Gaussian 09 GINC-KIMIK2025 CBGUSER 000116345 EM64L-G09RevD.01 21-Aug-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 146.14929999999998 0 1 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19776.inp" -scrdir="/scratch/" chk=000116345.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 000116345 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 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 12 10 23 24 10 25 7 8 11 9 13 14 15 16 17 18 19 20 21 22 1.8163 1.7609 1.4428 1.4616 1.0197 1.3666 1.0142 1.0142 1.2948 1.0252 1.5232 1.5236 1.0978 1.5236 1.0951 1.0971 1.0965 1.0961 1.0945 1.0958 1.0955 1.0959 1.0953 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 10 10 23 10 2 2 2 7 7 8 2 2 2 9 9 13 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 6 6 21 1 1 3 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 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 6 12 12 23 24 24 25 7 8 11 8 11 11 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 3 4 4 101.5972 111.4638 110.4554 109.68 121.2935 121.2998 117.4067 109.1006 110.3394 110.5494 109.5536 111.2432 108.4438 106.6081 109.8527 111.383 109.7793 107.5106 109.7494 108.5212 110.2495 111.9754 112.6276 107.028 105.9467 108.6884 110.9994 110.8253 111.5053 107.5659 107.9538 107.829 110.3448 109.1585 108.5178 110.1069 110.628 108.0278 114.2801 120.6291 125.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 6 6 6 12 12 12 5 5 5 12 12 12 23 23 24 24 25 25 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 13 13 13 14 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 21 22 3 4 7 8 11 7 8 11 9 13 14 9 13 14 1 4 1 4 1 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22 178.4378 -60.4332 57.0753 -119.8833 60.0019 -60.4367 176.0838 58.8856 61.7629 -61.7166 -178.9148 -178.7542 62.2387 -57.9821 58.6002 -60.4068 179.3723 179.9131 0.0338 0.0149 -179.8645 0.7422 -179.3857 -169.0236 -49.9817 72.875 -45.9477 73.0942 -164.0491 70.9831 -169.975 -47.1184 -57.9225 -177.3864 62.4838 179.122 59.6581 -60.4717 61.077 -58.3869 -178.5167 -179.98 59.4575 -59.8796 -58.6216 -179.1841 61.4788 59.2298 -61.3327 179.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4070 LenP2D= 13441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.30D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00345 0.00426 0.00451 0.00536 0.00855 0.01130 0.01810 0.02029 0.02235 0.02864 0.03990 0.04577 0.04790 0.04967 0.05151 0.05500 0.05575 0.05604 0.05633 0.05668 0.05713 0.06214 0.08902 0.10465 0.12193 0.12316 0.12709 0.13957 0.15071 0.15875 0.15967 0.16002 0.16002 0.16035 0.16062 0.16123 0.17526 0.17759 0.18647 0.21698 0.22097 0.23362 0.25114 0.25274 0.27201 0.29405 0.30140 0.30346 0.32353 0.33960 0.34024 0.34095 0.34132 0.34135 0.34178 0.34186 0.34213 0.34236 0.34310 0.34893 0.37540 0.41442 0.43469 0.44446 0.45317 0.45388 0.51293 0.68677 RFO step: Lambda=-2.52556452D-08. 1 2 3 0.00174815 0.00000165 0.00000000 0.00000092 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.57797 3.57585 2.81167 2.79137 1.94720 2.61490 1.92437 1.92016 2.45882 1.94895 2.93711 2.91420 2.09651 2.90974 2.10801 2.09160 2.09038 2.09278 2.08899 2.08518 2.08764 2.09406 2.08287 2.08760 1.72541 2.04285 1.94234 1.95633 2.05349 2.12278 2.09794 2.03485 1.99093 1.89556 1.85479 1.94063 1.88766 1.89000 1.89910 1.99713 1.88282 1.90819 1.90915 1.86585 1.93609 1.92907 1.94392 1.88378 1.88127 1.88760 1.92633 1.93655 1.93246 1.90057 1.88777 1.87870 1.90866 1.90878 1.87794 1.91320 1.93972 1.91505 1.91719 2.24268 2.12325 2.97066 -1.21733 0.86186 -2.86701 0.28674 -1.08848 3.01967 0.98970 1.19264 -0.98239 -3.01236 -2.78938 1.35400 -0.71983 1.21920 -0.92061 -2.99443 -3.05522 0.07520 0.22977 -2.92301 0.08821 -3.03995 3.07880 -1.11552 0.98328 -1.05361 1.03525 3.13405 1.01935 3.10821 -1.07617 -0.98075 -3.08918 1.10898 3.09797 0.98953 -1.09549 1.02642 -1.08202 3.11615 -3.13448 1.05622 -1.06372 -0.94193 -3.03441 1.12884 1.09578 -0.99671 -3.11664 -0.00003 0.00007 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00041 -0.00013 0.00011 0.00001 -0.00013 0.00000 0.00003 -0.00009 -0.00007 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00007 0.00005 0.00000 0.00023 0.00007 -0.00028 0.00018 0.00008 0.00008 0.00006 -0.00007 -0.00006 -0.00010 -0.00007 -0.00005 0.00004 0.00008 0.00002 -0.00002 0.00004 0.00008 0.00002 -0.00006 -0.00008 0.00000 0.00003 -0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00008 0.00000 0.00014 -0.00004 -0.00009 -0.00009 -0.00003 -0.00014 0.00016 0.00096 0.00095 0.00094 -0.00052 -0.00055 -0.00004 -0.00007 -0.00003 0.00008 0.00005 0.00009 0.00136 0.00134 0.00137 0.00122 0.00119 0.00122 -0.00058 -0.00056 -0.00076 -0.00073 -0.00023 -0.00026 -0.00049 -0.00049 -0.00043 -0.00038 -0.00038 -0.00032 -0.00057 -0.00057 -0.00051 -0.00007 -0.00001 -0.00004 -0.00018 -0.00012 -0.00015 -0.00002 0.00004 0.00002 0.00049 0.00047 0.00067 0.00044 0.00042 0.00062 0.00047 0.00045 0.00064 -0.00005 0.00011 0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00010 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00004 -0.00004 -0.00002 -0.00005 0.00007 -0.00002 0.00038 0.00037 0.00041 -0.00007 -0.00007 -0.00010 -0.00007 -0.00010 -0.00004 -0.00001 -0.00004 0.00043 0.00043 0.00044 0.00035 0.00036 0.00036 -0.00007 -0.00007 -0.00048 -0.00048 -0.00025 -0.00025 0.00007 0.00009 0.00004 0.00002 0.00004 -0.00002 0.00008 0.00010 0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00007 0.00001 -0.00003 -0.00009 -0.00001 0.00002 -0.00004 0.00004 -0.00019 0.00052 -0.00014 0.00007 -0.00001 -0.00012 0.00001 0.00001 -0.00008 -0.00005 0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00008 0.00009 0.00000 0.00019 0.00007 -0.00018 0.00021 0.00006 0.00004 0.00006 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 0.00002 0.00010 0.00003 0.00000 0.00004 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00007 0.00008 0.00019 -0.00008 -0.00013 -0.00011 -0.00008 -0.00006 0.00014 0.00134 0.00132 0.00135 -0.00058 -0.00061 -0.00014 -0.00014 -0.00013 0.00003 0.00003 0.00005 0.00179 0.00177 0.00180 0.00157 0.00155 0.00158 -0.00065 -0.00062 -0.00124 -0.00121 -0.00048 -0.00051 -0.00042 -0.00039 -0.00039 -0.00036 -0.00034 -0.00034 -0.00049 -0.00047 -0.00046 -0.00010 -0.00006 -0.00007 -0.00016 -0.00013 -0.00014 -0.00004 0.00000 -0.00001 0.00049 0.00040 0.00068 0.00041 0.00033 0.00060 0.00049 0.00040 0.00068 3.57778 3.57637 2.81154 2.79145 1.94719 2.61478 1.92438 1.92017 2.45874 1.94890 2.93715 2.91423 2.09653 2.90978 2.10799 2.09158 2.09040 2.09279 2.08901 2.08520 2.08765 2.09406 2.08289 2.08761 1.72540 2.04294 1.94243 1.95633 2.05368 2.12284 2.09776 2.03506 1.99098 1.89560 1.85484 1.94057 1.88761 1.88995 1.89903 1.99705 1.88284 1.90829 1.90919 1.86585 1.93613 1.92914 1.94389 1.88374 1.88124 1.88758 1.92636 1.93651 1.93249 1.90055 1.88776 1.87872 1.90873 1.90886 1.87812 1.91312 1.93958 1.91495 1.91711 2.24262 2.12339 2.97199 -1.21601 0.86321 -2.86759 0.28613 -1.08863 3.01953 0.98957 1.19267 -0.98236 -3.01231 -2.78758 1.35577 -0.71802 1.22077 -0.91906 -2.99285 -3.05587 0.07457 0.22853 -2.92422 0.08773 -3.04046 3.07839 -1.11591 0.98289 -1.05397 1.03492 3.13372 1.01886 3.10775 -1.07664 -0.98084 -3.08924 1.10891 3.09781 0.98941 -1.09562 1.02638 -1.08202 3.11613 -3.13400 1.05662 -1.06304 -0.94152 -3.03409 1.12944 1.09626 -0.99630 -3.11596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.005105 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.412548e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 12 10 23 24 10 25 7 8 11 9 13 14 15 16 17 18 19 20 21 22 1.8934 1.8923 1.4879 1.4771 1.0304 1.3837 1.0183 1.0161 1.3012 1.0313 1.5543 1.5421 1.1094 1.5398 1.1155 1.1068 1.1062 1.1075 1.1054 1.1034 1.1047 1.1081 1.1022 1.1047 -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 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 9 5 5 6 10 10 23 10 2 2 2 7 7 8 2 2 2 9 9 13 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 6 6 21 1 1 3 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 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 6 12 12 23 24 24 25 7 8 11 8 11 11 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 3 4 4 98.8589 117.0469 111.2877 112.0893 117.6561 121.6261 120.2032 116.5881 114.0718 108.6075 106.2715 111.1898 108.1549 108.289 108.8105 114.4269 107.8778 109.3314 109.3864 106.905 110.9299 110.5278 111.3782 107.9324 107.7887 108.1515 110.3708 110.956 110.7219 108.8948 108.1612 107.6416 109.3581 109.365 107.5978 109.6184 111.1376 109.7244 109.8471 128.4961 121.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 6 6 6 12 12 12 5 5 5 12 12 12 23 23 24 24 25 25 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 13 13 13 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 21 22 3 4 7 8 11 7 8 11 9 13 14 9 13 14 1 4 1 4 1 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 170.2062 -69.7477 49.3811 -164.2675 16.4293 -62.3656 173.0145 56.7058 68.3331 -56.2869 -172.5956 -159.8196 77.5785 -41.243 69.8549 -52.7471 -171.5685 -175.051 4.3084 13.1646 -167.476 5.0541 -174.176 176.4024 -63.9144 56.338 -60.3675 59.3157 179.568 58.4042 178.0874 -61.6603 -56.1926 -176.9971 63.54 177.5006 56.696 -62.7668 58.8094 -61.9952 178.542 -179.5926 60.5168 -60.9464 -53.9686 -173.8592 64.6776 62.7834 -57.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.14929999999998 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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0.24318 -0.68249 0.02197 -0.06767 -0.12604 -0.16834 -0.01905 0.80529 -0.14803 0.08606 -0.00423 -0.05789 -0.14180 0.00998 0.00500 0.02340 0.01012 0.02542 -0.00774 -0.04974 -0.01908 0.01431 -0.03009 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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0.83095 0.83760 0.75336 0.91345 1.19414 0.95725 0.06970 0.43297 0.09987 1.15907 0.83140 0.82429 0.68965 1.04705 0.99153 1.11937 0.27346 0.19235 0.41844 1.15974 0.83050 0.88368 0.74647 1.02836 0.95674 0.95467 0.26068 0.16160 0.26241 1.17431 0.81419 0.73595 0.50040 0.81851 0.86922 0.92797 0.00040 0.03525 0.19188 1.17426 0.81424 0.73077 0.61085 0.82587 0.90734 0.92733 -0.00108 0.14410 0.18610 1.17422 0.81430 0.72727 0.66967 0.92530 0.89155 0.91150 0.24773 0.14259 0.21632 1.17422 0.81426 0.72701 0.68085 0.89778 0.91477 0.91241 0.18309 0.20734 0.20421 1.17426 0.81410 0.71908 0.78271 0.83790 0.91488 0.92640 0.08653 0.22242 0.24342 1.17444 0.81426 0.77758 0.38890 0.85417 0.89859 0.81542 0.23253 0.09822 0.20902 0.52248 0.25706 0.51293 0.25320 0.52253 0.26893 0.51761 0.25447 0.51405 0.26461 0.51370 0.28166 0.51717 0.25002 0.51265 0.24640 0.51449 0.27544 0.51452 0.28548 0.51266 0.20932 0.51394 0.23003 0.49011 0.18013 0.49119 0.17743 0.51017 0.24718 -1.9073 2.7933 1.7027 3.7868 -69.4035 -73.6827 -68.2132 9.2939 6.1019 3.6005 1.0296 -3.2496 2.2200 9.2939 6.1019 3.6005 -20.5270 -9.2682 15.3170 -3.9593 52.1492 32.6800 -4.8728 -6.4549 3.1409 12.9720 -3545.5709 -398.9779 -193.4965 218.4946 217.3873 19.6632 22.0680 34.2254 10.0900 -722.5378 -615.2503 -97.1618 45.4748 16.7502 -2.8644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14929999999998 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138875 0.000000 2.696916 6.535902 0.000000 2.887696 5.416803 2.344659 0.000000 5.315906 1.487874 7.859884 6.847055 0.000000 2.808644 1.477131 5.368141 4.669619 2.528723 0.000000 5.823012 2.552637 8.388347 7.718496 1.554254 3.133111 0.000000 6.559867 2.460935 8.963786 7.643237 1.542130 3.835994 2.554722 0.000000 1.893379 2.453473 4.113775 3.137647 3.811773 1.539767 4.613433 4.854957 0.000000 1.892260 5.316721 1.383745 1.301152 6.681620 4.268861 7.359939 7.700919 2.875593 0.000000 5.301326 2.090361 7.920283 6.977615 1.109427 2.725739 2.172808 2.163973 3.972131 6.758371 0.000000 4.493946 1.030414 6.660295 5.456207 2.094930 2.094854 2.856423 2.653611 2.766269 5.455594 2.967339 0.000000 2.919144 2.188396 5.387781 5.073789 3.007788 1.115511 3.053251 4.383490 2.180005 4.481693 3.355716 2.485769 0.000000 3.000020 2.100187 5.680445 5.147598 2.642704 1.106825 3.252832 4.054406 2.174248 4.646970 2.380182 2.978315 1.785352 0.000000 6.782168 3.499882 9.396894 8.740041 2.206283 4.117369 1.106181 2.819586 5.615352 8.374192 2.510970 3.856871 4.077575 4.043213 0.000000 6.177744 2.860398 8.590031 7.884728 2.202118 3.556308 1.107454 2.805559 4.907029 7.579716 3.099785 2.754363 3.305224 3.965209 1.790100 0.000000 5.242353 2.815921 7.822910 7.446937 2.211406 2.832066 1.105445 3.522867 4.355089 6.914700 2.538510 3.226287 2.487905 2.826607 1.786842 1.791991 0.000000 6.572417 2.683271 8.862729 7.331778 2.186409 4.055335 3.515060 1.103431 4.795526 7.538440 2.494758 2.942477 4.817220 4.235527 3.819041 3.827951 4.370015 0.000000 7.450940 3.431602 9.936701 8.684715 2.194815 4.692298 2.787076 1.104731 5.829601 8.694298 2.525153 3.691042 5.168010 4.742940 2.598548 3.121612 3.812420 1.796522 0.000000 6.859373 2.750157 9.126038 7.763240 2.194407 4.177842 2.833685 1.108127 5.103341 7.877648 3.094493 2.505952 4.569894 4.641765 3.212835 2.632220 3.842244 1.791017 1.786164 0.000000 2.486707 2.701409 4.454210 3.074092 3.971098 2.173795 5.061347 4.823410 1.102207 3.120078 3.956509 3.151103 3.090858 2.485243 5.974190 5.461293 4.941792 4.523471 5.787745 5.196295 0.000000 2.463741 2.728897 4.120505 2.925192 4.201523 2.195009 4.935996 5.051774 1.104712 2.895745 4.606861 2.615951 2.562426 3.101318 6.001594 4.988351 4.782373 5.008240 6.100497 5.064941 1.804753 0.000000 3.663969 7.350395 1.018333 2.548650 8.718369 6.264653 9.305646 9.746268 4.923649 2.063946 8.797131 7.418651 6.326041 6.610865 10.328228 9.471479 8.782416 9.582306 10.747337 9.872533 5.158885 4.820097 0.000000 2.732412 6.734793 1.016106 3.256237 7.974636 5.446341 8.331839 9.190734 4.403903 2.102807 8.022131 6.889625 5.291004 5.696635 9.315912 8.542210 7.655082 9.197617 10.118065 9.365067 4.904142 4.492710 1.763678 0.000000 2.994990 4.702731 3.254870 1.031340 6.119819 4.160146 7.126777 6.800603 2.638456 1.989443 6.249663 4.763337 4.744009 4.653978 8.121727 7.316449 6.974549 6.411479 7.844454 6.944269 2.330591 2.449604 3.564593 4.083600 0.000000 3.2946874 0.3392512 0.3151363 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 21575 LenC2= 4032 LenP2D= 13196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.42D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -798.987538174822 -798.933824847424 0.053713327398 -799.196840414738 -0.263015567314 -799.106605235811 0.090235178927 -799.270772210900 -0.164166975090 -799.291278668468 -0.020506457568 -799.291659843168 -0.000381174700 -799.291732338548 -0.000072495380 -799.291733694946 -0.000001356397 -799.291742126971 -0.000008432025 -799.291742192817 -0.000000065846 -799.291742163064 0.000000029753 -799.291742203408 -0.000000040344 -799.291742207886 -0.000000004478 -799.291742207966 -0.000000000080 -799.291742207969 -0.000000000003 -799.291742208 16 7.970148401798e+02 -3.117275928152e+03 9.023110032668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50406865e-01 1.09896265e+00 6.69892568e-01 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 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020646926 0.055331862 -0.033755373 0.018778777 -0.016788320 -0.007681789 0.009790056 0.011073582 0.008000034 0.016964801 -0.015409010 0.010239026 -0.019063759 0.001211941 0.000607729 0.013029920 -0.002672927 0.003855594 -0.016260520 0.015009328 -0.004817446 -0.003869850 -0.004782637 0.000138930 -0.009671049 -0.019195050 0.009380355 0.013958451 -0.016004906 0.009684034 0.003586135 -0.001223179 -0.007113051 -0.000419343 -0.002698755 0.010653009 0.001637358 0.013602542 -0.001786677 -0.002011263 -0.000407170 -0.005550239 -0.006683458 0.002990883 -0.000394902 0.002232193 -0.000252945 0.007051258 0.004596696 0.004087044 -0.001936145 0.002515944 -0.005094610 -0.001037284 -0.005662342 0.002424166 -0.001323738 -0.000146015 0.000511429 0.007760026 -0.002320731 -0.005514966 -0.000591479 -0.000575890 -0.000289817 0.006569810 0.003782509 -0.005928413 -0.001805966 -0.003416736 0.000991746 -0.000331440 -0.000124956 -0.010971817 -0.005814275 0.055331862 0.011213592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.316537363240 -799.316557253096 -0.000019889856 -799.316556281934 0.000000971161 -799.316557536107 -0.000001254173 -799.316557562636 -0.000000026529 -799.316557570906 -0.000000008270 -799.316557571125 -0.000000000219 -799.316557571123 0.000000000002 -799.316557571127 -0.000000000003 -799.316557571 9 7.961682714768e+02 -3.081588321923e+03 8.851052196473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 O O O O O O O O O O O O O O O O O O O O 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 -88.082666 -14.013490 -13.982706 -13.968117 -9.994129 -9.931859 -9.930539 -9.928335 -9.884274 -9.883854 -7.683860 -5.706927 -5.702426 -5.693195 -0.867132 -0.827174 -0.780256 -0.725319 -0.685713 -0.626455 -0.616347 -0.558242 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10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74106 1.22734 0.97784 1.00838 1.07674 0.84513 1.78886 1.79897 1.80724 0.21230 0.21122 0.21007 0.57716 0.70095 0.80509 0.35937 0.66520 0.87159 1.15935 0.83103 0.83207 0.75499 0.90866 1.15952 0.97665 0.10998 0.41484 0.14677 1.15908 0.83140 0.82135 0.71380 0.96505 0.98305 1.20249 0.19255 0.19036 0.53157 1.15971 0.83056 0.88064 0.73792 1.04133 0.93574 0.96969 0.24105 0.14333 0.36612 1.17442 0.81422 0.73528 0.52757 0.79184 0.86606 0.90933 0.02486 0.03361 0.18765 1.17432 0.81427 0.72917 0.63160 0.81382 0.88007 0.93634 0.01431 0.14417 0.20348 1.17428 0.81434 0.72661 0.68086 0.91111 0.88165 0.90809 0.21473 0.15617 0.21450 1.17426 0.81430 0.72598 0.69107 0.90025 0.89582 0.90854 0.19316 0.18347 0.21036 1.17438 0.81412 0.72149 0.78027 0.81116 0.87969 0.93709 0.08956 0.19367 0.26264 1.17465 0.81436 0.78086 0.39209 0.82942 0.87400 0.77753 0.15064 0.08243 0.21956 0.51790 0.27312 0.50562 0.25209 0.51240 0.28073 0.51382 0.26400 0.50955 0.27606 0.50939 0.28901 0.51276 0.25887 0.50943 0.25184 0.51019 0.28135 0.50975 0.29286 0.50920 0.21615 0.50875 0.22997 0.48690 0.18216 0.49103 0.18325 0.50089 0.24027 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 S N N N C C C C C C H H H H H H H H H H H H H H H 0.115488 -0.293865 -0.590693 -0.306075 -0.064839 -0.341553 -0.682344 -0.697206 -0.664055 -0.095546 0.208983 0.242292 0.206867 0.222180 0.214397 0.201596 0.228368 0.238734 0.208456 0.197382 0.274647 0.261279 0.330945 0.325719 0.258843 0.00000 -6.62716084e-01 7.18772655e-01 2.19922006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6845 1.8269 0.5590 2.5471 -62.5020 -72.3881 -71.7432 8.4625 -0.3062 1.2651 6.3758 -3.5103 -2.8654 8.4625 -0.3062 1.2651 29.0335 -24.4772 -0.3221 -3.5773 45.2393 0.0541 -22.6795 -10.2152 -3.9914 8.7789 -3449.0004 -441.3780 -156.3870 227.0794 49.3727 16.2853 37.5703 -18.3183 34.4762 -763.5247 -729.1460 -106.1982 37.2118 -9.8586 -4.2863 0 -799.3165576 3.974E-9 2.081E-5 4.7402353,-2.6098487,-2.1303866,6.2916867,-0.2276667,0.9405728 C01 [X(C6H15N3S1)] -0.6627161 0.7187727 0.219922 @ -0.000079633 0.000019996 -0.000012403 -0.000031904 -0.000015436 -0.000004230 -0.000051019 -0.000032073 0.000002158 -0.000016761 0.000007393 -0.000029665 0.000033020 -0.000002294 0.000006318 0.000011967 0.000016719 -0.000002633 -0.000007324 -0.000001481 0.000001064 -0.000004251 -0.000000312 0.000002353 0.000053979 0.000031353 -0.000031341 0.000094184 -0.000031471 0.000041934 -0.000002763 0.000001028 -0.000003827 0.000001807 0.000003673 0.000005766 -0.000000656 -0.000001078 0.000003142 -0.000006523 0.000002211 0.000002716 -0.000003236 0.000001930 0.000000668 -0.000000709 0.000002135 0.000004198 0.000001718 0.000004479 0.000001974 -0.000000870 -0.000003434 -0.000001251 -0.000000979 0.000002480 -0.000001359 0.000001119 -0.000001984 0.000001699 -0.000008528 -0.000009138 0.000006357 -0.000012035 -0.000007309 0.000005036 0.000008947 0.000012476 0.000005564 0.000012161 0.000002645 -0.000011146 0.000008290 -0.000002506 0.000006910 146.14929999999998 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000116345 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H15N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14929999999998 0 1 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20461.inp" -scrdir="/scratch/" chk=000116345-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 000116345 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 32 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000065 0.033349 0.013315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.545529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.9982717382 138 312 138 44 44 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 25 25 25 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 0 146.14929999999998 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138875 0.000000 2.696916 6.535901 0.000000 2.887696 5.416802 2.344659 0.000000 5.315906 1.487874 7.859883 6.847054 0.000000 2.808644 1.477131 5.368141 4.669620 2.528723 0.000000 5.823012 2.552638 8.388346 7.718496 1.554255 3.133111 0.000000 6.559867 2.460936 8.963786 7.643238 1.542130 3.835994 2.554722 0.000000 1.893379 2.453473 4.113775 3.137647 3.811772 1.539767 4.613433 4.854957 0.000000 1.892260 5.316721 1.383745 1.301152 6.681620 4.268861 7.359939 7.700919 2.875593 0.000000 5.301326 2.090362 7.920283 6.977615 1.109428 2.725739 2.172809 2.163973 3.972131 6.758371 0.000000 4.493946 1.030413 6.660294 5.456206 2.094929 2.094853 2.856423 2.653612 2.766268 5.455594 2.967339 0.000000 2.919145 2.188396 5.387781 5.073788 3.007787 1.115510 3.053251 4.383490 2.180005 4.481693 3.355716 2.485767 0.000000 3.000019 2.100188 5.680444 5.147598 2.642705 1.106826 3.252832 4.054407 2.174248 4.646969 2.380183 2.978315 1.785352 0.000000 6.782168 3.499882 9.396894 8.740041 2.206284 4.117369 1.106180 2.819586 5.615352 8.374192 2.510971 3.856870 4.077575 4.043214 0.000000 6.177744 2.860399 8.590031 7.884728 2.202118 3.556308 1.107454 2.805559 4.907029 7.579716 3.099786 2.754363 3.305224 3.965209 1.790100 0.000000 5.242353 2.815922 7.822910 7.446937 2.211406 2.832066 1.105444 3.522867 4.355089 6.914700 2.538511 3.226286 2.487905 2.826608 1.786842 1.791991 0.000000 6.572416 2.683270 8.862729 7.331777 2.186408 4.055335 3.515060 1.103432 4.795525 7.538439 2.494758 2.942477 4.817220 4.235527 3.819041 3.827951 4.370015 0.000000 7.450939 3.431602 9.936700 8.684714 2.194814 4.692298 2.787076 1.104730 5.829601 8.694297 2.525153 3.691041 5.168009 4.742940 2.598547 3.121611 3.812420 1.796522 0.000000 6.859373 2.750157 9.126039 7.763240 2.194407 4.177842 2.833686 1.108127 5.103341 7.877648 3.094493 2.505953 4.569895 4.641766 3.212835 2.632220 3.842244 1.791016 1.786164 0.000000 2.486706 2.701408 4.454209 3.074092 3.971098 2.173796 5.061348 4.823411 1.102207 3.120077 3.956508 3.151103 3.090858 2.485243 5.974190 5.461293 4.941792 4.523471 5.787745 5.196296 0.000000 2.463741 2.728897 4.120505 2.925191 4.201523 2.195009 4.935997 5.051775 1.104712 2.895745 4.606861 2.615950 2.562426 3.101318 6.001594 4.988351 4.782373 5.008240 6.100497 5.064941 1.804753 0.000000 3.663969 7.350394 1.018333 2.548650 8.718368 6.264652 9.305646 9.746268 4.923649 2.063945 8.797130 7.418650 6.326041 6.610864 10.328227 9.471478 8.782416 9.582306 10.747336 9.872533 5.158885 4.820097 0.000000 2.732412 6.734793 1.016105 3.256237 7.974636 5.446342 8.331840 9.190735 4.403904 2.102807 8.022131 6.889625 5.291004 5.696635 9.315913 8.542210 7.655083 9.197617 10.118065 9.365067 4.904141 4.492710 1.763676 0.000000 2.994990 4.702730 3.254870 1.031340 6.119818 4.160146 7.126776 6.800603 2.638456 1.989443 6.249663 4.763337 4.744008 4.653977 8.121727 7.316449 6.974549 6.411479 7.844453 6.944269 2.330590 2.449603 3.564593 4.083600 0.000000 C6H15N3S 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 0 146.14929999999998 AuxInfo=1/0/N:7,8,6,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,7.2/rA:25SNNN2CCCCCC3HHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s1s6;s1s3s4;s5;s2;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.2946871 0.3392512 0.3151363 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= 4465 NPrTT= 21575 LenC2= 4032 LenP2D= 13196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.42D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -799.015089982175 -798.821574280098 0.193515702077 -799.186475539306 -0.364901259209 -799.166684159731 0.019791379575 -799.280458967293 -0.113774807561 -799.314970605240 -0.034511637948 -799.316403143528 -0.001432538288 -799.316553979972 -0.000150836444 -799.316573988325 -0.000020008353 -799.316575273747 -0.000001285422 -799.316575234420 0.000000039327 -799.316575359553 -0.000000125133 -799.316575410142 -0.000000050589 -799.316575440933 -0.000000030791 -799.316575441416 -0.000000000484 -799.316575441440 -0.000000000023 -799.316575441443 -0.000000000003 -799.316575441 17 7.961681496726e+02 -3.081588159893e+03 8.851051630405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348568. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.30D-15 1.28D-09 XBig12= 1.66D+02 5.85D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 8.23D+01 2.40D+00. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 3.12D-01 8.32D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 1.55D-04 1.71D-03. 34 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 7.67D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 5.75D-13 1.56D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.28D-09 XBig12= 1.82D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.015 -0.246 104.906 -4.715 3.171 70.720 208.200 -1.174 210.290 -10.495 14.868 116.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.600S 2017-08-21T23:54:21.000+02:00 -88.08267 -14.01349 -13.98270 -13.96812 -9.99413 -9.93186 -9.93053 -9.92833 -9.88429 -9.88385 -7.68387 -5.70693 -5.70243 -5.69320 -0.86713 -0.82717 -0.78026 -0.72532 -0.68571 -0.62645 -0.61635 -0.55824 -0.53217 -0.52610 -0.48934 -0.43881 -0.42438 -0.42316 -0.40449 -0.39075 -0.36869 -0.36563 -0.34802 -0.34126 -0.33324 -0.32312 -0.30890 -0.30321 -0.29659 -0.29172 -0.20913 -0.20448 -0.19664 -0.17212 -0.01029 0.00377 0.01873 0.06408 0.06983 0.09366 0.10194 0.10758 0.11014 0.11988 0.13018 0.13740 0.14888 0.15270 0.16633 0.16895 0.18115 0.18375 0.19347 0.19979 0.21035 0.21571 0.22734 0.24539 0.26604 0.27422 0.28249 0.28872 0.29561 0.31455 0.32325 0.33278 0.34323 0.35032 0.36212 0.37847 0.39992 0.41016 0.43125 0.44405 0.45380 0.47377 0.47913 0.50154 0.52184 0.54050 0.55274 0.58414 0.59621 0.62802 0.65908 0.69556 0.70863 0.76192 0.76648 0.82134 0.84256 0.87145 0.89664 0.91413 0.93329 0.95149 0.97282 0.99302 1.00806 1.03478 1.04901 1.06090 1.08122 1.10005 1.10997 1.12003 1.13856 1.17529 1.24572 1.26494 1.27499 1.33264 1.40099 1.51918 5.13616 5.14668 5.25868 7.39178 22.38954 22.48711 22.54110 22.62442 22.63418 22.64661 31.43699 31.50425 31.52311 191.63625 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 S N N N C C C C C C H H H H H H H H H H H H H H H 0.115480 -0.293798 -0.590749 -0.306111 -0.064806 -0.341496 -0.682559 -0.697292 -0.664169 -0.095416 0.208964 0.242289 0.206870 0.222177 0.214439 0.201659 0.228418 0.238745 0.208482 0.197396 0.274665 0.261288 0.330953 0.325722 0.258848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N N C C C C C C 0.115480 -0.051509 0.065926 -0.047264 0.144158 0.087551 -0.038043 -0.052669 -0.128215 -0.095416 0.00000 6.49963926e-01 -6.61915949e-01 3.78729615e-01 1.52014600e+02 -2.45851675e-01 1.04906032e+02 -4.71518251e+00 3.17058506e+00 7.07200995e+01 -10.2529 -0.0023 -0.0020 0.0019 5.9624 6.2187 22.3220 35.8342 59.3863 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 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 21.8501 35.7575 59.2940 63.3492 92.5761 131.2601 178.9234 206.1541 217.6349 255.4669 298.1049 354.7204 358.1406 395.8389 427.6941 448.6431 464.2152 486.1163 574.0723 594.6900 635.4242 712.8006 719.3252 798.0137 831.8502 911.8028 923.0166 936.9004 1002.6704 1034.3167 1052.9531 1079.9172 1097.1096 1122.3827 1134.6475 1174.8657 1216.3959 1237.5677 1263.9349 1282.1122 1311.2711 1325.9641 1365.2014 1376.1917 1389.6878 1446.4071 1454.0725 1462.8420 1464.9677 1479.9417 1484.2271 1488.6713 1591.7523 1669.9172 2902.1496 2966.5961 2972.8604 2978.9337 3013.5408 3026.3700 3061.2093 3070.2298 3071.5067 3096.2258 3098.1894 3425.6933 3452.4411 3545.2675 3701.1593 4.4887 3.0995 4.2119 3.7601 1.9855 4.0134 2.4973 1.0777 2.8853 1.2276 3.1636 1.2187 2.6297 2.9971 4.1067 2.1615 1.3450 2.7527 3.6967 4.2942 1.6904 3.6515 1.1839 1.1798 2.1532 1.2609 1.7156 1.5432 1.2997 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