Gaussian 09 GINC-KIMIK2029 CBGUSER 000262226 EM64L-G09RevD.01 7-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 240.19429999999988 0 1 AuxInfo=1/0/N:11,12,9,10,17,16,7,8,13,14,15,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1,16.1/rA:29SOO1O1NN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s5s7;s2s4s8;s1s5s6;s1;s6s16;s7;s8;s9;s9;s10;s10;s11;s12;s5;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31916.inp" -scrdir="/scratch/" chk=000262226.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 000262226 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 16 16 17 15 16 14 27 13 14 13 15 26 15 17 8 9 13 18 10 14 19 11 20 21 12 22 23 12 24 25 17 28 29 1.803 1.741 1.3816 0.9944 1.2033 1.2025 1.432 1.3988 1.022 1.3177 1.4129 1.5445 1.5408 1.5337 1.1219 1.5427 1.5204 1.1223 1.497 1.1087 1.1188 1.5002 1.1116 1.1115 1.3363 1.0901 1.0896 1.363 1.0759 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 14 13 13 15 15 8 8 8 9 9 13 7 7 7 10 10 14 7 7 7 11 11 20 8 8 8 12 12 22 9 9 12 10 10 11 3 3 5 2 2 4 1 1 5 1 1 17 6 6 16 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 27 15 26 26 17 9 13 18 13 18 18 10 14 19 14 19 19 11 20 21 20 21 21 12 22 23 22 23 23 12 24 24 11 25 25 5 7 7 4 8 8 5 6 6 17 28 28 16 29 29 89.565 113.1607 123.8883 120.0688 116.0292 111.4634 111.0457 111.7808 107.6547 109.252 107.562 109.4335 110.341 110.7711 109.4818 109.8573 108.6003 107.7228 111.5233 109.9566 109.9684 111.1152 108.8273 105.255 113.8206 109.7402 109.0552 109.486 108.8523 105.5522 123.2197 114.9444 121.8125 123.7018 114.5484 121.7496 121.9919 125.3186 112.6888 119.8836 107.6326 132.4796 118.2288 112.661 129.1074 110.0972 121.4073 128.4955 116.1922 116.6902 127.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 27 27 15 15 26 26 13 13 26 26 17 17 15 15 9 9 9 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 9 9 18 18 7 7 7 14 14 14 19 19 19 7 7 10 10 19 19 7 7 20 20 21 21 8 8 22 22 23 23 9 9 24 24 1 1 28 28 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 16 16 15 15 16 16 14 14 13 13 13 13 15 15 15 15 15 15 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 17 5 6 17 28 4 8 3 7 3 7 1 6 1 6 1 5 16 29 10 14 19 10 14 19 10 14 19 11 20 21 11 20 21 11 20 21 3 5 3 5 3 5 12 22 23 12 22 23 12 22 23 2 4 2 4 2 4 12 24 12 24 12 24 11 25 11 25 11 25 10 25 10 25 6 29 6 29 179.1237 -0.3176 1.0614 -178.886 -3.1029 177.5464 -8.4182 171.862 170.1768 -9.543 144.3868 -36.2777 -34.2601 145.0755 -0.5019 -179.8675 1.4052 -179.3004 58.6485 -63.2262 178.1195 -179.0617 59.0636 -59.5907 -58.8514 179.2739 60.6196 -48.5895 -172.3134 72.2339 -172.3356 63.9404 -51.5122 68.9669 -54.757 -170.2097 -103.4147 76.2941 19.8964 -160.3949 137.4217 -42.8695 -39.1327 -162.2139 82.6154 83.2804 -39.8008 -154.9715 -159.1363 77.7825 -37.3882 -109.1396 71.6237 128.7026 -50.534 10.5747 -168.6619 20.3977 -161.336 143.4633 -38.2704 -101.0902 77.176 11.1888 -168.938 134.4087 -45.7181 -110.6716 69.2016 -1.397 178.7387 -179.547 0.5886 -1.6222 179.1683 178.3204 -0.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7573 LenP2D= 24773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.58D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00079 0.00210 0.00342 0.00593 0.01245 0.01307 0.01339 0.01457 0.01663 0.01838 0.01930 0.01988 0.02297 0.02550 0.02955 0.03247 0.03509 0.04110 0.04144 0.04270 0.04592 0.04882 0.05268 0.05402 0.05720 0.05931 0.06054 0.09292 0.09438 0.09653 0.10072 0.13413 0.14774 0.15840 0.16008 0.16026 0.16080 0.16225 0.16769 0.18115 0.19568 0.20981 0.21876 0.22609 0.23108 0.23897 0.24779 0.24875 0.25176 0.25646 0.27366 0.27756 0.28128 0.29165 0.29789 0.30548 0.30970 0.31378 0.31544 0.31634 0.31947 0.32428 0.32455 0.32724 0.33928 0.34821 0.35017 0.35038 0.36645 0.40869 0.44040 0.44303 0.46848 0.48231 0.48751 0.51945 0.56149 0.60305 0.92470 1.03531 RFO step: Lambda=-1.33372905D-08. 1 2 0.00084711 0.00000037 0.00000031 0.00000012 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 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 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 3.53960 3.39588 2.65203 1.88134 2.36761 2.35855 2.68057 2.64052 1.93150 2.48564 2.64709 2.98463 2.92158 2.91345 2.09746 2.93440 2.88334 2.08952 2.85939 2.09230 2.09310 2.86561 2.09315 2.09794 2.56341 2.07435 2.07494 2.61434 2.05484 2.06037 1.50743 1.91460 2.20989 2.03456 2.03618 1.95299 1.94674 1.94623 1.84033 1.92656 1.89210 1.90895 1.92574 1.92578 1.89206 1.95437 1.91055 1.85299 1.95121 1.90142 1.90674 1.92353 1.93336 1.84428 1.99437 1.90154 1.90030 1.90359 1.91186 1.84637 2.14910 2.04312 2.09081 2.16026 2.02992 2.09290 2.15705 2.15524 1.97087 2.13571 1.91892 2.22856 2.06643 1.98982 2.22681 1.93805 2.09643 2.24865 2.03611 2.06869 2.17816 -3.13875 -0.01298 0.02187 -3.10942 -0.11491 3.02839 0.01238 -3.12228 3.07442 -0.06025 2.61363 -0.50972 -0.44834 2.71149 0.00032 3.12435 0.01822 3.13814 1.00478 -1.16408 3.09677 -3.11556 0.99876 -1.02357 -1.04545 3.06887 1.04654 -0.83462 -2.96475 1.31166 -3.00853 1.14453 -0.86225 1.18410 -0.94603 -2.95281 -1.64268 1.49199 0.53152 -2.61699 2.61188 -0.53663 -0.65089 -2.78464 1.49268 1.50144 -0.63232 -2.63818 -2.73168 1.41775 -0.58812 -1.58132 1.56211 2.54956 -0.59020 0.46533 -2.67443 0.33509 -2.82484 2.45248 -0.70745 -1.79599 1.32726 0.15949 -2.96640 2.29213 -0.83376 -1.97779 1.17951 0.01314 3.13849 -3.10964 0.01571 -0.02820 3.13658 3.10195 -0.01645 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 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0.00086 -0.00096 -0.00097 -0.00091 -0.00092 -0.00084 -0.00085 0.00046 0.00073 0.00051 0.00077 0.00054 0.00080 -0.00090 -0.00094 -0.00107 -0.00111 -0.00107 -0.00111 0.00028 0.00032 0.00001 0.00005 0.00008 0.00001 0.00000 -0.00006 3.53962 3.39596 2.65196 1.88133 2.36761 2.35859 2.68057 2.64052 1.93151 2.48563 2.64706 2.98458 2.92155 2.91343 2.09745 2.93452 2.88324 2.08952 2.85940 2.09230 2.09310 2.86556 2.09317 2.09792 2.56342 2.07434 2.07494 2.61432 2.05483 2.06037 1.50744 1.91454 2.20989 2.03458 2.03616 1.95303 1.94670 1.94616 1.84036 1.92660 1.89208 1.90902 1.92577 1.92579 1.89210 1.95423 1.91050 1.85309 1.95109 1.90152 1.90673 1.92354 1.93339 1.84428 1.99442 1.90144 1.90036 1.90349 1.91195 1.84637 2.14904 2.04319 2.09082 2.16033 2.02986 2.09290 2.15706 2.15519 1.97091 2.13571 1.91899 2.22849 2.06643 1.98979 2.22684 1.93802 2.09632 2.24879 2.03612 2.06873 2.17811 -3.13880 -0.01298 0.02183 -3.10940 -0.11488 3.02841 0.01234 -3.12226 3.07413 -0.06047 2.61375 -0.50966 -0.44798 2.71179 0.00036 3.12445 0.01814 3.13812 1.00477 -1.16395 3.09675 -3.11561 0.99886 -1.02363 -1.04543 3.06904 1.04655 -0.83520 -2.96533 1.31103 -3.00901 1.14404 -0.86279 1.18352 -0.94661 -2.95345 -1.64168 1.49293 0.53244 -2.61614 2.61284 -0.53573 -0.65017 -2.78376 1.49359 1.50210 -0.63149 -2.63733 -2.73100 1.41859 -0.58725 -1.58227 1.56114 2.54865 -0.59112 0.46449 -2.67528 0.33555 -2.82412 2.45298 -0.70668 -1.79545 1.32807 0.15859 -2.96734 2.29106 -0.83487 -1.97886 1.17840 0.01342 3.13881 -3.10963 0.01576 -0.02812 3.13659 3.10196 -0.01651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.003265 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526920e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 16 16 17 15 16 14 27 13 14 13 15 26 15 17 8 9 13 18 10 14 19 11 20 21 12 22 23 12 24 25 17 28 29 1.8731 1.797 1.4034 0.9956 1.2529 1.2481 1.4185 1.3973 1.0221 1.3153 1.4008 1.5794 1.546 1.5417 1.1099 1.5528 1.5258 1.1057 1.5131 1.1072 1.1076 1.5164 1.1076 1.1102 1.3565 1.0977 1.098 1.3835 1.0874 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 14 13 13 15 15 8 8 8 9 9 13 7 7 7 10 10 14 7 7 7 11 11 20 8 8 8 12 12 22 9 9 12 10 10 11 3 3 5 2 2 4 1 1 5 1 1 17 6 6 16 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 27 15 26 26 17 9 13 18 13 18 18 10 14 19 14 19 19 11 20 21 20 21 21 12 22 23 22 23 23 12 24 24 11 25 25 5 7 7 4 8 8 5 6 6 17 28 28 16 29 29 86.3696 109.6986 126.6176 116.5719 116.6648 111.898 111.54 111.5108 105.4432 110.3838 108.4094 109.3749 110.3366 110.339 108.4068 111.9773 109.4662 106.1685 111.7963 108.9434 109.2484 110.21 110.7734 105.6693 114.2687 108.9503 108.8793 109.0675 109.5416 105.7894 123.1346 117.0624 119.7948 123.7739 116.3058 119.9142 123.5901 123.4863 112.9224 122.3671 109.9459 127.6869 118.3977 114.0084 127.5867 111.0423 120.1167 128.8379 116.6604 118.5273 124.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 27 27 15 15 26 26 13 13 26 26 17 17 15 15 9 9 9 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 9 9 18 18 7 7 7 14 14 14 19 19 19 7 7 10 10 19 19 7 7 20 20 21 21 8 8 22 22 23 23 9 9 24 24 1 1 28 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 16 15 15 16 16 14 14 13 13 13 13 15 15 15 15 15 15 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 5 6 17 28 4 8 3 7 3 7 1 6 1 6 1 5 16 29 10 14 19 10 14 19 10 14 19 11 20 21 11 20 21 11 20 21 3 5 3 5 3 5 12 22 23 12 22 23 12 22 23 2 4 2 4 2 4 12 24 12 24 12 24 11 25 11 25 11 25 10 25 10 25 6 29 6 -179.8373 -0.7437 1.253 -178.1569 -6.5841 173.5142 0.7095 -178.8936 176.1511 -3.4519 149.7502 -29.2049 -25.6878 155.3571 0.0185 179.0123 1.0438 179.802 57.5697 -66.697 177.4316 -178.5083 57.2249 -58.6464 -59.8998 175.8334 59.9621 -47.8201 -169.8674 75.1524 -172.376 65.5767 -49.4035 67.8439 -54.2034 -169.1836 -94.1186 85.4849 30.454 -149.9425 149.6497 -30.7467 -37.2931 -159.5484 85.524 86.0262 -36.2291 -151.1567 -156.5137 81.231 -33.6965 -90.6028 89.502 146.0792 -33.8159 26.6617 -153.2334 19.199 -161.8516 140.5165 -40.5341 -102.9028 76.0466 9.1379 -169.9622 131.3291 -47.771 -113.3189 67.581 0.7528 179.8221 -178.1691 0.9002 -1.6158 179.7128 177.7288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19429999999988 AuxInfo=1/0/N:11,12,9,10,17,16,7,8,13,14,15,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1,16.1/rA:29SOO1O1NN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s5s7;s2s4s8;s1s5s6;s1;s6s16;s7;s8;s9;s9;s10;s10;s11;s12;s5;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.141384 0.000000 4.467043 3.679068 0.000000 6.852036 2.238375 3.785264 0.000000 2.755561 3.744618 2.307464 4.772771 0.000000 2.611141 5.562135 3.028476 6.526463 2.453221 0.000000 5.167106 3.354049 2.435996 3.218751 2.469186 4.539715 0.000000 5.451811 2.343763 3.395327 2.495431 3.158390 5.465395 1.544502 0.000000 6.495687 4.193343 2.808434 3.155107 3.769776 5.402651 1.540797 2.543373 0.000000 6.822919 3.506325 4.739997 3.068514 4.517576 6.867532 2.534130 1.542680 2.988987 0.000000 7.678084 4.785746 4.265737 3.398900 4.965761 6.819763 2.511472 2.890647 1.496990 2.502177 0.000000 7.803643 4.522800 4.967414 3.349761 5.237191 7.385272 2.847623 2.549458 2.493702 1.500172 1.336300 0.000000 4.038485 3.336488 1.203346 3.719119 1.431959 3.109659 1.533670 2.548630 2.506894 3.906625 3.843189 4.331825 0.000000 5.841911 1.381604 3.375525 1.202488 3.821396 5.796821 2.522470 1.520448 3.033318 2.507011 3.456118 3.251388 3.000815 0.000000 1.803007 4.612316 2.857343 5.831582 1.398760 1.317747 3.802985 4.491320 4.955473 5.897590 6.258024 6.612968 2.498129 4.938766 0.000000 1.741041 6.448283 5.030092 7.977684 3.853555 2.356716 6.289601 6.827791 7.418264 8.255972 8.747868 9.076916 4.942497 7.101422 2.496877 0.000000 2.553382 6.492262 4.319245 7.686213 3.625455 1.412923 5.884608 6.680163 6.800232 8.114859 8.213654 8.730733 4.446432 6.933666 2.257289 1.362986 0.000000 5.246199 4.220997 3.222862 4.237036 2.619920 4.715693 1.121891 2.166830 2.162374 2.738001 2.812816 3.032364 2.180762 3.475455 3.947298 6.401191 6.038427 0.000000 4.757385 2.304405 3.786529 3.307531 2.865544 5.268370 2.191188 1.122318 3.512858 2.178062 3.929699 3.467818 2.794972 2.147155 4.119971 6.287554 6.349592 2.501162 0.000000 6.678397 5.131589 2.932416 4.185247 3.969737 5.224520 2.183877 3.501590 1.108684 3.948188 2.160081 3.329605 2.781507 4.068891 5.001223 7.405112 6.633772 2.457829 4.348412 0.000000 6.673962 3.925579 2.551243 2.589048 4.093044 5.481908 2.191618 2.897705 1.118810 3.528717 2.138625 3.087940 2.684209 2.794227 5.138403 7.495916 6.832416 3.095220 3.900522 1.770214 0.000000 7.382857 3.450477 5.458551 3.014801 5.290169 7.643434 3.479204 2.184963 3.873209 1.111647 3.284765 2.144495 4.710390 2.601542 6.621498 8.878937 8.831419 3.805618 2.633612 4.904329 4.194094 0.000000 6.816331 4.208992 5.319021 4.136564 4.646601 7.059652 2.962339 2.175996 3.642360 1.111515 3.151542 2.136258 4.320758 3.426034 6.019063 8.318788 8.266047 2.741394 2.362842 4.433082 4.379747 1.770254 0.000000 8.610041 5.770918 4.948592 4.158741 5.867301 7.530893 3.475137 3.975161 2.192209 3.500554 1.090111 2.123636 4.685554 4.416796 7.100804 9.578495 8.939675 3.699844 5.019030 2.448025 2.646860 4.186529 4.086019 0.000000 8.816136 5.365816 6.045054 4.089876 6.289231 8.463315 3.926292 3.514957 3.492694 2.189990 2.122587 1.089627 5.419955 4.121581 7.674248 10.130539 9.807346 4.005466 4.339970 4.232664 4.030937 2.455553 2.587264 2.484331 0.000000 2.871546 3.835994 3.204262 5.015120 1.022023 3.256214 2.597188 2.994916 4.074645 4.185710 5.039880 5.081691 2.135784 3.936289 2.062941 4.255908 4.276468 2.452721 2.429998 4.370199 4.571275 4.942408 4.099146 6.004283 6.067034 0.000000 5.637889 0.994416 4.091074 2.375905 4.481457 6.008301 4.170640 3.251191 4.814206 4.320966 5.414370 5.214524 4.007511 1.994600 5.177897 6.807441 6.843955 5.116143 3.297963 5.739421 4.339752 4.133383 5.105413 6.322850 6.007223 4.692254 0.000000 2.478134 7.282115 6.072679 8.920370 4.884925 3.392187 7.332891 7.797720 8.485188 9.219530 9.804482 10.096275 6.000291 8.035604 3.555217 1.075915 2.200211 7.429066 7.192194 8.480963 8.547612 9.799122 9.251592 10.646984 11.141294 5.207597 7.585383 0.000000 3.621659 7.373965 4.891404 8.416561 4.548859 2.135776 6.658858 7.562452 7.414477 8.991625 8.868165 9.497754 5.198591 7.758793 3.242872 2.198085 1.088137 6.827927 7.320115 7.132004 7.387583 9.735636 9.181917 9.509686 10.578671 5.263335 7.662227 2.689422 0.000000 0.9608244 0.2189458 0.2061105 -14.00982 -10.03867 -10.01940 -10.00294 -9.94141 -9.94094 -9.93714 -9.93549 -9.91715 -9.89995 -9.89842 -9.89732 -7.73220 -5.75371 -5.74900 -5.74374 -1.03916 -0.99900 -0.95114 -0.91605 -0.85981 -0.79044 -0.75219 -0.71038 -0.70243 -0.67993 -0.62542 -0.60027 -0.56339 -0.55741 -0.54395 -0.51751 -0.49256 -0.47854 -0.46361 -0.44721 -0.43846 -0.42550 -0.41795 -0.40438 -0.40379 -0.38759 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 0.74105 1.22735 0.97755 1.00771 1.09167 0.83098 1.79227 1.80423 1.80050 0.21095 0.20974 0.20956 0.63137 0.77655 0.73828 0.31944 0.77721 0.58088 1.13232 0.85941 0.95112 0.87828 1.20507 1.02730 1.23039 0.43655 0.23917 0.46664 1.13245 0.85918 0.97664 0.83463 1.30809 1.01548 1.08697 0.39760 0.31497 0.21048 1.13245 0.85919 0.97581 0.82578 1.09535 1.26235 1.05503 0.30820 0.39349 0.26829 1.15914 0.83111 0.82292 0.73093 0.94850 1.17127 1.00254 0.08342 0.45728 0.17731 1.15978 0.83035 0.89075 0.73697 0.93810 0.91594 1.06490 -0.00225 0.27913 0.17001 1.17428 0.81401 0.71923 0.64234 0.86385 0.88537 0.88883 0.08030 0.15552 0.06945 1.17427 0.81404 0.72224 0.61487 0.89814 0.85053 0.89164 0.09401 0.02614 0.10195 1.17422 0.81420 0.72123 0.66100 0.86858 0.93810 0.88454 0.04887 0.22968 0.13349 1.17425 0.81418 0.72360 0.66892 0.86400 0.91165 0.90588 0.05323 0.18750 0.16438 1.17441 0.81413 0.75204 0.50006 0.88728 0.79701 0.92061 0.06536 0.20806 0.07498 1.17439 0.81418 0.75000 0.49436 0.91309 0.79727 0.90125 0.11058 0.20715 0.02568 1.17452 0.81387 0.78928 0.27365 0.89122 0.76159 0.83997 0.08033 0.12268 0.03637 1.17460 0.81383 0.80957 0.23197 0.77442 0.88949 0.79805 0.11841 0.12001 0.13190 1.17438 0.81424 0.77119 0.44053 0.86187 0.84631 0.86116 -0.01262 0.21978 0.18290 1.17435 0.81420 0.76251 0.57024 0.91244 0.86062 0.87727 0.16736 0.28471 0.07694 1.17442 0.81423 0.77296 0.40299 0.84379 0.81862 0.93225 0.09187 0.20462 0.12745 0.50717 0.23533 0.50786 0.24295 0.51019 0.26306 0.49936 0.22545 0.50878 0.26385 0.51008 0.26590 0.51877 0.26626 0.51894 0.27057 0.49301 0.18644 0.47154 0.15308 0.50884 0.20989 0.51145 0.22340 -0.5214 -0.9860 -4.5519 4.6866 -95.1742 -101.9034 -107.9799 -6.6680 -1.2596 -1.0927 6.5117 -0.2176 -6.2941 -6.6680 -1.2596 -1.0927 -32.7729 32.1213 31.9562 32.0101 -4.8203 -3.6102 36.4364 -12.4482 11.2573 -10.4685 -4867.9322 -653.6416 -758.8380 -94.7844 -164.8313 114.1370 73.1467 -91.8434 96.5079 -1139.3069 -1021.0616 -258.7718 -26.2079 -30.8807 9.1478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:11,12,9,10,17,16,7,8,13,14,15,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1,16.1/rA:29SOO1O1NN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s5s7;s2s4s8;s1s5s6;s1;s6s16;s7;s8;s9;s9;s10;s10;s11;s12;s5;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239254 0.000000 4.695490 3.183707 0.000000 7.227081 2.324356 3.903157 0.000000 2.819632 3.670718 2.355489 5.024731 0.000000 2.691353 5.025200 3.016496 6.594039 2.434075 0.000000 5.188976 3.239590 2.465388 3.346074 2.468323 4.576922 0.000000 5.547677 2.399692 3.373361 2.492833 3.272690 5.453887 1.579397 0.000000 6.552888 4.103097 2.874447 3.349531 3.743769 5.460820 1.546032 2.584130 0.000000 6.857949 3.694892 4.743533 2.987027 4.608119 6.898704 2.571071 1.552818 3.026638 0.000000 7.711713 4.824696 4.326701 3.508732 4.966647 6.898983 2.533178 2.929897 1.513124 2.535088 0.000000 7.824051 4.673413 5.007354 3.360808 5.276548 7.449454 2.876178 2.578064 2.524583 1.516415 1.356501 0.000000 4.132237 3.060542 1.252885 3.910758 1.418496 3.096333 1.541731 2.580145 2.535266 3.944451 3.883644 4.374270 0.000000 6.041469 1.403396 3.262305 1.248092 3.934949 5.657378 2.549070 1.525799 3.107294 2.551994 3.549976 3.344926 3.006371 0.000000 1.873073 4.379436 2.946162 6.048215 1.397302 1.315345 3.820341 4.543686 4.984139 5.946502 6.296657 6.655269 2.515766 4.970481 0.000000 1.797020 6.215846 5.153058 8.207244 3.874387 2.369644 6.314722 6.861241 7.479645 8.280038 8.805647 9.116050 4.983324 7.126302 2.512253 0.000000 2.632208 5.987125 4.339186 7.769989 3.609656 1.400781 5.904011 6.654655 6.852775 8.119261 8.278378 8.772239 4.438664 6.804583 2.250926 1.383452 0.000000 5.114681 4.108007 3.292850 4.308951 2.552533 4.824248 1.109927 2.158709 2.169328 2.744538 2.830305 3.037466 2.178130 3.468413 3.930020 6.377898 6.098328 0.000000 4.823921 2.389876 3.735646 3.274045 3.000539 5.229690 2.195451 1.105726 3.523361 2.185922 3.946588 3.480853 2.794890 2.119030 4.155545 6.286774 6.290759 2.463370 0.000000 6.671484 4.995220 3.078549 4.411247 3.877187 5.344162 2.174283 3.529993 1.107200 3.967013 2.161704 3.338566 2.810578 4.138791 5.010592 7.461294 6.738916 2.450530 4.341549 0.000000 6.811265 3.813117 2.540272 2.879275 4.072104 5.448306 2.178551 2.944445 1.107622 3.581707 2.169150 3.145969 2.684920 2.893620 5.157453 7.565007 6.821032 3.079159 3.916490 1.764981 0.000000 7.479030 3.728975 5.409763 2.812370 5.409478 7.626774 3.500945 2.180650 3.887269 1.107645 3.294811 2.150306 4.733199 2.622222 6.677675 8.910504 8.796442 3.805048 2.656000 4.906012 4.226801 0.000000 6.757301 4.380581 5.354775 4.045664 4.731754 7.136679 3.018293 2.181602 3.700474 1.110184 3.206159 2.158300 4.368304 3.446001 6.060618 8.312349 8.296356 2.780263 2.359846 4.471409 4.439817 1.768782 0.000000 8.658801 5.813343 5.059796 4.291824 5.873362 7.661863 3.517596 4.023017 2.237369 3.525801 1.097698 2.127161 4.756232 4.525549 7.164995 9.672395 9.058192 3.743452 5.044085 2.495482 2.706595 4.183274 4.134327 0.000000 8.835141 5.590788 6.090225 4.082326 6.339436 8.540097 3.963566 3.562724 3.518851 2.231793 2.128685 1.098009 5.470625 4.240213 7.725295 10.175514 9.859760 4.020243 4.380700 4.230654 4.090569 2.504446 2.629742 2.449567 0.000000 2.895097 3.991491 3.229212 5.279570 1.022108 3.273837 2.528256 3.146726 3.953456 4.280086 4.947590 5.061071 2.086609 4.128398 2.068579 4.291003 4.295144 2.233493 2.682662 4.129174 4.497234 5.115700 4.174458 5.893195 6.059808 0.000000 5.852457 0.995560 3.530958 2.412667 4.424274 5.418741 4.027653 3.272975 4.662551 4.463337 5.388167 5.312279 3.724898 1.975488 4.969828 6.621304 6.304748 4.980662 3.373444 5.545309 4.154676 4.367394 5.244346 6.294229 6.183513 4.869154 0.000000 2.524400 7.112737 6.219706 9.184840 4.921953 3.414752 7.367782 7.847146 8.559670 9.251077 9.871014 10.141759 6.058548 8.094728 3.583294 1.087376 2.232290 7.398973 7.206302 8.542410 8.644340 9.847145 9.238034 10.748128 11.190947 5.258420 7.480191 0.000000 3.693924 6.743641 4.891128 8.441812 4.544350 2.147026 6.708913 7.527364 7.506423 9.006826 8.978631 9.573084 5.201737 7.566509 3.250115 2.196444 1.090299 6.963770 7.245431 7.319015 7.375786 9.681182 9.248232 9.690728 10.667253 5.297538 6.946943 2.688077 0.000000 0.9417852 0.2117154 0.2068958 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= 194 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7546 LenP2D= 24665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1158.09956825426 -1157.65281077878 0.446757475481 -1158.35325143834 -0.700440659555 -1158.48538176385 -0.132130325512 -1158.53103829364 -0.045656529795 -1158.53423943833 -0.003201144688 -1158.53465638386 -0.000416945531 -1158.53477268249 -0.000116298630 -1158.53477917202 -0.000006489529 -1158.53478074359 -0.000001571570 -1158.53490262928 -0.000121885683 -1158.53490263695 -0.000000007672 -1158.53490290060 -0.000000263655 -1158.53490306107 -0.000000160466 -1158.53490309880 -0.000000037729 -1158.53490309989 -0.000000001088 -1158.53490310002 -0.000000000134 -1158.53490310007 -0.000000000049 -1158.53490310005 0.000000000016 -1158.53490310 19 1.154768509214e+03 -5.338972735083e+03 1.717510208255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05123861e-01 -3.87924573e-01 -1.79085277e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008518515 0.013507081 -0.038526175 -0.023383381 0.013228144 -0.017092206 -0.010010385 0.029023907 0.066511824 0.051598498 0.010466407 0.051914841 -0.002517602 -0.003274108 0.005517442 -0.002980266 -0.001646859 0.008469755 -0.001655099 -0.012816794 0.007330703 0.000581717 -0.000193414 -0.013041172 -0.004233191 0.005584248 0.008825991 0.001494965 0.000536107 -0.009569596 -0.003447313 -0.006944494 0.017780278 0.010250339 0.002026923 -0.014584943 0.002720789 -0.027786318 -0.068502963 -0.040565491 -0.010786245 -0.042221478 -0.000588081 -0.002734459 0.004099474 -0.012953557 0.002184241 0.000232102 0.014644643 -0.010781816 0.023736863 -0.000524088 0.007895723 0.001681880 0.006722306 0.002148831 0.009564395 0.000322038 0.000596538 -0.001862150 -0.002154884 -0.005240842 -0.003644644 -0.001696154 -0.001390367 0.000377898 -0.000305447 0.001224071 -0.000427961 0.006294332 -0.001893514 0.001086277 0.005855147 -0.002857185 0.001599621 0.003869806 -0.000741585 0.001540962 0.003327136 -0.001763700 0.002766528 -0.006620756 0.001933237 -0.003000754 -0.002564539 0.000496242 -0.000562790 0.068502963 0.017151016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.55128694496 -1158.55135637580 -0.000069430847 -1158.55135648758 -0.000000111772 -1158.55135677384 -0.000000286262 -1158.55135709070 -0.000000316861 -1158.55135710721 -0.000000016508 -1158.55135710789 -0.000000000681 -1158.55135710800 -0.000000000110 -1158.55135710800 0.000000000000 -1158.55135711 9 1.153976045754e+03 -5.313143242528e+03 1.705116584428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.131521 -18.812142 -18.769732 -18.754336 -14.066036 -14.016065 -10.039866 -10.021915 -10.010921 -9.946451 -9.944136 -9.943418 -9.941564 -9.917237 -9.904576 -9.902768 -9.901630 -7.732805 -5.754436 -5.750516 -5.744285 -1.018212 -0.971372 -0.939225 -0.914237 -0.864279 -0.782927 -0.742645 -0.707242 -0.700434 -0.678198 -0.624012 -0.601708 -0.566280 -0.560286 -0.540495 -0.516874 -0.486041 -0.475706 -0.460766 -0.442526 -0.437846 -0.425441 -0.414743 -0.406447 -0.400790 -0.382579 -0.374265 -0.369827 -0.364170 -0.361411 -0.355418 -0.348642 -0.342096 -0.338288 -0.318399 -0.302311 -0.292140 -0.281278 -0.275699 -0.260612 -0.242722 -0.235576 -0.218715 -0.210867 -0.208417 -0.079231 -0.058180 -0.041614 -0.030699 -0.014060 0.007403 0.024667 0.039163 0.044079 0.082951 0.107822 0.108941 0.111941 0.117730 0.123701 0.131648 0.136935 0.146862 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22.662964 22.716694 31.464594 31.496976 41.459732 41.543450 41.567572 191.617093 121.096026 29.115901 29.116747 29.116446 22.044645 22.046114 15.956918 15.956812 15.956554 15.956307 15.955498 15.957056 15.956980 15.957214 15.956589 15.956232 15.957183 18.392343 17.455033 17.459803 17.470675 2.509764 2.451706 2.856243 2.017026 2.045665 1.409840 2.171278 1.594172 1.516807 1.782367 1.726592 1.701709 1.567190 1.638592 1.700190 1.649762 1.318914 1.485509 1.262564 1.469502 1.252555 1.561813 1.905294 1.594577 1.530857 1.550674 1.382382 1.693740 1.890619 1.452118 1.322700 1.431750 1.820434 1.861962 1.662451 1.466883 1.434691 1.830555 2.261923 1.776660 1.985438 2.318809 1.779538 1.694863 1.812269 1.941961 2.245104 2.030818 1.929113 1.452371 1.944316 2.210758 1.569022 1.681966 1.279030 1.325397 1.537416 1.517870 1.466104 1.362688 1.503590 1.414654 1.323136 1.463331 1.261035 1.519234 1.585133 1.718020 1.649847 1.530740 1.752093 1.549163 2.002494 1.477548 1.301831 1.411208 1.471285 1.811674 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19:49:57 2018 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 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.272714 -0.426252 -0.136488 -0.175950 -0.384422 0.016324 -0.293198 -0.187831 -0.473913 -0.467594 -0.193946 -0.187950 0.216513 0.137750 -0.159741 -0.500650 -0.183202 0.257499 0.249193 0.226753 0.275190 0.227368 0.224022 0.214967 0.210494 0.320543 0.375385 0.281270 0.265150 0.00000 -14.01607 -10.03987 -10.02191 -10.01092 -9.94645 -9.94414 -9.94342 -9.94156 -9.91724 -9.90458 -9.90277 -9.90163 -7.73281 -5.75444 -5.75052 -5.74429 -1.01821 -0.97137 -0.93923 -0.91424 -0.86428 -0.78293 -0.74264 -0.70724 -0.70043 -0.67820 -0.62401 -0.60171 -0.56628 -0.56029 -0.54049 -0.51687 -0.48604 -0.47571 -0.46077 -0.44253 -0.43785 -0.42544 -0.41474 -0.40645 -0.40079 -0.38258 -0.37426 -0.36983 -0.36417 -0.36141 -0.35542 -0.34864 -0.34210 -0.33829 -0.31840 -0.30231 -0.29214 -0.28128 -0.27570 -0.26061 -0.24272 -0.23558 -0.21871 -0.21087 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13152 -18.81214 -18.76973 -18.75434 -14.06604 -14.01607 -10.03987 -10.02191 -10.01092 -9.94645 -9.94414 -9.94342 -9.94156 -9.91724 -9.90458 -9.90277 -9.90163 -7.73281 -5.75444 -5.75052 -5.74429 -1.01821 -0.97137 -0.93923 -0.91424 -0.86428 -0.78293 -0.74264 -0.70724 -0.70043 -0.67820 -0.62401 -0.60171 -0.56628 -0.56029 -0.54049 -0.51687 -0.48604 -0.47571 -0.46077 -0.44253 -0.43785 -0.42544 -0.41474 -0.40645 -0.40079 -0.38258 -0.37426 -0.36983 -0.36417 -0.36141 -0.35542 -0.34864 -0.34210 -0.33829 -0.31840 -0.30231 -0.29214 -0.28128 -0.27570 -0.26061 -0.24272 -0.23558 -0.21871 -0.21087 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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 H 1S 2S 19 H 1S 2S 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 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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0745 -1.8636 -4.2052 4.7235 -97.2035 -102.4794 -107.4166 -7.7788 -1.0641 -0.0175 5.1630 -0.1129 -5.0501 -7.7788 -1.0641 -0.0175 -41.3090 35.0667 37.4082 26.3492 -7.4373 -0.9240 37.9504 -5.9213 19.8937 -11.8622 -4960.0842 -688.0271 -788.8195 -181.7057 -178.3399 59.3950 37.0801 -130.5532 34.8189 -1177.6118 -1027.7940 -260.3295 -23.5341 -41.5894 -2.4813 0 -1158.5513571 9.708E-9 1.481E-5 3.8385492,-0.0839375,-3.7546118,-5.783328,-0.7911549,-0.0130465 C01 [X(C11H12N2O3S1)] -0.4227506 -0.7331937 -1.6544555 @ 0.000015619 -0.000004364 -0.000017554 0.000009904 -0.000002864 0.000002216 0.000005478 -0.000006896 -0.000022522 0.000004889 0.000005646 0.000005620 0.000003656 -0.000013205 0.000008161 -0.000017794 0.000007053 -0.000020159 0.000022872 0.000004075 -0.000003682 -0.000037727 0.000026552 0.000042888 -0.000009628 -0.000003188 -0.000018460 0.000027336 -0.000029613 -0.000005908 0.000008140 0.000009206 0.000005571 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GINC-KIMIK2029 CBGUSER 000262226 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:11,12,9,10,17,16,7,8,13,14,15,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1,16.1/rA:29SOO1O1NN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s5s7;s2s4s8;s1s5s6;s1;s6s16;s7;s8;s9;s9;s10;s10;s11;s12;s5;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-426.inp" -scrdir="/scratch/" chk=000262226-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 000262226 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000230 0.000065 0.143593 0.031737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.809273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.4992929063 202 468 202 66 66 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 29 29 29 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 0 240.19429999999988 AuxInfo=1/0/N:11,12,9,10,17,16,7,8,13,14,15,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1,16.1/rA:29SOO1O1NN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s5s7;s2s4s8;s1s5s6;s1;s6s16;s7;s8;s9;s9;s10;s10;s11;s12;s5;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239255 0.000000 4.695490 3.183707 0.000000 7.227081 2.324356 3.903158 0.000000 2.819632 3.670718 2.355489 5.024732 0.000000 2.691353 5.025200 3.016495 6.594039 2.434075 0.000000 5.188977 3.239590 2.465388 3.346074 2.468324 4.576922 0.000000 5.547678 2.399692 3.373361 2.492833 3.272690 5.453887 1.579397 0.000000 6.552889 4.103097 2.874447 3.349532 3.743770 5.460820 1.546032 2.584130 0.000000 6.857949 3.694892 4.743532 2.987027 4.608119 6.898703 2.571071 1.552818 3.026639 0.000000 7.711713 4.824696 4.326701 3.508732 4.966647 6.898982 2.533177 2.929897 1.513124 2.535088 0.000000 7.824051 4.673413 5.007354 3.360808 5.276548 7.449453 2.876177 2.578064 2.524583 1.516416 1.356500 0.000000 4.132238 3.060542 1.252885 3.910758 1.418496 3.096333 1.541731 2.580145 2.535267 3.944451 3.883644 4.374269 0.000000 6.041469 1.403396 3.262305 1.248092 3.934949 5.657378 2.549070 1.525799 3.107294 2.551994 3.549976 3.344926 3.006371 0.000000 1.873074 4.379436 2.946162 6.048215 1.397302 1.315344 3.820341 4.543686 4.984140 5.946502 6.296657 6.655268 2.515766 4.970481 0.000000 1.797019 6.215845 5.153058 8.207244 3.874387 2.369645 6.314722 6.861240 7.479645 8.280037 8.805647 9.116050 4.983324 7.126302 2.512253 0.000000 2.632207 5.987125 4.339186 7.769989 3.609656 1.400781 5.904011 6.654655 6.852775 8.119261 8.278378 8.772238 4.438664 6.804583 2.250925 1.383452 0.000000 5.114682 4.108007 3.292849 4.308951 2.552533 4.824248 1.109927 2.158709 2.169328 2.744538 2.830305 3.037465 2.178129 3.468413 3.930020 6.377897 6.098327 0.000000 4.823922 2.389876 3.735645 3.274045 3.000538 5.229689 2.195451 1.105726 3.523361 2.185921 3.946588 3.480853 2.794890 2.119031 4.155544 6.286774 6.290759 2.463370 0.000000 6.671484 4.995219 3.078548 4.411248 3.877187 5.344161 2.174282 3.529993 1.107200 3.967013 2.161703 3.338565 2.810578 4.138790 5.010592 7.461294 6.738916 2.450529 4.341548 0.000000 6.811265 3.813116 2.540272 2.879275 4.072104 5.448305 2.178551 2.944444 1.107622 3.581707 2.169151 3.145969 2.684920 2.893620 5.157453 7.565007 6.821031 3.079158 3.916490 1.764981 0.000000 7.479030 3.728975 5.409763 2.812370 5.409478 7.626774 3.500944 2.180650 3.887270 1.107645 3.294811 2.150306 4.733198 2.622222 6.677675 8.910503 8.796441 3.805048 2.656000 4.906011 4.226801 0.000000 6.757302 4.380581 5.354775 4.045664 4.731754 7.136679 3.018293 2.181602 3.700474 1.110184 3.206159 2.158300 4.368303 3.446001 6.060618 8.312348 8.296356 2.780263 2.359846 4.471409 4.439817 1.768782 0.000000 8.658801 5.813343 5.059795 4.291824 5.873362 7.661862 3.517595 4.023017 2.237369 3.525802 1.097698 2.127161 4.756232 4.525549 7.164995 9.672395 9.058192 3.743451 5.044085 2.495481 2.706596 4.183274 4.134327 0.000000 8.835141 5.590788 6.090225 4.082326 6.339436 8.540096 3.963566 3.562724 3.518851 2.231794 2.128686 1.098009 5.470624 4.240213 7.725295 10.175513 9.859760 4.020243 4.380700 4.230654 4.090569 2.504446 2.629742 2.449567 0.000000 2.895097 3.991491 3.229212 5.279570 1.022108 3.273837 2.528256 3.146726 3.953456 4.280086 4.947590 5.061071 2.086609 4.128398 2.068579 4.291003 4.295143 2.233493 2.682662 4.129174 4.497233 5.115700 4.174458 5.893195 6.059808 0.000000 5.852457 0.995559 3.530958 2.412667 4.424273 5.418740 4.027653 3.272975 4.662551 4.463337 5.388167 5.312279 3.724899 1.975488 4.969828 6.621304 6.304747 4.980661 3.373444 5.545309 4.154675 4.367394 5.244346 6.294229 6.183513 4.869154 0.000000 2.524400 7.112737 6.219706 9.184840 4.921953 3.414753 7.367782 7.847146 8.559671 9.251077 9.871014 10.141758 6.058548 8.094728 3.583294 1.087377 2.232290 7.398973 7.206302 8.542410 8.644339 9.847145 9.238034 10.748128 11.190947 5.258420 7.480191 0.000000 3.693923 6.743641 4.891128 8.441813 4.544350 2.147026 6.708913 7.527364 7.506423 9.006825 8.978631 9.573084 5.201736 7.566509 3.250115 2.196444 1.090299 6.963770 7.245430 7.319015 7.375785 9.681181 9.248231 9.690727 10.667252 5.297538 6.946943 2.688077 0.000000 C11H12N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:11,12,9,10,17,16,7,8,13,14,15,6,5,3,2,4,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1,16.1/rA:29SOO1O1NN2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s5s7;s2s4s8;s1s5s6;s1;s6s16;s7;s8;s9;s9;s10;s10;s11;s12;s5;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9417852 0.2117154 0.2068958 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= 8515 NPrTT= 43170 LenC2= 7546 LenP2D= 24665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1158.10867604530 -1157.42475064970 0.683925395599 -1158.14737088362 -0.722620233924 -1158.52892994932 -0.381559065696 -1158.53646436060 -0.007534411277 -1158.54869876015 -0.012234399555 -1158.55094301627 -0.002244256114 -1158.55123075990 -0.000287743631 -1158.55128913091 -0.000058371012 -1158.55130046905 -0.000011338143 -1158.55130225331 -0.000001784259 -1158.55134841267 -0.000046159354 -1158.55134824492 0.000000167750 -1158.55134857564 -0.000000330728 -1158.55134889284 -0.000000317201 -1158.55134890497 -0.000000012126 -1158.55134890630 -0.000000001334 -1158.55134890650 -0.000000000191 -1158.55134890651 -0.000000000010 -1158.55134890650 0.000000000007 -1158.55134891 20 1.153976107868e+03 -5.313143763188e+03 1.705117013508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.97D-15 1.11D-09 XBig12= 3.59D+02 1.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 1.45D+02 2.72D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 4.42D-01 5.32D-02. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 3.70D-04 2.62D-03. 69 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 1.19D-07 3.51D-05. 14 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 1.47D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 2.57D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.59D-15 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.607 14.814 114.162 -4.169 19.591 135.825 351.872 32.913 207.384 11.125 75.611 315.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1783.600S Wed Mar 7 19:57:30 2018 -88.13151 -18.81213 -18.76973 -18.75433 -14.06603 -14.01607 -10.03986 -10.02191 -10.01090 -9.94645 -9.94413 -9.94342 -9.94156 -9.91725 -9.90457 -9.90277 -9.90163 -7.73279 -5.75442 -5.75051 -5.74427 -1.01821 -0.97137 -0.93922 -0.91423 -0.86428 -0.78293 -0.74264 -0.70724 -0.70043 -0.67819 -0.62401 -0.60171 -0.56628 -0.56028 -0.54049 -0.51687 -0.48604 -0.47570 -0.46076 -0.44253 -0.43784 -0.42544 -0.41474 -0.40644 -0.40078 -0.38257 -0.37426 -0.36982 -0.36417 -0.36141 -0.35542 -0.34864 -0.34209 -0.33828 -0.31840 -0.30231 -0.29214 -0.28128 -0.27570 -0.26061 -0.24272 -0.23558 -0.21871 -0.21086 -0.20842 -0.07923 -0.05818 -0.04161 -0.03069 -0.01406 0.00741 0.02468 0.03917 0.04408 0.08295 0.10782 0.10894 0.11194 0.11773 0.12371 0.13165 0.13694 0.14687 0.14947 0.15993 0.16377 0.16658 0.17443 0.18429 0.19442 0.19785 0.20972 0.21751 0.23583 0.25330 0.26038 0.26720 0.26923 0.28147 0.29307 0.30074 0.30383 0.30759 0.31540 0.32754 0.33522 0.34291 0.35339 0.35620 0.36043 0.36811 0.37472 0.38143 0.38326 0.39127 0.39742 0.41491 0.41712 0.42267 0.43143 0.43759 0.45328 0.45834 0.47303 0.48762 0.49911 0.51990 0.53241 0.53980 0.54922 0.56102 0.56833 0.57540 0.58753 0.59512 0.60074 0.62214 0.64045 0.64977 0.65889 0.67196 0.69362 0.73659 0.76749 0.77738 0.78821 0.79261 0.81957 0.82577 0.83391 0.85348 0.85939 0.87179 0.88639 0.89966 0.90883 0.92538 0.95283 0.97891 0.98808 1.00141 1.02718 1.04462 1.06446 1.10786 1.12100 1.13581 1.15003 1.17809 1.21286 1.22100 1.24379 1.31913 1.36081 1.39349 1.44497 1.48278 1.62766 1.72487 1.76731 5.07536 5.09341 5.17531 7.36691 22.33725 22.38126 22.42723 22.44479 22.51135 22.59757 22.60882 22.61099 22.64860 22.66296 22.71669 31.46460 31.49697 41.45974 41.54345 41.56758 191.61710 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 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.218722 -0.416060 -0.179035 -0.207654 -0.357820 0.027651 -0.296054 -0.181961 -0.464222 -0.460908 -0.193596 -0.180120 0.225364 0.148883 -0.132756 -0.479786 -0.164474 0.242010 0.250896 0.221010 0.275108 0.234524 0.217071 0.209153 0.205470 0.322342 0.382237 0.271194 0.262811 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 S O O O N N C C C C C C C C C C C 0.218722 -0.033823 -0.179035 -0.207654 -0.035479 0.027651 -0.054044 0.068935 0.031896 -0.009314 0.015558 0.025350 0.225364 0.148883 -0.132756 -0.208592 0.098337 0.00000 4.93315766e-01 2.01200883e-01 1.78046782e+00 2.15606596e+02 1.48135942e+01 1.14161592e+02 -4.16850490e+00 1.95907452e+01 1.35825267e+02 -11.1850 -0.0018 -0.0015 -0.0010 1.3734 5.9324 10.4489 18.4445 40.1017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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