Gaussian 09 GINC-KIMIK2063 CBGUSER 000207480 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2772999999998 0 1 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17037.inp" -scrdir="/scratch/" chk=000207480.chk nprocshared=4 mem=3GB #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 000207480 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 32 32 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 17 17 18 18 14 15 16 19 7 7 8 9 10 11 15 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 16 17 18 33 19 34 1.7284 1.7723 1.731 1.7224 1.2187 1.2221 1.4977 1.5021 1.5007 1.4151 1.3227 1.4435 1.5033 1.1162 1.1164 1.5291 1.1116 1.1138 1.5277 1.1121 1.1145 1.3705 1.0987 1.096 1.0951 1.0984 1.0965 1.095 1.0808 1.4318 1.3817 1.4245 1.0837 1.3798 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 8 8 9 11 3 3 4 5 5 5 11 11 20 5 5 5 12 12 22 5 5 5 13 13 24 6 6 8 9 9 9 26 26 27 10 10 10 29 29 30 1 1 11 1 1 6 2 2 15 16 16 18 17 17 19 2 2 7 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 19 9 10 10 15 4 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 14 14 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 6 16 16 15 17 17 18 33 33 19 34 34 7 18 18 90.409 91.599 111.0888 111.8864 111.5041 111.783 125.4489 118.5752 115.9759 108.8816 113.1873 111.5757 109.6611 107.9032 105.4724 109.9589 112.7922 108.1911 110.1233 108.8726 106.7675 110.8518 112.6237 107.3347 110.0488 109.1203 106.6862 117.0145 114.9659 128.0053 110.9627 112.1344 110.9525 106.935 107.839 107.8128 111.0878 112.2388 110.9495 106.8341 107.8342 107.6782 110.2161 123.1965 126.5827 112.6258 121.6166 125.7576 118.8998 111.4024 129.6978 112.7972 124.7849 122.4179 111.9573 123.7888 124.2539 119.1134 112.244 128.6426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 19 19 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 11 11 3 3 4 4 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 8 8 1 1 6 6 2 2 15 15 16 16 33 33 17 17 34 34 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 15 15 16 16 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 15 15 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 32 6 16 15 17 7 18 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 8 14 1 16 2 18 2 18 6 14 6 14 6 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 32 1 32 2 17 2 17 18 33 18 33 19 34 19 34 2 7 2 7 -0.0689 -179.3279 0.0709 -179.9678 179.9854 -0.0137 -179.9856 0.0152 -134.4496 103.3191 -15.462 100.2181 -22.0133 -140.7944 161.2064 -75.4521 42.4179 -73.2475 50.0939 167.964 -65.4278 58.3634 175.4891 169.4691 -66.7397 50.3861 -178.7418 -0.0022 -0.0518 179.9888 -179.991 0.008 0.015 -179.986 -159.4792 21.9711 -35.1398 146.3104 79.2616 -99.2882 -50.2567 69.2539 -170.1235 -175.1468 -55.6362 64.9864 68.1123 -172.3771 -51.7544 -50.2808 69.2576 -170.2224 -175.5344 -55.996 64.524 67.7212 -172.7405 -52.2205 0.0556 179.2834 178.6305 -2.1418 -179.9526 0.0464 0.0034 -179.9977 0.009 -179.9839 -179.99 0.0171 0.0024 -179.9981 179.9954 -0.005 -0.0128 179.9881 179.9876 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9403 LenP2D= 29154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00223 0.00345 0.00450 0.00543 0.00732 0.01116 0.01592 0.01638 0.01665 0.01700 0.01757 0.01886 0.01979 0.02014 0.02070 0.02138 0.02245 0.02511 0.04236 0.04471 0.04824 0.05113 0.05401 0.05409 0.05460 0.05504 0.05645 0.05694 0.06525 0.09402 0.09533 0.09796 0.10141 0.12801 0.12967 0.13974 0.14742 0.14918 0.15346 0.15806 0.15914 0.16004 0.16054 0.16287 0.16302 0.17543 0.19673 0.19956 0.21893 0.22825 0.23067 0.23588 0.24571 0.24661 0.24911 0.25029 0.25108 0.25533 0.25582 0.26065 0.27695 0.28372 0.29760 0.30146 0.31542 0.31795 0.32152 0.32204 0.32325 0.32378 0.32553 0.32715 0.32952 0.33861 0.33910 0.34001 0.34166 0.34269 0.34505 0.35240 0.35405 0.35567 0.36638 0.38466 0.39021 0.40406 0.40848 0.41026 0.43199 0.45881 0.48514 0.49440 0.58470 0.75642 0.93990 RFO step: Lambda=-1.03574333D-07. 1 2 0.00153934 0.00000095 0.00000065 0.00000020 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 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 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 3.37805 3.49999 3.42206 3.40489 2.45067 2.45562 2.80012 2.82121 2.81541 2.63957 2.51595 2.71811 2.86105 2.08968 2.11078 2.90932 2.11467 2.08974 2.91061 2.11532 2.08659 2.62871 2.08684 2.08791 2.08930 2.08591 2.08870 2.08957 2.05450 2.72159 2.65330 2.69176 2.06545 2.63292 2.06153 1.51688 1.54096 1.94484 1.96398 1.97334 1.97102 2.17743 2.05489 2.05087 1.96071 1.90198 1.97227 1.88507 1.88844 1.85031 1.97743 1.93721 1.87246 1.91911 1.89348 1.85924 1.97385 1.94173 1.87482 1.91821 1.89290 1.85746 2.08842 2.00723 2.18711 1.92535 1.96202 1.92232 1.88348 1.89365 1.87493 1.92325 1.96040 1.92412 1.88411 1.89640 1.87362 1.95165 2.12131 2.21021 1.97799 2.12067 2.18452 2.06891 1.95611 2.25817 1.98505 2.14505 2.15309 1.95838 2.18567 2.13914 2.09374 1.98428 2.20517 0.00225 -3.13440 -0.00380 3.13965 3.14071 0.00018 3.14156 -0.00001 -1.38007 2.81480 0.76271 2.66557 0.57726 -1.47483 2.76331 -1.35072 0.67400 -1.28736 0.88180 2.90652 -1.29441 0.87437 2.90077 2.76628 -1.34812 0.67827 3.10941 -0.00260 0.00434 -3.13920 3.14158 -0.00004 -0.00002 3.14154 2.83329 -0.34117 -1.35176 1.75696 0.64395 -2.53051 -1.00176 1.10134 -3.09168 3.10246 -1.07762 1.01254 1.07550 -3.10459 -1.01443 -1.00334 1.09802 -3.09650 3.09827 -1.08355 1.00512 1.07426 -3.10756 -1.01890 -0.00043 3.13591 -3.11051 0.02583 -3.13759 0.00272 0.00610 -3.13678 -0.00032 3.14079 -3.14070 0.00041 0.00031 -3.14137 -3.14079 0.00072 -0.00016 3.14146 3.14151 -0.00005 -0.00001 -0.00007 0.00001 0.00000 -0.00008 -0.00004 0.00004 -0.00005 -0.00006 -0.00005 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00004 0.00000 -0.00005 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00004 0.00003 0.00030 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-0.00012 -0.00003 -0.00005 0.00012 -0.00015 0.00002 0.00021 0.00010 0.00005 -0.00006 3.37801 3.49970 3.42216 3.40489 2.45055 2.45560 2.80023 2.82102 2.81524 2.63946 2.51602 2.71810 2.86119 2.08972 2.11079 2.90927 2.11474 2.08970 2.91063 2.11535 2.08657 2.62883 2.08687 2.08795 2.08927 2.08592 2.08862 2.08956 2.05450 2.72160 2.65330 2.69174 2.06545 2.63293 2.06153 1.51696 1.54095 1.94477 1.96393 1.97368 1.97103 2.17742 2.05493 2.05083 1.96058 1.90204 1.97224 1.88508 1.88861 1.85025 1.97765 1.93734 1.87229 1.91909 1.89338 1.85914 1.97363 1.94194 1.87483 1.91824 1.89291 1.85742 2.08876 2.00722 2.18678 1.92536 1.96224 1.92213 1.88352 1.89366 1.87482 1.92324 1.96021 1.92418 1.88417 1.89640 1.87372 1.95157 2.12132 2.21028 1.97799 2.12078 2.18441 2.06886 1.95608 2.25824 1.98508 2.14500 2.15311 1.95838 2.18569 2.13911 2.09375 1.98429 2.20514 0.00215 -3.13411 -0.00377 3.13977 3.14090 0.00039 3.14142 -0.00025 -1.38041 2.81450 0.76247 2.66487 0.57659 -1.47544 2.76385 -1.34993 0.67465 -1.28666 0.88274 2.90732 -1.29534 0.87348 2.89995 2.76520 -1.34917 0.67730 3.10931 -0.00271 0.00437 -3.13924 3.14155 0.00004 -0.00004 -3.14155 2.83256 -0.34187 -1.35250 1.75626 0.64323 -2.53119 -1.00034 1.10298 -3.09017 3.10356 -1.07631 1.01373 1.07677 -3.10309 -1.01306 -1.00382 1.09748 -3.09700 3.09765 -1.08423 1.00447 1.07366 -3.10823 -1.01952 -0.00029 3.13564 -3.11041 0.02552 -3.13773 0.00257 0.00604 -3.13685 -0.00045 3.14075 -3.14082 0.00038 0.00026 -3.14125 -3.14094 0.00074 0.00005 3.14156 3.14156 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.006389 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675473e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 17 17 18 18 14 15 16 19 7 7 8 9 10 11 15 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 16 17 18 33 19 34 1.7876 1.8521 1.8109 1.8018 1.2968 1.2995 1.4818 1.4929 1.4898 1.3968 1.3314 1.4384 1.514 1.1058 1.117 1.5395 1.119 1.1058 1.5402 1.1194 1.1042 1.3911 1.1043 1.1049 1.1056 1.1038 1.1053 1.1058 1.0872 1.4402 1.4041 1.4244 1.093 1.3933 1.0909 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 14 16 8 8 9 11 3 3 4 5 5 5 11 11 20 5 5 5 12 12 22 5 5 5 13 13 24 6 6 8 9 9 9 26 26 27 10 10 10 29 29 30 1 1 11 1 1 6 2 2 15 16 16 18 17 17 19 2 2 7 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 19 9 10 10 15 4 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 14 14 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 6 16 16 15 17 17 18 33 33 19 34 34 7 18 18 86.9108 88.2908 111.431 112.5275 113.0639 112.9311 124.7574 117.7365 117.5061 112.3403 108.9755 113.0026 108.0067 108.1998 106.0152 113.2983 110.9939 107.2841 109.9569 108.4883 106.5263 113.0931 111.253 107.4195 109.9055 108.455 106.4245 119.6578 115.0057 125.3123 110.3142 112.4155 110.1409 107.9152 108.4983 107.4256 110.1943 112.3227 110.2441 107.9514 108.6559 107.3505 111.8213 121.5423 126.6356 113.3305 121.5055 125.1639 118.5398 112.0766 129.3835 113.735 122.9021 123.3629 112.207 125.2294 122.5636 119.9625 113.6906 126.3469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 19 19 16 16 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 11 11 3 3 4 4 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 8 8 1 1 6 6 2 2 15 15 16 16 33 33 17 17 34 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 15 15 16 16 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 15 15 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 32 6 16 15 17 7 18 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 8 14 1 16 2 18 2 18 6 14 6 14 6 14 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 32 1 32 2 17 2 17 18 33 18 33 19 34 19 34 2 7 2 0.129 -179.5877 -0.2179 179.889 179.9493 0.0105 179.9979 -0.0006 -79.0724 161.276 43.7003 152.726 33.0745 -84.5013 158.326 -77.3905 38.6174 -73.7603 50.5232 166.5311 -74.1642 50.0979 166.2016 158.4962 -77.2417 38.8621 178.1558 -0.1488 0.2486 -179.8629 179.9993 -0.0025 -0.0012 -180.003 162.3354 -19.5476 -77.4504 100.6666 36.8957 -144.9873 -57.3964 63.1023 -177.1404 177.7581 -61.7432 58.0141 61.6215 -177.8799 -58.1226 -57.4874 62.912 -177.4164 177.5179 -62.0827 57.5889 61.5503 -178.0503 -58.3787 -0.0249 179.6742 -178.2194 1.4797 -179.7707 0.1559 0.3494 -179.724 -0.0182 179.9538 -179.9486 0.0234 0.0178 -179.987 -179.9541 0.0411 -0.0094 179.9923 179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2772999999998 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.401405 0.000000 7.428717 3.851695 0.000000 7.161974 2.845929 2.169376 0.000000 4.577128 6.740813 10.552234 9.405244 0.000000 2.587337 3.073243 6.852993 5.853402 3.723497 0.000000 6.661191 2.733083 1.218658 1.222099 9.468787 5.791908 0.000000 4.030725 5.411856 9.256100 8.018944 1.497716 2.488916 8.140722 0.000000 5.740969 7.861137 11.695022 10.461740 1.502058 4.880333 10.589457 2.473509 0.000000 5.329889 7.217146 10.964256 9.766172 1.500743 4.407096 9.878342 2.484172 2.482145 0.000000 2.550046 4.483498 8.228172 7.267356 2.441363 1.415056 7.191309 1.503286 3.626722 3.336957 0.000000 6.391368 9.102037 12.896046 11.789125 2.482407 6.046363 11.831353 3.793375 1.529104 3.079709 4.679425 0.000000 4.708091 6.606465 10.166371 9.136583 2.493625 4.057214 9.147288 3.015648 3.827373 1.527674 3.232797 4.339650 0.000000 1.728417 5.137688 8.630183 7.983391 2.890539 2.348971 7.711049 2.583635 4.026652 3.799688 1.370476 4.688853 3.522334 0.000000 1.772302 2.727993 6.153573 5.559085 4.684677 1.322706 5.228450 3.645937 5.884794 5.356195 2.267397 6.887287 4.762973 2.484393 0.000000 2.802078 1.731000 4.744327 4.369772 6.062350 2.452131 3.881330 4.930700 7.255756 6.645864 3.651943 8.306745 5.940981 3.887938 1.431794 0.000000 3.273956 2.578927 4.271450 4.561221 7.208864 3.754404 3.730067 6.184154 8.415996 7.785335 4.807956 9.356160 6.963659 4.743058 2.546803 1.381663 0.000000 4.686011 2.582577 2.888045 3.578311 8.392320 4.771874 2.544614 7.259010 9.589702 8.910535 5.984801 10.619219 8.069863 6.084777 3.734097 2.337377 1.424478 0.000000 5.229499 1.722392 2.291663 2.263319 8.292002 4.585041 1.443517 7.024236 9.448953 8.759482 5.944998 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22734 0.97776 1.00687 1.09358 0.82053 1.79418 1.80547 1.79758 0.21046 0.20940 0.21000 0.65805 0.79405 0.70121 0.32965 0.81406 0.45657 0.74108 1.22727 0.97888 1.00472 1.11243 0.82907 1.79358 1.80587 1.79695 0.21058 0.20887 0.20993 0.65106 0.80502 0.69658 0.31414 0.76720 0.38450 1.13260 0.85892 0.98294 0.90728 0.92737 1.06054 1.36028 0.17060 0.35496 0.42695 1.13260 0.85892 0.98204 0.91064 1.27337 1.05692 1.01845 0.37560 0.35953 0.22424 1.15952 0.83077 0.83808 0.77875 0.92372 0.89203 1.15909 0.12227 0.04092 0.36794 1.15976 0.83027 0.88483 0.76108 0.91669 0.87270 1.13281 -0.07737 0.27652 0.27083 1.15945 0.83057 0.89929 0.53750 0.99089 1.00161 1.00573 0.05779 0.28190 0.13762 1.17430 0.81412 0.72872 0.69512 0.83437 0.92569 0.88708 0.04206 0.19288 0.17587 1.17437 0.81424 0.73525 0.61297 0.82828 0.87973 0.90987 0.07309 0.15127 0.13434 1.17436 0.81424 0.73434 0.61559 0.90865 0.78728 0.92519 0.12243 0.04847 0.19671 1.17447 0.81396 0.77638 0.30319 0.87680 0.79828 0.88191 -0.19668 0.22760 -0.02345 1.17422 0.81432 0.72739 0.67084 0.91248 0.92076 0.88814 0.19760 0.22271 0.16734 1.17421 0.81431 0.72625 0.68683 0.88997 0.90652 0.92913 0.15259 0.18552 0.23469 1.17431 0.81401 0.75107 0.69931 0.86372 0.83342 0.95623 0.14690 0.28652 0.17897 1.17435 0.81387 0.75480 0.60122 0.93025 0.84290 0.83667 -0.02690 0.25340 0.09881 1.17428 0.81380 0.74463 0.67200 0.94996 0.83654 0.86105 -0.08706 0.27273 -0.18244 1.17431 0.81407 0.75035 0.53444 0.88975 0.79993 0.95134 0.01652 0.22502 0.13987 1.17437 0.81411 0.75693 0.49536 0.96472 0.76521 0.89295 0.15133 0.20082 0.02904 1.17425 0.81402 0.76222 0.49869 0.83381 0.91212 0.89051 -0.02639 0.28876 0.01721 0.50795 0.25456 0.50735 0.25842 0.51490 0.29664 0.51451 0.27893 0.51425 0.29364 0.51467 0.27577 0.51068 0.26297 0.51609 0.26924 0.51357 0.26892 0.51181 0.25380 0.51541 0.25320 0.51388 0.26664 0.50204 0.18744 0.51314 0.21444 0.50777 0.19936 -5.2531 0.8295 4.8723 7.2127 -132.5455 -125.7278 -141.1302 2.9595 22.3196 -3.9479 0.5890 7.4067 -7.9957 2.9595 22.3196 -3.9479 -248.0312 33.3852 152.5467 -25.4705 34.3283 148.4307 -89.9443 25.3044 23.0842 -17.6785 -10497.4317 -749.8745 -2349.1092 783.3743 2048.8629 612.1425 -166.8581 1633.1344 -236.6171 -1713.1584 -2365.0529 -485.8158 -169.0818 434.4638 282.7504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2772999999998 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.556601 0.000000 7.525914 3.998979 0.000000 7.388762 2.966629 2.300404 0.000000 4.682194 6.811426 10.733550 9.637969 0.000000 2.675084 3.112971 6.981708 6.042979 3.766434 0.000000 6.767858 2.811409 1.296841 1.299460 9.612541 5.885062 0.000000 4.119171 5.457912 9.425780 8.237733 1.481761 2.517160 8.269207 0.000000 5.046221 7.160079 10.989385 9.929218 1.492921 4.273727 9.892133 2.457842 0.000000 6.026880 7.917011 11.890682 10.644913 1.489849 4.965296 10.727046 2.471204 2.488207 0.000000 2.641805 4.508483 8.336548 7.437998 2.488630 1.396799 7.267252 1.514003 3.150977 3.766598 0.000000 5.690842 8.456017 12.175297 11.275783 2.533207 5.529078 11.141034 3.809669 1.539544 3.163259 4.310805 0.000000 6.247094 8.293454 12.192422 11.013670 2.528248 5.395845 11.058179 3.147511 3.832950 1.540226 4.225056 4.339410 0.000000 1.787587 5.211227 8.735756 8.175980 2.921761 2.351329 7.800300 2.581082 3.457813 4.252663 1.391055 4.172028 4.556508 0.000000 1.852117 2.800984 6.243723 5.732078 4.746042 1.331386 5.297858 3.682371 5.155022 6.035974 2.274377 6.214269 6.367628 2.503790 0.000000 2.879653 1.810874 4.815357 4.512278 6.127389 2.460767 3.927109 4.968482 6.473757 7.387152 3.658901 7.565162 7.701848 3.920407 1.440201 0.000000 3.335736 2.676174 4.265330 4.662304 7.300428 3.784368 3.726692 6.244036 7.592346 8.604135 4.841857 8.543208 8.860284 4.798867 2.571323 1.404066 0.000000 4.752415 2.684221 2.867793 3.657684 8.490069 4.814385 2.526974 7.329646 8.763997 9.754619 6.022672 9.797215 10.023147 6.143636 3.768486 2.368621 1.424415 0.000000 5.333293 1.801793 2.342422 2.341778 8.402562 4.646331 1.438360 7.112677 8.697056 9.578353 5.994696 9.886415 9.898156 6.423511 3.921808 2.516163 2.338885 1.393283 0.000000 4.597425 5.645178 9.590632 8.328339 2.117552 2.917498 8.418867 1.105812 3.387377 2.528625 2.133098 4.637766 2.703754 3.148258 4.077900 5.281718 6.566053 7.595274 7.315250 0.000000 4.728290 5.221228 9.206073 7.830012 2.176415 2.657497 7.998354 1.116976 2.644306 2.979117 2.143878 4.164135 3.900797 3.391167 3.939879 5.051311 6.398829 7.345484 6.954685 1.775387 0.000000 5.940276 7.445456 11.298453 10.058236 2.162897 4.766738 10.152571 2.880146 1.119037 2.699538 3.829947 2.190541 4.211336 4.402002 5.781118 7.006793 8.199833 9.270724 9.056045 3.728407 2.657440 0.000000 4.325873 6.389017 10.105830 9.152501 2.105401 3.645527 9.048626 2.514908 1.105841 3.404964 2.707773 2.161675 4.624176 2.974968 4.387398 5.641375 6.705970 7.862518 7.840393 3.596869 2.596910 1.783015 0.000000 6.649991 7.898348 11.897086 10.466286 2.163725 5.161135 10.682650 2.682849 2.914607 1.119381 4.164609 3.826414 2.190734 4.932515 6.364276 7.621504 8.920772 9.966646 9.635206 2.638046 2.792764 2.700342 3.783424 0.000000 6.645050 8.834495 12.792237 11.589869 2.103285 5.835421 11.644403 3.389253 2.555063 1.104178 4.572496 2.700435 2.160612 4.860813 6.839537 8.222285 9.393770 10.587728 10.469633 3.603265 3.833230 2.712660 3.623513 1.780782 0.000000 5.124573 8.422333 12.034637 11.317323 2.782004 5.459366 11.064266 4.003105 2.184066 3.572747 4.192314 1.104306 4.446498 3.704968 5.953038 7.326086 8.184849 9.508134 9.742747 4.789035 4.579611 3.109376 2.511814 4.436416 3.209327 0.000000 6.570111 9.298837 13.100203 12.114935 2.857535 6.308277 12.033712 4.286188 2.210929 2.935862 5.030377 1.104876 4.038718 4.950780 7.082708 8.464386 9.485381 10.743278 10.792176 4.934535 4.662895 2.573145 3.102785 3.594162 2.132605 1.786304 0.000000 6.202623 8.835697 12.437339 11.571030 3.479127 6.085673 11.431192 4.602964 2.182833 4.142854 5.000927 1.105609 5.406919 4.862220 6.703229 7.971969 8.896501 10.109943 10.206702 5.525123 4.772220 2.515384 2.486885 4.653472 3.634717 1.793491 1.781786 0.000000 5.944966 8.568121 12.377681 11.383524 2.775495 5.588916 11.305452 3.561174 4.019069 2.182771 4.324206 4.231872 1.103815 4.308268 6.379340 7.755103 8.799009 10.042160 10.069299 3.254405 4.488710 4.629955 4.746175 3.108153 2.508585 4.077796 3.952985 5.334544 0.000000 5.954873 7.609303 11.456940 10.246990 2.849812 4.893182 10.320172 2.918003 4.299190 2.210698 3.903887 5.065150 1.105292 4.396787 5.875327 7.122560 8.297348 9.390601 9.206241 2.134058 3.672381 4.671423 4.911411 2.574200 3.101163 5.130820 4.934991 6.119670 1.786654 0.000000 7.349318 9.245211 13.151891 11.886838 3.475800 6.422421 11.996863 4.124644 4.635173 2.184857 5.295117 5.018603 1.105751 5.661655 7.434415 8.744445 9.922304 11.056979 10.879941 3.613758 4.739389 4.845527 5.529060 2.514308 2.489497 5.218668 4.506499 6.045420 1.794981 1.781377 0.000000 2.531958 6.298350 9.787545 9.263121 2.726648 3.389754 8.874925 2.937595 3.252330 3.942350 2.218542 3.599711 4.181262 1.087193 3.577416 4.976175 5.765311 7.142778 7.488018 3.478183 3.873181 4.320230 3.004292 4.809744 4.363466 2.940045 4.289700 4.375446 3.724733 4.244662 5.255781 0.000000 3.016474 3.729857 5.067953 5.711374 7.435459 4.240492 4.701235 6.542013 7.704284 8.775583 5.057639 8.486144 8.983229 4.704868 2.918155 2.198466 1.092987 2.221699 3.371275 6.905395 6.838842 8.424979 6.817091 9.217674 9.493841 7.999956 9.439558 8.832817 8.788234 8.492550 10.066559 5.546926 0.000000 5.520187 3.730344 2.666612 4.117136 9.494462 5.864912 2.842999 8.373028 9.742784 10.778586 7.028135 10.712284 11.019908 7.036996 4.756480 3.405173 2.238706 1.090913 2.183463 8.641737 8.416274 10.278810 8.817719 11.024514 11.592945 10.370802 11.678046 10.994471 10.988313 10.391291 12.061562 7.991982 2.654877 0.000000 0.7686525 0.1112916 0.1042721 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9294 LenP2D= 28672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.24D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1575.21330913462 -1575.31018115373 -0.096872019112 -1573.10105377493 2.209127378800 -1575.41926069965 -2.318206924721 -1574.29129156183 1.127969137824 -1575.65632428994 -1.365032728116 -1575.29418670934 0.362137580608 -1575.70931020942 -0.415123500081 -1575.76875009449 -0.059439885074 -1575.77977272471 -0.011022630223 -1575.78127389898 -0.001501174268 -1575.78146719744 -0.000193298455 -1575.78148423158 -0.000017034145 -1575.78148914166 -0.000004910080 -1575.78153908267 -0.000049941007 -1575.78153468646 0.000004396207 -1575.78154061149 -0.000005925027 -1575.78154060827 0.000000003217 -1575.78154069229 -0.000000084022 -1575.78154078288 -0.000000090585 -1575.78154078700 -0.000000004121 -1575.78154078720 -0.000000000195 -1575.78154078727 -0.000000000074 -1575.78154078724 0.000000000026 -1575.78154079 24 1.571305116341e+03 -6.965584589028e+03 2.190296471572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06673068e+00 3.26363905e-01 1.91691743e+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 16 16 8 8 7 7 7 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 0.028346834 0.002366848 0.042391309 -0.037070096 -0.002353835 -0.045828283 0.097935792 -0.002511435 0.019524208 -0.045772360 -0.005783711 -0.091777047 -0.011615319 -0.009696512 -0.016381712 -0.016084378 -0.000597433 -0.005656488 -0.041603547 0.006779291 0.059511019 -0.002578325 0.002422119 0.005240551 0.005874559 -0.001292462 0.007670185 -0.001604543 -0.002395009 0.013072414 0.009765986 -0.003194950 -0.034411438 -0.003019255 -0.000569220 0.002491967 0.002652756 0.003102349 0.000995745 -0.017016336 0.000052096 0.001687701 -0.000040081 -0.000858104 -0.005647186 -0.010466314 0.002021186 0.014271057 0.018419549 -0.000094177 0.008252806 0.009669015 0.000635875 0.012455814 0.016660983 0.000175140 0.011012428 0.000619819 -0.000553965 0.003119871 -0.002100822 0.005706929 0.002535917 -0.000979359 0.000958134 -0.003671876 0.000107027 0.005168242 0.000033112 -0.000645516 -0.002306139 -0.004142421 0.005145921 -0.001882358 -0.003106927 0.003874878 -0.001504249 0.001966265 -0.003602142 0.004294814 -0.001012045 -0.005988927 -0.003799599 -0.000069016 -0.000954016 -0.000726288 0.003781658 0.003477844 -0.001055743 -0.004269656 -0.002114509 0.006454842 -0.002127436 -0.001657136 0.000702364 0.002623148 -0.001110151 0.000534893 0.005971700 0.003472169 -0.000199932 -0.000507347 0.097935792 0.018911076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1575.81225611212 -1575.81228889660 -0.000032784480 -1575.81226734708 0.000021549514 -1575.81225902773 0.000008319353 -1575.81226765648 -0.000008628749 -1575.81226837911 -0.000000722632 -1575.81226842841 -0.000000049302 -1575.81226852503 -0.000000096620 -1575.81226852618 -0.000000001148 -1575.81226852639 -0.000000000208 -1575.81226852637 0.000000000016 -1575.81226852632 0.000000000051 -1575.81226853 12 1.570081000234e+03 -6.891841674309e+03 2.154178283676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.156488 -88.147813 -18.797624 -18.797593 -14.214124 -14.033493 -14.002392 -10.000657 -9.997457 -9.986251 -9.965793 -9.954561 -9.953878 -9.951012 -9.942482 -9.928979 -9.928667 -9.893003 -9.892225 -7.756873 -7.748986 -5.778998 -5.774151 -5.770464 -5.768052 -5.766320 -5.760953 -1.106102 -0.950500 -0.917745 -0.852431 -0.848570 -0.761054 -0.756711 -0.725162 -0.711513 -0.696657 -0.678285 -0.646977 -0.612470 -0.586895 -0.570039 -0.543810 -0.518734 -0.510563 -0.504283 -0.488756 -0.470212 -0.459963 -0.443798 -0.441856 -0.432363 -0.424779 -0.406562 -0.403602 -0.403113 -0.398257 -0.390102 -0.377355 -0.368853 -0.356280 -0.348767 -0.346067 -0.342619 -0.334896 -0.323872 -0.321525 -0.309237 -0.298678 -0.284913 -0.268140 -0.266921 -0.258430 -0.256819 -0.254149 -0.237234 -0.219925 -0.178153 -0.148011 -0.100286 -0.044832 -0.042136 -0.028354 -0.010866 0.002610 0.017856 0.047994 0.071370 0.074470 0.078616 0.087759 0.095607 0.101009 0.110690 0.115148 0.116883 0.123931 0.130397 0.138838 0.149596 0.154041 0.158827 0.163014 0.169065 0.173950 0.177671 0.180715 0.185305 0.199451 0.203495 0.209088 0.213306 0.220348 0.236864 0.247165 0.250233 0.253853 0.256961 0.262565 0.279088 0.280775 0.286829 0.291170 0.300858 0.306658 0.316982 0.322843 0.330154 0.340922 0.344420 0.347480 0.356628 0.364626 0.369670 0.374607 0.378432 0.380776 0.390733 0.393960 0.408836 0.412057 0.424964 0.434999 0.442407 0.448964 0.456171 0.475568 0.484829 0.493550 0.504147 0.508058 0.517153 0.527309 0.532267 0.545085 0.548542 0.564976 0.568250 0.582010 0.587794 0.595870 0.626426 0.637802 0.664448 0.674949 0.679727 0.720496 0.731758 0.740611 0.758007 0.773586 0.783849 0.795454 0.839689 0.847762 0.866031 0.869016 0.882658 0.889356 0.897609 0.914206 0.929326 0.953323 0.971543 0.979554 1.001191 1.018101 1.042356 1.050377 1.054197 1.068029 1.080326 1.094580 1.108956 1.129398 1.130603 1.167514 1.177996 1.213335 1.238632 1.283501 1.338526 1.358974 1.363106 1.415516 1.456370 1.506003 1.537443 1.734873 5.053527 5.067353 5.090786 5.112597 5.201381 5.218923 7.408204 7.530152 22.322236 22.399679 22.423992 22.504012 22.533661 22.550239 22.600009 22.628330 22.640590 22.647915 22.657332 22.713983 31.339231 31.519943 31.530151 41.450251 41.552220 191.668900 191.809835 121.095756 121.095913 29.116870 29.117394 22.046959 22.045356 22.049760 15.953751 15.953815 15.953494 15.955405 15.954832 15.953596 15.954661 15.956836 15.959036 15.959064 15.957079 15.957089 18.393811 18.392583 17.455595 17.461721 17.455325 17.472192 17.460251 17.470256 2.477603 2.804910 1.836286 1.719386 1.741281 1.876730 2.177750 1.805188 2.065944 1.392912 1.691945 1.812417 1.709488 1.745482 1.394931 1.634566 1.621523 1.760785 1.808362 1.929448 1.678322 1.452649 1.527498 2.190768 1.254344 1.227467 1.402864 1.447224 1.240810 1.241647 1.131311 1.614122 1.401403 1.319139 1.281682 1.713941 1.792572 1.222354 1.236721 1.232922 1.266408 1.202343 1.495451 1.850386 1.798984 2.038596 2.297729 2.082095 2.573530 1.530711 1.689175 2.247474 2.022457 2.294651 1.859072 2.144591 1.837528 2.597180 1.736907 2.299437 2.690250 1.133927 1.360267 1.126075 1.583316 1.370334 1.538033 1.525120 1.305926 1.772924 1.294424 1.212276 1.486370 1.188181 1.446744 1.064251 1.257884 1.340895 1.335262 1.191584 1.295528 1.525057 1.608583 1.628202 1.913288 1.940970 1.656094 1.387271 1.358390 1.416392 1.558641 1.487541 1.363020 1.315132 2.600719 1.388951 1.599054 1.787523 1.732544 1.565987 1.750622 1.560726 2.001776 1.911105 1.765587 1.637704 2.061545 2.206383 1.975065 1.835657 2.152362 2.158850 1.942050 2.049441 2.408915 2.614806 2.291375 2.425931 2.582472 2.337309 2.558094 1.904855 2.198488 2.537970 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22728 0.97868 1.00652 1.09649 0.84602 1.79401 1.80456 1.79606 0.21086 0.20980 0.21060 0.65017 0.77792 0.67625 0.39908 0.79290 0.48558 0.74113 1.22719 0.98002 1.00422 1.11685 0.85853 1.79286 1.80540 1.79493 0.21105 0.20926 0.21058 0.63585 0.79374 0.66512 0.37733 0.76296 0.40825 1.13278 0.85882 0.99193 0.93287 0.90265 1.04292 1.33525 0.21496 0.36127 0.44075 1.13278 0.85881 0.99216 0.93489 1.26921 1.07286 0.93618 0.41462 0.38217 0.22418 1.15942 0.83089 0.82954 0.76812 0.91497 0.92404 1.16362 0.09571 0.07388 0.36709 1.15975 0.83029 0.88558 0.75573 0.91801 0.87734 1.12961 -0.04623 0.25041 0.26747 1.15962 0.83052 0.89118 0.63442 0.96783 0.97877 0.97548 0.08214 0.28322 0.11871 1.17428 0.81413 0.72887 0.68609 0.81528 0.95626 0.88207 0.02997 0.19549 0.15359 1.17435 0.81425 0.73323 0.62216 0.91990 0.79795 0.90404 0.13947 0.08217 0.13495 1.17435 0.81425 0.73366 0.61562 0.85843 0.84417 0.92134 0.13446 0.04306 0.17163 1.17446 0.81404 0.77424 0.32190 0.87229 0.80303 0.87940 -0.15041 0.19110 -0.02935 1.17425 0.81435 0.72666 0.67899 0.90593 0.91834 0.88173 0.19540 0.22202 0.16075 1.17425 0.81435 0.72671 0.67927 0.91537 0.86760 0.92283 0.21249 0.13185 0.22882 1.17442 0.81400 0.74937 0.72799 0.84381 0.81573 0.93912 0.17552 0.28149 0.16497 1.17447 0.81387 0.75410 0.62123 0.91152 0.83612 0.80758 -0.01456 0.23124 0.07607 1.17441 0.81381 0.74187 0.71066 0.92623 0.82649 0.82964 -0.04698 0.24240 -0.15678 1.17435 0.81409 0.75182 0.54510 0.87737 0.79839 0.94595 0.03635 0.21042 0.12190 1.17440 0.81411 0.75966 0.50679 0.94567 0.77349 0.89009 0.14002 0.19601 0.02679 1.17437 0.81404 0.75999 0.51305 0.81044 0.88453 0.88155 -0.00213 0.25287 0.00460 0.51165 0.25189 0.50818 0.26412 0.51230 0.29227 0.51646 0.26198 0.51283 0.29703 0.51778 0.27628 0.50951 0.26977 0.51231 0.27688 0.50903 0.27540 0.50897 0.26389 0.51261 0.27786 0.50905 0.27745 0.50050 0.20080 0.50869 0.22496 0.50393 0.19928 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 S S O O N N N 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 0.296132 0.404728 -0.214197 -0.217857 -0.127290 -0.027956 0.078111 -0.436033 -0.322479 -0.310957 0.349311 -0.678414 -0.673544 -0.686439 -0.211635 -0.061762 -0.275746 -0.227021 -0.093304 0.236456 0.227702 0.195439 0.221555 0.190139 0.205947 0.220721 0.210816 0.215566 0.227134 0.209531 0.213507 0.298704 0.266346 0.296786 0.00000 -2.33925658e+00 5.56177307e-01 2.06155607e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9458 1.4137 5.2400 8.0503 -137.7810 -128.1629 -141.9038 4.7334 25.1874 -8.5017 -1.8318 7.7863 -5.9546 4.7334 25.1874 -8.5017 -297.9225 60.1526 158.2171 -45.7046 82.1061 165.1001 -103.5316 42.5276 33.0561 -40.0762 -10673.1352 -1353.2034 -2403.7045 1544.4300 2104.3872 1249.2944 -315.6513 1637.8840 -392.3616 -1913.6921 -2427.8812 -619.6820 -368.9331 500.4029 545.5195 0 -1575.8122685 4.48E-9 2.999E-5 -1.3618708,5.7889555,-4.4270847,3.519181,18.7261878,-6.3208415 C01 [X(C12H15N3O2S2)] -2.3392566 0.5561773 2.0615561 @ -0.000003235 -0.000003498 -0.000090590 0.000010230 0.000007076 -0.000011665 -0.000076195 0.000027401 -0.000021394 0.000013557 -0.000003365 0.000036010 -0.000067440 -0.000027170 0.000052179 -0.000058540 0.000013453 0.000028475 0.000062362 -0.000023776 -0.000006977 -0.000027854 -0.000004669 -0.000027667 0.000013981 0.000046686 0.000024872 0.000047246 -0.000057062 -0.000027001 0.000110812 -0.000010062 -0.000097443 0.000027135 0.000007366 -0.000031663 0.000014245 0.000029475 0.000007423 -0.000039267 0.000001927 0.000060594 0.000022278 0.000000984 0.000097840 -0.000009251 -0.000000715 0.000017346 0.000020132 0.000000503 -0.000014533 -0.000003911 0.000017512 0.000017776 -0.000005744 -0.000009174 -0.000016171 0.000014025 -0.000001340 -0.000012141 -0.000017264 0.000011917 -0.000006374 -0.000010801 -0.000015319 -0.000012397 -0.000015087 0.000012708 -0.000001726 -0.000016243 0.000001700 -0.000010453 0.000007300 -0.000002307 0.000000914 -0.000002270 0.000002080 0.000021002 -0.000022613 -0.000009180 0.000012166 0.000010726 0.000000435 -0.000005877 -0.000004450 -0.000000797 0.000000817 -0.000015054 -0.000021001 0.000009023 0.000004231 -0.000009040 -0.000002514 0.000015714 0.000012129 0.000011051 -0.000001953 0.000004117 0.000001131 0.000003199 0.000001005 -0.000002034 282.2772999999998 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000207480 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2772999999998 0 1 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18379.inp" -scrdir="/scratch/" chk=000207480-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207480 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 32 32 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 (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| 0.000142 0.000044 0.075825 0.028901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.671281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.7701331222 236 540 236 78 78 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 34 34 34 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 0 282.2772999999998 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.556600 0.000000 7.525915 3.998980 0.000000 7.388762 2.966629 2.300404 0.000000 4.682194 6.811426 10.733550 9.637969 0.000000 2.675084 3.112971 6.981708 6.042978 3.766434 0.000000 6.767858 2.811410 1.296841 1.299460 9.612541 5.885062 0.000000 4.119171 5.457911 9.425780 8.237732 1.481761 2.517160 8.269207 0.000000 5.046220 7.160078 10.989385 9.929218 1.492920 4.273727 9.892133 2.457841 0.000000 6.026880 7.917011 11.890682 10.644913 1.489849 4.965295 10.727046 2.471203 2.488207 0.000000 2.641805 4.508482 8.336548 7.437998 2.488630 1.396799 7.267252 1.514003 3.150976 3.766597 0.000000 5.690842 8.456017 12.175298 11.275783 2.533207 5.529079 11.141034 3.809670 1.539545 3.163259 4.310805 0.000000 6.247094 8.293454 12.192422 11.013670 2.528248 5.395845 11.058179 3.147511 3.832950 1.540227 4.225056 4.339410 0.000000 1.787587 5.211227 8.735757 8.175980 2.921761 2.351329 7.800301 2.581082 3.457813 4.252662 1.391056 4.172028 4.556508 0.000000 1.852117 2.800984 6.243723 5.732078 4.746042 1.331386 5.297858 3.682371 5.155021 6.035973 2.274377 6.214269 6.367628 2.503790 0.000000 2.879653 1.810874 4.815357 4.512278 6.127389 2.460767 3.927109 4.968482 6.473757 7.387152 3.658901 7.565162 7.701849 3.920408 1.440202 0.000000 3.335736 2.676175 4.265330 4.662304 7.300428 3.784368 3.726692 6.244036 7.592346 8.604134 4.841858 8.543208 8.860284 4.798868 2.571324 1.404066 0.000000 4.752415 2.684220 2.867793 3.657684 8.490069 4.814384 2.526973 7.329645 8.763996 9.754618 6.022672 9.797214 10.023147 6.143635 3.768485 2.368621 1.424415 0.000000 5.333294 1.801793 2.342422 2.341778 8.402562 4.646331 1.438359 7.112678 8.697056 9.578353 5.994697 9.886416 9.898156 6.423512 3.921808 2.516163 2.338885 1.393283 0.000000 4.597425 5.645178 9.590633 8.328339 2.117552 2.917499 8.418867 1.105813 3.387377 2.528625 2.133099 4.637767 2.703754 3.148258 4.077900 5.281719 6.566053 7.595274 7.315250 0.000000 4.728291 5.221228 9.206074 7.830012 2.176415 2.657498 7.998354 1.116976 2.644305 2.979117 2.143878 4.164135 3.900797 3.391167 3.939879 5.051311 6.398830 7.345484 6.954685 1.775388 0.000000 5.940276 7.445456 11.298454 10.058236 2.162897 4.766738 10.152571 2.880146 1.119037 2.699538 3.829947 2.190541 4.211336 4.402002 5.781118 7.006794 8.199834 9.270724 9.056046 3.728407 2.657440 0.000000 4.325873 6.389016 10.105830 9.152501 2.105401 3.645527 9.048626 2.514907 1.105841 3.404964 2.707772 2.161675 4.624177 2.974968 4.387397 5.641375 6.705970 7.862517 7.840393 3.596870 2.596911 1.783016 0.000000 6.649991 7.898348 11.897086 10.466286 2.163726 5.161135 10.682650 2.682850 2.914607 1.119381 4.164609 3.826414 2.190735 4.932515 6.364276 7.621505 8.920773 9.966646 9.635206 2.638046 2.792764 2.700342 3.783424 0.000000 6.645050 8.834494 12.792237 11.589869 2.103285 5.835421 11.644403 3.389253 2.555062 1.104179 4.572495 2.700435 2.160612 4.860813 6.839537 8.222285 9.393770 10.587728 10.469633 3.603265 3.833230 2.712660 3.623513 1.780782 0.000000 5.124573 8.422333 12.034638 11.317324 2.782004 5.459367 11.064267 4.003105 2.184067 3.572747 4.192314 1.104306 4.446498 3.704968 5.953039 7.326086 8.184849 9.508134 9.742748 4.789035 4.579611 3.109376 2.511814 4.436415 3.209326 0.000000 6.570110 9.298836 13.100203 12.114935 2.857536 6.308278 12.033712 4.286188 2.210929 2.935863 5.030377 1.104876 4.038718 4.950780 7.082708 8.464386 9.485381 10.743277 10.792176 4.934535 4.662895 2.573144 3.102785 3.594162 2.132605 1.786304 0.000000 6.202623 8.835697 12.437339 11.571031 3.479127 6.085674 11.431192 4.602964 2.182834 4.142855 5.000927 1.105609 5.406920 4.862220 6.703230 7.971969 8.896502 10.109943 10.206703 5.525124 4.772220 2.515384 2.486885 4.653472 3.634716 1.793491 1.781785 0.000000 5.944966 8.568120 12.377681 11.383523 2.775495 5.588916 11.305452 3.561174 4.019069 2.182771 4.324206 4.231872 1.103814 4.308268 6.379340 7.755103 8.799009 10.042159 10.069299 3.254404 4.488711 4.629955 4.746175 3.108152 2.508585 4.077796 3.952986 5.334544 0.000000 5.954872 7.609303 11.456940 10.246990 2.849813 4.893182 10.320172 2.918003 4.299190 2.210698 3.903887 5.065150 1.105292 4.396787 5.875327 7.122560 8.297348 9.390601 9.206241 2.134058 3.672381 4.671424 4.911411 2.574200 3.101163 5.130820 4.934992 6.119670 1.786653 0.000000 7.349318 9.245210 13.151891 11.886838 3.475800 6.422420 11.996863 4.124645 4.635172 2.184857 5.295117 5.018603 1.105751 5.661654 7.434415 8.744445 9.922304 11.056978 10.879941 3.613758 4.739389 4.845526 5.529059 2.514308 2.489497 5.218667 4.506499 6.045419 1.794980 1.781376 0.000000 2.531957 6.298349 9.787545 9.263120 2.726648 3.389754 8.874925 2.937595 3.252330 3.942350 2.218542 3.599712 4.181262 1.087193 3.577416 4.976175 5.765311 7.142777 7.488018 3.478183 3.873181 4.320231 3.004292 4.809744 4.363466 2.940046 4.289700 4.375447 3.724733 4.244662 5.255780 0.000000 3.016474 3.729857 5.067953 5.711373 7.435459 4.240492 4.701235 6.542012 7.704284 8.775582 5.057639 8.486144 8.983229 4.704868 2.918155 2.198465 1.092986 2.221699 3.371275 6.905395 6.838842 8.424979 6.817091 9.217674 9.493841 7.999957 9.439557 8.832817 8.788234 8.492550 10.066559 5.546926 0.000000 5.520187 3.730344 2.666612 4.117135 9.494462 5.864911 2.842998 8.373027 9.742783 10.778585 7.028135 10.712284 11.019908 7.036996 4.756480 3.405172 2.238706 1.090913 2.183462 8.641737 8.416274 10.278811 8.817718 11.024513 11.592944 10.370803 11.678045 10.994471 10.988312 10.391291 12.061561 7.991982 2.654877 0.000000 C12H15N3O2S2 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 0 282.2772999999998 AuxInfo=1/0/N:12,13,9,10,17,18,8,14,11,16,19,15,6,5,7,3,4,1,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1/rA:34SSO1O1NN2NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s5;s6s8;s9;s10;s1s11;s1s6;s2s15;s16;s17;s2s7s18;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7686525 0.1112916 0.1042721 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= 11628 NPrTT= 57733 LenC2= 9294 LenP2D= 28672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.24D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1575.23166710142 -1575.32850460943 -0.096837508013 -1572.71479892945 2.613705679978 -1575.26816915208 -2.553370222630 -1573.72573562318 1.542433528900 -1575.56623681022 -1.840501187032 -1574.37241709080 1.193819719412 -1575.50970050719 -1.137283416384 -1574.32061320406 1.189087303128 -1575.76562479781 -1.445011593750 -1575.80089203729 -0.035267239480 -1575.81098221907 -0.010090181781 -1575.81190491837 -0.000922699298 -1575.81218398321 -0.000279064845 -1575.81220618893 -0.000022205721 -1575.81221281683 -0.000006627892 -1575.81231489168 -0.000102074858 -1575.81231236785 0.000002523833 -1575.81231506231 -0.000002694462 -1575.81231525604 -0.000000193727 -1575.81231545194 -0.000000195902 -1575.81231549877 -0.000000046825 -1575.81231550022 -0.000000001457 -1575.81231550034 -0.000000000113 -1575.81231550034 -0.000000000007 -1575.81231550038 -0.000000000033 -1575.81231550 26 1.570080720462e+03 -6.891841015812e+03 2.154177846727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728704. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.98D+03 4.03D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.94D+02 6.80D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.53D+00 1.67D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.98D-03 8.96D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.55D-06 1.38D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.22D-10 1.45D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.63D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.40D-14 Solved reduced A of dimension 500 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.047 -21.520 197.235 11.037 -9.322 111.648 843.156 -82.940 531.235 39.169 -52.439 173.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2932.300S 2017-11-13T17:07:15.000+01:00 -88.15649 -88.14781 -18.79762 -18.79759 -14.21412 -14.03350 -14.00245 -10.00065 -9.99745 -9.98625 -9.96580 -9.95456 -9.95388 -9.95102 -9.94249 -9.92899 -9.92867 -9.89301 -9.89223 -7.75687 -7.74898 -5.77900 -5.77415 -5.77046 -5.76805 -5.76632 -5.76095 -1.10610 -0.95050 -0.91775 -0.85244 -0.84858 -0.76106 -0.75671 -0.72516 -0.71152 -0.69666 -0.67829 -0.64698 -0.61247 -0.58690 -0.57004 -0.54381 -0.51874 -0.51056 -0.50429 -0.48876 -0.47021 -0.45997 -0.44380 -0.44186 -0.43237 -0.42479 -0.40656 -0.40360 -0.40311 -0.39826 -0.39010 -0.37736 -0.36886 -0.35628 -0.34877 -0.34607 -0.34262 -0.33490 -0.32387 -0.32153 -0.30924 -0.29868 -0.28492 -0.26814 -0.26692 -0.25843 -0.25682 -0.25415 -0.23724 -0.21992 -0.17819 -0.14801 -0.10029 -0.04483 -0.04214 -0.02835 -0.01086 0.00261 0.01787 0.04799 0.07137 0.07447 0.07860 0.08775 0.09560 0.10099 0.11068 0.11512 0.11686 0.12392 0.13039 0.13884 0.14960 0.15402 0.15881 0.16301 0.16907 0.17394 0.17767 0.18071 0.18529 0.19945 0.20349 0.20909 0.21330 0.22034 0.23683 0.24717 0.25020 0.25385 0.25695 0.26255 0.27911 0.28077 0.28684 0.29112 0.30085 0.30667 0.31697 0.32283 0.33015 0.34091 0.34443 0.34748 0.35664 0.36462 0.36967 0.37460 0.37847 0.38079 0.39072 0.39396 0.40884 0.41206 0.42495 0.43499 0.44242 0.44896 0.45618 0.47557 0.48483 0.49354 0.50412 0.50805 0.51714 0.52731 0.53226 0.54507 0.54853 0.56500 0.56825 0.58202 0.58782 0.59587 0.62643 0.63777 0.66445 0.67494 0.67971 0.72046 0.73179 0.74061 0.75800 0.77358 0.78386 0.79547 0.83969 0.84779 0.86603 0.86901 0.88268 0.88937 0.89760 0.91420 0.92931 0.95332 0.97154 0.97955 1.00118 1.01812 1.04234 1.05036 1.05417 1.06803 1.08032 1.09458 1.10896 1.12943 1.13062 1.16751 1.17800 1.21334 1.23865 1.28350 1.33852 1.35896 1.36308 1.41550 1.45635 1.50595 1.53745 1.73486 5.05353 5.06735 5.09079 5.11260 5.20137 5.21891 7.40820 7.53015 22.32223 22.39967 22.42399 22.50401 22.53366 22.55024 22.60000 22.62833 22.64059 22.64791 22.65733 22.71398 31.33923 31.51992 31.53011 41.45025 41.55222 191.66890 191.80983 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 S S O O N N N 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 0.296103 0.404723 -0.214200 -0.217869 -0.127211 -0.028040 0.078091 -0.436155 -0.322427 -0.311213 0.349448 -0.678470 -0.673502 -0.686657 -0.211512 -0.061780 -0.275723 -0.227007 -0.093230 0.236485 0.227709 0.195471 0.221549 0.190150 0.206021 0.220762 0.210820 0.215580 0.227158 0.209534 0.213509 0.298762 0.266344 0.296775 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 S S O O N N N C C C C C C C C C C C C 0.296103 0.404723 -0.214200 -0.217869 -0.127211 -0.028040 0.078091 0.028039 0.094592 0.084958 0.349448 -0.031307 -0.023301 -0.387895 -0.211512 -0.061780 -0.009379 0.069768 -0.093230 0.00000 -2.89292295e+00 1.28145127e+00 -1.37673657e-01 3.89047230e+02 -2.15202472e+01 1.97234605e+02 1.10370493e+01 -9.32215750e+00 1.11647810e+02 -3.2677 0.0015 0.0017 0.0018 2.5520 6.7243 19.9421 32.6121 40.7970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8393 32.5446 40.7847 51.4113 62.0682 67.9298 82.4666 92.8706 121.2128 156.8296 167.8105 191.5949 209.0079 218.8846 225.6113 260.9004 290.3930 291.9710 313.9149 337.3928 381.8672 427.5375 444.7180 446.8674 479.4890 503.7939 533.9147 586.2034 594.2682 631.3827 644.9932 658.9502 673.6432 692.3493 729.4015 751.0892 791.8449 796.0612 799.6379 807.4785 819.4588 829.8281 901.3414 934.7770 949.9307 994.4863 997.3238 1018.9840 1065.9142 1076.0689 1085.6448 1095.1225 1109.3371 1113.3738 1163.5414 1184.8084 1202.9330 1207.9808 1239.2134 1244.1428 1269.7597 1290.4894 1297.3568 1327.5928 1346.7317 1362.5885 1367.9727 1379.8232 1389.7867 1391.0792 1449.9639 1453.1425 1466.0789 1469.6105 1472.8393 1478.8898 1484.8765 1485.7336 1492.5336 1505.9971 1562.2254 2861.5763 2870.0406 2889.4650 2984.9233 2985.6319 3026.1453 3029.4470 3044.1155 3077.0484 3080.0044 3088.3680 3092.9819 3176.4662 3212.6941 3251.8166 4.1346 5.2309 5.2045 4.6965 9.6913 3.0527 1.8946 10.3302 2.3122 7.7517 5.6123 1.8564 3.1306 2.0395 3.0176 3.4726 2.9114 3.0306 3.0535 2.8819 5.8780 4.7341 5.2258 4.3591 5.0329 4.3977 4.0497 5.6537 5.7109 7.0040 6.2944 9.7690 10.0470 6.3529 11.8138 2.6792 1.2089 1.5618 1.6928 1.5627 1.3189 5.9005 1.9978 1.4011 4.0368 2.1249 1.9344 2.1882 2.3946 1.8673 2.1753 2.6074 1.6798 1.8852 1.7751 4.2032 2.0808 2.1252 3.3673 1.7901 1.4545 1.2249 1.7121 4.6839 8.2435 1.4138 1.4505 1.5679 1.2305 1.2388 1.1919 7.1577 1.0520 1.0553 1.1088 1.1081 1.2023 3.0565 1.0810 4.1277 8.0188 1.0724 1.0715 1.0705 1.0359 1.0358 1.0863 1.0883 1.0879 1.0982 1.0979 1.1003 1.1003 1.0935 1.0986 1.0952 0.0010 0.0033 0.0051 0.0073 0.0220 0.0083 0.0076 0.0525 0.0200 0.1123 0.0931 0.0402 0.0806 0.0576 0.0905 0.1393 0.1447 0.1522 0.1773 0.1933 0.5050 0.5098 0.6089 0.5129 0.6818 0.6576 0.6802 1.1447 1.1883 1.6451 1.5428 2.4992 2.6862 1.7942 3.7032 0.8905 0.4466 0.5831 0.6378 0.6003 0.5218 2.3939 0.9563 0.7213 2.1462 1.2382 1.1337 1.3386 1.6030 1.2739 1.5106 1.8424 1.2179 1.3768 1.4159 3.4763 1.7741 1.8271 3.0467 1.6325 1.3817 1.2019 1.6979 4.8640 8.8090 1.5466 1.5993 1.7588 1.4003 1.4124 1.4764 8.9052 1.3323 1.3428 1.4171 1.4279 1.5619 3.9752 1.4189 5.5158 11.5304 5.1737 5.2003 5.2659 5.4381 5.4398 5.8612 5.8850 5.9395 6.1266 6.1363 6.1831 6.2020 6.5008 6.6809 6.8232 0.4921 0.8714 1.0036 0.0487 0.1700 0.1330 0.5988 0.4903 1.9432 6.3853 1.2960 0.1973 3.7707 0.0149 1.6646 1.5453 0.9684 2.2312 1.7106 3.6722 0.5752 11.1736 0.8470 2.8032 1.0860 6.3659 1.7287 7.3386 3.5324 4.9380 0.8377 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