Gaussian 09 GINC-KIMIK2019 CBGUSER 000254648 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1248999999999 0 1 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30068.inp" -scrdir="/scratch/" chk=000254648.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 000254648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 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 (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 1 1 1 1 2 5 6 7 7 7 8 8 9 10 12 13 13 13 2 3 4 10 18 9 9 10 12 13 11 12 11 11 14 15 16 17 1.6554 1.4409 1.4279 1.7424 0.9889 1.2298 1.2047 1.3827 1.4042 1.464 1.3827 1.3585 1.4717 1.4127 1.0839 1.1228 1.1073 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 10 12 11 5 5 6 1 1 7 8 8 9 7 7 8 7 7 7 15 15 16 1 1 1 1 1 1 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 10 4 10 10 18 12 13 13 12 6 11 11 7 11 11 9 10 10 8 14 14 15 16 17 16 17 17 105.5491 108.7279 102.3058 121.7289 106.8432 109.928 116.6406 107.6539 127.3425 124.9992 105.4471 125.6045 114.3548 120.0407 126.4927 128.2106 105.2926 122.7106 110.9527 126.3215 110.6537 124.2188 125.1275 111.9837 111.065 111.1407 106.7111 107.0329 108.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 3 3 4 4 12 12 13 13 10 10 13 13 10 10 10 12 12 12 12 12 11 11 5 5 6 6 1 1 7 7 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 12 12 11 11 11 11 11 11 11 11 18 18 18 7 11 7 11 7 11 1 11 1 11 8 14 8 14 15 16 17 15 16 17 9 10 7 14 8 10 8 10 8 9 8 9 -156.9126 -24.7891 91.4624 122.808 -58.0399 12.155 -168.6929 -121.8106 57.3414 179.2644 -0.0449 0.0051 -179.3043 0.066 -179.9822 179.3472 -0.701 -22.141 97.0544 -141.7967 158.7206 -82.0841 39.0649 178.6914 0.0285 -0.0574 179.9913 -163.3544 15.0957 16.7185 -164.8314 -179.2825 2.1139 0.0108 -178.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3991 LenP2D= 13656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.61D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00346 0.00728 0.01245 0.01457 0.01683 0.01866 0.02745 0.04512 0.05311 0.07484 0.07777 0.10051 0.11905 0.12361 0.13898 0.15956 0.16020 0.16133 0.16152 0.16460 0.17374 0.20705 0.23884 0.24850 0.24876 0.25183 0.25519 0.26042 0.29809 0.32126 0.32935 0.33146 0.33295 0.35042 0.35554 0.36974 0.39407 0.43645 0.46671 0.47891 0.50605 0.51439 0.65294 0.78385 0.91710 1.02049 1.03103 RFO step: Lambda=-2.16603749D-07. 1 2 3 0.00168739 0.00000173 0.00000000 0.00000141 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.40485 3.04415 3.04217 3.58783 1.92956 2.47673 2.40831 2.63342 2.64124 2.79946 2.61622 2.54064 2.74457 2.66377 2.05452 2.07741 2.08122 2.08004 1.83973 1.95774 1.75762 2.11856 1.87883 1.87663 1.82064 1.85484 2.24961 2.17874 1.82876 2.15630 2.04562 2.08124 2.12820 2.30932 1.84123 2.11007 1.93771 2.23537 1.96214 2.13593 2.18510 1.92592 1.92917 1.87924 1.89221 1.92566 1.91184 2.95399 -0.98910 1.00186 2.32047 -0.93796 0.39860 -2.85983 -1.91120 1.11355 3.06450 0.01248 -0.07359 -3.12561 -0.00794 3.12853 3.13033 -0.01639 -1.00021 1.09267 -3.10283 2.14548 -2.04483 0.04286 3.14144 0.00861 -0.00032 -3.13662 -2.98669 0.14453 0.16289 -2.98908 -3.05219 0.09895 -0.01343 3.13770 0.00000 0.00000 -0.00003 -0.00013 -0.00004 0.00006 -0.00015 -0.00003 -0.00006 -0.00004 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00005 -0.00016 -0.00005 0.00002 0.00006 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00042 0.00005 0.00002 -0.00033 0.00004 0.00011 0.00004 0.00010 -0.00001 0.00011 -0.00006 0.00007 0.00005 0.00000 -0.00001 0.00008 0.00001 0.00000 0.00006 -0.00021 0.00012 0.00017 -0.00005 -0.00009 -0.00006 0.00001 0.00005 -0.00006 0.00002 -0.00008 0.00006 0.00002 0.00010 -0.00009 -0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00005 0.00000 -0.00008 0.00005 -0.00004 0.00005 0.00002 -0.00032 -0.00020 -0.00032 -0.00024 -0.00058 -0.00034 -0.00068 -0.00046 -0.00080 -0.00023 0.00003 -0.00007 0.00020 0.00011 -0.00023 -0.00004 -0.00039 0.00090 0.00079 0.00081 0.00109 0.00098 0.00100 -0.00002 0.00023 -0.00021 0.00015 0.00064 0.00034 0.00056 0.00026 0.00013 0.00040 -0.00016 0.00011 0.00027 -0.00003 -0.00007 -0.00069 -0.00014 0.00000 -0.00014 -0.00005 -0.00016 -0.00013 0.00005 0.00003 -0.00006 0.00004 0.00001 -0.00007 -0.00007 0.00003 0.00011 0.00014 -0.00042 -0.00021 0.00004 0.00029 -0.00007 0.00005 -0.00002 -0.00003 0.00001 0.00005 -0.00016 0.00011 0.00010 -0.00020 0.00001 0.00006 -0.00008 0.00001 0.00000 0.00018 -0.00018 -0.00003 0.00019 -0.00008 0.00007 -0.00023 0.00008 0.00019 0.00011 0.00027 -0.00118 -0.00238 -0.00114 -0.00235 -0.00110 -0.00231 -0.00058 0.00036 -0.00158 -0.00064 -0.00043 0.00024 0.00052 0.00118 0.00040 0.00058 0.00074 -0.00077 -0.00058 -0.00043 -0.00056 -0.00007 0.00030 -0.00038 0.00152 0.00094 0.00134 0.00075 0.00087 0.00141 -0.00019 0.00035 0.00069 0.00002 -0.00006 -0.00102 -0.00010 0.00010 -0.00010 0.00005 -0.00017 -0.00002 0.00000 0.00009 -0.00001 0.00004 0.00001 0.00001 -0.00006 0.00003 0.00017 -0.00007 -0.00030 -0.00004 -0.00001 0.00020 -0.00013 0.00006 0.00003 -0.00009 0.00003 -0.00003 -0.00011 0.00013 0.00020 -0.00029 -0.00002 0.00007 -0.00005 -0.00003 -0.00003 0.00016 -0.00013 -0.00003 0.00011 -0.00003 0.00003 -0.00018 0.00010 -0.00013 -0.00009 -0.00005 -0.00142 -0.00296 -0.00148 -0.00302 -0.00156 -0.00310 -0.00082 0.00039 -0.00165 -0.00045 -0.00032 0.00000 0.00048 0.00080 0.00130 0.00138 0.00155 0.00032 0.00040 0.00057 -0.00059 0.00016 0.00010 -0.00023 0.00216 0.00127 0.00189 0.00100 0.00099 0.00181 -0.00035 0.00046 3.40554 3.04417 3.04212 3.58681 1.92945 2.47683 2.40821 2.63347 2.64107 2.79944 2.61622 2.54073 2.74456 2.66381 2.05453 2.07742 2.08116 2.08007 1.83990 1.95767 1.75732 2.11852 1.87882 1.87683 1.82051 1.85490 2.24964 2.17865 1.82879 2.15627 2.04552 2.08137 2.12839 2.30903 1.84120 2.11014 1.93766 2.23534 1.96212 2.13609 2.18497 1.92589 1.92927 1.87921 1.89224 1.92549 1.91194 2.95386 -0.98919 1.00181 2.31905 -0.94092 0.39712 -2.86285 -1.91276 1.11045 3.06368 0.01287 -0.07524 -3.12606 -0.00826 3.12853 3.13081 -0.01559 -0.99892 1.09405 -3.10128 2.14579 -2.04443 0.04343 3.14086 0.00877 -0.00023 -3.13685 -2.98452 0.14580 0.16478 -2.98808 -3.05119 0.10076 -0.01379 3.13816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000037 0.007895 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.955656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 5 6 7 7 7 8 8 9 10 12 13 13 13 2 3 4 10 18 9 9 10 12 13 11 12 11 11 14 15 16 17 1.8018 1.6109 1.6098 1.8986 1.0211 1.3106 1.2744 1.3935 1.3977 1.4814 1.3844 1.3444 1.4524 1.4096 1.0872 1.0993 1.1013 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 2 2 2 3 3 4 1 10 10 12 11 5 5 6 1 1 7 8 8 9 7 7 8 7 7 7 15 15 16 1 1 1 1 1 1 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 10 4 10 10 18 12 13 13 12 6 11 11 7 11 11 9 10 10 8 14 14 15 16 17 16 17 17 105.4088 112.1704 100.7042 121.3846 107.6489 107.523 104.3151 106.2743 128.8929 124.8325 104.7805 123.5467 117.2056 119.246 121.9366 132.3144 105.4945 120.8981 111.0223 128.0773 112.4226 122.3797 125.197 110.3471 110.5331 107.6724 108.4158 110.3324 109.5402 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 10 2 2 3 3 4 4 12 12 13 13 10 10 13 13 10 10 10 12 12 12 12 12 11 11 5 5 6 6 1 1 7 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 12 12 11 11 11 11 11 11 11 18 18 18 7 11 7 11 7 11 1 11 1 11 8 14 8 14 15 16 17 15 16 17 9 10 7 14 8 10 8 10 8 9 8 169.2511 -56.6712 57.4025 132.9532 -53.7413 22.8381 -163.8563 -109.5036 63.8019 175.5828 0.715 -4.2165 -179.0843 -0.455 179.2514 179.3547 -0.9389 -57.308 62.6053 -177.7789 122.9267 -117.1599 2.4558 179.9915 0.493 -0.0185 -179.7151 -171.1245 8.2808 9.333 -171.2618 -174.8774 5.6694 -0.7698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1248999999999 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.655363 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74091 1.22757 0.97483 1.00627 1.16833 0.33434 1.80063 1.79959 1.79880 0.20760 0.20796 0.20809 0.75786 0.74830 0.73549 0.31813 0.37769 0.36232 1.13233 0.85945 0.93937 0.94283 1.19986 1.17873 1.08282 0.42108 0.41549 0.40750 1.13253 0.85902 0.95942 1.01788 0.98118 1.22540 1.21018 0.26170 0.45995 0.44303 1.13255 0.85898 0.96357 1.01254 1.21428 1.13773 1.06018 0.42776 0.37109 0.31371 1.13254 0.85901 0.97279 0.91046 1.29402 1.01399 1.06035 0.41045 0.22549 0.36132 1.13263 0.85886 0.98965 0.90774 0.95458 1.35092 1.03456 0.17036 0.39353 0.32190 1.15927 0.83096 0.83921 0.70074 1.00997 0.96744 1.09018 0.07309 0.05030 0.39383 1.15986 0.83021 0.89791 0.76024 1.11644 0.92067 0.85523 0.21004 -0.01210 0.27746 1.15947 0.83058 0.90105 0.54702 0.99491 1.00052 0.99604 0.08138 0.12880 0.25986 1.17414 0.81409 0.75128 0.44764 0.90796 0.83436 0.92284 0.05845 -0.07742 0.22164 1.17427 0.81412 0.76658 0.33278 0.85294 0.83427 0.89764 0.05961 -0.04422 0.20801 1.17442 0.81424 0.78253 0.42776 0.78766 0.94607 0.83041 0.09593 0.09673 0.20593 1.17418 0.81443 0.73021 0.74389 0.76079 0.97607 0.97177 0.07686 0.19432 0.21291 0.50689 0.21169 0.48677 0.18705 0.50545 0.23208 0.50688 0.24518 0.45381 0.11351 -2.7883 -5.1574 0.3419 5.8729 -96.4653 -73.3778 -84.6353 12.1517 2.9731 3.5551 -11.6392 11.4483 0.1908 12.1517 2.9731 3.5551 16.1580 -52.4032 -13.9231 -4.1483 -26.0726 -6.9365 21.0727 -11.4809 7.1567 0.1786 -1581.2020 -1037.2905 -215.3688 63.8822 23.5111 43.4972 -1.8504 9.8007 -34.9324 -448.7942 -266.0994 -243.4170 -19.5291 -1.1809 19.1399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1248999999999 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.801770 0.000000 1.610895 2.717305 0.000000 1.609848 2.833217 2.808499 0.000000 3.198355 2.701068 4.717835 3.375242 0.000000 4.852821 4.746764 6.274798 4.995941 2.277710 0.000000 2.888906 4.026119 3.188917 3.834682 4.250771 4.552923 0.000000 4.170790 4.754020 5.072314 4.789604 3.624590 2.793232 2.279162 0.000000 3.595100 3.524385 5.025730 3.874040 1.310628 1.274423 3.653840 2.468017 0.000000 1.898596 2.849879 2.837990 2.834926 2.926053 3.684552 1.393547 2.303003 2.573238 0.000000 3.032324 3.487753 4.200644 3.624111 2.359581 2.354166 2.231256 1.384444 1.452365 1.409608 0.000000 4.060580 4.961165 4.561554 4.844066 4.509409 4.091293 1.397682 1.344450 3.549665 2.233191 2.161929 0.000000 3.360887 4.689129 2.931021 4.343218 5.513967 6.024742 1.481410 3.693853 5.074492 2.594013 3.687547 2.552134 0.000000 5.027807 5.977257 5.324004 5.809619 5.573936 4.945625 2.182445 2.162075 4.555599 3.272263 3.219033 1.087205 2.841762 0.000000 3.291748 4.371538 2.460739 4.540330 5.684465 6.470140 2.129693 4.311110 5.424827 2.920813 4.129161 3.278757 1.099320 3.617689 0.000000 3.302140 4.900521 2.815884 3.949032 5.768508 6.419503 2.133548 4.291352 5.435833 2.955151 4.134347 3.250823 1.101335 3.574376 1.785049 0.000000 4.438852 5.704918 3.997837 5.369737 6.336940 6.533732 2.096703 3.931865 5.728082 3.433446 4.283787 2.616162 1.100711 2.454273 1.805813 1.798728 0.000000 2.280075 1.021077 3.545602 2.943704 1.756524 3.909876 4.201266 4.428168 2.756463 2.874634 3.093873 4.906502 5.129316 5.969979 4.981624 5.367095 6.095043 0.000000 0.9195814 0.6981029 0.4449759 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3947 LenP2D= 13359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.71D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1091.96347388663 -1092.12283509780 -0.159361211169 -1092.29160228395 -0.168767186145 -1090.72194546450 1.569656819450 -1092.45910926774 -1.737163803238 -1092.55858237016 -0.099473102426 -1092.58901907704 -0.030436706878 -1092.59069483995 -0.001675762910 -1092.59122870022 -0.000533860273 -1092.59128008850 -0.000051388274 -1092.59128873444 -0.000008645942 -1092.59128836701 0.000000367425 -1092.59128819053 0.000000176488 -1092.59128851289 -0.000000322362 -1092.59128859112 -0.000000078230 -1092.59128861422 -0.000000023098 -1092.59128861581 -0.000000001596 -1092.59128861636 -0.000000000547 -1092.59128861641 -0.000000000047 -1092.59128861644 -0.000000000030 -1092.59128862 20 1.090724783514e+03 -4.601380571530e+03 1.404069295686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09698465e+00 -2.02909698e+00 1.34517257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.075189768 -0.044744716 0.077860925 -0.000571953 0.025119990 0.064469779 -0.175734065 -0.043057022 0.030824056 0.050233037 0.117070806 -0.164579510 -0.026690039 0.081540611 0.021307565 0.096951376 -0.023158054 -0.021903399 -0.001369065 -0.011877745 0.002001015 -0.001879802 -0.002320750 -0.001049769 -0.056515942 -0.053702240 -0.001982244 0.044337919 -0.035625291 0.002962113 -0.008718827 -0.016968192 -0.002878684 0.006765295 0.021607107 0.001017680 -0.026662102 -0.001519049 0.001688720 -0.002153514 -0.001644208 0.000082682 0.013303475 -0.007980478 -0.004312338 0.002787194 -0.000048828 0.001186843 0.005456998 0.000090943 -0.001512985 0.005270245 -0.002782884 -0.005182449 0.175734065 0.048149682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.68304369186 -1092.68313406615 -0.000090374292 -1092.68308888028 0.000045185875 -1092.68313441233 -0.000045532058 -1092.68313748744 -0.000003075104 -1092.68321474359 -0.000077256155 -1092.68321344924 0.000001294355 -1092.68321485487 -0.000001405634 -1092.68321484153 0.000000013338 -1092.68321496768 -0.000000126150 -1092.68321499533 -0.000000027645 -1092.68321499662 -0.000000001291 -1092.68321499694 -0.000000000317 -1092.68321499697 -0.000000000038 -1092.68321499698 -0.000000000005 -1092.68321500 15 1.088905612996e+03 -4.509714799505e+03 1.359650167770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.365300 -18.841275 -18.837328 -18.826737 -18.815314 -18.814734 -14.253734 -14.146042 -14.067079 -10.040442 -10.039703 -10.026966 -9.989007 -7.954578 -5.973850 -5.973034 -5.972535 -1.150436 -1.044590 -1.022308 -0.993190 -0.948952 -0.934906 -0.898492 -0.796971 -0.748193 -0.701920 -0.674481 -0.601282 -0.582389 -0.559909 -0.514277 -0.512648 -0.504904 -0.485250 -0.479058 -0.474504 -0.463273 -0.447947 -0.423329 -0.412939 -0.388882 -0.320867 -0.312786 -0.306953 -0.306710 -0.302161 -0.298213 -0.294178 -0.285419 -0.279830 -0.279032 -0.274645 -0.175559 -0.146472 -0.104176 -0.080435 -0.062472 -0.044635 0.003232 0.019674 0.040065 0.051794 0.066552 0.074790 0.097505 0.117736 0.126325 0.153108 0.168822 0.173530 0.184569 0.208914 0.215868 0.241059 0.248344 0.255552 0.278191 0.292945 0.299764 0.330033 0.338843 0.343257 0.368671 0.387168 0.425604 0.443341 0.455736 0.463596 0.470225 0.495578 0.515537 0.530197 0.537519 0.558197 0.573324 0.578842 0.599375 0.617508 0.631826 0.659602 0.684712 0.690608 0.706274 0.717227 0.725461 0.739574 0.751510 0.793911 0.800760 0.816102 0.838111 0.868538 0.878723 0.905726 0.949411 0.994073 1.008665 1.031494 1.043432 1.060410 1.094925 1.134416 1.296700 1.315299 1.331970 1.398535 1.436154 1.526773 1.588283 1.698960 5.001303 5.009382 5.036311 7.300329 22.288592 22.394874 22.485349 22.590950 31.283548 31.378178 31.480476 41.353328 41.380743 41.412776 41.438952 41.508341 191.539060 121.098646 29.116342 29.116994 29.117184 29.118109 29.117927 22.047033 22.045623 22.046148 15.954893 15.953314 15.955155 15.957066 18.409848 17.472714 17.477251 17.479463 2.496310 2.502008 1.904849 2.806588 2.777294 2.867129 2.094249 2.025180 1.894017 2.213604 2.370112 1.793402 2.055070 2.082847 1.862012 1.918141 1.899666 1.903654 1.948973 1.990079 2.050812 2.383043 1.215826 1.234255 2.360604 1.759705 2.126642 2.169830 2.197332 2.380537 2.111710 2.315480 2.149860 2.233792 2.325066 2.549419 2.603699 3.583402 2.444346 2.603281 2.949128 2.345502 2.925812 2.855586 2.661370 1.500579 2.041128 1.505144 1.866182 0.905127 2.239787 2.213854 2.351759 1.936490 1.730828 1.856891 1.731005 2.002398 1.391264 2.416533 1.704165 1.463798 1.868045 2.178151 1.681137 1.818526 2.640323 3.143777 2.784168 2.722867 3.290768 2.689325 2.592063 2.210148 2.438191 2.277791 2.326902 2.145146 2.217860 2.435850 2.429634 2.366089 2.379443 2.567436 2.622827 2.526666 2.476197 2.612012 2.569949 2.454027 2.481055 2.683866 2.593498 2.741577 2.905623 2.614984 2.582072 2.760162 2.903788 3.067334 2.844399 2.632472 3.128359 2.635339 3.098936 2.692232 3.856153 4.819510 3.904301 4.543512 4.367878 4.862096 4.995209 5.349769 13.803327 13.863809 13.865384 29.741195 57.404712 57.400190 57.393769 57.397556 80.067643 80.071909 80.068890 105.858767 105.855514 105.851619 105.850622 105.838897 495.370696 1.088905612996D+03 PT2138.900S 2018-02-14T02:06:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N N N C C C C H H H H H 1.225304 -0.579478 -0.550293 -0.492385 -0.240425 -0.114725 -0.114996 -0.015981 0.100362 -0.054966 0.104001 -0.161684 -0.655436 0.281424 0.326183 0.262471 0.247935 0.432688 0.00000 -18.81473 -14.25373 -14.14604 -14.06708 -10.04044 -10.03970 -10.02697 -9.98901 -7.95458 -5.97385 -5.97303 -5.97253 -1.15044 -1.04459 -1.02231 -0.99319 -0.94895 -0.93491 -0.89849 -0.79697 -0.74819 -0.70192 -0.67448 -0.60128 -0.58239 -0.55991 -0.51428 -0.51265 -0.50490 -0.48525 -0.47906 -0.47450 -0.46327 -0.44795 -0.42333 -0.41294 -0.38888 -0.32087 -0.31279 -0.30695 -0.30671 -0.30216 -0.29821 -0.29418 -0.28542 -0.27983 -0.27903 -0.27465 -0.17556 -0.14647 -0.10418 -0.08044 -0.06247 -0.04463 0.00323 0.01967 0.04007 0.05179 0.06655 0.07479 0.09751 0.11774 0.12632 0.15311 0.16882 0.17353 0.18457 0.20891 0.21587 0.24106 0.24834 0.25555 0.27819 0.29294 0.29976 0.33003 0.33884 0.34326 0.36867 0.38717 0.42560 0.44334 0.45574 0.46360 0.47023 0.49558 0.51554 0.53020 0.53752 0.55820 0.57332 0.57884 0.59937 0.61751 0.63183 0.65960 0.68471 0.69061 0.70627 0.71723 0.72546 0.73957 0.75151 0.79391 0.80076 0.81610 0.83811 0.86854 0.87872 0.90573 0.94941 0.99407 1.00867 1.03149 1.04343 1.06041 1.09493 1.13442 1.29670 1.31530 1.33197 1.39854 1.43615 1.52677 1.58828 1.69896 5.00130 5.00938 5.03631 7.30033 22.28859 22.39487 22.48535 22.59095 31.28355 31.37818 31.48048 41.35333 41.38074 41.41278 41.43895 41.50834 191.53906 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.36530 -18.84127 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22734 0.97818 1.00465 1.15358 0.57969 1.79686 1.79637 1.79627 0.20861 0.20936 0.20853 0.70178 0.68922 0.69500 0.36434 0.44510 0.36516 1.13264 0.85912 0.96758 0.96222 1.09173 1.21098 1.04064 0.33769 0.49070 0.42575 1.13288 0.85884 0.98466 1.01584 0.86816 1.19201 1.20043 0.29696 0.47098 0.47148 1.13292 0.85881 0.98826 1.01422 1.21462 1.14555 0.88643 0.47680 0.43950 0.30420 1.13270 0.85893 0.97994 0.94347 1.29619 0.92838 1.07868 0.43759 0.21425 0.39392 1.13281 0.85873 1.00046 0.93351 0.91260 1.34089 1.01824 0.18732 0.40228 0.33929 1.15929 0.83096 0.84101 0.69395 1.00661 0.96752 1.08683 0.08349 0.04643 0.39646 1.15988 0.83017 0.90118 0.76132 1.10910 0.91797 0.86672 0.20552 -0.01260 0.27544 1.15963 0.83053 0.89501 0.62545 0.97481 0.96957 0.97658 0.07559 0.10663 0.29215 1.17438 0.81406 0.74679 0.54189 0.87655 0.79328 0.88928 0.03137 -0.04249 0.22540 1.17425 0.81416 0.76610 0.32279 0.85223 0.83466 0.90924 0.01304 -0.07417 0.21056 1.17440 0.81426 0.78472 0.41069 0.79829 0.94771 0.82698 0.10767 0.10435 0.19995 1.17424 0.81441 0.73968 0.71834 0.75124 0.95417 0.99166 0.06257 0.16130 0.21897 0.50694 0.21009 0.50266 0.20119 0.50550 0.22071 0.50963 0.26034 0.44832 0.14858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N N N C C C C H H H H H 1.038886 -0.519048 -0.492232 -0.461313 -0.264057 -0.126120 -0.112541 -0.014699 0.094044 -0.050507 0.177135 -0.169024 -0.586565 0.282972 0.296150 0.273791 0.230034 0.403095 0.00000 -9.93750851e-01 -2.57125289e+00 5.62705199e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5259 -6.5355 0.1430 7.0081 -97.8667 -77.7823 -85.9722 13.4367 2.2113 2.1283 -10.6597 9.4248 1.2349 13.4367 2.2113 2.1283 26.6099 -78.4820 -11.8384 0.2591 -31.2153 -10.9462 25.5798 -17.3674 -2.4446 0.7135 -1751.0853 -1137.1771 -243.5402 100.5440 -9.7980 89.3169 -12.1969 -20.6374 -22.7062 -487.2319 -295.1960 -275.1845 -13.3983 -4.7139 32.6048 0 -1092.683215 7.937E-9 6.117E-5 -7.9251981,7.0070971,0.918101,9.98987,1.6440286,1.5823298 C01 [X(C4H5N3O5S1)] -0.9937509 -2.5712529 0.0562705 @ 0.000081370 -0.000056067 -0.000072216 0.000076812 -0.000021787 -0.000009817 -0.000009473 -0.000000714 -0.000037031 -0.000035881 -0.000004874 0.000021571 -0.000008399 0.000051045 0.000021720 -0.000138822 0.000051050 0.000026821 0.000052647 -0.000016674 -0.000098695 0.000005464 -0.000046243 -0.000023760 0.000148503 -0.000150547 -0.000042534 -0.000098783 0.000056961 0.000162772 0.000047955 0.000116884 -0.000056714 -0.000127459 0.000008627 0.000058520 0.000036590 0.000069793 -0.000021622 0.000021151 -0.000008441 -0.000014152 -0.000004926 -0.000012169 0.000013231 -0.000002988 -0.000006464 0.000020585 -0.000018254 -0.000006509 0.000021633 -0.000025507 -0.000023871 0.000029687 202.1248999999999 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000254648 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H5N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1248999999999 0 1 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30994.inp" -scrdir="/scratch/" chk=000254648-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 000254648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 16 14 14 14 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 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 (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| 0.000158 0.000073 0.027616 0.008676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.179712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.4758349503 148 344 148 53 53 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1248999999999 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.801770 0.000000 1.610895 2.717305 0.000000 1.609848 2.833217 2.808499 0.000000 3.198355 2.701068 4.717836 3.375242 0.000000 4.852821 4.746763 6.274798 4.995940 2.277709 0.000000 2.888906 4.026119 3.188917 3.834682 4.250772 4.552924 0.000000 4.170790 4.754020 5.072314 4.789604 3.624590 2.793233 2.279162 0.000000 3.595100 3.524384 5.025730 3.874039 1.310628 1.274424 3.653840 2.468018 0.000000 1.898596 2.849878 2.837990 2.834926 2.926053 3.684552 1.393548 2.303003 2.573237 0.000000 3.032324 3.487753 4.200644 3.624111 2.359581 2.354166 2.231257 1.384444 1.452365 1.409608 0.000000 4.060580 4.961164 4.561554 4.844066 4.509409 4.091294 1.397682 1.344449 3.549665 2.233191 2.161929 0.000000 3.360886 4.689128 2.931021 4.343218 5.513967 6.024742 1.481409 3.693853 5.074492 2.594013 3.687547 2.552134 0.000000 5.027807 5.977257 5.324004 5.809619 5.573936 4.945625 2.182445 2.162075 4.555599 3.272263 3.219033 1.087205 2.841761 0.000000 3.291748 4.371538 2.460740 4.540330 5.684465 6.470140 2.129692 4.311110 5.424827 2.920813 4.129161 3.278757 1.099320 3.617689 0.000000 3.302140 4.900521 2.815884 3.949032 5.768508 6.419503 2.133547 4.291351 5.435833 2.955151 4.134347 3.250823 1.101334 3.574375 1.785049 0.000000 4.438852 5.704918 3.997837 5.369738 6.336941 6.533733 2.096703 3.931865 5.728082 3.433447 4.283788 2.616162 1.100711 2.454273 1.805813 1.798728 0.000000 2.280076 1.021077 3.545602 2.943704 1.756525 3.909875 4.201266 4.428167 2.756462 2.874633 3.093873 4.906501 5.129316 5.969979 4.981624 5.367095 6.095043 0.000000 C4H5N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1248999999999 AuxInfo=1/0/N:13,12,11,10,8,7,9,5,6,2,3,4,1/E:(8,9)(11,12)/CRV:2.3,3.3,4.3,5.2,8.1,9.1,11.1,12.1/rA:18SOO1O1O1O1NN2NC3C3C3CHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;s8s9s10;s7s8;s7;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;; 0.9195814 0.6981029 0.4449760 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= 4278 NPrTT= 22023 LenC2= 3947 LenP2D= 13359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.71D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1091.95578860917 -1091.94968762088 0.006100988290 -1089.10054686378 2.849140757108 -1091.75968201265 -2.659135148878 -1091.80314024232 -0.043458229670 -1092.61988688778 -0.816746645460 -1092.62246204691 -0.002575159122 -1092.66196666441 -0.039504617505 -1092.68249874968 -0.020532085272 -1092.68267068097 -0.000171931284 -1092.68297087300 -0.000300192029 -1092.68303060435 -0.000059731355 -1092.68308692928 -0.000056324927 -1092.68309346602 -0.000006536742 -1092.68309840968 -0.000004943654 -1092.68315168530 -0.000053275629 -1092.68315114863 0.000000536674 -1092.68315182106 -0.000000672429 -1092.68315175491 0.000000066152 -1092.68315189549 -0.000000140584 -1092.68315190423 -0.000000008736 -1092.68315190616 -0.000000001937 -1092.68315190638 -0.000000000212 -1092.68315190640 -0.000000000028 -1092.68315190641 -0.000000000009 -1092.68315191 25 1.088905851214e+03 -4.509715160380e+03 1.359650322309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451357. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.83D-15 1.75D-09 XBig12= 4.86D+02 1.05D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 4.31D+02 4.58D+00. 54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 1.80D+00 2.37D-01. 54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 3.62D-03 6.51D-03. 51 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 1.17D-06 1.15D-04. 16 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 1.42D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 1.43D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.570 -2.394 124.960 2.510 -0.121 66.242 358.574 3.465 283.820 21.902 -3.585 171.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT650.600S 2018-02-14T02:09:00.000+01:00 -88.36530 -18.84127 -18.83732 -18.82674 -18.81530 -18.81473 -14.25373 -14.14604 -14.06709 -10.04043 -10.03970 -10.02697 -9.98901 -7.95458 -5.97385 -5.97303 -5.97253 -1.15043 -1.04459 -1.02230 -0.99319 -0.94895 -0.93490 -0.89849 -0.79697 -0.74819 -0.70192 -0.67448 -0.60128 -0.58239 -0.55991 -0.51428 -0.51265 -0.50491 -0.48525 -0.47906 -0.47450 -0.46327 -0.44795 -0.42333 -0.41294 -0.38888 -0.32087 -0.31279 -0.30695 -0.30671 -0.30216 -0.29821 -0.29418 -0.28542 -0.27983 -0.27903 -0.27464 -0.17556 -0.14647 -0.10417 -0.08043 -0.06247 -0.04463 0.00325 0.01968 0.04007 0.05179 0.06657 0.07479 0.09751 0.11772 0.12633 0.15313 0.16883 0.17353 0.18456 0.20892 0.21587 0.24107 0.24836 0.25556 0.27820 0.29296 0.29975 0.33010 0.33884 0.34325 0.36871 0.38717 0.42560 0.44333 0.45576 0.46360 0.47024 0.49557 0.51553 0.53019 0.53754 0.55819 0.57333 0.57883 0.59937 0.61751 0.63181 0.65959 0.68469 0.69058 0.70626 0.71724 0.72547 0.73959 0.75152 0.79392 0.80078 0.81610 0.83811 0.86854 0.87871 0.90575 0.94940 0.99407 1.00865 1.03148 1.04343 1.06042 1.09496 1.13441 1.29670 1.31531 1.33196 1.39852 1.43611 1.52682 1.58829 1.69898 5.00133 5.00935 5.03631 7.30032 22.28860 22.39487 22.48534 22.59096 31.28356 31.37818 31.48047 41.35333 41.38075 41.41278 41.43895 41.50835 191.53906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O N N N C C C C H H H H H 1.038824 -0.519067 -0.492254 -0.461346 -0.264102 -0.126112 -0.112475 -0.014641 0.093989 -0.050371 0.177172 -0.169096 -0.586590 0.282986 0.296151 0.273783 0.230052 0.403096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O O N N N C C C C 1.038824 -0.115972 -0.492254 -0.461346 -0.264102 -0.126112 -0.112475 -0.014641 0.093989 -0.050371 0.177172 0.113890 0.213397 0.00000 -7.36924438e-01 2.64668480e+00 -2.33920853e-01 1.38570010e+02 -2.39359356e+00 1.24960007e+02 2.50999067e+00 -1.21193999e-01 6.62415705e+01 -12.5303 -7.3571 -4.2202 -0.0014 -0.0014 0.0017 31.5657 68.5838 84.3809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4912 68.5751 84.3758 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