Gaussian 09 GINC-KIMIK2075 CBGUSER 000035232 EM64L-G09RevD.01 5-May-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 144.0937 0 1 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17614.inp" -scrdir="/scratch/" chk=000035232.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 000035232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 8 10 10 10 11 11 11 7 11 12 7 8 7 9 8 9 6 9 19 20 21 10 13 14 15 16 17 18 1.4119 1.4294 1.0131 1.3428 1.343 1.3428 1.3427 1.3428 1.3428 1.3744 1.4119 1.013 1.019 1.0193 1.4908 1.0945 1.0943 1.094 1.095 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 7 7 8 6 6 9 5 5 20 1 1 2 2 2 4 3 3 4 8 8 8 13 13 14 1 1 1 16 16 17 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 12 12 8 9 9 9 19 19 20 21 21 2 3 3 4 10 10 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 122.8437 117.0275 120.1287 113.369 113.3689 113.3682 121.7116 118.9672 117.0405 108.5895 108.6607 106.0032 116.6726 116.697 126.6304 126.6264 116.6885 116.685 126.6371 116.6812 116.6816 111.1628 110.4215 109.7732 108.0878 108.5502 108.7813 111.2655 109.8338 111.2652 107.6537 109.0237 107.6642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 7 7 7 12 12 12 8 8 7 7 9 9 7 7 9 9 8 8 9 9 19 19 6 6 19 19 2 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 7 7 8 8 7 7 9 9 8 8 9 9 6 6 6 6 9 9 9 9 10 10 10 10 10 10 2 3 2 3 16 17 18 16 17 18 1 3 4 10 1 2 4 5 2 10 3 5 20 21 20 21 3 4 3 4 13 14 15 13 14 15 179.9247 0.0041 -0.0045 -179.9252 -60.8693 -179.9681 60.9201 119.0578 -0.041 -119.1528 -179.9147 -0.0031 0.0002 179.9179 179.919 0.0074 -0.0099 -179.9254 -0.0023 -179.9199 0.0076 179.9231 -156.7502 88.3779 40.9124 -73.9595 13.8001 -166.1241 176.4606 -3.4635 -162.9073 -42.9475 76.9811 17.0187 136.9785 -103.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3563 LenP2D= 12461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.72D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00858 0.01148 0.01311 0.01438 0.01535 0.01620 0.02210 0.02407 0.02447 0.02458 0.03213 0.04594 0.04859 0.07337 0.07496 0.07559 0.07752 0.14235 0.15580 0.15983 0.16000 0.16015 0.16044 0.16083 0.16348 0.16544 0.16661 0.21575 0.22007 0.23893 0.24604 0.25007 0.25125 0.25310 0.25874 0.33754 0.34245 0.34267 0.34276 0.34298 0.34361 0.34448 0.38633 0.40176 0.43366 0.44299 0.45006 0.45440 0.45593 0.48180 0.51732 0.51899 0.54573 0.56663 0.56997 0.64917 RFO step: Lambda=-2.41121226D-07. 1 2 3 0.00117986 0.00000255 0.00000000 0.00002259 0.00002253 0.00002253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.58750 2.76658 1.92773 2.61324 2.58423 2.59711 2.58649 2.58471 2.60986 2.67299 2.60528 1.92765 1.94673 1.94661 2.84744 2.07892 2.08421 2.08981 2.08840 2.08323 2.08824 2.15798 2.01150 2.11371 2.00745 1.98180 1.99997 2.17312 2.05138 2.05867 1.93172 1.93136 1.92172 2.02754 2.06352 2.19212 2.18086 2.04712 2.05514 2.20418 2.06089 2.01812 1.92341 1.92516 1.91903 1.92660 1.89933 1.86941 1.94112 1.89968 1.94068 1.90238 1.87686 1.90244 3.14087 0.00012 -0.00055 -3.14130 -1.05160 3.13547 1.03956 2.08982 -0.00630 -2.10221 3.13986 -0.00264 0.00311 -3.12558 -3.14114 0.00138 -0.00042 -3.14045 -0.00228 3.12636 0.00084 3.14090 -1.06348 1.07184 2.07044 -2.07743 -0.00290 3.14009 -3.13680 0.00619 -2.92357 -0.79189 1.26597 0.22998 2.36165 -1.86368 0.00000 -0.00001 -0.00001 0.00011 -0.00012 -0.00013 0.00006 0.00002 -0.00009 -0.00015 -0.00004 0.00000 -0.00014 -0.00012 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00005 0.00005 -0.00005 0.00003 0.00002 0.00005 0.00001 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00025 -0.00031 -0.00026 0.00026 0.00009 -0.00027 0.00029 -0.00003 0.00000 -0.00039 -0.00024 0.00000 -0.00004 0.00000 -0.00002 -0.00003 -0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00016 -0.00011 0.00002 0.00001 -0.00046 0.00009 -0.00040 -0.00043 0.00024 -0.00026 0.00011 0.00015 0.00010 0.00010 -0.00020 -0.00001 -0.00006 0.00008 -0.00005 0.00006 -0.00003 0.00001 0.00008 -0.00007 -0.00008 0.00001 -0.00009 0.00014 -0.00004 0.00006 -0.00065 -0.00013 0.00023 0.00075 0.00109 0.00096 0.00093 0.00016 0.00003 0.00000 0.00034 -0.00022 -0.00002 -0.00049 -0.00004 0.00053 -0.00066 -0.00058 -0.00009 0.00039 0.00046 0.00039 -0.00267 -0.00294 0.00213 0.00185 0.00197 0.00204 -0.00288 -0.00281 -0.00066 -0.00064 -0.00071 -0.00111 -0.00108 -0.00115 -0.00002 0.00001 0.00001 0.00014 -0.00003 -0.00012 0.00006 0.00007 -0.00007 -0.00035 -0.00010 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00005 0.00004 -0.00008 -0.00012 0.00026 -0.00013 0.00035 0.00056 0.00047 -0.00003 0.00012 -0.00009 0.00002 0.00006 -0.00009 0.00007 -0.00015 0.00008 -0.00004 -0.00003 0.00004 -0.00002 0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00007 -0.00036 0.00034 -0.00009 0.00055 0.00054 0.00055 0.00026 0.00026 0.00026 -0.00006 0.00040 -0.00042 0.00008 0.00032 -0.00015 -0.00012 -0.00026 0.00019 -0.00031 0.00010 0.00024 -0.00130 -0.00008 0.00076 0.00199 0.00096 0.00083 -0.00112 -0.00125 -0.00111 -0.00117 -0.00118 -0.00066 -0.00072 -0.00072 0.00002 -0.00001 -0.00002 0.00039 -0.00033 -0.00037 0.00032 0.00016 -0.00033 -0.00006 -0.00013 0.00003 -0.00040 -0.00025 0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00011 -0.00006 -0.00006 0.00002 -0.00008 0.00008 -0.00006 0.00013 0.00071 -0.00029 0.00023 0.00006 0.00012 0.00016 -0.00028 0.00006 -0.00021 0.00016 -0.00008 0.00003 0.00001 -0.00001 0.00013 -0.00008 -0.00011 0.00001 -0.00008 0.00016 -0.00002 0.00006 -0.00058 -0.00049 0.00057 0.00066 0.00164 0.00150 0.00147 0.00042 0.00029 0.00026 0.00028 0.00018 -0.00043 -0.00041 0.00027 0.00037 -0.00077 -0.00084 0.00010 0.00008 0.00056 0.00062 -0.00398 -0.00303 0.00290 0.00385 0.00292 0.00286 -0.00399 -0.00405 -0.00178 -0.00182 -0.00189 -0.00176 -0.00180 -0.00187 2.58752 2.76657 1.92772 2.61363 2.58389 2.59674 2.58681 2.58487 2.60953 2.67293 2.60516 1.92768 1.94634 1.94636 2.84744 2.07888 2.08422 2.08979 2.08836 2.08318 2.08823 2.15796 2.01150 2.11373 2.00734 1.98173 1.99990 2.17314 2.05130 2.05875 1.93166 1.93149 1.92243 2.02725 2.06375 2.19218 2.18098 2.04728 2.05486 2.20423 2.06068 2.01828 1.92333 1.92520 1.91904 1.92660 1.89946 1.86933 1.94100 1.89970 1.94060 1.90254 1.87684 1.90249 3.14029 -0.00037 0.00002 -3.14065 -1.04996 3.13697 1.04104 2.09024 -0.00601 -2.10195 3.14014 -0.00246 0.00267 -3.12600 -3.14086 0.00175 -0.00120 -3.14129 -0.00218 3.12644 0.00140 3.14152 -1.06746 1.06880 2.07334 -2.07358 0.00002 -3.14023 -3.14079 0.00215 -2.92534 -0.79371 1.26408 0.22822 2.35985 -1.86555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000040 0.003612 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.234035e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 8 10 10 10 11 11 11 7 11 12 7 8 7 9 8 9 6 9 19 20 21 10 13 14 15 16 17 18 1.3692 1.464 1.0201 1.3829 1.3675 1.3743 1.3687 1.3678 1.3811 1.4145 1.3787 1.0201 1.0302 1.0301 1.5068 1.1001 1.1029 1.1059 1.1051 1.1024 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 11 7 7 8 6 6 9 5 5 20 1 1 2 2 2 4 3 3 4 8 8 8 13 13 14 1 1 1 16 16 17 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 12 12 8 9 9 9 19 19 20 21 21 2 3 3 4 10 10 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 123.6429 115.2504 121.1068 115.0182 113.5486 114.5896 124.5105 117.5352 117.953 110.6795 110.6586 110.1067 116.1695 118.231 125.5995 124.954 117.2911 117.751 126.29 118.0802 115.6298 110.2034 110.3037 109.9523 110.3863 108.8237 107.1094 111.2178 108.8437 111.1928 108.9986 107.5363 109.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 12 12 7 7 7 12 12 12 8 8 7 7 9 9 7 7 9 9 8 8 9 9 19 19 6 6 19 19 2 2 2 4 4 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 7 7 8 8 7 7 9 9 8 8 9 9 6 6 6 6 9 9 9 9 10 10 10 10 10 2 3 2 3 16 17 18 16 17 18 1 3 4 10 1 2 4 5 2 10 3 5 20 21 20 21 3 4 3 4 13 14 15 13 14 179.9589 0.0069 -0.0315 -179.9835 -60.252 179.6493 59.5625 119.7378 -0.3609 -120.4477 179.9009 -0.1511 0.1779 -179.0828 -179.9738 0.0791 -0.0242 -179.9346 -0.1307 179.127 0.0482 179.9605 -60.9331 61.4116 118.6275 -119.0277 -0.1662 -180.0861 -179.7252 0.3549 -167.5079 -45.372 72.5346 13.1767 135.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0937 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344856 0.000000 2.345214 2.399550 0.000000 4.093027 2.399659 2.399578 0.000000 4.689744 4.092939 2.344960 2.345015 0.000000 4.942114 4.955111 2.752181 3.608781 1.374434 0.000000 1.411851 1.342766 1.342825 2.681176 3.538055 4.087278 0.000000 3.538148 1.342996 2.681161 1.342764 3.538038 4.669234 2.244381 0.000000 3.538144 2.681070 1.342742 1.342801 1.411869 2.433617 2.244216 2.244206 0.000000 4.758210 2.413417 4.171955 2.413179 4.758131 5.994230 3.613177 1.490795 3.613011 0.000000 1.429394 3.680621 2.790377 5.014308 4.970294 4.827384 2.495098 4.739202 4.131612 6.069487 0.000000 1.013125 2.492794 3.247659 4.641889 5.566996 5.916290 2.078397 3.822091 4.319640 4.804801 2.126823 0.000000 5.628860 3.319468 4.679548 2.516790 4.746644 6.049953 4.376753 2.144452 3.843789 1.094544 6.866370 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15909 0.83126 0.82056 0.69085 0.95669 0.96827 1.19964 0.05658 0.17765 0.48035 1.15964 0.83038 0.88398 0.70462 0.94731 1.11297 0.91928 -0.07333 0.26047 0.30654 1.15960 0.83041 0.88337 0.69383 1.13929 0.92279 0.92642 0.25058 -0.09892 0.30899 1.15964 0.83039 0.88405 0.70081 1.00730 1.05213 0.92044 0.06037 0.14656 0.31222 1.15909 0.83126 0.82463 0.69049 0.90570 0.96887 1.23578 0.05272 0.20290 0.49282 1.15943 0.83091 0.85961 0.78374 0.93272 1.11326 0.99519 0.24205 0.35188 0.18991 1.17437 0.81426 0.78390 0.22241 0.89149 0.88077 0.78690 0.12596 0.10742 0.19249 1.17444 0.81412 0.78658 0.29633 0.94430 0.87116 0.73347 -0.04922 0.16556 0.20543 1.17436 0.81425 0.78446 0.23003 0.90411 0.86650 0.78780 0.20530 0.03263 0.18906 1.17415 0.81426 0.72957 0.68742 0.87494 0.95037 0.93274 0.15532 0.22078 0.21649 1.17419 0.81443 0.73626 0.66881 0.78364 0.96160 0.97014 0.08074 0.18953 0.23907 0.49512 0.18534 0.51085 0.24787 0.50999 0.25234 0.50976 0.25010 0.51401 0.24245 0.51636 0.27680 0.51360 0.23758 0.49988 0.19576 0.51018 0.21276 0.51078 0.21731 1.2759 -1.6924 1.1150 2.3949 -63.8399 -44.6010 -64.8244 0.1818 1.9988 -2.9067 -6.0848 13.1541 -7.0693 0.1818 1.9988 -2.9067 -9.1480 -55.4820 -0.0298 40.8625 10.7244 2.8973 0.0093 -4.6484 6.5495 -4.3954 -1249.1004 -788.2536 -80.8744 4.8187 5.3628 -46.0642 -5.6449 4.0181 -3.8048 -357.2305 -218.8132 -206.2742 -9.3157 8.8776 -14.8943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336094 0.000000 2.354553 2.452299 0.000000 4.108032 2.425717 2.453237 0.000000 4.706794 4.107478 2.355948 2.335653 0.000000 5.053156 5.064918 2.824620 3.677760 1.414486 0.000000 1.369248 1.382870 1.374333 2.739145 3.566507 4.194872 0.000000 3.559650 1.367514 2.763903 1.367767 3.559337 4.782626 2.319899 0.000000 3.557534 2.729272 1.368709 1.381080 1.378657 2.472073 2.294608 2.313060 0.000000 4.791664 2.455633 4.270610 2.461811 4.797388 6.120506 3.702118 1.506800 3.700713 0.000000 1.464009 3.719741 2.830439 5.086244 5.048846 4.980424 2.497861 4.816758 4.196275 6.154954 0.000000 1.020111 2.435201 3.252132 4.620490 5.563814 6.022323 2.026606 3.792703 4.320826 4.780531 2.174186 0.000000 5.666920 3.363303 4.768039 2.542846 4.765019 6.160039 4.464946 2.150736 3.912871 1.100119 6.958549 5.761943 0.000000 4.895233 2.667135 4.770619 3.270791 5.559532 6.831336 3.994473 2.154112 4.393647 1.102917 6.311730 4.709678 1.808871 0.000000 5.080173 2.846974 4.754422 3.102891 5.363446 6.657330 4.100972 2.151895 4.268442 1.105880 6.458398 4.975754 1.793968 1.776810 0.000000 2.129726 4.116963 2.843863 5.165548 4.838755 4.620041 2.841326 5.072112 4.155375 6.464154 1.105132 2.904092 7.163245 6.593878 6.929078 0.000000 2.097894 4.428786 3.905843 6.069558 6.150060 6.058619 3.378738 5.648780 5.262876 6.882905 1.102399 2.353242 7.763472 6.926558 7.121871 1.797170 0.000000 2.129354 4.114395 2.834730 5.157901 4.828479 4.608296 2.836593 5.066745 4.145990 6.454376 1.105049 2.907068 7.208401 6.779474 6.658333 1.782802 1.797136 0.000000 5.585992 4.656722 3.271357 2.478222 1.020070 2.091740 4.357266 3.835067 2.063894 4.834061 6.033040 6.382183 4.573250 5.663532 5.406171 5.832625 7.130811 5.821114 0.000000 4.858833 5.135287 2.825403 4.038572 2.022665 1.030167 4.151325 5.013933 2.775963 6.396906 4.645004 5.842183 6.554178 7.144810 6.791865 4.434830 5.686667 4.069413 2.764823 0.000000 4.862810 5.138205 2.828915 4.040611 2.022371 1.030102 4.154985 5.016814 2.778514 6.404780 4.649028 5.846070 6.503560 6.978526 7.043073 4.084082 5.692540 4.426445 2.766483 1.688773 0.000000 1.1348042 1.0909277 0.5619446 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3557 LenP2D= 12438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.93D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -524.110319871189 -524.153821467505 -0.043501596316 -524.318887613998 -0.165066146493 -524.324039173603 -0.005151559605 -524.332637427805 -0.008598254202 -524.333846928950 -0.001209501144 -524.333893768777 -0.000046839828 -524.333900896896 -0.000007128119 -524.333901800828 -0.000000903932 -524.333887799109 0.000014001719 -524.333887905787 -0.000000106678 -524.333887904882 0.000000000905 -524.333887954435 -0.000000049553 -524.333887956787 -0.000000002352 -524.333887957013 -0.000000000226 -524.333887957020 -0.000000000007 -524.333887957028 -0.000000000008 -524.333887957 17 5.227015474911e+02 -2.459393783284e+03 7.945142588114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01964252e-01 -6.65855376e-01 4.38663915e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.035475548 -0.018948150 0.000128668 -0.014967947 0.016493444 0.000918437 0.016857124 -0.003069597 0.002094731 -0.013814310 -0.017061890 -0.000851434 -0.039431849 0.030401301 -0.006826495 0.024082017 -0.015870739 0.007552746 0.050087548 0.045501308 -0.000318943 -0.032845313 0.006728492 0.002306985 0.036458221 -0.045299995 -0.006384339 -0.007872772 -0.001476354 0.004739791 0.015533434 -0.000293783 -0.000348153 -0.006489390 0.002769907 0.000067506 -0.000678527 -0.005059342 -0.000992126 -0.000770760 0.006693203 0.000982806 -0.003613159 0.003827930 -0.005730675 0.003927372 -0.006177687 0.003119827 0.001356129 0.006647169 0.000170174 0.003749501 -0.006068378 -0.003573649 -0.014870874 -0.002045093 0.000776721 0.008748754 -0.003030613 -0.013714675 0.010030347 0.005338866 0.015882096 0.050087548 0.016429929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -524.361641589283 -524.361732032262 -0.000090442979 -524.361732810472 -0.000000778211 -524.361714762240 0.000018048233 -524.361713725337 0.000001036903 -524.361715083017 -0.000001357680 -524.361715074223 0.000000008794 -524.361715093396 -0.000000019174 -524.361715094949 -0.000000001553 -524.361715094972 -0.000000000023 -524.361715094969 0.000000000003 -524.361715095 11 5.220300630019e+02 -2.445114424786e+03 7.876353405237e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -14.045912 -14.028365 -14.018892 -13.994298 -13.987598 -13.986338 -10.003396 -10.002036 -9.972912 -9.933293 -9.884338 -0.946937 -0.908825 -0.865211 -0.815514 -0.795409 -0.726111 -0.670149 -0.645560 -0.597387 -0.553564 -0.513780 -0.504046 -0.461446 -0.457000 -0.433887 -0.420488 -0.414009 -0.387534 -0.363850 -0.356768 -0.354956 -0.338148 -0.316105 -0.302054 -0.271932 -0.216454 -0.212893 -0.204709 -0.203155 -0.198530 -0.049131 -0.034942 0.055351 0.063508 0.079779 0.087213 0.094162 0.113495 0.120652 0.131489 0.144858 0.151120 0.167433 0.176372 0.177164 0.186615 0.195912 0.204691 0.218890 0.225558 0.251801 0.258137 0.263500 0.280018 0.283250 0.301064 0.305544 0.319508 0.338116 0.363730 0.366153 0.373485 0.385134 0.406377 0.421708 0.424781 0.437026 0.457081 0.487117 0.493859 0.499636 0.538346 0.553224 0.554773 0.580657 0.597797 0.613924 0.616097 0.629486 0.673055 0.695749 0.708087 0.715625 0.768355 0.781956 0.811473 0.852278 0.864773 0.881019 0.892111 0.918787 0.937357 0.953278 0.997321 1.052487 1.058673 1.067542 1.080396 1.124706 1.165673 1.192190 1.279150 1.294308 1.346409 1.398659 1.405688 1.487533 1.496940 22.413179 22.457282 22.460848 22.539911 22.639737 31.408202 31.469935 31.476488 31.513625 31.548010 31.564154 22.046858 22.045888 22.050480 22.045701 22.045601 22.045575 15.957300 15.956569 15.957280 15.958469 15.955019 1.827764 1.942119 1.924411 2.087497 2.070944 2.016598 1.584471 1.559321 1.707037 1.739042 1.548186 1.586412 1.301770 1.702747 1.703339 1.597950 1.106408 1.050952 1.329956 1.105916 1.318482 1.144480 1.362885 1.996618 1.445476 1.768090 1.770883 1.917970 1.917959 1.814608 1.857379 1.945161 1.596963 1.337325 2.240883 1.569528 1.290069 1.253976 1.216159 1.952224 1.372546 0.933641 1.587307 1.154713 1.023934 1.471392 1.560027 1.852105 1.997574 1.284112 1.298184 1.216086 1.422464 1.349288 2.291403 2.141262 1.910971 1.729562 2.217872 1.560675 1.465560 2.617015 1.546889 1.456001 2.694093 2.534368 2.427976 2.430924 2.171870 3.334007 1.836699 1.972005 2.678346 3.325120 2.308683 2.094639 2.381397 2.116559 1.941695 1.948118 2.177778 2.412465 2.176080 2.396269 2.518116 2.697768 2.747190 2.699655 2.917296 2.922514 3.061477 2.720207 3.295402 2.527410 2.505007 2.597312 2.583575 2.559551 2.754943 2.706595 2.737181 2.591509 3.583391 3.779543 4.054569 3.571495 4.137328 3.914838 57.397555 57.400299 57.406491 57.392343 57.386841 80.090682 80.059108 80.066845 80.075659 80.070201 80.070689 5.220300630019D+02 PT1822.100S Fri May 5 18:25:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N N C C C C C H H H H H H H H H H -0.340940 -0.051863 -0.016358 -0.073911 -0.364272 -0.458715 0.020042 0.057823 0.011502 -0.756042 -0.618423 0.319540 0.241286 0.237670 0.240144 0.243539 0.206832 0.248820 0.304362 0.277058 0.271907 0.00000 -13.98634 -10.00340 -10.00204 -9.97291 -9.93329 -9.88434 -0.94694 -0.90883 -0.86521 -0.81551 -0.79541 -0.72611 -0.67015 -0.64556 -0.59739 -0.55356 -0.51378 -0.50405 -0.46145 -0.45700 -0.43389 -0.42049 -0.41401 -0.38753 -0.36385 -0.35677 -0.35496 -0.33815 -0.31611 -0.30205 -0.27193 -0.21645 -0.21289 -0.20471 -0.20315 -0.19853 -0.04913 -0.03494 0.05535 0.06351 0.07978 0.08721 0.09416 0.11349 0.12065 0.13149 0.14486 0.15112 0.16743 0.17637 0.17716 0.18661 0.19591 0.20469 0.21889 0.22556 0.25180 0.25814 0.26350 0.28002 0.28325 0.30106 0.30554 0.31951 0.33812 0.36373 0.36615 0.37348 0.38513 0.40638 0.42171 0.42478 0.43703 0.45708 0.48712 0.49386 0.49964 0.53835 0.55322 0.55477 0.58066 0.59780 0.61392 0.61610 0.62949 0.67305 0.69575 0.70809 0.71563 0.76835 0.78196 0.81147 0.85228 0.86477 0.88102 0.89211 0.91879 0.93736 0.95328 0.99732 1.05249 1.05867 1.06754 1.08040 1.12471 1.16567 1.19219 1.27915 1.29431 1.34641 1.39866 1.40569 1.48753 1.49694 22.41318 22.45728 22.46085 22.53991 22.63974 31.40820 31.46993 31.47649 31.51363 31.54801 31.56415 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 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 -14.04591 -14.02836 -14.01889 -13.99430 -13.98760 -13.98634 -10.00340 -10.00204 -9.97291 -9.93329 -9.88434 -0.94694 -0.90883 -0.86521 -0.81551 -0.79541 -0.72611 -0.67015 -0.64556 -0.59739 -0.55356 -0.51378 -0.50405 -0.46145 -0.45700 -0.43389 -0.42049 -0.41401 -0.38753 -0.36385 -0.35677 -0.35496 -0.33815 -0.31611 -0.30205 -0.27193 -0.21645 -0.21289 -0.20471 -0.20315 -0.19853 -0.04913 -0.03494 0.05535 0.06351 0.07978 0.08721 0.09416 0.11349 0.12065 0.13149 0.14486 0.15112 0.16743 0.17637 0.17716 0.18661 0.19591 0.20469 0.21889 0.22556 0.25180 0.25814 0.26350 0.28002 0.28325 0.30106 0.30554 0.31951 0.33812 0.36373 0.36615 0.37348 0.38513 0.40638 0.42171 0.42478 0.43703 0.45708 0.48712 0.49386 0.49964 0.53835 0.55322 0.55477 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15909 0.83125 0.82157 0.69618 0.95545 0.97757 1.19250 0.06365 0.17049 0.46778 1.15972 0.83037 0.88266 0.73531 0.91697 1.10596 0.92098 -0.05774 0.28844 0.32305 1.15965 0.83044 0.87810 0.71346 1.11190 0.90951 0.94032 0.28488 -0.05989 0.34299 1.15973 0.83035 0.88461 0.73275 0.98650 1.03608 0.91810 0.08627 0.15028 0.32416 1.15911 0.83126 0.82333 0.69564 0.90464 0.97050 1.22647 0.09057 0.16731 0.47327 1.15940 0.83105 0.84962 0.76690 0.81026 1.24890 0.97519 0.11561 0.56039 0.19019 1.17443 0.81429 0.78510 0.22799 0.88383 0.87369 0.77798 0.10386 0.10308 0.19190 1.17453 0.81415 0.78768 0.31837 0.93017 0.85639 0.72241 -0.05557 0.15058 0.21013 1.17443 0.81425 0.78615 0.22702 0.88987 0.87086 0.77492 0.22785 0.01769 0.19541 1.17418 0.81430 0.72780 0.70467 0.86477 0.94706 0.92836 0.15266 0.22066 0.21409 1.17425 0.81444 0.73509 0.68131 0.76323 0.95909 0.96359 0.08306 0.20096 0.22933 0.48946 0.18105 0.50763 0.24903 0.50597 0.25679 0.50479 0.25795 0.50957 0.24648 0.51232 0.27499 0.50952 0.24639 0.48806 0.17157 0.49810 0.20256 0.49812 0.20230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N N C C C C C H H H H H H H H H H -0.335533 -0.105717 -0.111345 -0.108832 -0.342080 -0.507509 0.063851 0.091160 0.021553 -0.748551 -0.604343 0.329491 0.243342 0.237239 0.237255 0.243951 0.212686 0.244091 0.340368 0.299337 0.299587 0.00000 9.33766930e-01 6.47524371e-01 -4.21711966e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3734 1.6458 -0.1072 2.8902 -57.3781 -63.5123 -64.9471 4.3740 0.1683 0.0275 4.5677 -1.5665 -3.0012 4.3740 0.1683 0.0275 12.0755 50.5066 -10.2964 8.0746 17.0429 -3.9488 3.1193 -0.2601 -4.5190 0.2753 -1221.5265 -1202.7712 -82.7821 -10.5353 -1.2896 133.0354 24.9677 0.5396 19.1165 -403.7066 -223.0894 -210.0618 6.3381 -8.3417 -15.8895 0 -524.3617151 6.005E-9 7.007E-5 3.3959962,-1.1646584,-2.2313379,3.2519481,0.1251155,0.0204491 C01 [X(C5H10N6)] 0.9337669 0.6475244 -0.0421712 @ -0.000018338 0.000013906 -0.000024878 -0.000196626 -0.000013702 -0.000023966 0.000011101 0.000149692 0.000036025 0.000041826 -0.000063108 0.000016482 0.000142791 0.000017111 -0.000124526 0.000045231 0.000120536 -0.000022245 0.000167870 -0.000210279 0.000005725 0.000135363 0.000136833 0.000022899 -0.000145285 -0.000034001 -0.000017813 -0.000008465 -0.000033500 -0.000008445 0.000041289 0.000025450 0.000019201 0.000009230 -0.000003156 0.000005493 0.000013941 0.000005533 -0.000007366 0.000002483 -0.000004140 0.000001325 0.000006155 0.000016588 0.000011330 -0.000019916 -0.000010498 -0.000012167 -0.000013761 -0.000012613 0.000004388 -0.000015631 0.000002715 0.000004628 0.000004808 -0.000007357 0.000076715 -0.000101054 -0.000031672 0.000103056 -0.000103012 -0.000064340 -0.000065862 144.0937 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035232 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0937 0 1 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29008.inp" -scrdir="/scratch/" chk=000035232-Freq.chk nprocshared=8 mem=31GB #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 000035232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000199 0.000072 0.166452 0.037748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.219921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.0872921599 130 304 130 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 21 21 21 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 0 144.0937 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336094 0.000000 2.354553 2.452299 0.000000 4.108032 2.425716 2.453238 0.000000 4.706795 4.107478 2.355948 2.335653 0.000000 5.053156 5.064918 2.824620 3.677759 1.414486 0.000000 1.369248 1.382870 1.374333 2.739145 3.566507 4.194872 0.000000 3.559651 1.367514 2.763904 1.367767 3.559338 4.782625 2.319900 0.000000 3.557534 2.729272 1.368709 1.381080 1.378657 2.472072 2.294608 2.313061 0.000000 4.791664 2.455633 4.270610 2.461812 4.797388 6.120506 3.702118 1.506800 3.700713 0.000000 1.464009 3.719742 2.830438 5.086244 5.048846 4.980424 2.497861 4.816759 4.196275 6.154955 0.000000 1.020111 2.435201 3.252132 4.620490 5.563814 6.022323 2.026606 3.792703 4.320826 4.780531 2.174186 0.000000 5.666921 3.363303 4.768040 2.542847 4.765019 6.160039 4.464947 2.150736 3.912872 1.100119 6.958550 5.761944 0.000000 4.895234 2.667135 4.770620 3.270791 5.559532 6.831336 3.994473 2.154112 4.393647 1.102916 6.311731 4.709678 1.808871 0.000000 5.080174 2.846975 4.754423 3.102892 5.363447 6.657330 4.100973 2.151895 4.268443 1.105881 6.458399 4.975754 1.793969 1.776810 0.000000 2.129726 4.116963 2.843863 5.165547 4.838755 4.620041 2.841326 5.072112 4.155374 6.464155 1.105131 2.904092 7.163246 6.593879 6.929078 0.000000 2.097894 4.428787 3.905843 6.069558 6.150060 6.058619 3.378738 5.648781 5.262876 6.882906 1.102399 2.353242 7.763473 6.926558 7.121872 1.797170 0.000000 2.129354 4.114395 2.834729 5.157901 4.828479 4.608296 2.836592 5.066745 4.145989 6.454376 1.105049 2.907067 7.208401 6.779474 6.658333 1.782801 1.797136 0.000000 5.585992 4.656722 3.271358 2.478222 1.020070 2.091740 4.357266 3.835067 2.063894 4.834061 6.033040 6.382183 4.573249 5.663531 5.406171 5.832624 7.130811 5.821113 0.000000 4.858834 5.135287 2.825403 4.038572 2.022665 1.030167 4.151326 5.013933 2.775963 6.396906 4.645004 5.842183 6.554178 7.144810 6.791865 4.434830 5.686668 4.069413 2.764822 0.000000 4.862811 5.138205 2.828915 4.040610 2.022370 1.030102 4.154985 5.016813 2.778513 6.404780 4.649027 5.846070 6.503560 6.978526 7.043073 4.084082 5.692540 4.426444 2.766483 1.688773 0.000000 C5H10N6 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 0 144.0937 AuxInfo=1/0/N:10,11,8,7,9,6,1,2,4,3,5/CRV:3.3,4.3,5.3,8.2,9.2,10.2/rA:21NN2N2N2NNC3C3C3CCHHHHHHHHHH/rB:;;;;s5;s1s2s3;s2s4;s3s4s5;s8;s1;s1;s10;s10;s10;s11;s11;s11;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1348042 1.0909276 0.5619446 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= 3741 NPrTT= 19176 LenC2= 3557 LenP2D= 12438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.93D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -524.158497334687 -524.188491367543 -0.029994032855 -524.340366349910 -0.151874982367 -524.343807029639 -0.003440679729 -524.360401767763 -0.016594738124 -524.361558032832 -0.001156265069 -524.361629571585 -0.000071538752 -524.361642597166 -0.000013025581 -524.361644063452 -0.000001466286 -524.361708604533 -0.000064541081 -524.361708682462 -0.000000077930 -524.361708737723 -0.000000055261 -524.361708793652 -0.000000055930 -524.361708798598 -0.000000004945 -524.361708799253 -0.000000000655 -524.361708799277 -0.000000000024 -524.361708799296 -0.000000000019 -524.361708799 17 5.220300703591e+02 -2.445114321779e+03 7.876352504603e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387160. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.60D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 9.26D+01 2.12D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 3.89D-01 8.72D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 1.84D-04 1.48D-03. 43 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 3.81D-08 1.96D-05. 8 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 3.32D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 4.03D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.660 -1.561 121.595 -0.434 -0.070 54.990 210.486 -6.720 244.066 -0.615 -0.122 85.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.700S Sun May 7 02:27:06 2017 -14.04592 -14.02836 -14.01890 -13.99431 -13.98760 -13.98634 -10.00339 -10.00204 -9.97291 -9.93329 -9.88434 -0.94694 -0.90883 -0.86521 -0.81552 -0.79541 -0.72611 -0.67015 -0.64556 -0.59739 -0.55356 -0.51378 -0.50405 -0.46145 -0.45700 -0.43389 -0.42049 -0.41401 -0.38753 -0.36385 -0.35677 -0.35496 -0.33815 -0.31611 -0.30205 -0.27194 -0.21646 -0.21290 -0.20471 -0.20316 -0.19853 -0.04913 -0.03495 0.05535 0.06351 0.07979 0.08721 0.09416 0.11349 0.12065 0.13149 0.14486 0.15115 0.16744 0.17638 0.17717 0.18662 0.19594 0.20470 0.21889 0.22559 0.25182 0.25818 0.26351 0.28006 0.28328 0.30107 0.30554 0.31951 0.33812 0.36373 0.36615 0.37350 0.38514 0.40637 0.42171 0.42478 0.43703 0.45707 0.48711 0.49388 0.49962 0.53834 0.55323 0.55477 0.58068 0.59779 0.61393 0.61611 0.62948 0.67306 0.69572 0.70808 0.71565 0.76835 0.78196 0.81148 0.85227 0.86476 0.88101 0.89211 0.91878 0.93736 0.95328 0.99732 1.05249 1.05866 1.06754 1.08040 1.12470 1.16567 1.19219 1.27916 1.29430 1.34642 1.39866 1.40569 1.48752 1.49694 22.41318 22.45728 22.46085 22.53992 22.63974 31.40820 31.46993 31.47649 31.51363 31.54800 31.56415 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 N N N N N N C C C C C H H H H H H H H H H -0.335529 -0.105829 -0.111435 -0.108893 -0.342025 -0.507527 0.064025 0.091252 0.021509 -0.748553 -0.604299 0.329487 0.243340 0.237236 0.237244 0.243943 0.212663 0.244088 0.340369 0.299344 0.299592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N N C C C C C -0.006043 -0.105829 -0.111435 -0.108893 -0.001657 0.091408 0.064025 0.091252 0.021509 -0.030733 0.096395 0.00000 8.99636841e-01 -6.94898096e-01 2.48233964e-02 1.24659548e+02 -1.56065753e+00 1.21594893e+02 -4.34470796e-01 -6.98306231e-02 5.49899799e+01 -21.5766 -6.9810 -6.2870 -0.0003 0.0004 0.0005 5.9081 70.6866 95.7581 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 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