Gaussian 09 GINC-KIMIK2068 CBGUSER 000079831 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.095 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24111.inp" -scrdir="/scratch/" chk=000079831.chk nprocshared=4 mem=3GB #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 000079831 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 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 4 7 8 4 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4877 1.4579 1.4583 1.4971 1.4609 1.4638 1.5037 1.4735 1.4722 1.0996 1.0921 1.0941 1.0973 1.0951 1.0913 1.0975 1.0947 1.096 1.0956 1.0965 1.0943 1.0958 1.0976 1.0915 1.0947 1.0944 1.0911 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 4 4 7 4 4 9 1 1 1 2 2 3 1 1 1 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 4 4 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 10 10 5 6 6 7 8 8 9 10 10 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.2227 113.9047 112.1247 115.4675 112.5739 110.6429 112.1324 111.8421 107.154 110.6908 115.6836 107.0619 112.7729 104.115 105.5315 113.9385 113.0333 108.1717 110.2931 105.5028 105.2139 112.7162 114.7116 108.0277 110.1602 105.1487 105.3265 111.5938 110.8249 111.578 105.9614 108.3618 108.2973 110.5632 112.4651 111.6184 105.2941 107.8941 108.7152 107.7525 115.0321 111.886 105.444 105.1904 110.7938 113.1201 115.3882 107.4129 110.0403 104.8882 105.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 2 3 11 2 3 11 12 13 14 12 13 14 15 16 17 15 16 17 1 3 11 1 3 11 18 19 20 18 19 20 21 22 23 21 22 23 1 2 11 1 2 11 24 25 26 24 25 26 27 28 29 27 28 29 66.8044 -63.0442 179.6719 -159.4631 70.6883 -46.5957 88.7728 -38.1748 -154.2582 -45.7393 -172.6869 71.2297 36.0047 -91.1486 151.7376 172.0879 44.9346 -72.1792 55.7918 -172.8318 -58.94 -175.8273 -44.4509 69.4409 -58.6767 -176.5142 62.7132 171.9928 54.1554 -66.6172 179.3505 61.9647 -60.5391 -49.7872 -167.1731 70.3231 -58.8092 172.3547 59.3267 61.5918 -67.2443 179.7277 -161.1862 81.5489 -46.0287 75.7286 -41.5363 -169.114 44.0333 -83.9231 159.2911 167.2978 39.3414 -77.4444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23703 LenC2= 4763 LenP2D= 16648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.98D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00433 0.00529 0.00720 0.00862 0.00885 0.00917 0.01035 0.01269 0.01384 0.01744 0.02285 0.06733 0.06830 0.06931 0.07009 0.07079 0.07147 0.07240 0.07304 0.07368 0.07434 0.07465 0.07541 0.07571 0.07633 0.07826 0.15401 0.15638 0.15738 0.15894 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16018 0.16042 0.16087 0.16116 0.16236 0.17192 0.18395 0.19110 0.20283 0.20736 0.22095 0.24091 0.24883 0.28062 0.32015 0.33071 0.33701 0.33859 0.33924 0.33952 0.33993 0.34042 0.34120 0.34166 0.34199 0.34270 0.34281 0.34319 0.34362 0.34416 0.34570 0.34636 0.34651 0.34798 0.34827 0.35616 0.36032 0.36827 0.37172 0.37389 0.38868 0.41222 RFO step: Lambda=-1.14517784D-07. 1 2 3 0.00192274 0.00000311 0.00000000 0.00000229 0.00000068 0.00000068 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 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.80125 2.77543 2.76851 2.81384 2.79540 2.79634 2.80991 2.77256 2.78033 2.12017 2.10889 2.08338 2.09599 2.08888 2.11150 2.09524 2.07658 2.08906 2.11545 2.08906 2.07650 2.11530 2.09345 2.11207 2.08910 2.08342 2.10891 2.09454 2.07770 2.04997 1.99927 1.98602 1.98588 1.92774 2.02670 2.06510 1.98932 1.89577 2.07836 1.82517 1.89185 1.94732 1.82352 1.98259 1.90159 1.91856 1.89308 1.87327 1.89269 1.91937 1.99016 1.91939 1.88144 1.87992 1.86976 1.92156 1.90338 1.96251 1.91003 1.88219 1.88329 1.90495 1.91864 1.96148 1.91219 1.88373 1.88211 1.91622 1.98944 1.91934 1.87191 1.88067 1.88265 1.90104 1.98200 1.91564 1.89254 1.89539 1.87539 1.02914 -1.14622 3.11031 -2.71468 1.39314 -0.63351 1.54558 -0.56672 -2.63849 -1.01048 -3.12278 1.08863 0.61797 -1.49744 2.68541 -3.09938 1.06839 -1.03193 0.88188 -3.11956 -1.12100 3.11072 -0.89072 1.10785 -0.88415 -2.98001 1.21502 3.14054 1.04467 -1.04348 2.95870 0.86099 -1.23538 -1.06591 3.11957 1.02320 -1.32002 2.78591 0.70751 1.14298 -1.03428 -3.11268 -2.76743 1.41545 -0.70102 1.02363 -1.07668 3.09004 0.61930 -1.49154 2.69231 3.09618 0.98535 -1.11399 0.00005 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00008 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00017 0.00014 0.00005 -0.00022 -0.00004 0.00007 -0.00001 -0.00020 -0.00014 0.00011 -0.00001 0.00002 -0.00009 0.00001 0.00002 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00004 0.00005 0.00000 0.00003 0.00002 0.00004 -0.00038 -0.00030 -0.00049 0.00041 0.00027 0.00002 0.00051 0.00028 -0.00024 -0.00015 0.00023 -0.00019 0.00006 0.00024 -0.00017 0.00009 0.00020 -0.00016 -0.00028 0.00004 0.00011 0.00009 0.00008 -0.00019 -0.00006 0.00007 0.00001 -0.00007 0.00006 -0.00012 0.00008 0.00002 0.00003 0.00016 -0.00012 -0.00017 0.00007 -0.00009 0.00015 0.00005 0.00007 0.00018 -0.00018 0.00000 -0.00013 0.00027 0.00008 0.00005 -0.00011 -0.00012 -0.00018 0.00145 0.00132 0.00155 -0.00075 -0.00088 -0.00065 -0.00237 -0.00222 -0.00237 -0.00028 -0.00013 -0.00029 0.00210 0.00206 0.00213 0.00002 -0.00002 0.00005 -0.00057 -0.00034 -0.00038 0.00006 0.00029 0.00025 0.00189 0.00179 0.00178 0.00116 0.00106 0.00105 -0.00293 -0.00304 -0.00303 -0.00212 -0.00223 -0.00223 -0.00020 -0.00023 -0.00044 0.00051 0.00048 0.00026 0.00155 0.00171 0.00169 0.00069 0.00084 0.00083 -0.00075 -0.00086 -0.00071 0.00022 0.00011 0.00026 0.00023 0.00008 0.00015 -0.00012 -0.00005 -0.00001 -0.00011 -0.00012 -0.00008 0.00002 0.00000 -0.00001 -0.00007 -0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00005 0.00000 -0.00002 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00033 -0.00039 -0.00036 0.00003 0.00007 -0.00016 0.00043 0.00022 0.00016 0.00003 -0.00003 0.00001 -0.00007 0.00005 0.00001 0.00003 -0.00006 -0.00017 0.00001 0.00006 0.00013 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00013 -0.00008 -0.00001 0.00008 0.00006 0.00010 -0.00001 -0.00006 -0.00001 -0.00004 0.00006 0.00005 0.00006 0.00000 0.00005 -0.00006 -0.00003 -0.00002 0.00004 0.00004 0.00007 -0.00003 -0.00004 -0.00008 -0.00016 -0.00007 -0.00008 -0.00213 -0.00205 -0.00205 -0.00180 -0.00179 -0.00182 0.00013 0.00014 0.00011 0.00181 0.00180 0.00177 -0.00007 -0.00007 -0.00011 0.00018 0.00012 0.00012 0.00005 -0.00001 -0.00001 -0.00007 -0.00003 -0.00009 -0.00005 -0.00002 -0.00008 0.00076 0.00085 0.00083 0.00073 0.00082 0.00080 -0.00130 -0.00126 -0.00129 -0.00005 -0.00001 -0.00004 0.00178 0.00181 0.00181 0.00056 0.00060 0.00059 -0.00136 -0.00138 -0.00135 -0.00004 -0.00006 -0.00002 0.00040 0.00023 0.00020 -0.00034 -0.00009 0.00006 -0.00012 -0.00033 -0.00022 0.00013 -0.00001 0.00001 -0.00016 -0.00001 0.00003 -0.00011 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00007 0.00006 0.00000 0.00002 0.00002 0.00006 -0.00072 -0.00069 -0.00085 0.00044 0.00034 -0.00014 0.00093 0.00051 -0.00008 -0.00012 0.00020 -0.00018 -0.00001 0.00029 -0.00016 0.00012 0.00014 -0.00033 -0.00027 0.00010 0.00024 0.00007 0.00010 -0.00020 -0.00006 0.00006 0.00003 -0.00021 -0.00002 -0.00014 0.00016 0.00008 0.00013 0.00015 -0.00019 -0.00017 0.00003 -0.00002 0.00020 0.00010 0.00007 0.00023 -0.00024 -0.00003 -0.00015 0.00031 0.00012 0.00012 -0.00014 -0.00016 -0.00026 0.00129 0.00125 0.00147 -0.00289 -0.00293 -0.00271 -0.00417 -0.00401 -0.00419 -0.00015 0.00001 -0.00018 0.00391 0.00386 0.00390 -0.00005 -0.00009 -0.00005 -0.00039 -0.00022 -0.00026 0.00011 0.00028 0.00025 0.00182 0.00176 0.00169 0.00110 0.00104 0.00097 -0.00217 -0.00219 -0.00220 -0.00139 -0.00141 -0.00143 -0.00150 -0.00149 -0.00173 0.00046 0.00047 0.00022 0.00333 0.00352 0.00350 0.00125 0.00144 0.00142 -0.00211 -0.00223 -0.00206 0.00018 0.00005 0.00023 2.80165 2.77565 2.76871 2.81350 2.79530 2.79640 2.80979 2.77223 2.78011 2.12030 2.10888 2.08339 2.09583 2.08887 2.11153 2.09513 2.07657 2.08903 2.11541 2.08904 2.07648 2.11531 2.09352 2.11213 2.08910 2.08344 2.10894 2.09460 2.07698 2.04928 1.99842 1.98646 1.98622 1.92760 2.02763 2.06561 1.98923 1.89565 2.07856 1.82499 1.89184 1.94761 1.82336 1.98271 1.90173 1.91824 1.89281 1.87337 1.89293 1.91944 1.99026 1.91919 1.88138 1.87998 1.86979 1.92136 1.90336 1.96238 1.91020 1.88228 1.88342 1.90510 1.91846 1.96131 1.91223 1.88370 1.88231 1.91633 1.98951 1.91957 1.87166 1.88064 1.88249 1.90135 1.98212 1.91576 1.89240 1.89523 1.87512 1.03043 -1.14497 3.11179 -2.71757 1.39021 -0.63622 1.54142 -0.57073 -2.64268 -1.01063 -3.12277 1.08846 0.62188 -1.49358 2.68931 -3.09942 1.06830 -1.03199 0.88149 -3.11978 -1.12125 3.11084 -0.89043 1.10809 -0.88232 -2.97825 1.21672 -3.14154 1.04571 -1.04250 2.95653 0.85880 -1.23758 -1.06730 3.11815 1.02177 -1.32151 2.78442 0.70577 1.14344 -1.03381 -3.11246 -2.76410 1.41897 -0.69752 1.02488 -1.07523 3.09146 0.61719 -1.49377 2.69026 3.09636 0.98540 -1.11376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.006511 0.001923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.348051e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 4 7 8 4 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4824 1.4687 1.465 1.489 1.4793 1.4798 1.4869 1.4672 1.4713 1.1219 1.116 1.1025 1.1091 1.1054 1.1174 1.1088 1.0989 1.1055 1.1194 1.1055 1.0988 1.1194 1.1078 1.1177 1.1055 1.1025 1.116 1.1084 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 4 4 7 4 4 9 1 1 1 2 2 3 1 1 1 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 4 4 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 10 10 5 6 6 7 8 8 9 10 10 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 119.0432 117.4547 114.55 113.7906 113.7824 110.4513 116.1212 118.3214 113.9795 108.6196 119.081 104.5747 108.3948 111.5734 104.4798 113.5939 108.9529 109.9256 108.4656 107.3304 108.443 109.9717 114.0275 109.9727 107.7985 107.7115 107.1294 110.0975 109.0554 112.4437 109.4369 107.8417 107.9043 109.1456 109.9301 112.3845 109.5607 107.9295 107.837 109.7914 113.9866 109.9699 107.2524 107.7544 107.8678 108.9218 113.5603 109.7581 108.4346 108.5981 107.4517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 2 3 11 2 3 11 12 13 14 12 13 14 15 16 17 15 16 17 1 3 11 1 3 11 18 19 20 18 19 20 21 22 23 21 22 23 1 2 11 1 2 11 24 25 26 24 25 26 27 28 29 27 28 58.9655 -65.6737 178.2079 -155.5397 79.8211 -36.2974 88.5554 -32.4707 -151.1744 -57.8962 -178.9223 62.374 35.4073 -85.7973 153.8629 -177.5811 61.2143 -59.1254 50.5278 -178.7378 -64.2284 178.2313 -51.0343 63.4751 -50.6579 -170.7421 69.6158 -180.0604 59.8554 -59.7868 169.521 49.3311 -70.7821 -61.072 178.7381 58.6249 -75.6314 159.6207 40.5372 65.4878 -59.2601 -178.3437 -158.5623 81.0991 -40.1654 58.6496 -61.689 177.0464 35.4833 -85.4587 154.2582 177.3982 56.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455280 0.000000 2.532448 2.499053 0.000000 1.487670 1.497122 1.503694 0.000000 1.457887 3.068123 3.130423 2.514535 0.000000 1.458265 3.746372 3.142175 2.469386 2.419372 0.000000 2.939404 1.460930 3.823703 2.501334 3.623220 4.146172 0.000000 3.767839 1.463801 2.837087 2.463047 4.386765 4.913638 2.405173 0.000000 3.012403 3.803219 1.473535 2.470214 3.698985 2.901121 4.958477 4.194108 0.000000 3.031678 3.038993 1.472220 2.464913 2.902281 3.818378 4.420082 3.427247 2.370318 0.000000 2.093400 2.062410 2.087059 1.099637 3.412918 2.592737 2.674758 2.714359 2.654829 3.374711 0.000000 2.147112 3.842228 3.187995 3.058446 1.092077 2.634887 4.610791 5.005382 3.457514 2.686606 3.957115 0.000000 2.137899 2.718067 3.265253 2.693794 1.094078 3.386284 3.326715 3.945085 4.183801 2.776342 3.715900 1.793995 0.000000 2.080194 3.819291 4.182335 3.387479 1.097267 2.743114 4.012738 5.228157 4.642189 3.989169 4.143807 1.742757 1.740999 0.000000 2.135183 3.930010 3.273830 2.611022 3.384173 1.095056 4.262554 4.906889 2.863295 4.292701 2.264167 3.644837 4.241487 3.759221 0.000000 2.155952 4.407127 3.218971 3.037034 2.642028 1.091323 5.033919 5.481044 2.623096 3.661501 3.301833 2.384849 3.657452 3.040679 1.792730 0.000000 2.078869 4.418924 4.191966 3.347077 2.749328 1.097516 4.517106 5.705649 3.985063 4.754466 3.434108 3.051839 3.761909 2.619519 1.741215 1.740317 0.000000 2.618587 2.123599 4.202071 2.778545 3.130648 3.786061 1.094652 3.367090 5.196428 4.662594 3.064743 4.202776 2.949453 3.247697 4.080376 4.708247 3.920856 0.000000 3.922506 2.115153 4.612514 3.444110 4.368713 5.199998 1.095956 2.623579 5.870178 5.029409 3.681715 5.361144 3.843916 4.704725 5.357079 6.055454 5.534067 1.749054 0.000000 3.348622 2.124100 4.147920 2.808973 4.340613 4.273570 1.095554 2.733219 5.107069 5.033372 2.525710 5.291195 4.240152 4.706479 4.116394 5.245041 4.627287 1.775970 1.776305 0.000000 4.566199 2.114830 3.871545 3.417212 5.028200 5.814976 2.588252 1.096486 5.267563 4.245111 3.690285 5.725701 4.409375 5.771545 5.858502 6.431086 6.514376 3.582786 2.324895 2.996679 0.000000 4.109707 2.136431 2.540547 2.766718 4.545227 5.201347 3.366483 1.094283 3.910608 2.870378 3.187980 4.951554 4.067365 5.509409 5.259198 5.567847 6.100438 4.215717 3.583316 3.776995 1.741472 0.000000 4.133189 2.127337 3.123504 2.743752 5.029929 5.053175 2.765076 1.095845 4.244891 4.065107 2.543535 5.639376 4.770040 5.849688 4.804271 5.675022 5.862924 3.785698 3.098297 2.643849 1.772442 1.779852 0.000000 4.075095 4.550181 2.088631 3.380647 4.641254 3.976688 5.807473 4.649826 1.097621 2.715714 3.527383 4.283195 5.018692 5.624785 3.879265 3.584787 5.047974 6.153507 6.644723 5.944466 5.701520 4.152279 4.650607 0.000000 2.980298 4.342889 2.173421 2.961890 3.375568 2.622263 5.429851 4.973198 1.091500 2.547386 3.317126 2.871191 4.029591 4.219266 2.873563 1.968755 3.601531 5.462906 6.364952 5.680549 6.006722 4.700234 5.155875 1.741902 0.000000 3.179936 4.034469 2.138299 2.645858 4.196155 2.771152 4.976171 4.416445 1.094720 3.343703 2.371563 4.118525 4.783855 5.021006 2.326165 2.699857 3.805008 5.228747 5.960273 4.892573 5.510150 4.336589 4.217414 1.741517 1.799491 0.000000 3.201979 2.659252 2.151830 2.645681 2.848320 4.304983 3.983932 3.051719 3.349585 1.094378 3.665215 2.891470 2.314159 3.870312 4.853247 4.330034 5.125130 4.241161 4.398783 4.768848 3.646778 2.542999 3.922299 3.751700 3.550310 4.219870 0.000000 3.029100 3.757030 2.176082 2.979232 2.574086 3.583678 5.001390 4.398993 2.538939 1.091090 3.902133 1.975757 2.683822 3.570253 4.247492 3.181389 4.419575 5.021762 5.674610 5.644502 5.204114 3.936543 5.028939 2.954246 2.226502 3.553431 1.790672 0.000000 4.092323 3.850667 2.083318 3.369211 3.975284 4.761171 5.292404 3.873985 2.726809 1.097899 4.141197 3.638216 3.796544 5.050216 5.133374 4.489824 5.742358 5.652848 5.818588 5.859334 4.644320 3.053016 4.447678 2.615938 2.995270 3.748545 1.737948 1.737578 0.000000 1.5395080 1.1448792 0.8795728 -9.90154 -9.89536 -9.89268 -9.89245 -9.88969 -0.87151 -0.80906 -0.80496 -0.64605 -0.64393 -0.62562 -0.61862 -0.55662 -0.55374 -0.49766 -0.44032 -0.43530 -0.43197 -0.40691 -0.38681 -0.37588 -0.37018 -0.36604 -0.36121 -0.35371 -0.33406 -0.32837 -0.31878 -0.31025 -0.30723 -0.30562 -0.30258 -0.30032 -0.19419 -0.15039 -0.13726 0.07187 0.08535 0.09355 0.10495 0.10918 0.12080 0.12621 0.13203 0.13329 0.14020 0.14161 0.15012 0.16318 0.16582 0.17019 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98393 -13.97978 -13.97809 -9.96615 -9.90196 -9.90154 -9.89536 -9.89268 -9.89245 -9.88969 -0.87151 -0.80906 -0.80496 -0.64605 -0.64393 -0.62562 -0.61862 -0.55662 -0.55374 -0.49766 -0.44032 -0.43530 -0.43197 -0.40691 -0.38681 -0.37588 -0.37018 -0.36604 -0.36121 -0.35371 -0.33406 -0.32837 -0.31878 -0.31025 -0.30723 -0.30562 -0.30258 -0.30032 -0.19419 -0.15039 -0.13726 0.07187 0.08535 0.09355 0.10495 0.10918 0.12080 0.12621 0.13203 0.13329 0.14020 0.14161 0.15012 0.16318 0.16582 0.17019 0.18558 0.19125 0.19524 0.19946 0.21296 0.22033 0.22811 0.22977 0.23521 0.24416 0.24895 0.26238 0.26340 0.28252 0.29007 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15929 0.83101 0.82563 0.69791 1.03264 1.09531 0.91877 0.20080 0.28903 0.00339 1.15931 0.83101 0.82240 0.72935 0.88526 0.90900 1.23829 0.07255 0.03291 0.44414 1.15947 0.83075 0.84015 0.74347 0.99127 1.07443 0.93122 0.16316 0.26969 0.04413 1.17452 0.81403 0.73956 0.57182 0.80153 0.78152 0.92453 0.00647 0.06599 0.23245 1.17422 0.81429 0.73367 0.68740 0.94760 0.94780 0.81174 0.21478 0.22720 0.10040 1.17423 0.81429 0.73549 0.67808 0.85756 0.94568 0.90093 0.13313 0.22794 0.17692 1.17424 0.81430 0.73499 0.67754 0.90239 0.86470 0.93122 0.17625 0.15004 0.20686 1.17424 0.81430 0.73470 0.67810 0.90604 0.85582 0.93587 0.17197 0.13733 0.22121 1.17425 0.81426 0.73551 0.68348 0.82861 0.95295 0.91739 0.11700 0.22946 0.18910 1.17422 0.81424 0.73243 0.69604 0.94967 0.94528 0.81077 0.23004 0.23179 0.10108 0.52368 0.24561 0.52258 0.28833 0.51303 0.23135 0.51882 0.25453 0.51686 0.25894 0.52272 0.27984 0.51855 0.24921 0.51417 0.22670 0.51672 0.26611 0.51886 0.29336 0.51733 0.27291 0.51624 0.22282 0.51865 0.28819 0.51756 0.24289 0.52157 0.28427 0.51771 0.25755 0.51404 0.22887 0.52227 0.27977 0.51839 0.24788 1.0694 0.1907 -0.2147 1.1073 -60.9232 -67.2875 -63.6049 -0.2325 0.0096 -0.7081 3.0154 -3.3490 0.3336 -0.2325 0.0096 -0.7081 -11.8413 1.2827 -4.4674 0.3641 -0.5860 -0.8941 1.1194 0.4846 4.8158 0.3589 -1042.3694 -728.4321 -366.7781 -4.3010 -11.1831 -2.7585 0.5618 -7.5189 2.2272 -293.2107 -244.8752 -185.4441 1.5076 -6.2347 0.2635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413309 0.000000 2.559501 2.413617 0.000000 1.482359 1.489022 1.486941 0.000000 1.468693 2.984078 3.236960 2.543287 0.000000 1.465034 3.735610 3.328529 2.519172 2.468072 0.000000 2.817215 1.479261 3.764249 2.486459 3.363475 4.010851 0.000000 3.762754 1.479761 2.819464 2.486761 4.388063 4.954770 2.430555 0.000000 3.272377 3.741094 1.467175 2.506909 4.110536 3.417093 4.955649 4.051563 0.000000 3.225689 2.975095 1.471287 2.539972 3.235257 4.168039 4.374100 3.368743 2.464117 0.000000 2.071998 2.168982 2.074612 1.121945 3.428381 2.558903 2.816749 2.811004 2.562212 3.427658 0.000000 2.171291 3.756176 3.322592 3.098678 1.115975 2.782812 4.384096 5.028207 3.967816 3.031922 3.992649 0.000000 2.103405 2.531940 3.263954 2.640233 1.102475 3.401921 2.972839 3.847922 4.432271 3.003688 3.672695 1.800065 0.000000 2.120754 3.746962 4.296703 3.423553 1.109149 2.757429 3.721612 5.211022 5.092314 4.339189 4.157079 1.792494 1.794257 0.000000 2.115291 3.896470 3.473858 2.638699 3.413741 1.105387 4.117563 4.910723 3.348185 4.610218 2.189740 3.802807 4.212168 3.741920 0.000000 2.174369 4.405999 3.389422 3.058251 2.813393 1.117358 4.929614 5.541781 3.144922 4.056657 3.190157 2.667565 3.803370 3.207369 1.795953 0.000000 2.117862 4.409861 4.366612 3.415270 2.732002 1.108756 4.366622 5.735564 4.520156 5.087793 3.465505 3.123493 3.731819 2.554701 1.787997 1.790978 0.000000 2.385467 2.124353 4.063891 2.679185 2.749900 3.487202 1.098879 3.388856 5.164869 4.603067 3.083543 3.852646 2.557269 2.837980 3.777419 4.453977 3.609491 0.000000 3.780225 2.116150 4.527027 3.422893 4.035015 5.049755 1.105481 2.667512 5.830860 4.903788 3.841901 5.040418 3.396766 4.324138 5.216343 5.938730 5.346247 1.799475 0.000000 3.313913 2.169282 4.186166 2.869047 4.180326 4.220864 1.119447 2.724580 5.177784 5.069311 2.746633 5.190193 3.974066 4.488527 4.039416 5.215717 4.565750 1.792901 1.798931 0.000000 4.527751 2.117736 3.771855 3.422430 4.916331 5.827771 2.679029 1.105483 5.079942 4.020499 3.841628 5.601514 4.177035 5.653393 5.865511 6.453284 6.513331 3.681797 2.437503 3.081167 0.000000 4.054900 2.122654 2.373819 2.667429 4.621818 5.171812 3.387279 1.098835 3.520067 2.764975 3.056107 5.037028 4.117186 5.584031 5.152958 5.553755 6.078366 4.226066 3.677795 3.728007 1.800815 0.000000 4.185749 2.168931 3.335351 2.877855 5.079002 5.170050 2.714599 1.119370 4.296118 4.203013 2.751022 5.773507 4.693412 5.834658 4.886527 5.832263 5.944977 3.727180 3.049643 2.527517 1.799157 1.792749 0.000000 4.315767 4.445793 2.116722 3.419699 5.027885 4.515523 5.770572 4.455476 1.107807 2.718509 3.488178 4.783746 5.227567 6.058038 4.427177 4.159197 5.613880 6.094171 6.552943 5.996388 5.424191 3.691904 4.700261 0.000000 3.272395 4.366182 2.176003 3.006659 3.930742 3.099996 5.483289 4.938235 1.117657 2.809907 3.160553 3.554290 4.464216 4.826323 3.226520 2.488257 4.129156 5.479149 6.400458 5.779289 5.934220 4.473052 5.257297 1.791875 0.000000 3.444455 3.918014 2.117224 2.643641 4.579402 3.351387 4.936253 4.160313 1.105506 3.412223 2.208884 4.620229 4.975436 5.455446 2.926246 3.256296 4.432658 5.180485 5.889368 4.916991 5.255132 3.794565 4.117517 1.787815 1.797081 0.000000 3.282784 2.519887 2.105281 2.645781 3.049943 4.501756 3.834153 2.954521 3.399857 1.102499 3.673376 3.079113 2.456480 4.089527 5.011641 4.598151 5.295968 4.105066 4.162152 4.681346 3.355521 2.550213 3.966425 3.726905 3.793203 4.214645 0.000000 3.273408 3.716519 2.173184 3.070311 2.977994 4.010716 4.974249 4.371417 2.765207 1.115990 3.975324 2.406534 2.969989 4.017132 4.644154 3.670246 4.838630 4.971075 5.551516 5.724753 5.006053 3.860811 5.196538 3.088696 2.648632 3.791906 1.799745 0.000000 4.285471 3.765915 2.120316 3.430882 4.337268 5.142603 5.226014 3.766314 2.759740 1.108381 4.165565 4.056583 4.052911 5.437523 5.481102 4.941108 6.112342 5.586502 5.672124 5.857849 4.350644 2.895227 4.552800 2.548052 3.219745 3.739439 1.795401 1.793283 0.000000 1.3472573 1.2208809 0.8625138 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 4851 NPrTT= 23703 LenC2= 4755 LenP2D= 16583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.88D-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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -441.473288927969 -441.549233242906 -0.075944314937 -441.699288192736 -0.150054949830 -441.700043023246 -0.000754830510 -441.703036868011 -0.002993844764 -441.703052531606 -0.000015663596 -441.703058420700 -0.000005889093 -441.703135433326 -0.000077012626 -441.703135767231 -0.000000333906 -441.703135757748 0.000000009483 -441.703135823773 -0.000000066025 -441.703135825891 -0.000000002118 -441.703135825949 -0.000000000058 -441.703135825949 0.000000000000 -441.703135826 14 4.399194420284e+02 -2.296555901682e+03 7.801745152880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418572. IVT= 77396 IEndB= 77396 NGot= 402653184 MDV= 356577353 LenX= 356577353 LenY= 356557868 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. 4.20725374e-01 7.50367686e-02 -8.44741528e-02 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 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013023610 -0.016075660 -0.006803213 0.014039173 -0.010979865 0.023467571 -0.006199039 0.019404117 0.009703148 -0.009951590 0.006924099 -0.001431522 -0.006332046 0.021493823 0.004550652 -0.004039604 0.025894567 -0.003893752 0.007103309 0.007975838 0.006018426 -0.001660468 -0.005923209 0.008112523 -0.006962795 -0.023928960 -0.012779727 -0.010052192 -0.030147349 0.007197113 0.009725936 0.001672562 -0.014692059 0.009819761 -0.007373285 0.004597795 -0.004294110 -0.006119176 -0.002080917 0.001628174 0.009762630 0.001519251 -0.002295608 -0.005062530 -0.002998973 0.010093673 -0.007285377 0.002290028 0.002404989 0.009722364 0.000123002 0.006341604 0.002602132 -0.000709388 -0.004979840 -0.004915706 0.002599436 -0.003589098 0.003341571 -0.015033307 -0.005901752 0.005143518 0.001800259 0.006693858 -0.002204333 -0.001341008 -0.001644461 -0.005295876 -0.013762662 0.001790343 -0.008220828 0.000367781 0.007010508 0.008687945 0.004373522 -0.001026269 0.004899371 -0.003695177 -0.004701177 0.006369769 -0.001452941 0.007951265 0.008590750 0.002689639 0.002051066 -0.008952900 0.001264499 0.030147349 0.009290688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.727478656200 -441.727494996526 -0.000016340326 -441.727494800684 0.000000195842 -441.727495125408 -0.000000324724 -441.727495130387 -0.000000004979 -441.727495130949 -0.000000000562 -441.727495130956 -0.000000000007 -441.727495130966 -0.000000000010 -441.727495131 8 4.394157409857e+02 -2.282636162883e+03 7.736068961721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418572. IVT= 77396 IEndB= 77396 NGot= 402653184 MDV= 356577353 LenX= 356577353 LenY= 356557868 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980045 -13.975601 -13.975515 -9.970122 -9.907169 -9.906347 -9.898931 -9.898010 -9.893649 -9.893103 -0.864413 -0.798656 -0.797361 -0.641233 -0.636378 -0.626216 -0.616202 -0.551919 -0.546244 -0.488491 -0.436951 -0.432519 -0.427132 -0.389762 -0.387284 -0.372772 -0.365427 -0.362368 -0.355312 -0.344839 -0.329481 -0.323806 -0.321625 -0.317527 -0.316007 -0.308254 -0.304615 -0.298898 -0.179179 -0.154500 -0.134765 0.070788 0.089805 0.101005 0.101796 0.112204 0.116375 0.119223 0.123147 0.125595 0.137151 0.147044 0.149775 0.154854 0.163888 0.170511 0.176760 0.186202 0.188501 0.191844 0.213451 0.215326 0.217111 0.230535 0.232384 0.236976 0.240877 0.254491 0.255169 0.256356 0.269855 0.285286 0.302505 0.304656 0.309908 0.325798 0.344829 0.369549 0.374230 0.375726 0.376421 0.398732 0.415611 0.416769 0.428436 0.448129 0.481482 0.499465 0.531999 0.533394 0.615043 0.631642 0.679462 0.686120 0.715159 0.745958 0.843905 0.858485 0.872556 0.885361 0.886632 0.941639 0.950081 0.974823 0.997568 1.004684 1.033101 1.045892 1.048946 1.095363 1.105147 1.113368 1.126634 1.131143 1.144583 1.160977 1.180252 1.188898 1.200727 1.233230 1.240656 1.269912 1.281847 1.315504 1.365293 1.410164 1.561535 1.583742 22.475947 22.551682 22.564487 22.595913 22.620787 22.630993 22.636738 31.518480 31.558688 31.571499 22.049490 22.048846 22.048973 15.962724 15.958189 15.958065 15.957813 15.957711 15.957462 15.957451 1.699585 1.844455 1.816314 1.499521 1.400750 1.437732 1.459440 1.537440 1.515538 1.437232 1.174588 1.286188 1.073933 0.951395 1.291226 1.091559 1.135534 1.301556 1.092855 1.004448 1.059508 1.072600 1.120947 1.288655 1.276457 1.225966 1.383340 1.256745 1.675378 1.664385 1.775874 1.078062 1.252341 1.380076 1.245081 1.214412 1.277838 1.301427 1.133970 1.260264 1.128302 1.177179 1.225022 1.159149 1.211358 0.880946 1.410878 1.292931 1.282540 1.138659 1.305649 1.247104 1.425434 1.418179 1.528329 1.638961 1.530767 1.303587 1.486854 1.443362 1.591648 1.655123 1.369775 1.364863 1.580431 1.059200 1.461415 1.819625 2.104152 2.064214 2.161465 2.094369 2.853319 2.642185 2.860066 1.478596 1.824248 2.006472 1.472040 1.771882 2.309716 2.429721 2.350496 2.541478 2.218007 2.344586 2.873580 2.491361 2.987118 2.895522 2.981367 2.868674 3.099090 2.616903 3.067815 2.637231 2.645294 2.513929 2.611081 2.639694 2.742101 2.619826 2.648588 2.609311 2.684867 2.716262 2.726949 2.669156 2.636148 2.760229 2.635507 2.724053 2.887648 2.757220 2.672676 4.048553 3.957934 4.123391 57.383664 57.387995 57.388934 57.398657 57.395872 57.400843 57.397393 80.076449 80.071904 80.068816 4.394157409857D+02 PT1494.600S 2017-06-12T04:39:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C H H H H H H H H H H H H H H H H H H H -0.053779 -0.124213 -0.047744 -0.112410 -0.659087 -0.644238 -0.632533 -0.629583 -0.642006 -0.685570 0.230705 0.189090 0.255623 0.226646 0.224207 0.197448 0.232247 0.259137 0.217167 0.187782 0.209760 0.260933 0.193166 0.239547 0.194165 0.224746 0.257087 0.197968 0.233738 0.00000 -9.90635 -9.89893 -9.89801 -9.89365 -9.89310 -0.86441 -0.79866 -0.79736 -0.64123 -0.63638 -0.62622 -0.61620 -0.55192 -0.54624 -0.48849 -0.43695 -0.43252 -0.42713 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.98004 -13.97560 -13.97552 -9.97012 -9.90717 -9.90635 -9.89893 -9.89801 -9.89365 -9.89310 -0.86441 -0.79866 -0.79736 -0.64123 -0.63638 -0.62622 -0.61620 -0.55192 -0.54624 -0.48849 -0.43695 -0.43252 -0.42713 -0.38976 -0.38728 -0.37277 -0.36543 -0.36237 -0.35531 -0.34484 -0.32948 -0.32381 -0.32163 -0.31753 -0.31601 -0.30825 -0.30462 -0.29890 -0.17918 -0.15450 -0.13476 0.07079 0.08981 0.10100 0.10180 0.11220 0.11637 0.11922 0.12315 0.12560 0.13715 0.14704 0.14977 0.15485 0.16389 0.17051 0.17676 0.18620 0.18850 0.19184 0.21345 0.21533 0.21711 0.23054 0.23238 0.23698 0.24088 0.25449 0.25517 0.25636 0.26985 0.28529 0.30251 0.30466 0.30991 0.32580 0.34483 0.36955 0.37423 0.37573 0.37642 0.39873 0.41561 0.41677 0.42844 0.44813 0.48148 0.49946 0.53200 0.53339 0.61504 0.63164 0.67946 0.68612 0.71516 0.74596 0.84391 0.85848 0.87256 0.88536 0.88663 0.94164 0.95008 0.97482 0.99757 1.00468 1.03310 1.04589 1.04895 1.09536 1.10515 1.11337 1.12663 1.13114 1.14458 1.16098 1.18025 1.18890 1.20073 1.23323 1.24066 1.26991 1.28185 1.31550 1.36529 1.41016 1.56154 1.58374 22.47595 22.55168 22.56449 22.59591 22.62079 22.63099 22.63674 31.51848 31.55869 31.57150 -0.00009 -0.03337 0.59215 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.06213 -0.08358 0.04119 0.00141 0.00229 -0.00229 -0.00061 -0.04665 0.02546 0.03672 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15922 0.83115 0.81582 0.68765 1.08073 1.05311 0.92626 0.26915 0.23477 0.03702 1.15939 0.83091 0.82807 0.74964 0.88909 0.90491 1.21739 0.08584 0.04682 0.44081 1.15927 0.83109 0.81965 0.69673 1.06071 1.05370 0.93402 0.25051 0.23839 0.04943 1.17453 0.81411 0.74045 0.54269 0.80263 0.78302 0.91814 -0.00317 0.04087 0.20209 1.17427 0.81436 0.73165 0.69534 0.94827 0.93287 0.80080 0.22643 0.21349 0.09996 1.17429 0.81437 0.73447 0.68230 0.86034 0.92500 0.89100 0.14708 0.20596 0.17291 1.17429 0.81431 0.73308 0.69178 0.90219 0.85116 0.92156 0.17694 0.14391 0.21542 1.17429 0.81431 0.73298 0.69205 0.90307 0.85406 0.91814 0.17814 0.14700 0.21241 1.17429 0.81436 0.73449 0.68365 0.85162 0.93126 0.89351 0.14046 0.21079 0.17548 1.17427 0.81435 0.73173 0.69609 0.94970 0.92985 0.80204 0.22635 0.21292 0.10204 0.51514 0.28308 0.51225 0.29591 0.50965 0.23579 0.51285 0.27479 0.51330 0.27318 0.51183 0.29402 0.51251 0.27052 0.51115 0.22056 0.51387 0.27409 0.50947 0.30712 0.51390 0.27387 0.51062 0.21924 0.50953 0.30711 0.51263 0.26874 0.51151 0.29484 0.51337 0.27235 0.50956 0.23549 0.51227 0.29594 0.51298 0.27290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C H H H H H H H H H H H H H H H H H H H -0.094885 -0.152860 -0.093484 -0.015360 -0.637436 -0.607709 -0.624650 -0.626446 -0.609912 -0.639326 0.201782 0.191839 0.254559 0.212360 0.213528 0.194144 0.216971 0.268292 0.212039 0.183405 0.212232 0.270140 0.183363 0.218627 0.193650 0.214279 0.254957 0.191785 0.214115 0.00000 3.09473052e-01 3.40932964e-02 -1.64945771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7866 0.0867 -0.4193 0.8956 -63.2290 -64.9137 -64.1867 -0.0574 -0.3225 -0.1169 0.8808 -0.8039 -0.0769 -0.0574 -0.3225 -0.1169 -15.1317 -0.4371 -7.2398 1.3180 -0.5661 -0.5789 -1.4369 0.0441 2.6950 0.0340 -976.6537 -832.3853 -386.7282 -1.1840 -2.7026 -2.1769 -2.0041 2.4605 -1.9187 -306.0715 -232.4150 -210.3907 -0.3352 -2.7017 -0.4391 0 -441.7274951 4.641E-9 3.512E-5 0.6548417,-0.5976849,-0.0571568,-0.0427007,-0.2398057,-0.0869471 C01 [X(C7H19N3)] 0.3094731 0.0340933 -0.1649458 @ -0.000085354 0.000089256 -0.000033381 0.000086458 0.000012683 0.000003363 0.000096370 0.000063866 -0.000027322 -0.000043331 -0.000113101 0.000055766 0.000010121 0.000030601 0.000021894 0.000017727 0.000011863 0.000022041 -0.000060094 0.000012660 -0.000025589 -0.000033689 -0.000043002 -0.000023643 -0.000109286 0.000003786 0.000069530 -0.000023839 0.000024736 -0.000107768 0.000014438 0.000001061 -0.000032087 -0.000023854 -0.000007779 0.000022409 -0.000008392 -0.000009631 0.000007878 -0.000002624 -0.000016050 -0.000018652 0.000008627 0.000007417 0.000006704 0.000010188 0.000001474 0.000002794 -0.000001832 -0.000005615 0.000015028 -0.000000069 -0.000014365 -0.000007109 0.000008001 -0.000021381 -0.000012947 0.000017860 -0.000015068 -0.000006561 0.000007673 -0.000005323 -0.000019542 -0.000000349 0.000001355 0.000002256 0.000021605 -0.000004122 -0.000012480 0.000022126 -0.000005506 0.000006733 0.000032137 0.000002600 0.000013114 0.000032263 0.000007416 0.000000540 -0.000001930 -0.000002071 0.000025732 0.000001026 -0.000001325 0.000029881 0.000008020 -0.000006435 0.000021418 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000079831 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24788.inp" -scrdir="/scratch/" chk=000079831-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079831 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 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000048 0.086495 0.032036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.8860322881 138 316 138 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413309 0.000000 2.559501 2.413617 0.000000 1.482358 1.489022 1.486941 0.000000 1.468694 2.984079 3.236960 2.543287 0.000000 1.465034 3.735609 3.328528 2.519171 2.468071 0.000000 2.817215 1.479261 3.764249 2.486459 3.363476 4.010851 0.000000 3.762754 1.479760 2.819464 2.486761 4.388063 4.954769 2.430554 0.000000 3.272377 3.741094 1.467175 2.506909 4.110536 3.417092 4.955650 4.051563 0.000000 3.225689 2.975095 1.471287 2.539972 3.235258 4.168039 4.374100 3.368743 2.464116 0.000000 2.071998 2.168982 2.074612 1.121945 3.428381 2.558903 2.816750 2.811004 2.562212 3.427659 0.000000 2.171291 3.756176 3.322591 3.098678 1.115975 2.782812 4.384097 5.028207 3.967816 3.031922 3.992650 0.000000 2.103406 2.531940 3.263954 2.640233 1.102476 3.401921 2.972839 3.847921 4.432271 3.003688 3.672696 1.800066 0.000000 2.120754 3.746962 4.296703 3.423553 1.109149 2.757429 3.721612 5.211022 5.092315 4.339190 4.157080 1.792495 1.794258 0.000000 2.115291 3.896471 3.473858 2.638699 3.413740 1.105386 4.117564 4.910723 3.348186 4.610218 2.189740 3.802806 4.212168 3.741919 0.000000 2.174369 4.406000 3.389422 3.058251 2.813393 1.117358 4.929615 5.541781 3.144923 4.056658 3.190158 2.667565 3.803371 3.207369 1.795953 0.000000 2.117862 4.409861 4.366612 3.415269 2.732001 1.108757 4.366622 5.735564 4.520156 5.087794 3.465506 3.123494 3.731819 2.554701 1.787998 1.790978 0.000000 2.385466 2.124352 4.063891 2.679184 2.749900 3.487201 1.098879 3.388856 5.164869 4.603067 3.083543 3.852646 2.557268 2.837981 3.777418 4.453977 3.609490 0.000000 3.780225 2.116149 4.527026 3.422893 4.035015 5.049754 1.105480 2.667511 5.830860 4.903787 3.841901 5.040418 3.396766 4.324138 5.216343 5.938730 5.346247 1.799475 0.000000 3.313912 2.169281 4.186166 2.869046 4.180326 4.220863 1.119447 2.724580 5.177784 5.069311 2.746633 5.190193 3.974066 4.488528 4.039416 5.215718 4.565750 1.792901 1.798930 0.000000 4.527751 2.117735 3.771854 3.422430 4.916332 5.827771 2.679029 1.105483 5.079942 4.020498 3.841628 5.601514 4.177034 5.653394 5.865512 6.453285 6.513331 3.681797 2.437503 3.081167 0.000000 4.054899 2.122653 2.373819 2.667430 4.621818 5.171811 3.387279 1.098835 3.520067 2.764974 3.056107 5.037028 4.117185 5.584032 5.152958 5.553755 6.078366 4.226065 3.677795 3.728007 1.800815 0.000000 4.185749 2.168931 3.335351 2.877855 5.079002 5.170049 2.714599 1.119370 4.296118 4.203013 2.751021 5.773507 4.693412 5.834658 4.886527 5.832263 5.944977 3.727181 3.049643 2.527517 1.799158 1.792749 0.000000 4.315766 4.445793 2.116723 3.419700 5.027885 4.515523 5.770572 4.455476 1.107806 2.718509 3.488178 4.783746 5.227568 6.058038 4.427178 4.159198 5.613881 6.094171 6.552942 5.996387 5.424190 3.691903 4.700260 0.000000 3.272395 4.366183 2.176003 3.006659 3.930742 3.099996 5.483290 4.938235 1.117656 2.809906 3.160553 3.554290 4.464217 4.826324 3.226521 2.488258 4.129157 5.479149 6.400458 5.779289 5.934220 4.473052 5.257297 1.791875 0.000000 3.444455 3.918014 2.117224 2.643642 4.579403 3.351387 4.936254 4.160313 1.105506 3.412222 2.208884 4.620228 4.975436 5.455447 2.926247 3.256297 4.432658 5.180485 5.889367 4.916991 5.255132 3.794564 4.117517 1.787815 1.797081 0.000000 3.282783 2.519887 2.105280 2.645781 3.049943 4.501755 3.834152 2.954521 3.399857 1.102499 3.673376 3.079113 2.456479 4.089528 5.011640 4.598151 5.295967 4.105065 4.162152 4.681345 3.355521 2.550212 3.966424 3.726905 3.793202 4.214644 0.000000 3.273408 3.716520 2.173185 3.070312 2.977994 4.010716 4.974249 4.371417 2.765207 1.115990 3.975325 2.406533 2.969988 4.017133 4.644154 3.670247 4.838630 4.971075 5.551516 5.724753 5.006053 3.860811 5.196538 3.088697 2.648632 3.791906 1.799745 0.000000 4.285471 3.765915 2.120316 3.430882 4.337268 5.142602 5.226013 3.766314 2.759740 1.108380 4.165565 4.056582 4.052911 5.437524 5.481102 4.941108 6.112342 5.586501 5.672123 5.857849 4.350643 2.895226 4.552800 2.548053 3.219744 3.739438 1.795401 1.793283 0.000000 C7H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(8,9,10)/rA:29NNNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3472574 1.2208809 0.8625138 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= 4851 NPrTT= 23703 LenC2= 4755 LenP2D= 16583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.88D-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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -441.508407339775 -441.578887267248 -0.070479927473 -441.723721389512 -0.144834122264 -441.724371441179 -0.000650051667 -441.727620254158 -0.003248812979 -441.727633071899 -0.000012817741 -441.727639157601 -0.000006085702 -441.727511373263 0.000127784338 -441.727511710996 -0.000000337732 -441.727511714294 -0.000000003299 -441.727511767060 -0.000000052766 -441.727511768390 -0.000000001329 -441.727511768503 -0.000000000113 -441.727511768513 -0.000000000010 -441.727511768508 0.000000000005 -441.727511769 15 4.394156876636e+02 -2.282636039885e+03 7.736068081651e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418808. IVT= 77632 IEndB= 77632 NGot= 402653184 MDV= 356577117 LenX= 356577117 LenY= 356557632 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47349550. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.42D-15 1.11D-09 XBig12= 8.68D+01 2.29D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.42D-15 1.11D-09 XBig12= 6.49D+00 5.12D-01. 87 vectors produced by pass 2 Test12= 4.42D-15 1.11D-09 XBig12= 1.57D-02 1.97D-02. 87 vectors produced by pass 3 Test12= 4.42D-15 1.11D-09 XBig12= 1.74D-06 1.69D-04. 36 vectors produced by pass 4 Test12= 4.42D-15 1.11D-09 XBig12= 7.84D-11 1.15D-06. 3 vectors produced by pass 5 Test12= 4.42D-15 1.11D-09 XBig12= 2.18D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.938 0.165 100.949 -0.383 0.094 88.677 154.512 0.474 150.977 -0.187 0.118 144.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061S 2017-06-12T04:44:02.000+02:00 -13.98005 -13.97561 -13.97552 -9.97012 -9.90717 -9.90635 -9.89893 -9.89801 -9.89365 -9.89310 -0.86442 -0.79866 -0.79736 -0.64123 -0.63638 -0.62622 -0.61620 -0.55192 -0.54624 -0.48849 -0.43695 -0.43252 -0.42713 -0.38976 -0.38729 -0.37277 -0.36543 -0.36237 -0.35531 -0.34484 -0.32948 -0.32381 -0.32163 -0.31753 -0.31601 -0.30825 -0.30462 -0.29890 -0.17918 -0.15450 -0.13477 0.07079 0.08980 0.10100 0.10179 0.11220 0.11637 0.11922 0.12314 0.12559 0.13715 0.14704 0.14978 0.15485 0.16389 0.17048 0.17675 0.18620 0.18850 0.19183 0.21345 0.21532 0.21711 0.23053 0.23238 0.23697 0.24087 0.25449 0.25516 0.25634 0.26985 0.28528 0.30250 0.30465 0.30991 0.32580 0.34483 0.36955 0.37422 0.37573 0.37642 0.39873 0.41561 0.41677 0.42843 0.44813 0.48147 0.49948 0.53200 0.53338 0.61505 0.63164 0.67947 0.68611 0.71515 0.74596 0.84390 0.85849 0.87255 0.88536 0.88663 0.94164 0.95008 0.97482 0.99757 1.00469 1.03310 1.04589 1.04895 1.09536 1.10514 1.11337 1.12664 1.13114 1.14458 1.16097 1.18024 1.18889 1.20073 1.23322 1.24065 1.26991 1.28184 1.31550 1.36529 1.41016 1.56153 1.58374 22.47595 22.55168 22.56449 22.59591 22.62079 22.63099 22.63674 31.51848 31.55869 31.57149 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C H H H H H H H H H H H H H H H H H H H -0.094815 -0.152802 -0.093475 -0.015436 -0.637413 -0.607798 -0.624692 -0.626492 -0.609943 -0.639306 0.201787 0.191836 0.254564 0.212358 0.213552 0.194149 0.216983 0.268308 0.212049 0.183418 0.212241 0.270152 0.183367 0.218629 0.193646 0.214277 0.254964 0.191779 0.214114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.094815 -0.152802 -0.093475 0.186351 0.021345 0.016886 0.039083 0.039268 0.016609 0.021550 0.00000 -3.13543673e-01 -2.76418424e-02 -1.58495371e-01 1.04937950e+02 1.65192397e-01 1.00948658e+02 -3.83006494e-01 9.37812770e-02 8.86771798e+01 -26.1421 -11.6550 -0.0005 0.0005 0.0008 17.0127 35.8107 70.3222 95.3376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8722 69.8010 95.3209 110.0514 150.1812 161.8832 171.2686 178.8011 219.7320 220.7819 232.7294 254.3015 298.2031 325.8938 342.7732 365.6446 371.7028 408.0772 472.7630 504.3902 569.6815 835.6755 843.9469 880.6961 998.8092 1004.4114 1023.4367 1030.8434 1049.6026 1057.2084 1091.9578 1095.3267 1097.0317 1136.8972 1137.5516 1140.4509 1167.2615 1222.2095 1225.3289 1259.4947 1272.2756 1284.7075 1322.3307 1375.0510 1401.7965 1413.9644 1418.5615 1421.5178 1432.7511 1440.6628 1450.7909 1451.9284 1460.2811 1465.9757 1471.9341 1475.5276 1482.4861 1486.8740 1492.5777 1494.9543 1497.7963 1509.0932 2835.3960 2858.9953 2861.7777 2870.5400 2876.2744 2881.6013 2895.6632 2979.6493 2982.7927 2990.8512 2992.0339 3024.7015 3027.9067 3055.6611 3058.7507 3085.9130 3088.9784 3121.1917 3123.4969 2.6309 1.9800 2.2369 2.3483 1.5416 1.1128 1.7078 1.1460 1.2396 1.2320 1.9680 2.4878 1.0507 2.3493 2.9405 2.4377 2.7561 2.5722 3.0257 3.4238 3.6187 4.2835 3.8763 4.4231 2.4210 2.1932 2.2705 1.5023 1.3807 1.4508 1.2344 1.2425 1.2495 1.4182 1.3767 1.4233 3.4492 4.3950 2.9188 2.4497 2.4868 2.6481 1.6441 1.2549 1.1251 1.1361 1.1366 1.1357 1.1391 1.1429 1.0623 1.0564 1.0642 1.0530 1.0821 1.0530 1.0473 1.0531 1.0522 1.0709 1.0542 1.0567 1.0803 1.0576 1.0555 1.0574 1.0532 1.0537 1.0521 1.0780 1.0829 1.0785 1.0825 1.0775 1.0762 1.0973 1.0972 1.0948 1.0945 1.0950 1.0956 0.0017 0.0057 0.0120 0.0168 0.0205 0.0172 0.0295 0.0216 0.0353 0.0354 0.0628 0.0948 0.0550 0.1470 0.2036 0.1920 0.2244 0.2524 0.3984 0.5132 0.6919 1.7625 1.6267 2.0213 1.4230 1.3036 1.4012 0.9405 0.8962 0.9554 0.8672 0.8783 0.8860 1.0800 1.0496 1.0907 2.7689 3.8681 2.5821 2.2896 2.3716 2.5750 1.6938 1.3979 1.3026 1.3383 1.3476 1.3521 1.3777 1.3976 1.3174 1.3121 1.3370 1.3333 1.3814 1.3507 1.3561 1.3717 1.3811 1.4101 1.3934 1.4179 5.1172 5.0932 5.0929 5.1335 5.1335 5.1552 5.1975 5.6390 5.6767 5.6839 5.7098 5.8082 5.8131 6.0363 6.0483 6.1424 6.1530 6.2847 6.2977 1.8709 2.6573 0.5386 0.9560 0.1742 0.4098 3.5481 3.2330 2.6629 1.4075 1.0189 7.4985 0.2306 2.7563 1.6402 0.0261 6.3931 16.5135 4.3867 12.1657 12.2084 16.2269 4.6332 14.6076 164.3159 48.8370 223.8887 1.2717 1.2717 5.3178 1.1203 6.5018 0.6855 5.8063 1.1149 3.0927 3.7061 42.3344 40.7251 14.1181 22.7198 11.6188 40.0782 7.1127 7.4617 1.6453 30.3048 17.0253 15.5355 8.4219 5.9085 0.0477 10.5333 45.8422 12.7221 0.1286 0.2737 6.5920 30.8316 12.1241 18.9689 6.2802 49.7734 48.0938 1.9788 292.8243 195.8159 1.4418 244.5039 179.9423 17.7559 56.7959 21.2719 10.2192 94.6215 23.6970 53.2691 8.9107 17.7905 21.9480 10.4283 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.05 0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.01 0.00 -0.03 0.00 0.13 -0.07 0.02 -0.12 0.10 0.13 0.04 0.03 -0.07 -0.03 0.03 0.07 0.11 0.09 -0.14 -0.12 -0.07 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