Gaussian 09 GINC-KIMIK2019 CBGUSER 000181923 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.12189999999993 0 1 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4608.inp" -scrdir="/scratch/" chk=000181923.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181923 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 15 11 14 24 13 14 14 15 25 15 26 27 8 9 16 17 10 18 19 11 20 21 12 22 23 12 13 1.2097 1.2262 1.4192 1.4102 1.0361 1.4394 1.3194 1.4295 1.4214 1.0319 1.3923 1.0051 1.0123 1.5335 1.537 1.1083 1.1062 1.5342 1.1074 1.1063 1.5026 1.1099 1.1131 1.4991 1.1125 1.1119 1.3617 1.4832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 13 14 14 15 15 15 26 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 3 3 9 10 10 11 1 1 4 3 3 4 2 2 5 3 3 3 4 5 5 5 6 6 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 14 24 24 14 15 25 25 26 27 27 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 12 12 11 13 13 4 12 12 4 5 5 5 6 6 117.6169 121.131 121.2514 120.788 124.4632 114.0409 121.4658 124.1323 118.1378 116.8026 110.9967 109.7023 110.3829 109.7215 109.6603 106.2647 110.985 109.9603 110.1408 109.8049 109.8187 106.011 111.3085 109.5911 109.7116 111.2754 108.8618 105.9417 112.601 110.2614 110.4037 109.4812 108.6025 105.2142 115.236 120.1868 124.5629 121.923 116.4381 121.6326 119.1879 125.4186 115.3934 124.3809 119.0704 116.5484 122.3409 121.8564 115.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 24 24 11 11 24 24 14 14 13 13 15 15 25 25 14 14 25 25 26 26 27 27 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 8 8 22 22 23 23 3 3 9 9 10 10 11 11 3 3 3 3 3 3 3 3 4 4 4 4 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 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 12 12 12 12 11 11 11 11 14 14 14 14 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 9 12 9 12 4 5 4 5 1 12 3 5 3 4 3 4 2 6 2 6 2 5 2 5 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 3 12 3 12 3 12 11 13 11 13 11 13 10 13 10 13 1 4 1 4 -178.8727 -0.185 1.4186 -179.8937 0.3885 -179.4042 -179.9032 0.3041 179.77 -0.1156 -0.2282 179.5692 -0.9767 179.2146 -179.0 1.1913 0.9427 -178.1353 178.8262 -0.2518 173.7134 -7.2037 5.1074 -175.8098 60.8525 -60.8415 -177.3137 -60.5711 177.7349 61.2627 -177.3415 60.9645 -55.5077 -44.8963 -168.4166 75.6581 76.516 -47.0043 -162.9296 -167.1235 69.3562 -46.5691 -45.5073 -168.1047 76.0607 76.2776 -46.3198 -162.1544 -167.529 69.8736 -45.961 -164.6854 16.6921 -42.13 139.2474 74.2614 -104.3612 17.0048 -163.892 140.0395 -40.8573 -105.5812 73.522 178.9075 -0.1493 -2.5339 178.4092 1.3185 -178.8041 -179.5755 0.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5975 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.11D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00544 0.00596 0.01146 0.01196 0.01258 0.01342 0.01421 0.01514 0.01547 0.01685 0.01750 0.01934 0.02198 0.02748 0.03001 0.04159 0.04236 0.04883 0.05242 0.05563 0.05725 0.05766 0.05914 0.07367 0.07962 0.08025 0.09264 0.09305 0.09572 0.11523 0.12172 0.14251 0.15800 0.16035 0.16081 0.18552 0.19405 0.22490 0.22852 0.23610 0.24464 0.24931 0.25060 0.25205 0.27124 0.27911 0.28384 0.28517 0.31470 0.31819 0.32266 0.32342 0.32400 0.32612 0.32795 0.32897 0.32997 0.33007 0.34341 0.36077 0.37930 0.40137 0.41468 0.42427 0.43042 0.44032 0.45831 0.47180 0.47978 0.48192 0.60589 0.71773 0.78177 0.96560 RFO step: Lambda=-3.63981360D-08. 1 2 0.00035410 0.00000014 0.00000035 0.00000034 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 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 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 2.39754 2.41455 2.65159 2.60594 1.96241 2.70528 2.49791 2.67578 2.64593 1.93405 2.61117 1.92323 1.92266 2.92231 2.92286 2.09324 2.08967 2.91965 2.09490 2.08998 2.86455 2.09439 2.09713 2.86277 2.08957 2.09635 2.61118 2.81031 2.07996 2.16529 2.03793 2.07272 2.20441 1.94800 2.13077 2.16256 2.04073 2.07989 1.93128 1.90660 1.93362 1.91040 1.91035 1.87050 1.93579 1.90478 1.92318 1.91435 1.91758 1.86686 1.94408 1.92815 1.91630 1.91492 1.90201 1.85617 1.96485 1.94573 1.92643 1.89240 1.89738 1.83162 2.03351 2.07963 2.17004 2.12501 2.05867 2.09949 2.10891 2.13168 2.04260 2.19181 2.05483 2.03655 2.14072 2.12937 2.01310 -3.13707 -0.00045 0.00824 -3.13832 -0.00685 3.13647 3.13129 -0.00858 -3.13051 0.01384 -0.00054 3.13935 0.00299 -3.13703 3.14154 0.00151 0.00313 -3.13821 -3.13512 0.00673 -3.13799 0.00335 0.00153 -3.14032 1.08274 -1.02820 -3.07320 -1.02163 -3.13257 1.10562 -3.07830 1.09395 -0.95105 -0.79318 -2.92611 1.31530 1.30893 -0.82400 -2.86578 -2.92898 1.22128 -0.82050 -0.79283 -2.92401 1.33078 1.31245 -0.81873 -2.84713 -2.92334 1.22866 -0.79974 -2.87889 0.26796 -0.73835 2.40850 1.28746 -1.84887 0.26138 -2.88403 2.42243 -0.72299 -1.87863 1.25914 -3.13148 0.01402 0.00472 -3.13296 -0.01418 3.12461 3.12365 -0.02074 0.00007 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00004 -0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00009 -0.00001 0.00006 -0.00005 0.00004 -0.00004 -0.00004 0.00008 0.00009 -0.00007 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00005 0.00004 0.00002 0.00003 -0.00007 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00011 -0.00003 -0.00007 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00011 0.00017 0.00031 -0.00016 -0.00013 -0.00035 -0.00031 0.00003 0.00009 0.00006 0.00002 -0.00005 -0.00002 -0.00036 -0.00033 0.00016 -0.00012 0.00050 0.00022 0.00039 0.00066 0.00002 0.00030 -0.00008 -0.00011 -0.00009 -0.00010 -0.00013 -0.00011 -0.00006 -0.00009 -0.00006 0.00008 0.00009 0.00012 0.00010 0.00011 0.00015 0.00006 0.00007 0.00010 0.00007 0.00006 0.00015 0.00011 0.00010 0.00019 0.00006 0.00005 0.00014 0.00006 -0.00008 0.00004 -0.00010 0.00002 -0.00012 -0.00007 -0.00017 -0.00010 -0.00020 -0.00015 -0.00025 -0.00006 0.00004 0.00008 0.00018 0.00002 -0.00004 -0.00008 -0.00014 0.00011 -0.00001 -0.00008 0.00010 -0.00001 0.00004 -0.00001 -0.00003 0.00009 0.00002 0.00003 -0.00003 -0.00004 0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00007 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00007 -0.00012 0.00003 -0.00013 0.00010 -0.00006 0.00005 0.00008 -0.00013 -0.00016 0.00012 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00008 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 0.00007 -0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00011 0.00006 0.00000 -0.00006 0.00003 0.00002 -0.00005 -0.00014 0.00004 0.00010 -0.00003 -0.00006 0.00009 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00019 0.00016 0.00001 -0.00001 -0.00014 -0.00016 -0.00001 -0.00003 0.00001 0.00003 -0.00089 -0.00092 -0.00067 -0.00069 0.00061 0.00005 0.00036 -0.00020 0.00058 0.00114 0.00002 0.00058 0.00015 0.00019 0.00013 0.00018 0.00022 0.00016 0.00010 0.00014 0.00008 -0.00014 -0.00013 -0.00021 -0.00017 -0.00017 -0.00024 -0.00009 -0.00009 -0.00016 -0.00009 -0.00004 -0.00018 -0.00015 -0.00011 -0.00024 -0.00007 -0.00002 -0.00016 0.00007 0.00010 0.00009 0.00011 0.00014 0.00016 0.00005 0.00005 0.00006 0.00006 0.00015 0.00015 -0.00003 -0.00002 -0.00005 -0.00005 0.00002 0.00004 0.00002 0.00004 0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00007 0.00005 -0.00002 0.00001 0.00004 -0.00005 -0.00007 0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00011 0.00036 0.00047 -0.00015 -0.00014 -0.00049 -0.00048 0.00002 0.00006 0.00006 0.00005 -0.00094 -0.00093 -0.00103 -0.00102 0.00077 -0.00007 0.00086 0.00002 0.00097 0.00180 0.00005 0.00088 0.00007 0.00008 0.00004 0.00008 0.00009 0.00006 0.00004 0.00005 0.00001 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00010 -0.00003 -0.00002 -0.00007 -0.00002 0.00001 -0.00004 -0.00004 0.00000 -0.00005 -0.00001 0.00003 -0.00002 0.00013 0.00001 0.00013 0.00002 0.00015 0.00004 -0.00002 -0.00012 -0.00004 -0.00014 0.00000 -0.00010 -0.00009 0.00001 0.00002 0.00013 0.00004 0.00000 -0.00006 -0.00010 2.39757 2.41454 2.65155 2.60596 1.96239 2.70532 2.49790 2.67576 2.64595 1.93405 2.61118 1.92322 1.92265 2.92232 2.92286 2.09323 2.08967 2.91966 2.09490 2.08997 2.86457 2.09439 2.09713 2.86279 2.08957 2.09634 2.61121 2.81028 2.07998 2.16522 2.03798 2.07270 2.20442 1.94804 2.13072 2.16249 2.04078 2.07992 1.93126 1.90660 1.93361 1.91039 1.91034 1.87054 1.93578 1.90477 1.92318 1.91435 1.91757 1.86689 1.94407 1.92816 1.91629 1.91491 1.90199 1.85620 1.96483 1.94573 1.92643 1.89238 1.89739 1.83166 2.03353 2.07962 2.17002 2.12503 2.05868 2.09948 2.10887 2.13169 2.04262 2.19180 2.05479 2.03659 2.14071 2.12940 2.01307 -3.13707 -0.00035 0.00861 -3.13786 -0.00700 3.13633 3.13081 -0.00906 -3.13049 0.01390 -0.00048 3.13940 0.00205 -3.13797 3.14051 0.00050 0.00390 -3.13827 -3.13426 0.00675 -3.13702 0.00515 0.00157 -3.13944 1.08281 -1.02812 -3.07315 -1.02155 -3.13248 1.10567 -3.07826 1.09400 -0.95104 -0.79324 -2.92616 1.31520 1.30886 -0.82405 -2.86588 -2.92901 1.22126 -0.82056 -0.79285 -2.92400 1.33074 1.31241 -0.81873 -2.84718 -2.92335 1.22869 -0.79976 -2.87877 0.26797 -0.73822 2.40852 1.28761 -1.84883 0.26136 -2.88415 2.42238 -0.72313 -1.87864 1.25903 -3.13157 0.01403 0.00475 -3.13284 -0.01414 3.12461 3.12359 -0.02084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.002156 0.000354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.856188e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 15 11 14 24 13 14 14 15 25 15 26 27 8 9 16 17 10 18 19 11 20 21 12 22 23 12 13 1.2687 1.2777 1.4032 1.379 1.0385 1.4316 1.3218 1.416 1.4002 1.0235 1.3818 1.0177 1.0174 1.5464 1.5467 1.1077 1.1058 1.545 1.1086 1.106 1.5159 1.1083 1.1098 1.5149 1.1058 1.1093 1.3818 1.4872 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 14 13 14 14 15 15 15 26 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 12 12 22 3 3 9 10 10 11 1 1 4 3 3 4 2 2 5 3 3 3 4 5 5 5 6 6 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 14 24 24 14 15 25 25 26 27 27 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 9 12 12 11 13 13 4 12 12 4 5 5 5 6 6 119.1729 124.0618 116.765 118.7583 126.3033 111.6123 122.0842 123.9055 116.9254 119.169 110.6541 109.2401 110.7881 109.4577 109.4552 107.172 110.9125 109.1356 110.1899 109.6839 109.8693 106.9629 111.3876 110.4747 109.7957 109.7168 108.9774 106.3505 112.5777 111.4819 110.3766 108.4265 108.7121 104.9439 116.5113 119.1537 124.3343 121.7541 117.9534 120.2922 120.8316 122.1362 117.0321 125.5812 117.7332 116.6855 122.6541 122.0038 115.3421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 24 24 11 11 24 24 14 14 13 13 15 15 25 25 14 14 25 25 26 26 27 27 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 8 8 22 22 23 23 3 3 9 9 10 10 11 3 3 3 3 3 3 3 3 4 4 4 4 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 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 12 12 12 11 11 11 11 14 14 14 14 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 9 12 9 12 4 5 4 5 1 12 3 5 3 4 3 4 2 6 2 6 2 5 2 5 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 3 12 3 12 3 12 11 13 11 13 11 13 10 13 10 13 1 4 1 -179.7409 -0.0259 0.4724 -179.8126 -0.3923 179.7064 179.4098 -0.4915 -179.3651 0.793 -0.031 179.8712 0.1715 -179.7387 179.997 0.0868 0.1792 -179.806 -179.6293 0.3855 -179.7934 0.1919 0.0875 -179.9272 62.0364 -58.9115 -176.0812 -58.5353 -179.4831 63.3472 -176.3737 62.6784 -54.4913 -45.4461 -167.6538 75.3609 74.9959 -47.2118 -164.1971 -167.8181 69.9742 -47.0111 -45.4256 -167.5335 76.2478 75.198 -46.9099 -163.1286 -167.4952 70.3969 -45.8218 -164.9485 15.3529 -42.3044 137.9971 73.7661 -105.9325 14.9759 -165.243 138.7947 -41.4242 -107.6378 72.1433 -179.4207 0.8033 0.2704 -179.5056 -0.8126 179.0271 178.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.12189999999993 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.348104 0.000000 4.061867 2.659436 0.000000 2.287673 4.193312 2.414694 0.000000 4.626120 2.321382 2.447672 2.338807 0.000000 6.996894 2.289996 4.303799 4.714483 2.383573 0.000000 5.123363 6.026184 3.788473 5.160059 6.197464 8.017231 0.000000 4.357466 6.770067 4.256487 4.980558 6.486920 8.547598 1.533536 0.000000 4.928239 4.536324 2.467817 4.315536 4.914915 6.580567 1.536978 2.530442 0.000000 2.874074 6.460489 3.803913 3.826753 5.685056 7.934029 2.527986 1.534214 3.007494 0.000000 3.605951 4.009497 1.419159 2.818174 3.730471 5.718787 2.509694 2.846042 1.502598 2.502015 0.000000 2.396483 5.060586 2.410690 2.470396 4.187954 6.440396 2.874207 2.523653 2.536407 1.499083 1.361655 0.000000 1.209701 5.207311 2.853388 1.439369 3.686414 6.067178 4.349749 3.865502 3.899013 2.535194 2.484478 1.483245 0.000000 3.479806 2.889881 1.410222 1.319358 1.429478 3.736032 4.917800 5.093605 3.764039 4.255875 2.420372 2.758504 2.399289 0.000000 5.948623 1.226181 2.919743 3.674906 1.421442 1.392290 6.626480 7.169831 5.195852 6.608810 4.337882 5.127504 4.917667 2.522605 0.000000 5.234511 6.279945 4.091651 5.332015 6.392343 8.214012 1.108251 2.173913 2.177179 2.776102 2.898917 3.152967 4.519718 5.137118 6.843625 0.000000 6.177472 6.623638 4.623919 6.188970 7.069169 8.733955 1.106201 2.181078 2.174862 3.490988 3.451945 3.930319 5.412965 5.852605 7.355172 1.771615 0.000000 4.662033 6.840397 4.433407 5.197270 6.614709 8.610014 2.176588 1.107406 2.783862 2.175192 3.132646 2.914564 4.163832 5.268541 7.254938 3.092661 2.527151 0.000000 4.990736 7.832889 5.320089 5.916844 7.531281 9.617447 2.178055 1.106285 3.491754 2.174531 3.901814 3.462448 4.695103 6.124504 8.238785 2.522040 2.494598 1.768061 0.000000 5.686378 4.188552 2.655252 4.791858 4.973603 6.352082 2.176745 3.481557 1.109917 3.932247 2.167951 3.354832 4.598437 4.025797 5.009279 2.430338 2.571943 3.833205 4.326710 0.000000 5.451713 4.608272 2.848250 4.763122 5.183316 6.686568 2.180701 2.909575 1.113131 3.593108 2.139699 3.145755 4.429393 4.137746 5.341776 3.082888 2.429344 2.726780 3.872230 1.774725 0.000000 2.616637 7.133248 4.497484 4.064903 6.124669 8.434110 3.486880 2.184878 3.934983 1.112523 3.317026 2.144142 2.675858 4.724725 7.163186 3.832384 4.336347 2.436892 2.586496 4.932944 4.327429 0.000000 3.039454 6.954412 4.343866 4.195231 6.105359 8.365275 2.919506 2.186263 3.602249 1.111947 3.118505 2.132406 2.898552 4.709121 7.064052 2.732484 3.883934 3.084724 2.436663 4.334381 4.387739 1.767319 0.000000 5.097115 1.930453 1.036086 3.339178 2.667209 3.959401 4.116746 4.850320 2.638207 4.644404 2.146588 3.350589 3.889151 2.139680 2.590897 4.433652 4.776392 4.975287 5.906496 2.470766 2.849795 5.398814 5.182419 0.000000 4.616084 3.242688 3.340184 2.451231 1.031931 2.593006 6.988808 7.128854 5.791681 6.165520 4.495285 4.704324 3.890355 2.076100 2.148655 7.153637 7.913007 7.258042 8.142531 5.922523 6.078581 6.475306 6.533092 3.680308 0.000000 7.019826 3.205846 4.873634 4.798238 2.616709 1.005138 8.643114 9.058952 7.260467 8.301199 6.253224 6.803944 6.218064 4.045862 2.125852 8.806295 9.429171 9.140235 10.115303 7.105785 7.416181 8.720202 8.687092 4.699250 2.414083 0.000000 7.927825 2.522723 4.932072 5.640164 3.302275 1.012327 8.512180 9.167403 7.038657 8.672214 6.347332 7.196328 6.950663 4.573768 2.071873 8.708926 9.143396 9.216247 10.238143 6.688401 7.089591 9.230356 9.111208 4.404738 3.600071 1.718358 0.000000 1.1428111 0.3634759 0.2789315 -13.98099 -10.06430 -10.02852 -9.97826 -9.96028 -9.91685 -9.90507 -9.90153 -9.89331 -9.89088 -1.01365 -0.95467 -0.92358 -0.87474 -0.84483 -0.80893 -0.76593 -0.69589 -0.68408 -0.62684 -0.58874 -0.57521 -0.56629 -0.53835 -0.51944 -0.49829 -0.49167 -0.47787 -0.45659 -0.43070 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|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 1.13242 0.85925 0.97117 0.83228 1.31359 1.06797 1.03428 0.42008 0.24082 0.32129 1.13239 0.85935 0.96377 0.83951 1.21621 1.12505 1.09056 0.37483 0.31774 0.36800 1.15914 0.83110 0.82255 0.77497 0.96974 1.03871 1.10660 0.11536 0.26394 0.38900 1.15970 0.83037 0.88048 0.72503 1.03844 0.97552 0.93499 0.14447 0.11270 0.26346 1.15914 0.83118 0.82341 0.72841 0.95310 1.02824 1.13757 0.19377 0.20099 0.39208 1.15907 0.83137 0.82226 0.71930 0.94780 1.04859 1.16300 0.16993 0.30057 0.47942 1.17427 0.81427 0.72267 0.62402 0.86249 0.90746 0.89439 0.10297 0.16701 0.13537 1.17427 0.81427 0.72139 0.62880 0.90253 0.88189 0.88274 0.18172 0.10990 0.12502 1.17422 0.81419 0.72169 0.64280 0.88341 0.89310 0.91524 0.10207 0.16778 0.20772 1.17422 0.81421 0.72128 0.64770 0.85680 0.89910 0.93513 0.08833 0.12326 0.24134 1.17440 0.81389 0.75906 0.33826 0.80919 0.91659 0.83475 -0.14044 0.01264 0.14224 1.17428 0.81389 0.74502 0.45455 0.91311 0.88134 0.83165 0.01700 -0.01032 0.15540 1.17445 0.81394 0.78773 0.27053 0.86913 0.86405 0.79698 0.17725 0.12987 0.16760 1.17440 0.81440 0.77878 0.18999 0.82195 0.87409 0.83365 0.02533 0.14908 0.17144 1.17447 0.81444 0.79475 0.11247 0.86412 0.83888 0.80087 0.04783 0.12882 0.13489 0.51295 0.27184 0.51489 0.27212 0.51369 0.27663 0.51483 0.27182 0.51045 0.25812 0.50832 0.25015 0.50660 0.24370 0.50922 0.26004 0.46471 0.15948 0.48044 0.17812 0.49784 0.18367 0.48857 0.16205 -3.1432 -4.6569 2.8122 6.2829 -50.1443 -102.1272 -94.1475 -1.8216 2.8862 8.6620 31.9954 -19.9875 -12.0078 -1.8216 2.8862 8.6620 -204.0652 22.4774 49.9759 -15.8624 -8.7207 16.0889 -12.6308 3.2200 38.3859 6.3966 -2481.2082 -1134.0645 -435.3474 -73.1925 23.1151 -287.8970 309.4924 54.4738 262.3223 -698.1607 -659.5342 -287.7357 42.5569 26.2858 -98.5173 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 0 196.12189999999993 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427585 0.000000 4.084768 2.665594 0.000000 2.349639 4.234019 2.402112 0.000000 4.680462 2.350242 2.392471 2.330946 0.000000 7.014144 2.326639 4.258045 4.667774 2.350735 0.000000 5.147479 5.987707 3.803551 5.193104 6.166847 7.976949 0.000000 4.387454 6.740798 4.260273 5.019409 6.461268 8.506430 1.546418 0.000000 4.974216 4.483556 2.483048 4.347045 4.872715 6.530779 1.546710 2.543827 0.000000 2.884293 6.465718 3.809493 3.865187 5.678297 7.907363 2.546393 1.545014 3.034235 0.000000 3.648959 3.975926 1.403159 2.836075 3.681235 5.659397 2.529851 2.866374 1.515853 2.531314 0.000000 2.414246 5.063460 2.401501 2.489221 4.164168 6.399274 2.895186 2.545444 2.563178 1.514914 1.381778 0.000000 1.268725 5.210385 2.816135 1.431574 3.654448 6.004403 4.372657 3.905706 3.918141 2.572685 2.488771 1.487155 0.000000 3.527129 2.928645 1.379003 1.321837 1.415962 3.704076 4.916032 5.092011 3.758955 4.262405 2.399350 2.748490 2.370125 0.000000 5.989563 1.277725 2.888143 3.659358 1.400165 1.381773 6.596989 7.140408 5.154928 6.598267 4.291275 5.104318 4.878662 2.512572 0.000000 5.203873 6.245103 4.092391 5.331074 6.349572 8.165816 1.107696 2.178838 2.181909 2.768922 2.900553 3.138303 4.499829 5.114501 6.809230 0.000000 6.209309 6.569418 4.641585 6.224483 7.033196 8.689590 1.105808 2.197283 2.180473 3.511660 3.470821 3.955680 5.441574 5.850693 7.319560 1.781314 0.000000 4.710329 6.764464 4.401761 5.218542 6.551481 8.528574 2.178136 1.108575 2.766776 2.183994 3.120141 2.924103 4.200351 5.236874 7.182805 3.091283 2.544060 0.000000 5.012231 7.807049 5.327995 5.959357 7.512639 9.581351 2.189777 1.105967 3.505546 2.184433 3.925920 3.484550 4.740023 6.127618 8.214916 2.540819 2.506949 1.779749 0.000000 5.701631 4.111312 2.656713 4.789531 4.904395 6.281653 2.195427 3.500992 1.108305 3.951877 2.158642 3.359152 4.582271 3.995157 4.947901 2.449721 2.593487 3.823994 4.352646 0.000000 5.521876 4.539431 2.864701 4.804908 5.137891 6.634176 2.187804 2.917451 1.109754 3.618644 2.150224 3.180479 4.464310 4.137200 5.294038 3.087225 2.437371 2.705386 3.875545 1.775495 0.000000 2.621132 7.117375 4.474277 4.080249 6.094020 8.379552 3.508236 2.204772 3.951883 1.105754 3.324489 2.139304 2.705732 4.705712 7.125580 3.828317 4.367501 2.465519 2.613808 4.941316 4.347364 0.000000 3.014709 6.986672 4.366791 4.239707 6.123972 8.362669 2.936068 2.193458 3.635163 1.109341 3.159462 2.145668 2.928711 4.732986 7.079614 2.728179 3.897387 3.091921 2.445144 4.363884 4.414574 1.756694 0.000000 5.118168 1.842572 1.038462 3.294108 2.526730 3.832996 4.191172 4.903026 2.707294 4.686249 2.163214 3.367071 3.850268 2.066360 2.468624 4.499919 4.857381 4.985642 5.965744 2.536677 2.913036 5.405449 5.242660 0.000000 4.641718 3.272405 3.262745 2.397565 1.023454 2.563795 6.939507 7.085645 5.734693 6.135095 4.426930 4.653301 3.827540 2.029762 2.128437 7.084624 7.861346 7.184670 8.106018 5.836166 6.025572 6.423380 6.523621 3.529886 0.000000 7.011755 3.258409 4.816523 4.724027 2.583286 1.017728 8.603085 9.006628 7.209792 8.261093 6.186737 6.747305 6.133462 3.998890 2.124610 8.765725 9.385416 9.039222 10.070671 7.044527 7.353476 8.642120 8.680587 4.567933 2.374427 0.000000 7.948717 2.525824 4.888607 5.599323 3.268392 1.017428 8.467008 9.117799 6.979436 8.644133 6.284310 7.155659 6.891155 4.543788 2.053699 8.668411 9.089535 9.116063 10.195037 6.616104 7.015200 9.170756 9.115598 4.283471 3.575819 1.755071 0.000000 1.1206574 0.3666323 0.2795910 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5977 LenP2D= 20292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.358452861771 -717.655580276056 0.702872585714 -718.303924392900 -0.648344116843 -718.531316269226 -0.227391876326 -718.714267184752 -0.182950915526 -718.755708017982 -0.041440833230 -718.759582872620 -0.003874854639 -718.760817756860 -0.001234884240 -718.760963787134 -0.000146030274 -718.760983252426 -0.000019465292 -718.760936780652 0.000046471773 -718.760936077814 0.000000702839 -718.760937197536 -0.000001119722 -718.760937209857 -0.000000012321 -718.760937262214 -0.000000052358 -718.760937266110 -0.000000003896 -718.760937266292 -0.000000000182 -718.760937266355 -0.000000000063 -718.760937266346 0.000000000008 -718.760937266 19 7.157701494160e+02 -3.652020913481e+03 1.230657534055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23663085e+00 -1.83215402e+00 1.10641656e+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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026985843 0.067314776 -0.037529322 0.035282356 -0.044581775 0.028306212 0.000325265 0.012982254 -0.007690799 -0.006833955 -0.004768591 0.002291731 -0.001143678 -0.006456448 0.002890575 0.006781728 0.003294452 0.001321517 0.005425045 -0.003153454 0.005397418 0.007182095 0.000984303 -0.002051179 0.003194019 -0.008155891 0.002688400 0.009049959 0.005951156 -0.004926483 -0.021282807 -0.013656406 0.006248202 0.003309802 0.014400255 -0.007520870 -0.030891347 -0.065128220 0.036472750 0.001782796 -0.008308840 0.005153376 -0.032098954 0.041750674 -0.027608420 -0.000767162 0.000835065 -0.000820442 -0.000379465 -0.000614455 0.000036121 -0.001426973 -0.001243383 -0.000101809 0.000184040 0.000217448 0.000496627 -0.001738310 0.001218559 -0.001357773 -0.000090129 0.001475227 0.000889629 -0.002314306 -0.000279637 0.003807772 0.000404439 -0.000662928 -0.001278572 -0.005488849 0.006148732 -0.003869433 0.007933883 -0.003499872 0.002696959 -0.005256338 0.009676825 -0.006127601 0.001871003 -0.005739826 0.002185416 0.067314776 0.016844310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.772554908927 -718.772562374380 -0.000007465453 -718.772562359928 0.000000014452 -718.772562382987 -0.000000023058 -718.772562388563 -0.000000005576 -718.772562389682 -0.000000001119 -718.772562389756 -0.000000000074 -718.772562389763 -0.000000000008 -718.772562389744 0.000000000019 -718.772562390 9 7.154568147577e+02 -3.647902961895e+03 1.228721564402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766570 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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 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|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 1.13252 0.85918 0.97340 0.86060 1.30261 1.04422 1.02513 0.43430 0.26504 0.34749 1.13248 0.85928 0.96595 0.86615 1.19880 1.10554 1.08934 0.38705 0.33722 0.38785 1.15910 0.83110 0.82485 0.75744 0.98348 1.04808 1.10526 0.10458 0.25991 0.38106 1.15970 0.83037 0.88098 0.72908 1.03744 0.97375 0.93563 0.14226 0.09946 0.26345 1.15909 0.83120 0.82452 0.71317 0.96694 1.03202 1.14142 0.19352 0.18598 0.38866 1.15907 0.83138 0.82141 0.72241 0.94942 1.05068 1.15672 0.16880 0.31068 0.46614 1.17429 0.81428 0.72273 0.62998 0.85803 0.90711 0.89097 0.10190 0.16735 0.13305 1.17429 0.81427 0.72129 0.63520 0.90135 0.87900 0.87756 0.18292 0.11138 0.11989 1.17424 0.81420 0.72215 0.64505 0.87889 0.89090 0.91386 0.09928 0.16552 0.20423 1.17423 0.81421 0.72236 0.64945 0.84703 0.89786 0.93860 0.09253 0.12139 0.23704 1.17441 0.81392 0.75855 0.34870 0.80959 0.91296 0.83065 -0.13185 0.01276 0.14844 1.17433 0.81391 0.74584 0.47253 0.90908 0.87278 0.81959 0.01686 -0.01805 0.16242 1.17451 0.81399 0.78482 0.30493 0.85984 0.85446 0.78300 0.18060 0.12091 0.17887 1.17435 0.81439 0.77940 0.16427 0.82803 0.88401 0.84157 0.03460 0.14097 0.16988 1.17450 0.81446 0.79387 0.11718 0.85964 0.83309 0.79534 0.04599 0.12644 0.14013 0.51294 0.27352 0.51469 0.27359 0.51321 0.28096 0.51457 0.27292 0.51087 0.25665 0.50958 0.25018 0.50821 0.23769 0.50956 0.25891 0.46075 0.15865 0.48376 0.17100 0.49036 0.18428 0.48456 0.15887 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.244489 -0.329663 -0.454855 -0.052130 -0.436530 -0.636696 -0.399701 -0.417152 -0.508303 -0.494698 0.321866 0.030703 -0.055943 0.168531 0.299344 0.213541 0.211720 0.205831 0.212509 0.232490 0.240239 0.254106 0.231524 0.380595 0.345241 0.325355 0.356567 0.00000 -1.41246728e+00 -1.99092740e+00 9.95455019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5901 -5.0604 2.5302 6.7007 -49.0877 -104.3006 -94.5902 -1.4557 4.5497 9.9132 33.5718 -21.6411 -11.9307 -1.4557 4.5497 9.9132 -206.8045 16.9796 47.0876 -18.3722 -13.9166 8.5256 -12.3366 3.2461 37.7263 4.1035 -2439.0969 -1188.1243 -431.7838 -51.2767 63.6437 -290.4919 323.6045 58.9231 266.9314 -688.2022 -657.3076 -295.6292 55.0048 32.9809 -100.4193 0 -718.7725624 3.502E-9 2.188E-5 24.9598208,-16.0896326,-8.8701882,-1.0822459,3.3825892,7.3702416 C01 [X(C9H12N4O2)] -1.4124673 -1.9909274 0.995455 @ 0.000004450 0.000059060 -0.000035845 -0.000014507 0.000024525 -0.000007101 0.000029928 -0.000011242 0.000008229 -0.000007458 0.000008465 -0.000003783 0.000033528 0.000026736 0.000011426 -0.000012069 -0.000001111 0.000024198 -0.000004103 0.000000507 0.000011507 0.000006605 -0.000001076 -0.000010860 0.000010974 -0.000002514 0.000009212 0.000004756 0.000015953 0.000001851 -0.000042229 -0.000021878 -0.000002125 -0.000005805 0.000036371 -0.000027869 0.000031111 -0.000105046 0.000057203 -0.000035735 0.000020899 -0.000018002 0.000008866 -0.000064467 -0.000034906 -0.000001260 0.000000191 -0.000004561 -0.000001488 0.000002201 -0.000003369 -0.000002664 0.000001708 0.000002656 -0.000003446 0.000001287 -0.000000298 0.000000246 0.000001732 -0.000000714 0.000001773 0.000003459 -0.000005360 -0.000005418 -0.000002651 -0.000000362 0.000001363 -0.000006606 0.000003827 0.000005354 0.000007661 0.000019547 -0.000015425 -0.000000948 0.000006701 0.000010715 -0.000004352 -0.000002167 0.000001942 0.000011138 0.000000966 196.12189999999993 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000181923 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28628.inp" -scrdir="/scratch/" chk=000181923-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 000181923 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 (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| 0.000281 0.000052 0.018591 0.006421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.689039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.9520287641 174 408 174 55 55 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 27 27 27 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 0 196.12189999999993 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427585 0.000000 4.084768 2.665594 0.000000 2.349639 4.234019 2.402112 0.000000 4.680461 2.350243 2.392472 2.330946 0.000000 7.014143 2.326638 4.258045 4.667773 2.350735 0.000000 5.147478 5.987707 3.803550 5.193103 6.166847 7.976948 0.000000 4.387454 6.740799 4.260273 5.019409 6.461269 8.506430 1.546418 0.000000 4.974215 4.483557 2.483047 4.347045 4.872716 6.530779 1.546709 2.543827 0.000000 2.884293 6.465719 3.809493 3.865187 5.678298 7.907363 2.546393 1.545015 3.034234 0.000000 3.648958 3.975927 1.403159 2.836074 3.681236 5.659397 2.529850 2.866374 1.515852 2.531314 0.000000 2.414246 5.063461 2.401502 2.489221 4.164169 6.399275 2.895186 2.545445 2.563178 1.514914 1.381779 0.000000 1.268725 5.210385 2.816136 1.431573 3.654448 6.004403 4.372657 3.905706 3.918141 2.572685 2.488771 1.487154 0.000000 3.527129 2.928645 1.379004 1.321837 1.415961 3.704076 4.916032 5.092012 3.758955 4.262405 2.399351 2.748491 2.370125 0.000000 5.989562 1.277726 2.888143 3.659358 1.400165 1.381772 6.596989 7.140409 5.154928 6.598267 4.291275 5.104318 4.878662 2.512571 0.000000 5.203873 6.245104 4.092391 5.331074 6.349572 8.165816 1.107696 2.178838 2.181908 2.768922 2.900553 3.138303 4.499830 5.114502 6.809230 0.000000 6.209308 6.569418 4.641584 6.224482 7.033196 8.689590 1.105808 2.197283 2.180473 3.511660 3.470821 3.955680 5.441574 5.850693 7.319560 1.781314 0.000000 4.710329 6.764465 4.401761 5.218542 6.551482 8.528574 2.178136 1.108575 2.766775 2.183995 3.120141 2.924103 4.200351 5.236874 7.182806 3.091284 2.544060 0.000000 5.012231 7.807050 5.327995 5.959357 7.512640 9.581350 2.189777 1.105967 3.505546 2.184433 3.925919 3.484549 4.740023 6.127618 8.214916 2.540818 2.506949 1.779750 0.000000 5.701630 4.111312 2.656712 4.789530 4.904395 6.281652 2.195427 3.500993 1.108306 3.951877 2.158642 3.359153 4.582271 3.995157 4.947901 2.449721 2.593487 3.823995 4.352647 0.000000 5.521875 4.539431 2.864700 4.804907 5.137891 6.634175 2.187803 2.917451 1.109754 3.618644 2.150224 3.180479 4.464310 4.137200 5.294038 3.087225 2.437371 2.705386 3.875545 1.775496 0.000000 2.621132 7.117375 4.474277 4.080249 6.094020 8.379551 3.508237 2.204772 3.951883 1.105754 3.324489 2.139304 2.705731 4.705712 7.125579 3.828318 4.367501 2.465519 2.613809 4.941317 4.347364 0.000000 3.014708 6.986672 4.366791 4.239706 6.123972 8.362668 2.936069 2.193459 3.635163 1.109340 3.159462 2.145668 2.928711 4.732987 7.079614 2.728180 3.897387 3.091921 2.445144 4.363884 4.414573 1.756694 0.000000 5.118168 1.842573 1.038462 3.294108 2.526731 3.832996 4.191172 4.903027 2.707294 4.686250 2.163214 3.367071 3.850268 2.066360 2.468624 4.499919 4.857381 4.985642 5.965743 2.536677 2.913035 5.405449 5.242660 0.000000 4.641717 3.272405 3.262745 2.397565 1.023453 2.563795 6.939507 7.085646 5.734693 6.135096 4.426930 4.653301 3.827540 2.029761 2.128436 7.084624 7.861346 7.184670 8.106018 5.836165 6.025571 6.423380 6.523620 3.529886 0.000000 7.011754 3.258409 4.816523 4.724027 2.583286 1.017728 8.603084 9.006628 7.209792 8.261093 6.186736 6.747305 6.133462 3.998889 2.124609 8.765725 9.385416 9.039222 10.070670 7.044527 7.353476 8.642120 8.680587 4.567933 2.374426 0.000000 7.948716 2.525824 4.888608 5.599323 3.268392 1.017428 8.467008 9.117800 6.979437 8.644133 6.284311 7.155660 6.891156 4.543788 2.053699 8.668411 9.089535 9.116063 10.195038 6.616104 7.015200 9.170756 9.115598 4.283471 3.575819 1.755072 0.000000 C9H12N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:8,7,10,9,12,11,13,15,14,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,12.2,14.1,15.1/rA:27O1O1NN2NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s10s11;s1s4s12;s3s4s5;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1206575 0.3666323 0.2795910 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= 6555 NPrTT= 33762 LenC2= 5977 LenP2D= 20292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.369007630140 -717.574132081110 0.794875549030 -718.305555809781 -0.731423728671 -718.477401920126 -0.171846110346 -718.723465385463 -0.246063465336 -718.766232732782 -0.042767347319 -718.770956958158 -0.004724225377 -718.772381497059 -0.001424538900 -718.772601323157 -0.000219826098 -718.772632931614 -0.000031608457 -718.772634434782 -0.000001503168 -718.772521884705 0.000112550077 -718.772521741875 0.000000142830 -718.772521995682 -0.000000253806 -718.772522225345 -0.000000229664 -718.772522250761 -0.000000025416 -718.772522252737 -0.000000001976 -718.772522252818 -0.000000000081 -718.772522252853 -0.000000000035 -718.772522252848 0.000000000005 -718.772522253 20 7.154569279573e+02 -3.647903219884e+03 1.228721740910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.21D+02 9.85D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.52D+02 2.39D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 6.73D-01 8.96D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 4.34D-04 2.39D-03. 56 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 9.13D-08 2.82D-05. 10 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 8.31D-12 5.06D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.57D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.987 -10.599 143.970 0.443 -0.742 70.435 290.042 -56.766 334.335 2.712 -4.582 114.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1307.800S 2017-09-19T00:25:13.000+02:00 -18.76657 -18.70947 -14.06746 -14.05520 -14.05321 -13.98881 -10.06994 -10.03022 -9.97860 -9.96387 -9.91841 -9.91066 -9.90314 -9.89523 -9.89205 -0.99862 -0.94320 -0.91010 -0.88331 -0.85219 -0.81581 -0.76315 -0.69541 -0.68473 -0.63616 -0.59357 -0.57897 -0.56994 -0.54090 -0.52667 -0.50164 -0.49726 -0.47732 -0.45986 -0.43646 -0.41964 -0.39815 -0.39252 -0.38790 -0.38650 -0.36371 -0.35533 -0.34333 -0.32824 -0.32073 -0.29601 -0.28951 -0.28761 -0.28555 -0.26099 -0.25366 -0.22921 -0.22242 -0.19375 -0.17807 -0.05856 -0.04818 -0.00486 0.01765 0.06397 0.07294 0.07920 0.08670 0.09112 0.10329 0.11578 0.12573 0.12831 0.13959 0.14801 0.15705 0.15920 0.17368 0.18374 0.19066 0.19167 0.21077 0.21854 0.22079 0.22746 0.23680 0.24240 0.24847 0.26719 0.27156 0.27923 0.28369 0.28696 0.29321 0.30728 0.31495 0.32335 0.33134 0.34202 0.34991 0.35764 0.37031 0.37548 0.40177 0.40840 0.40883 0.41823 0.42329 0.43725 0.44962 0.45624 0.46734 0.48471 0.49258 0.49967 0.51057 0.54100 0.55010 0.55358 0.56591 0.58699 0.61540 0.61765 0.63737 0.66274 0.67530 0.69674 0.72405 0.75956 0.76869 0.77568 0.78886 0.82605 0.82771 0.85340 0.87832 0.88839 0.89746 0.90382 0.91502 0.94955 0.96009 0.97438 0.98904 1.00791 1.04949 1.07930 1.08836 1.10213 1.11815 1.12282 1.14228 1.17182 1.18778 1.23105 1.27071 1.31461 1.32915 1.39985 1.42539 1.43349 1.49473 1.63566 1.73417 22.32046 22.39102 22.43435 22.54618 22.58102 22.60902 22.66115 22.67888 22.74935 31.41284 31.43300 31.50305 31.54741 41.50777 41.59513 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.244485 -0.329655 -0.454976 -0.052141 -0.436410 -0.636721 -0.399590 -0.417334 -0.508428 -0.494766 0.322117 0.030621 -0.055843 0.168493 0.299274 0.213516 0.211727 0.205870 0.212538 0.232500 0.240252 0.254125 0.231547 0.380608 0.345225 0.325368 0.356567 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 O O N N N N C C C C C C C C C -0.244485 -0.329655 -0.074368 -0.052141 -0.091185 0.045214 0.025653 0.001074 -0.035675 -0.009093 0.322117 0.030621 -0.055843 0.168493 0.299274 0.00000 1.89156442e+00 -1.83507757e+00 5.86244096e-02 1.84986569e+02 -1.05985729e+01 1.43970090e+02 4.43268405e-01 -7.42410156e-01 7.04345961e+01 -14.4626 -9.0618 -5.0117 -0.0005 0.0001 0.0003 53.0323 80.0767 98.2950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0138 80.0733 98.2815 102.0507 125.4266 190.4933 210.2864 264.7353 283.3488 309.8035 323.1321 333.5332 381.7983 435.1206 456.5944 507.4900 516.4336 533.4977 560.7941 597.5361 607.6943 641.0810 697.1852 702.2256 716.0945 753.3340 770.6656 824.0038 851.7418 867.4089 900.7381 911.2391 927.5380 970.6917 983.4344 1053.3751 1081.0868 1086.1761 1098.1899 1134.0608 1141.2977 1164.9092 1205.1929 1235.2781 1241.8345 1270.2407 1303.1490 1314.3419 1335.0641 1341.7325 1353.4712 1391.8634 1450.4774 1457.9395 1467.6580 1471.0508 1475.1850 1508.2780 1558.3630 1601.2202 1608.4574 1649.0329 1653.7753 2964.1452 2974.3728 2981.9978 2988.1223 3016.7799 3037.5483 3047.1312 3056.1919 3267.7786 3529.2058 3546.2842 3696.0595 3.7330 7.4238 2.7759 4.0414 5.2744 3.6835 5.3744 5.6476 2.1189 9.2854 4.4275 2.3289 1.1872 4.2164 3.0209 4.7875 4.1963 1.1596 5.4688 4.4550 3.2132 1.5062 4.9266 4.8407 4.8832 4.9920 3.9672 1.6614 2.8000 1.1197 1.5293 2.9246 3.3347 4.2775 2.3134 1.9100 2.3920 2.7068 1.8421 1.1972 3.0289 1.5277 2.8188 1.4802 1.3920 1.3814 2.1521 1.8977 1.4251 1.4466 1.6538 3.8216 1.1493 1.0953 4.1887 1.1197 1.0996 3.6709 5.9389 1.4981 4.2955 6.3503 2.4562 1.0606 1.0676 1.0630 1.0641 1.0960 1.0924 1.0989 1.1040 1.0827 1.0751 1.0480 1.1047 0.0062 0.0280 0.0158 0.0248 0.0489 0.0788 0.1400 0.2332 0.1002 0.5251 0.2724 0.1526 0.1020 0.4703 0.3711 0.7265 0.6594 0.1945 1.0133 0.9372 0.6991 0.3647 1.4109 1.4064 1.4754 1.6692 1.3883 0.6647 1.1968 0.4963 0.7310 1.4308 1.6903 2.3746 1.3182 1.2487 1.6472 1.8815 1.3090 0.9072 2.3245 1.2215 2.4123 1.3308 1.2647 1.3132 2.1533 1.9315 1.4966 1.5344 1.7850 4.3620 1.4247 1.3717 5.3159 1.4276 1.4099 4.9202 8.4975 2.2631 6.5477 10.1742 3.9579 5.4902 5.5648 5.5692 5.5982 5.8770 5.9386 6.0115 6.0754 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