101869 0.00000054 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D105 D106 D107 D108 D109 3.06484 3.06710 3.80581 3.58739 2.44346 2.48142 2.64010 1.97669 2.76787 2.69912 2.68782 2.69365 2.88146 2.62228 2.98107 2.08955 2.08898 2.88700 2.08978 2.08900 2.64285 2.75011 2.70420 2.72777 2.71444 2.06455 2.71075 2.07061 2.65597 2.06451 2.07012 2.65456 2.65256 2.67230 2.06913 2.67353 2.06884 2.67531 2.06828 2.67378 2.06893 2.06976 2.12152 1.78317 1.92008 1.91683 1.88046 1.81786 2.06973 1.74237 1.94846 2.12210 2.07128 2.08968 1.95616 2.16692 2.15971 1.90212 2.07529 2.30565 1.83200 1.93950 1.94525 1.94242 1.94690 1.85968 1.83084 1.94107 1.94410 1.94275 1.94540 1.86154 1.90322 2.06932 2.31059 2.05232 2.03919 2.19121 2.07472 2.16640 2.04111 2.07313 2.15205 2.05796 2.11458 2.01158 2.15688 2.07269 2.12150 2.08890 2.08701 2.09586 2.10031 2.13830 2.07291 2.07194 2.05546 2.05443 2.17328 2.04538 2.11913 2.11865 2.04613 2.10283 2.13410 2.09800 2.08406 2.10112 2.09744 2.08646 2.09928 2.10611 2.08806 2.08901 2.70489 0.58651 -1.30411 2.86069 0.70566 -1.41271 -0.61651 2.52006 -2.96451 0.17207 1.28341 -1.86321 1.31269 -1.87740 -2.96035 0.13274 2.89752 -0.22629 -0.22766 2.93172 -0.00174 3.12429 -3.11383 0.01220 0.01913 -3.11290 3.13136 -0.00066 -0.01480 3.09577 -3.12351 -0.01294 -0.01547 2.08615 -2.12560 -3.13871 -1.03709 1.03435 0.01510 -3.13627 3.13686 -0.01451 0.02551 -2.07665 2.13248 -2.07418 2.10685 0.03279 2.13455 0.03239 -2.04167 -0.02754 3.10268 2.07351 -1.07946 -2.13365 0.99657 0.01231 3.13859 -3.11704 0.00924 3.08710 -0.00945 -0.02046 -3.11702 0.01458 -3.12452 3.12237 -0.01673 0.10452 -3.05638 -3.08472 0.03758 3.08235 -0.04098 -0.05000 3.10986 -0.01056 3.12249 -3.13713 -0.00408 -0.00343 -3.13648 3.13567 0.00261 3.14005 0.00476 0.00385 -3.13144 -3.13481 -0.00997 0.00139 3.12623 -0.00398 3.13438 3.13132 -0.01352 -0.00652 3.13461 -3.13104 0.01009 -0.00100 -3.14089 -3.13932 0.00397 0.00645 -3.13685 -3.13468 0.00521 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00010 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00047 -0.00045 -0.00059 -0.00057 -0.00053 -0.00051 -0.00095 -0.00102 -0.00090 -0.00096 -0.00090 -0.00097 -0.00004 0.00003 -0.00001 0.00005 -0.00025 -0.00015 -0.00024 -0.00015 0.00005 0.00009 0.00000 0.00005 -0.00007 -0.00008 -0.00003 -0.00004 0.00008 0.00008 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00006 -0.00008 -0.00006 -0.00006 -0.00012 -0.00001 -0.00006 -0.00004 -0.00006 -0.00007 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 0.00007 0.00008 0.00010 0.00011 0.00010 0.00011 0.00001 0.00002 0.00000 0.00001 -0.00013 -0.00019 -0.00013 -0.00019 0.00000 -0.00004 0.00000 -0.00004 0.00023 0.00012 0.00029 0.00019 -0.00015 -0.00006 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00014 -0.00011 -0.00007 -0.00004 0.00015 0.00015 0.00008 0.00008 0.00002 0.00004 -0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 3.06482 3.06707 3.80604 3.58738 2.44340 2.48161 2.64003 1.97670 2.76784 2.69910 2.68782 2.69367 2.88145 2.62229 2.98106 2.08955 2.08898 2.88700 2.08978 2.08901 2.64285 2.75014 2.70419 2.72779 2.71442 2.06455 2.71072 2.07061 2.65598 2.06451 2.07012 2.65456 2.65256 2.67229 2.06914 2.67352 2.06884 2.67530 2.06828 2.67377 2.06892 2.06975 2.12149 1.78313 1.92009 1.91674 1.88045 1.81806 2.06985 1.74236 1.94840 2.12207 2.07132 2.08967 1.95616 2.16691 2.15971 1.90212 2.07530 2.30563 1.83200 1.93949 1.94525 1.94241 1.94691 1.85969 1.83084 1.94109 1.94408 1.94276 1.94538 1.86155 1.90322 2.06933 2.31059 2.05231 2.03917 2.19123 2.07472 2.16640 2.04111 2.07312 2.15204 2.05799 2.11461 2.01153 2.15689 2.07268 2.12150 2.08890 2.08702 2.09586 2.10030 2.13831 2.07291 2.07193 2.05549 2.05442 2.17327 2.04540 2.11915 2.11862 2.04613 2.10283 2.13410 2.09800 2.08405 2.10113 2.09745 2.08646 2.09928 2.10611 2.08807 2.08901 2.70442 0.58606 -1.30470 2.86012 0.70514 -1.41323 -0.61746 2.51905 -2.96541 0.17110 1.28251 -1.86417 1.31265 -1.87737 -2.96036 0.13280 2.89728 -0.22644 -0.22790 2.93157 -0.00169 3.12438 -3.11383 0.01225 0.01906 -3.11298 3.13134 -0.00070 -0.01471 3.09585 -3.12347 -0.01291 -0.01548 2.08612 -2.12561 -3.13876 -1.03716 1.03429 0.01504 -3.13639 3.13685 -0.01457 0.02547 -2.07671 2.13240 -2.07420 2.10681 0.03274 2.13451 0.03233 -2.04174 -0.02747 3.10276 2.07360 -1.07935 -2.13354 0.99669 0.01232 3.13861 -3.11705 0.00924 3.08697 -0.00965 -0.02059 -3.11721 0.01458 -3.12456 3.12237 -0.01677 0.10474 -3.05625 -3.08442 0.03776 3.08220 -0.04104 -0.05010 3.10985 -0.01053 3.12249 -3.13711 -0.00409 -0.00346 -3.13648 3.13567 0.00264 3.13991 0.00465 0.00378 -3.13148 -3.13466 -0.00982 0.00148 3.12632 -0.00396 3.13441 3.13131 -0.01351 -0.00657 3.13457 -3.13109 0.01005 -0.00099 -3.14086 -3.13933 0.00399 0.00646 -3.13686 -3.13468 0.00519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000009 0.005363 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.689736e-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 R42 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 2 3 6 20 7 7 14 34 16 9 12 13 10 15 11 26 27 12 28 29 17 14 18 16 16 30 19 31 19 32 33 21 22 23 35 24 36 25 37 25 38 39 1.6218 1.623 2.014 1.8984 1.293 1.3131 1.3971 1.046 1.4647 1.4283 1.4223 1.4254 1.5248 1.3877 1.5775 1.1057 1.1054 1.5277 1.1059 1.1055 1.3985 1.4553 1.431 1.4435 1.4364 1.0925 1.4345 1.0957 1.4055 1.0925 1.0955 1.4047 1.4037 1.4141 1.0949 1.4148 1.0948 1.4157 1.0945 1.4149 1.0948 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 1 1 14 4 4 5 9 9 12 8 8 10 9 9 9 11 11 26 10 10 10 12 12 28 8 8 11 8 8 14 6 6 13 9 9 16 7 7 14 12 12 19 13 13 19 17 17 18 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 6 20 6 20 20 14 34 34 5 16 16 12 13 13 10 15 15 11 26 27 26 27 27 12 28 29 28 29 29 11 17 17 14 18 18 13 16 16 16 30 30 14 15 15 19 31 31 19 32 32 18 33 33 21 22 22 23 35 35 24 36 36 25 37 37 25 38 38 24 39 39 121.5543 102.168 110.0127 109.826 107.7427 104.1554 118.5866 99.8304 111.6387 121.5873 118.6759 119.73 112.0796 124.1551 123.7422 108.9833 118.9051 132.1038 104.9661 111.1252 111.4548 111.2925 111.5494 106.5517 104.8993 111.2154 111.3886 111.3114 111.4634 106.6584 109.0465 118.5634 132.3872 117.5893 116.837 125.5469 118.8726 124.1254 116.9472 118.7818 123.3037 117.9123 121.1564 115.2552 123.5799 118.7563 121.553 119.6849 119.577 120.0839 120.3389 122.5158 118.7692 118.7132 117.7692 117.7103 124.5198 117.1918 121.4174 121.3897 117.2345 120.4835 122.2746 120.2066 119.4078 120.3853 120.1744 119.5456 120.28 120.6713 119.6369 119.6917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2 2 3 3 20 20 2 2 3 3 6 6 1 1 34 34 4 4 5 5 12 12 13 13 9 9 13 13 9 9 12 12 8 8 8 15 15 15 8 8 10 10 9 9 9 26 26 26 27 27 27 10 10 28 28 29 29 8 8 11 11 8 8 18 18 8 8 14 14 6 6 13 13 9 9 30 30 12 12 31 31 13 13 32 32 1 1 22 22 1 1 21 21 20 20 35 35 20 20 36 36 21 21 37 37 22 22 38 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 20 20 20 20 20 20 14 14 14 14 16 16 16 16 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 34 14 34 14 34 21 22 21 22 21 22 13 16 13 16 14 15 14 15 10 15 10 15 11 17 11 17 14 18 14 18 11 26 27 11 26 27 16 30 16 30 12 28 29 12 28 29 12 28 29 8 17 8 17 8 17 19 31 19 31 6 16 6 16 19 32 19 32 7 15 7 15 7 14 7 14 18 33 18 33 17 33 17 33 23 35 23 35 24 36 24 36 25 37 25 37 25 38 25 38 24 39 24 39 23 39 23 154.9787 33.6045 -74.7203 163.9056 40.4316 -80.9425 -35.3234 144.389 -169.8538 9.8586 73.5338 -106.7538 75.2115 -107.5672 -169.6157 7.6055 166.016 -12.9654 -13.0438 167.9749 -0.0998 179.0086 -178.4094 0.6991 1.0963 -178.3558 179.414 -0.038 -0.8477 177.3746 -178.9638 -0.7415 -0.8866 119.5274 -121.788 -179.8346 -59.4206 59.264 0.8652 -179.6948 179.7289 -0.8312 1.4614 -118.9831 122.182 -118.8418 120.7137 1.8788 122.3005 1.856 -116.9789 -1.5778 177.7706 118.8031 -61.8485 -122.2489 57.0995 0.7053 179.8279 -178.5934 0.5292 176.878 -0.5417 -1.1724 -178.5921 0.8352 -179.0219 178.8986 -0.9585 5.9885 -175.1174 -176.7412 2.1529 176.6056 -2.348 -2.8647 178.1817 -0.6049 178.9057 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.26859999999976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22757 0.97501 1.00611 1.15233 0.38657 1.79944 1.79960 1.80050 0.20811 0.20846 0.20742 0.74413 0.74065 0.76211 0.34399 0.42871 0.32304 1.13253 0.85903 0.95868 1.02411 1.11593 1.21593 1.08209 0.37236 0.43130 0.34386 1.13251 0.85904 0.95571 1.02342 1.14128 1.08541 1.19469 0.39367 0.34913 0.41723 1.13259 0.85894 0.98129 0.90659 1.28624 0.92367 1.14394 0.40448 0.16668 0.37506 1.13255 0.85900 0.97190 0.92598 1.05605 1.23334 1.07453 0.28811 0.35975 0.35180 1.15924 0.83093 0.80951 0.85936 1.03354 1.07863 0.97599 0.31510 0.37082 0.29105 1.15947 0.83052 0.89659 0.57221 1.00735 0.98062 0.99978 0.20080 0.05862 0.26012 1.17432 0.81356 0.75384 0.51142 0.88745 0.92511 0.81572 0.06998 0.13607 0.16600 1.17435 0.81371 0.75912 0.36303 0.87998 0.91129 0.81441 -0.01164 -0.22426 0.08952 1.17423 0.81418 0.72170 0.65145 0.87555 0.90384 0.90829 0.14188 0.16571 0.20266 1.17424 0.81418 0.72179 0.65537 0.91576 0.84496 0.92472 0.18562 0.10208 0.21801 1.17436 0.81375 0.76074 0.35664 0.86123 0.93659 0.80435 -0.04676 -0.12236 0.10486 1.17428 0.81371 0.75364 0.43146 0.86357 0.93727 0.83600 -0.08449 -0.16183 0.06470 1.17436 0.81383 0.75770 0.35582 0.84618 0.89270 0.83146 0.03567 -0.10025 0.12517 1.17427 0.81397 0.74182 0.62455 0.87424 0.95309 0.82608 0.23043 0.23216 0.22272 1.17428 0.81387 0.75579 0.39482 0.83343 0.91001 0.85654 0.02120 -0.14087 0.17826 1.17434 0.81402 0.74978 0.57287 0.88888 0.93116 0.81640 0.21875 0.03690 0.22514 1.17435 0.81394 0.75475 0.55839 0.89354 0.92609 0.80769 0.13105 0.08008 0.21337 1.17438 0.81410 0.75573 0.51751 0.87060 0.94293 0.80570 0.04705 0.15718 0.17102 1.17420 0.81386 0.74896 0.51639 0.88276 0.89407 0.91008 0.17519 0.03957 -0.08194 1.17438 0.81399 0.75760 0.53706 0.79642 0.84688 0.97481 0.10344 0.03936 0.19476 1.17438 0.81401 0.75548 0.54815 0.82178 0.89000 0.90625 0.18541 0.19922 -0.02467 1.17439 0.81412 0.75777 0.51703 0.82179 0.88127 0.91883 0.20199 0.18257 -0.05476 1.17438 0.81413 0.75737 0.51264 0.81334 0.86112 0.94781 0.13042 0.04440 0.14256 1.17442 0.81412 0.76071 0.53021 0.80492 0.86591 0.93754 0.16716 0.11706 0.04811 0.51096 0.24496 0.51121 0.24654 0.51168 0.24887 0.51146 0.24894 0.50696 0.19686 0.51928 0.22763 0.50383 0.19216 0.51743 0.24661 0.45763 0.16989 0.50569 0.19511 0.50742 0.20860 0.51539 0.23189 0.51642 0.23778 0.51639 0.24010 3.5915 2.5107 5.8778 7.3315 -135.5617 -163.5177 -149.9485 -5.0841 -9.6675 0.7132 14.1143 -13.8418 -0.2726 -5.0841 -9.6675 0.7132 97.5109 57.5609 102.9509 70.3798 65.5693 88.2352 22.1863 12.4109 66.9916 -2.7328 -5485.5131 -2948.5214 -1774.6862 -412.5017 -180.8179 -309.8451 144.7094 -308.5755 128.2697 -1379.3979 -1252.4122 -846.7570 16.9349 -126.8916 -99.6354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,19,17,21,22,18,11,10,15,12,9,20,13,16,8,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s8;s9;s10;s8s11;s8;s6s13;s9;s7s14s15;s12;s13;s17s18;s1;s20;s20;s21;s22;s23s24;s10;s10;s11;s11;s15;s17;s18;s19;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621841 0.000000 1.623041 2.831898 0.000000 5.407372 5.897477 6.697671 0.000000 3.829956 3.938278 5.293849 2.274833 0.000000 2.013950 2.839596 2.984549 4.266876 2.677244 0.000000 4.280932 4.808769 5.563110 1.293022 1.313113 2.989262 0.000000 4.891090 6.308859 4.920214 4.935394 5.059066 3.736806 4.231402 0.000000 5.595130 6.896485 5.943554 4.094753 4.822461 4.299000 3.728335 1.428311 0.000000 7.015666 8.378278 7.200844 5.245214 6.274552 5.792819 5.109788 2.404577 1.524801 0.000000 7.195414 8.673038 7.023803 6.529507 7.202121 6.138882 6.172036 2.403173 2.460881 1.577512 0.000000 5.933936 7.425827 5.625515 6.280683 6.477202 4.963074 5.643530 1.422335 2.364402 2.462084 1.527736 0.000000 3.603554 4.988181 3.659247 4.831798 4.325012 2.456258 3.832083 1.425419 2.521505 3.780746 3.777833 2.511404 0.000000 2.949645 4.085284 3.647011 3.681368 2.876938 1.397078 2.533114 2.463972 2.903378 4.402142 4.839275 3.802891 1.455298 0.000000 5.228398 6.316070 5.948192 2.716891 3.651247 3.828634 2.450286 2.425218 1.387651 2.662311 3.836001 3.653897 2.899577 2.537824 0.000000 3.985355 4.936912 4.917419 2.373774 2.403576 2.509611 1.464693 2.769717 2.430694 3.915762 4.805225 4.185691 2.470920 1.443475 1.436419 0.000000 5.943795 7.441514 5.277713 7.336914 7.181871 5.217092 6.538123 2.425100 3.662876 3.848423 2.677794 1.398533 2.883097 4.334148 4.839762 5.083625 0.000000 3.645807 5.036486 3.110154 6.176495 5.355908 2.962526 5.091358 2.433376 3.781382 4.807688 4.365833 2.863089 1.431003 2.566535 4.323617 3.828646 2.490082 0.000000 4.915077 6.342886 4.089702 7.267553 6.677966 4.364319 6.281036 2.768750 4.190872 4.811947 3.926475 2.438001 2.451245 3.823086 5.082533 4.913120 1.434467 1.405477 0.000000 1.898364 2.888164 2.848850 4.806320 3.902548 3.087027 4.013987 4.966270 5.349165 6.667309 7.038842 6.036359 4.057826 3.370036 4.881583 3.868419 6.316557 4.496951 5.618760 0.000000 2.839357 3.230373 4.123622 4.171302 3.409383 3.640960 3.624036 5.714424 5.782933 7.117099 7.755323 6.918812 4.921076 3.923245 5.009792 3.981599 7.394986 5.607128 6.796585 1.404735 0.000000 2.837650 4.073538 3.069989 5.571949 5.067210 4.002525 4.902189 4.864702 5.331261 6.440238 6.626874 5.686721 4.192737 3.951403 5.160719 4.462604 5.894137 4.498668 5.340320 1.403675 2.485635 0.000000 4.152822 4.606626 5.248107 4.406779 4.316433 4.884313 4.249606 6.298560 6.158574 7.319427 8.057002 7.430538 5.769212 4.887017 5.386397 4.658986 8.030695 6.561115 7.624019 2.405935 1.414118 2.848203 0.000000 4.152428 5.225928 4.477265 5.742657 5.707448 5.159732 5.375072 5.553475 5.747524 6.676941 6.995856 6.317896 5.173562 4.913971 5.531766 5.077317 6.694789 5.657475 6.378593 2.406136 2.848948 1.414771 2.459634 0.000000 4.666800 5.438688 5.386960 5.210140 5.387152 5.519643 5.086141 6.223743 6.139591 7.108111 7.701312 7.156820 5.874864 5.310581 5.632204 5.158726 7.716475 6.579373 7.439264 2.768442 2.453253 2.452720 1.415713 1.414903 0.000000 7.755133 9.024561 8.025608 5.450086 6.585706 6.329886 5.415589 3.156488 2.182429 1.105740 2.231151 3.214697 4.460076 4.964761 3.031004 4.345469 4.543983 5.501810 5.514580 7.507268 7.860522 7.405627 8.090604 7.660757 7.992762 0.000000 7.422913 8.797611 7.655711 5.324593 6.634297 6.381539 5.396384 3.174396 2.186340 1.105443 2.234188 3.241323 4.490301 4.991742 3.035231 4.352798 4.587039 5.552241 5.569300 6.793019 7.145648 6.447440 7.131601 6.446265 6.790367 1.772316 0.000000 7.649710 9.191575 7.372722 7.140984 7.912217 6.829621 6.855034 3.151829 3.213773 2.230264 1.105866 2.187452 4.463178 5.547507 4.540197 5.519525 3.061895 4.945756 4.373403 7.307108 8.058951 6.694436 8.218097 6.906519 7.676613 2.978235 2.383965 0.000000 8.021092 9.458338 7.806123 7.260731 7.909720 6.829209 6.903586 3.175658 3.237679 2.232155 1.105454 2.189046 4.480280 5.567908 4.563556 5.549787 3.039204 4.939829 4.351453 8.017600 8.738111 7.660718 9.096065 8.084206 8.788046 2.382427 2.961957 1.773655 0.000000 6.056722 7.018414 6.909104 2.325917 3.892798 4.680618 2.598339 3.442639 2.187232 3.017801 4.442115 4.550433 3.990399 3.498688 1.092512 2.173966 5.816449 5.415636 6.151789 5.534295 5.416937 5.851153 5.601870 6.024695 5.900392 3.146574 3.142306 5.082786 5.102614 0.000000 6.928649 8.431278 6.121519 8.366879 8.275247 6.287874 7.609371 3.434852 4.545298 4.433026 3.008135 2.181806 3.978265 5.429824 5.805164 6.149564 1.095722 3.469026 2.194331 7.287133 8.403464 6.751484 8.988238 7.488932 8.574194 5.062098 5.107049 3.157624 3.115759 6.729417 0.000000 3.066045 4.302914 2.384157 6.503358 5.311732 2.680328 5.314559 3.433850 4.697075 5.834060 5.456949 3.955319 2.192856 2.834824 5.023744 4.251954 3.475226 1.092489 2.172572 4.310356 5.457935 4.487647 6.563339 5.793196 6.701428 6.503156 6.560208 6.025124 6.014790 6.096875 4.360799 0.000000 5.343249 6.686209 4.250450 8.266551 7.507973 5.031157 7.227049 3.864157 5.285413 5.852235 4.842448 3.423462 3.438433 4.716389 6.161349 5.907609 2.184102 2.157490 1.095459 6.215578 7.475779 5.897841 8.353872 6.996441 8.141823 6.534261 6.598584 5.196055 5.160288 7.236287 2.504344 2.483661 0.000000 2.422704 2.697599 3.733846 3.797850 1.834421 1.046021 2.537225 4.486648 4.787690 6.309278 6.855444 5.800483 3.344376 2.030703 4.031451 2.606064 6.177491 3.991078 5.386628 3.303292 3.451584 4.452931 4.713931 5.484872 5.587631 6.753939 6.844724 7.575090 7.538890 4.695126 7.259310 3.697693 6.065104 0.000000 2.955487 2.852962 4.470105 3.980080 2.812504 3.514639 3.383277 6.134536 6.159904 7.573441 8.292420 7.428756 5.242099 4.037002 5.230300 4.046481 7.916714 5.949798 7.243410 2.185336 1.094937 3.471318 2.193531 3.943711 3.453947 8.207905 7.689049 8.711849 9.213442 5.576044 8.965603 5.699609 7.915879 3.031018 0.000000 2.935877 4.336930 2.565601 6.306676 5.699858 4.135408 5.525017 4.673947 5.398946 6.426826 6.350470 5.285435 3.972576 4.077232 5.481893 4.844157 5.258890 3.958562 4.625405 2.174394 3.464671 1.094785 3.942456 2.203237 3.458950 7.431720 6.523022 6.375226 7.343216 6.300581 6.036649 3.930561 5.055171 4.792400 4.356370 0.000000 5.011305 5.229738 6.232148 4.386364 4.498698 5.584586 4.479107 7.078146 6.771094 7.903898 8.788330 8.262629 6.604069 5.600293 5.848243 5.165871 8.955532 7.491141 8.590536 3.402783 2.171998 3.942677 1.094487 3.451425 2.183950 8.589449 7.659783 8.972886 9.809369 5.877979 9.929126 7.497275 9.356234 5.240621 2.521943 5.036923 0.000000 5.011935 6.175087 5.057017 6.581874 6.706828 6.011024 6.269733 5.877932 6.105682 6.831099 7.004605 6.424944 5.669358 5.647428 6.091246 5.828515 6.742063 6.052077 6.556479 3.403932 3.943754 2.174357 3.451147 1.094828 2.182376 7.869122 6.504332 6.745011 8.097702 6.584369 7.411927 6.277482 7.120836 6.436747 5.038511 2.539399 4.355575 0.000000 5.762067 6.497244 6.443882 5.741443 6.220908 6.555596 5.826604 6.965932 6.745860 7.559428 8.209324 7.828853 6.773406 6.252259 6.250016 5.953300 8.458213 7.526016 8.305132 3.863709 3.442255 3.442332 2.176554 2.176418 1.095268 8.430640 7.093122 8.083421 9.304291 6.378663 9.263847 7.717206 9.025543 6.594087 4.357667 4.365968 2.510946 2.509478 0.000000 0.2845612 0.1772603 0.1544548 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= 276 277 277 277 277 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 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= 16653 NPrTT= 85644 LenC2= 14621 LenP2D= 45831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.80D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 276 276 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1500.20232668804 -1499.70862006599 0.493706622053 -1498.55594946163 1.152670604352 -1500.67547839942 -2.119528937786 -1500.89805385120 -0.222575451779 -1500.87180382532 0.026250025883 -1500.87041666771 0.001387157609 -1500.97695135894 -0.106534691234 -1500.97724072903 -0.000289370094 -1500.97777551076 -0.000534781724 -1500.97781476586 -0.000039255103 -1500.97783261192 -0.000017846062 -1500.97783475929 -0.000002147365 -1500.97769577514 0.000138984148 -1500.97769626481 -0.000000489675 -1500.97769619703 0.000000067786 -1500.97769654523 -0.000000348198 -1500.97769664950 -0.000000104275 -1500.97769665344 -0.000000003939 -1500.97769665402 -0.000000000577 -1500.97769665414 -0.000000000125 -1500.97769665409 0.000000000054 -1500.97769665 22 1.497194289227e+03 -8.322009013705e+03 2.921986448458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41300263e+00 9.87799317e-01 2.31251786e+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 39 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030655684 0.116154822 0.016610639 -0.128020340 -0.046731202 -0.138912591 0.093398140 -0.133521201 0.086202899 0.002829248 0.097079192 -0.001224297 -0.067115562 -0.048927854 -0.043840637 0.027329692 0.022785562 -0.035081023 0.047624238 -0.037530538 0.030154959 0.014476472 0.017373263 0.009642057 0.013053323 -0.022300265 0.011217943 0.004555603 0.008800831 0.001879096 0.008372569 0.003647944 0.004823248 -0.010226640 0.017025393 -0.007899570 -0.007915742 -0.001189728 -0.005985232 -0.003427527 -0.014870327 0.001315899 -0.017817834 0.010780096 -0.014309576 0.019858540 0.009452153 0.010719014 0.002869610 -0.014000744 0.004050774 -0.018980407 -0.007754774 -0.014782397 0.011440029 -0.007222607 0.007436680 -0.026851488 0.037124456 0.049245014 -0.003959509 0.002899505 -0.019114463 0.011696219 -0.014536173 0.004045096 -0.004545229 0.005658254 -0.003337478 -0.000393878 0.000446195 0.007414612 -0.004420513 0.006050669 0.009721609 0.000150585 0.001170426 0.000024713 0.000113933 0.001318456 0.000111590 0.000865735 0.000130054 0.001152350 0.001220737 -0.000023726 0.000555123 -0.000949665 -0.001045411 -0.000370566 0.004763786 -0.001368190 0.002931231 0.003926306 0.003545155 0.002070025 -0.000451799 -0.003211331 -0.000867935 -0.002956654 -0.008320499 0.020748456 0.000558916 -0.001272483 0.001945480 -0.000156352 0.000184365 -0.001933915 -0.001285976 0.001869476 -0.001458510 0.000810505 -0.001238561 0.003156516 -0.001094759 0.001569348 0.001943168 0.138912591 0.032398139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.07292831934 -1501.07296033949 -0.000032020148 -1501.07295890465 0.000001434838 -1501.07296051278 -0.000001608131 -1501.07296055159 -0.000000038811 -1501.07296059519 -0.000000043601 -1501.07296060755 -0.000000012357 -1501.07296060790 -0.000000000353 -1501.07296060809 -0.000000000190 -1501.07296060809 0.000000000001 -1501.07296060812 -0.000000000026 -1501.07296061 11 1.494813444396e+03 -8.209466889361e+03 2.867589415446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 V V V V V V V -88.304187 -18.802904 -18.802169 -18.783969 -18.781873 -14.212882 -14.041553 -9.989881 -9.986550 -9.974798 -9.947380 -9.946797 -9.944016 -9.943111 -9.942193 -9.941144 -9.940813 -9.935945 -9.934734 -9.932598 -9.928831 -9.928371 -9.927475 -9.925989 -9.920904 -7.895730 -5.915897 -5.913562 -5.912789 -1.107785 -0.986251 -0.951626 -0.897369 -0.869242 -0.828304 -0.817659 -0.785699 -0.761812 -0.728983 -0.726666 -0.713455 -0.688097 -0.674802 -0.651328 -0.634385 -0.607760 -0.583823 -0.575788 -0.561834 -0.548323 -0.538901 -0.505398 -0.499046 -0.494125 -0.479061 -0.470803 -0.455064 -0.445083 -0.442984 -0.439244 -0.438848 -0.437524 -0.430515 -0.422690 -0.411704 -0.409209 -0.402189 -0.389885 -0.384818 -0.369448 -0.362864 -0.355099 -0.351936 -0.350913 -0.339831 -0.338398 -0.322898 -0.321142 -0.315927 -0.293105 -0.284962 -0.271755 -0.268957 -0.263978 -0.262368 -0.257318 -0.256978 -0.253096 -0.252469 -0.243665 -0.233345 -0.204457 -0.151427 -0.120300 -0.090070 -0.077111 -0.072355 -0.059235 -0.043681 -0.021177 -0.009050 0.006615 0.027609 0.052158 0.067331 0.069202 0.073178 0.088585 0.094618 0.097291 0.108638 0.108812 0.109706 0.119519 0.125237 0.133081 0.141070 0.143540 0.145850 0.154902 0.159388 0.165714 0.172144 0.177787 0.186113 0.192869 0.194604 0.200560 0.209647 0.212181 0.220448 0.232378 0.234541 0.240057 0.245776 0.248587 0.251555 0.261661 0.272847 0.276180 0.278969 0.284298 0.289826 0.294046 0.295022 0.300504 0.304578 0.314225 0.322343 0.327152 0.328355 0.337105 0.338456 0.343555 0.350691 0.353155 0.356343 0.364078 0.366511 0.374243 0.378920 0.385078 0.390206 0.395138 0.397784 0.409343 0.411337 0.423776 0.430333 0.432616 0.434229 0.437417 0.443382 0.451625 0.458471 0.477737 0.478898 0.483086 0.494369 0.504861 0.517378 0.523506 0.530797 0.537536 0.546689 0.563119 0.574091 0.576686 0.584270 0.587192 0.590876 0.601301 0.613566 0.614852 0.621370 0.631966 0.639156 0.650548 0.653049 0.665630 0.676516 0.680519 0.691794 0.705766 0.709166 0.733223 0.736115 0.760112 0.772075 0.777363 0.785391 0.822032 0.828265 0.835485 0.859270 0.871958 0.879574 0.883087 0.901530 0.912731 0.917036 0.924559 0.939336 0.946890 0.950968 0.968022 0.980575 0.991272 1.013003 1.022559 1.031636 1.037819 1.048936 1.092661 1.106194 1.123386 1.132569 1.143255 1.153689 1.158686 1.172329 1.187839 1.193787 1.212258 1.241866 1.277299 1.297876 1.355791 1.382792 1.403397 1.444097 1.475867 1.498793 1.515652 1.569222 1.593683 1.742938 5.078470 5.083306 5.129653 7.389946 22.237000 22.262453 22.477608 22.501674 22.522888 22.551974 22.583568 22.594502 22.602034 22.607690 22.641387 22.648710 22.670257 22.691044 22.726240 22.741380 22.762797 22.799018 31.352626 31.516564 41.412229 41.434933 41.454302 41.551906 191.629434 121.097966 29.116959 29.116769 29.118274 29.118674 22.047000 22.046032 15.955196 15.954270 15.953413 15.954625 15.954675 15.952392 15.952645 15.956009 15.956077 15.956053 15.953105 15.953116 15.949431 15.957208 15.954927 15.957307 15.955863 15.954077 18.406532 17.467828 17.474542 17.477621 2.472577 2.606091 2.791960 2.860959 1.828546 1.566307 1.536259 1.750558 1.539518 1.789212 1.774347 1.629290 1.722873 1.592181 2.271087 2.006309 1.604256 1.493743 1.537030 1.755081 1.848063 1.607289 1.304653 1.497776 1.852917 1.688915 1.638877 1.937038 1.731173 1.798860 1.507110 1.232169 1.461751 1.527068 1.378466 1.303965 1.654975 2.315307 1.411815 1.401376 1.135257 1.035479 1.019820 1.491272 1.464414 1.374828 1.405242 1.462135 1.493284 1.314885 1.322091 1.948778 2.217724 1.737232 2.079576 1.456967 2.027162 2.121265 1.755583 1.978659 1.944267 2.124444 1.600023 2.572639 2.595046 1.984112 1.804231 1.424413 1.658047 2.390040 2.082412 2.639969 2.715380 1.852007 2.971897 1.546513 1.406165 1.198139 1.578576 1.379886 1.569027 1.355290 1.609469 1.297116 1.223065 1.350957 1.317803 1.461546 1.477102 1.439696 2.134944 1.991529 1.575980 1.592200 1.515099 1.366221 1.344874 1.155274 1.536171 1.426952 1.740870 1.212106 1.857833 1.363287 1.714279 1.536967 1.563018 1.397747 1.419800 1.632571 1.522774 1.781493 1.292004 1.508571 1.757001 1.638736 1.653095 1.638166 1.633678 2.137782 1.761797 1.854073 1.936443 1.856927 1.654291 1.771146 1.631437 1.796502 1.701293 1.969701 1.866703 1.664122 1.896070 2.025272 2.037364 2.032476 1.739542 2.365956 2.150044 1.976900 2.194356 2.142503 1.821032 1.996396 1.853519 1.795038 2.307357 2.104828 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74109 1.22728 0.97887 1.00417 1.14874 0.60427 1.79640 1.79689 1.79656 0.20934 0.20940 0.20887 0.68996 0.69402 0.69781 0.41694 0.44701 0.38411 1.13289 0.85886 0.98412 1.01764 1.00461 1.21853 1.02847 0.38060 0.48482 0.39033 1.13286 0.85887 0.98191 1.01667 1.12519 1.01283 1.12255 0.43908 0.38132 0.43865 1.13276 0.85883 0.99076 0.93110 1.23282 0.87864 1.17598 0.41009 0.19409 0.39903 1.13273 0.85889 0.98237 0.94803 1.10785 1.18649 1.00119 0.36194 0.36005 0.32291 1.15974 0.83038 0.85815 0.90599 0.95564 1.04839 0.91971 0.27858 0.30050 0.24055 1.15965 0.83048 0.88839 0.66960 0.98771 0.95316 0.96823 0.23188 0.07882 0.22877 1.17432 0.81358 0.75409 0.50378 0.87913 0.92464 0.82375 0.08081 0.09785 0.14269 1.17440 0.81372 0.75882 0.40348 0.86579 0.91317 0.80357 -0.00439 -0.20865 0.10420 1.17426 0.81419 0.72166 0.66143 0.87038 0.90072 0.90300 0.14778 0.16275 0.19508 1.17427 0.81419 0.72139 0.66537 0.91407 0.83401 0.92275 0.18878 0.10356 0.21132 1.17440 0.81377 0.75922 0.39089 0.85295 0.92637 0.80318 -0.02615 -0.11557 0.09391 1.17432 0.81373 0.75407 0.44866 0.85262 0.93200 0.83287 -0.09642 -0.15283 0.03066 1.17438 0.81382 0.75859 0.39669 0.85054 0.88175 0.83329 0.08961 0.06999 0.11693 1.17430 0.81398 0.74373 0.62583 0.86711 0.95445 0.81774 0.21467 0.21870 0.22453 1.17435 0.81387 0.75910 0.39075 0.81646 0.90876 0.84668 0.00740 -0.18691 0.13487 1.17438 0.81405 0.74991 0.58508 0.87842 0.91894 0.81653 0.21559 0.03892 0.22009 1.17438 0.81397 0.75579 0.56703 0.87416 0.92399 0.81253 0.14373 0.09048 0.20578 1.17442 0.81412 0.75698 0.52780 0.85629 0.94078 0.80121 0.06321 0.14870 0.15265 1.17448 0.81386 0.75091 0.57445 0.85908 0.83918 0.86265 0.15782 0.06203 -0.04131 1.17439 0.81405 0.75748 0.54876 0.80619 0.84099 0.96522 0.12006 0.03556 0.19892 1.17440 0.81405 0.75674 0.54874 0.83243 0.88635 0.89241 0.20200 0.17786 -0.03538 1.17443 0.81415 0.75943 0.52595 0.82450 0.86893 0.90599 0.20576 0.16778 -0.04363 1.17443 0.81415 0.75838 0.52482 0.81415 0.84928 0.93699 0.13387 0.04745 0.14946 1.17444 0.81416 0.76003 0.53305 0.80791 0.86300 0.92415 0.15169 0.13481 0.05186 0.50975 0.24320 0.51005 0.24569 0.51053 0.24840 0.51051 0.24780 0.50645 0.19826 0.51507 0.23664 0.50766 0.19948 0.51474 0.24941 0.47035 0.19686 0.50555 0.19341 0.50563 0.20304 0.51283 0.23604 0.51361 0.24243 0.51399 0.24525 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.948261 -0.500872 -0.509938 -0.204091 -0.262443 -0.497624 0.003315 -0.194647 0.375897 -0.551252 -0.549703 0.327024 0.410306 0.014419 -0.655048 0.334683 -0.411914 -0.361838 -0.236178 -0.053148 -0.261632 -0.249585 -0.203287 -0.202984 -0.215115 0.247046 0.244265 0.241069 0.241695 0.295293 0.248290 0.292862 0.235849 0.332792 0.301041 0.291333 0.251133 0.243959 0.240767 0.00000 1.80533253e+00 1.33375467e+00 2.70466243e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5887 3.3901 6.8746 8.9336 -135.2205 -165.0110 -153.7572 -6.5749 -8.4264 1.1683 16.1091 -13.6814 -2.4276 -6.5749 -8.4264 1.1683 107.0107 86.1267 129.6854 85.0364 72.2137 90.3199 32.5047 26.2091 65.5482 -4.9210 -5442.7064 -3068.8909 -1943.9414 -377.1996 -203.4080 -273.0099 29.0390 -371.7830 24.1255 -1394.8706 -1291.9896 -874.3420 -10.1107 -155.8293 -88.1034 0 -1501.0729606 6.117E-9 1.793E-5 11.9766938,-10.1718111,-1.8048826,-4.8882412,-6.2648107,0.8686356 C01 [X(C18H14N2O4S1)] 1.8053325 1.3337547 2.7046624 @ -0.000000501 -0.000016008 0.000011616 0.000007007 -0.000001394 0.000001706 0.000007097 0.000018061 -0.000011110 0.000008442 -0.000044102 -0.000009705 -0.000056544 -0.000053323 -0.000066503 0.000024369 -0.000015879 0.000013393 0.000051407 0.000100350 0.000071956 0.000006316 0.000015620 0.000004947 0.000002111 -0.000010989 0.000007550 -0.000003546 0.000006164 0.000004453 -0.000004032 0.000006591 0.000005882 -0.000000849 -0.000000426 0.000004359 -0.000002267 -0.000010323 0.000002190 -0.000019111 -0.000007690 -0.000028207 -0.000024866 0.000004383 -0.000015505 0.000015973 -0.000002764 0.000010737 -0.000002073 0.000000263 0.000003018 0.000009949 0.000005088 0.000004759 0.000006342 0.000009310 0.000009407 -0.000009761 -0.000008697 -0.000000644 0.000008683 0.000000317 -0.000000581 -0.000004583 -0.000002002 0.000001066 -0.000001993 -0.000007073 -0.000003804 -0.000006255 -0.000003623 -0.000007611 -0.000000806 -0.000004330 -0.000008714 -0.000003133 0.000003414 0.000003160 -0.000005872 0.000002061 0.000002411 -0.000005497 0.000005120 0.000003832 -0.000002863 0.000007490 0.000005159 -0.000001396 0.000002905 0.000001582 -0.000000757 0.000007046 0.000005639 0.000003553 0.000002808 0.000002459 0.000004432 0.000004572 0.000004658 0.000011692 0.000007503 -0.000006928 0.000002158 -0.000005671 -0.000005957 0.000001107 -0.000001052 -0.000004009 -0.000002854 -0.000006407 -0.000005954 -0.000005291 -0.000001777 -0.000004018 -0.000005790 -0.000005537 -0.000006688 340.26859999999976 AuxInfo=1/0/N:25,23,24,19,17,21,22,18,11,10,15,12,9,20,13,16,8,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s8;s9;s10;s8s11;s8;s6s13;s9;s7s14s15;s12;s13;s17s18;s1;s20;s20;s21;s22;s23s24;s10;s10;s11;s11;s15;s17;s18;s19;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000286377 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:25,23,24,19,17,21,22,18,11,10,15,12,9,20,13,16,8,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s8;s9;s10;s8s11;s8;s6s13;s9;s7s14s15;s12;s13;s17s18;s1;s20;s20;s21;s22;s23s24;s10;s10;s11;s11;s15;s17;s18;s19;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24696.inp" -scrdir="/scratch/" chk=000286377-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 000286377 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000070 0.104732 0.027577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.389264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2345.9910292376 286 668 286 92 92 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 0 340.26859999999976 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3.433850 4.697075 5.834060 5.456949 3.955319 2.192856 2.834824 5.023744 4.251954 3.475226 1.092490 2.172573 4.310356 5.457935 4.487647 6.563339 5.793196 6.701428 6.503157 6.560207 6.025124 6.014790 6.096875 4.360799 0.000000 5.343249 6.686209 4.250449 8.266552 7.507973 5.031158 7.227049 3.864158 5.285413 5.852235 4.842449 3.423462 3.438434 4.716390 6.161350 5.907610 2.184102 2.157490 1.095459 6.215578 7.475779 5.897842 8.353872 6.996441 8.141824 6.534262 6.598584 5.196055 5.160288 7.236288 2.504344 2.483662 0.000000 2.422704 2.697599 3.733846 3.797851 1.834422 1.046020 2.537225 4.486647 4.787689 6.309278 6.855444 5.800483 3.344375 2.030702 4.031451 2.606063 6.177491 3.991077 5.386628 3.303291 3.451584 4.452931 4.713931 5.484872 5.587631 6.753939 6.844723 7.575089 7.538889 4.695126 7.259309 3.697692 6.065103 0.000000 2.955488 2.852962 4.470105 3.980080 2.812503 3.514639 3.383277 6.134536 6.159904 7.573442 8.292420 7.428757 5.242099 4.037002 5.230300 4.046481 7.916715 5.949799 7.243411 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3.451147 1.094828 2.182377 7.869122 6.504332 6.745010 8.097702 6.584369 7.411926 6.277482 7.120836 6.436747 5.038512 2.539399 4.355576 0.000000 5.762067 6.497244 6.443882 5.741443 6.220907 6.555596 5.826604 6.965932 6.745860 7.559429 8.209324 7.828854 6.773406 6.252259 6.250016 5.953300 8.458212 7.526016 8.305132 3.863709 3.442255 3.442331 2.176554 2.176418 1.095268 8.430641 7.093122 8.083421 9.304291 6.378663 9.263847 7.717206 9.025543 6.594087 4.357667 4.365968 2.510946 2.509478 0.000000 C18H14N2O4S 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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,19,17,21,22,18,11,10,15,12,9,20,13,16,8,14,6,7,4,5,2,3,1/E:(2,3)(6,7)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:39SO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s8;s9;s10;s8s11;s8;s6s13;s9;s7s14s15;s12;s13;s17s18;s1;s20;s20;s21;s22;s23s24;s10;s10;s11;s11;s15;s17;s18;s19;s6;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2845612 0.1772603 0.1544547 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= 16653 NPrTT= 85644 LenC2= 14621 LenP2D= 45831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.80D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1500.22171448727 -1500.35303577301 -0.131321285740 -1497.02168304467 3.331352728338 -1500.34771238213 -3.326029337460 -1498.84702486005 1.500687522076 -1500.88101544291 -2.033990582860 -1500.15433070416 0.726684738750 -1500.89836897357 -0.744038269409 -1500.79895909345 0.099409880122 -1501.06768223629 -0.268723142845 -1501.06862253720 -0.000940300905 -1501.07250966883 -0.003887131628 -1501.07278064623 -0.000270977405 -1501.07282948231 -0.000048836079 -1501.07283972987 -0.000010247557 -1501.07289664424 -0.000056914368 -1501.07288513228 0.000011511956 -1501.07289814301 -0.000013010735 -1501.07289760525 0.000000537760 -1501.07289838211 -0.000000776857 -1501.07289851367 -0.000000131557 -1501.07289852834 -0.000000014670 -1501.07289852977 -0.000000001432 -1501.07289853019 -0.000000000425 -1501.07289853030 -0.000000000107 -1501.07289853028 0.000000000026 -1501.07289853 26 1.494813807251e+03 -8.209467252502e+03 2.867589517483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033896. 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= 41041 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= 1.78D-14 1.00D-09 XBig12= 2.10D+03 3.34D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 8.08D+02 3.67D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.34D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.80D-03 4.73D-03. 105 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 8.91D-07 7.19D-05. 21 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.07D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.87D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 597 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.430 -14.075 296.007 37.917 3.350 196.304 722.623 -5.625 924.752 190.931 10.204 437.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5478.800S 2018-03-27T19:19:06.000+02:00 -88.30418 -18.80290 -18.80217 -18.78396 -18.78187 -14.21288 -14.04156 -9.98988 -9.98655 -9.97481 -9.94740 -9.94680 -9.94400 -9.94310 -9.94221 -9.94115 -9.94082 -9.93594 -9.93472 -9.93258 -9.92883 -9.92836 -9.92747 -9.92598 -9.92090 -7.89573 -5.91589 -5.91356 -5.91279 -1.10778 -0.98625 -0.95163 -0.89737 -0.86924 -0.82830 -0.81766 -0.78570 -0.76181 -0.72898 -0.72667 -0.71346 -0.68809 -0.67480 -0.65133 -0.63439 -0.60776 -0.58383 -0.57578 -0.56184 -0.54832 -0.53890 -0.50540 -0.49904 -0.49412 -0.47906 -0.47080 -0.45506 -0.44509 -0.44298 -0.43924 -0.43884 -0.43752 -0.43051 -0.42270 -0.41171 -0.40921 -0.40219 -0.38988 -0.38481 -0.36944 -0.36287 -0.35509 -0.35194 -0.35091 -0.33984 -0.33839 -0.32290 -0.32114 -0.31592 -0.29310 -0.28496 -0.27176 -0.26896 -0.26398 -0.26238 -0.25732 -0.25697 -0.25309 -0.25247 -0.24366 -0.23335 -0.20446 -0.15143 -0.12030 -0.09008 -0.07711 -0.07236 -0.05923 -0.04368 -0.02117 -0.00905 0.00663 0.02761 0.05217 0.06733 0.06920 0.07318 0.08859 0.09462 0.09729 0.10865 0.10881 0.10971 0.11950 0.12526 0.13310 0.14108 0.14354 0.14585 0.15491 0.15939 0.16571 0.17216 0.17779 0.18611 0.19283 0.19464 0.20055 0.20965 0.21219 0.22049 0.23241 0.23453 0.24008 0.24580 0.24859 0.25154 0.26169 0.27287 0.27618 0.27897 0.28431 0.28982 0.29405 0.29502 0.30052 0.30462 0.31421 0.32235 0.32716 0.32839 0.33711 0.33848 0.34360 0.35069 0.35315 0.35636 0.36408 0.36651 0.37418 0.37892 0.38509 0.39022 0.39513 0.39780 0.40939 0.41133 0.42380 0.43035 0.43260 0.43426 0.43745 0.44338 0.45160 0.45854 0.47776 0.47893 0.48307 0.49438 0.50487 0.51738 0.52349 0.53078 0.53753 0.54670 0.56312 0.57411 0.57668 0.58429 0.58717 0.59087 0.60129 0.61355 0.61482 0.62140 0.63196 0.63913 0.65058 0.65300 0.66564 0.67654 0.68052 0.69179 0.70573 0.70914 0.73321 0.73608 0.76011 0.77207 0.77737 0.78538 0.82203 0.82829 0.83551 0.85929 0.87196 0.87957 0.88310 0.90154 0.91274 0.91707 0.92455 0.93933 0.94689 0.95098 0.96804 0.98058 0.99127 1.01299 1.02254 1.03158 1.03784 1.04893 1.09276 1.10619 1.12345 1.13261 1.14323 1.15374 1.15871 1.17242 1.18792 1.19381 1.21228 1.24185 1.27733 1.29788 1.35582 1.38279 1.40339 1.44413 1.47588 1.49879 1.51567 1.56922 1.59369 1.74296 5.07848 5.08331 5.12967 7.38995 22.23701 22.26245 22.47762 22.50167 22.52288 22.55198 22.58358 22.59451 22.60203 22.60769 22.64138 22.64872 22.67027 22.69106 22.72625 22.74137 22.76281 22.79903 31.35262 31.51656 41.41223 41.43494 41.45430 41.55191 191.62944 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.948346 -0.500875 -0.509977 -0.204131 -0.262441 -0.497748 0.003373 -0.194605 0.376132 -0.551377 -0.549749 0.327185 0.410146 0.014818 -0.655242 0.334653 -0.411979 -0.362130 -0.236187 -0.053153 -0.261847 -0.249568 -0.203192 -0.202940 -0.215177 0.247056 0.244275 0.241062 0.241687 0.295321 0.248302 0.293024 0.235836 0.332772 0.301122 0.291331 0.251108 0.243956 0.240807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C C C C C C C C C C C C C 0.948346 -0.500875 -0.509977 -0.204131 -0.262441 -0.164976 0.003373 -0.194605 0.376132 -0.060045 -0.066999 0.327185 0.410146 0.014818 -0.359921 0.334653 -0.163677 -0.069106 -0.000350 -0.053153 0.039275 0.041763 0.047916 0.041016 0.025631 0.00000 2.33158157e+00 7.61907389e-01 2.51701890e+00 3.24430467e+02 -1.40746397e+01 2.96007391e+02 3.79171747e+01 3.35017447e+00 1.96303647e+02 -12.1931 -5.7394 -3.0503 -0.0013 0.0008 0.0009 12.4455 20.8206 32.9214 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 9.7799 20.6319 32.8475 46.1486 68.4655 73.1541 90.7376 103.1252 131.8449 141.1923 163.9571 177.1302 200.0736 221.0713 223.6570 240.6970 245.6522 321.5587 329.5344 352.6381 365.3400 386.9770 402.5370 411.5051 438.2215 445.4922 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