Gaussian 09 GINC-KIMIK2030 CBGUSER 000267954 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1212999999999 0 1 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2501.inp" -scrdir="/scratch/" chk=000267954.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 16 16 16 15 7 7 5 8 15 13 15 16 21 12 9 10 11 13 12 17 14 18 14 19 20 22 23 24 1.2166 1.2204 1.2186 1.3776 1.4217 1.466 1.3415 1.3776 1.4775 1.0197 1.4868 1.4336 1.4048 1.4048 1.4527 1.3891 1.1005 1.3839 1.0896 1.4221 1.0809 1.0961 1.1092 1.1042 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 15 15 16 2 2 3 4 4 9 8 8 11 8 8 12 9 9 14 7 7 10 5 5 9 11 11 12 1 1 4 6 6 6 22 22 23 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 15 13 16 21 21 3 12 12 9 10 10 11 13 13 12 17 17 14 18 18 10 14 14 9 19 19 12 20 20 4 6 6 22 23 24 23 24 24 110.2562 123.8376 125.9062 108.3303 119.6066 122.51 117.8834 124.9265 117.415 117.6586 105.9415 131.8513 122.2073 119.9521 105.1697 134.8782 115.8237 121.3126 122.8637 118.3823 120.2695 121.3482 118.8946 118.007 123.0984 110.3024 123.1299 126.5677 120.5363 120.947 118.5167 117.8582 126.4364 115.7054 111.3129 110.3319 110.3267 107.8164 107.8191 109.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 5 5 15 15 5 5 8 8 4 4 16 16 21 21 15 15 15 21 21 21 2 2 3 3 4 4 10 10 4 4 9 9 8 8 13 13 8 8 11 11 8 8 17 17 9 9 18 18 7 7 10 10 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 8 8 8 8 15 15 15 15 13 13 15 15 15 15 16 16 16 16 16 16 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 13 13 9 10 9 10 1 6 1 6 9 19 1 4 1 4 22 23 24 22 23 24 10 14 10 14 11 13 11 13 12 17 12 17 14 18 14 18 5 19 5 19 7 14 7 14 12 20 12 20 11 20 11 20 0.0143 -179.9954 -0.0076 179.9944 -179.9976 0.0044 -179.9671 -0.04 0.0216 179.9488 -0.0152 179.9966 -0.055 -179.975 179.9681 0.0481 0.1113 -119.5464 119.7689 -179.9108 60.4315 -60.2532 179.9913 -0.0083 -0.0128 179.9876 -179.9991 -0.0014 -0.0009 179.9968 179.9982 -0.0008 0.0005 -179.9986 0.0008 179.9988 -179.9961 0.0019 0.0103 179.998 -179.9925 -0.0048 -179.9995 0.0 -0.0005 179.9991 -0.0003 179.9983 -179.9983 0.0003 179.9994 0.0009 -0.0001 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5659 LenP2D= 19274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.90D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00667 0.00819 0.01165 0.01232 0.01454 0.01558 0.01588 0.01661 0.01730 0.01736 0.01910 0.01967 0.01988 0.02055 0.02135 0.02154 0.02181 0.07209 0.07517 0.09665 0.14689 0.15692 0.16000 0.16000 0.16000 0.16010 0.16035 0.16114 0.19072 0.22173 0.22459 0.23595 0.24176 0.24689 0.24993 0.25000 0.25004 0.25143 0.25745 0.27904 0.32687 0.32939 0.33220 0.33232 0.33717 0.34120 0.34696 0.34876 0.35726 0.35939 0.36516 0.38986 0.40969 0.42060 0.43833 0.44281 0.44904 0.46896 0.48044 0.48323 0.51428 0.54977 0.74095 0.95496 0.96626 RFO step: Lambda=-1.64362613D-06. 1 2 0.00037137 0.00000023 0.00000025 0.00000021 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 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 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 2.38273 2.44125 2.43674 2.65633 2.64476 2.73752 2.55302 2.58513 2.76809 1.93825 2.81456 2.71912 2.66562 2.68349 2.72567 2.65667 2.06155 2.64770 2.06731 2.69544 2.05691 2.06439 2.08148 2.08827 2.08825 1.94668 2.10090 2.23561 1.84816 2.12618 2.03545 2.12156 2.16520 2.05547 2.06252 1.84724 2.29568 2.14026 2.09218 1.83661 2.35440 2.00991 2.14142 2.13185 2.07065 2.10891 2.10363 2.05770 2.05831 2.16717 1.94608 2.08607 2.25103 2.08620 2.12810 2.06889 2.09681 2.22477 1.96161 1.89093 1.93687 1.93675 1.89870 1.89877 1.90109 0.00000 -3.14159 -0.00001 3.14159 3.14157 -0.00001 3.14152 -0.00001 -0.00007 3.14159 0.00001 3.14159 -0.00007 3.14145 -3.14151 0.00001 0.00134 -2.08208 2.08478 -3.14040 1.05936 -1.05697 -3.14154 0.00015 -0.00016 3.14153 -3.14157 0.00002 0.00002 -3.14158 3.14158 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 -0.00002 3.14159 3.14157 -0.00001 -3.14150 -0.00001 0.00008 3.14157 -0.00001 3.14159 3.14158 -0.00001 3.14151 -0.00008 0.00002 -3.14157 -0.00009 0.00010 0.00002 0.00031 -0.00007 -0.00005 -0.00012 0.00006 0.00010 -0.00030 -0.00029 -0.00003 -0.00011 0.00020 0.00003 0.00026 -0.00002 0.00000 0.00007 0.00033 0.00009 0.00001 -0.00010 0.00004 0.00004 -0.00010 0.00007 0.00003 -0.00001 0.00006 0.00005 -0.00011 0.00004 -0.00004 0.00000 0.00008 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00021 -0.00015 -0.00006 -0.00001 0.00000 0.00001 0.00013 0.00016 -0.00029 0.00004 0.00004 -0.00008 0.00009 -0.00004 -0.00005 0.00018 -0.00009 -0.00009 -0.00007 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00018 -0.00019 0.00005 0.00007 0.00014 -0.00003 0.00008 0.00007 -0.00005 -0.00014 0.00005 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00008 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00022 0.00026 -0.00003 0.00025 -0.00013 0.00033 -0.00020 0.00006 0.00000 -0.00005 0.00008 -0.00001 -0.00006 -0.00001 0.00005 -0.00004 0.00015 -0.00013 -0.00003 0.00002 -0.00006 0.00004 0.00011 0.00008 -0.00020 -0.00016 0.00023 -0.00006 0.00011 -0.00005 -0.00006 -0.00004 -0.00016 0.00019 0.00006 0.00005 0.00005 -0.00008 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00004 0.00034 0.00035 -0.00035 -0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00030 0.00019 0.00092 -0.00032 -0.00044 -0.00015 0.00006 0.00017 -0.00060 -0.00145 -0.00021 -0.00032 0.00038 -0.00002 0.00056 -0.00003 -0.00006 0.00019 0.00079 0.00021 0.00005 -0.00025 0.00009 0.00010 -0.00016 -0.00012 0.00027 -0.00036 0.00026 0.00011 -0.00036 -0.00014 -0.00003 0.00016 0.00034 -0.00023 -0.00011 0.00002 -0.00019 0.00017 0.00080 -0.00064 -0.00016 -0.00004 0.00001 0.00003 0.00050 0.00061 -0.00111 0.00037 -0.00003 -0.00034 0.00044 -0.00018 -0.00026 0.00064 -0.00024 -0.00040 -0.00049 0.00024 0.00026 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00022 -0.00013 0.00020 -0.00015 -0.00004 0.00000 -0.00016 0.00023 -0.00020 0.00019 -0.00017 0.00001 -0.00034 -0.00013 0.00006 -0.00030 -0.00014 -0.00027 0.00025 0.00012 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00006 0.00001 0.00005 0.00000 -0.00012 0.00002 -0.00010 0.00004 0.00001 0.00001 0.00002 0.00002 0.00011 0.00011 -0.00003 -0.00003 -0.00014 0.00012 0.00000 0.00097 -0.00024 -0.00030 -0.00018 0.00014 0.00025 -0.00066 -0.00159 -0.00017 -0.00031 0.00035 0.00000 0.00057 -0.00003 -0.00010 0.00018 0.00087 0.00021 0.00005 -0.00026 0.00011 0.00011 -0.00038 0.00014 0.00024 -0.00010 0.00013 0.00044 -0.00056 -0.00008 -0.00003 0.00011 0.00042 -0.00024 -0.00018 0.00001 -0.00014 0.00013 0.00095 -0.00077 -0.00019 -0.00002 -0.00005 0.00007 0.00061 0.00069 -0.00131 0.00021 0.00020 -0.00040 0.00055 -0.00023 -0.00031 0.00061 -0.00040 -0.00021 -0.00044 0.00029 0.00031 -0.00009 -0.00009 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00022 -0.00013 0.00020 -0.00015 -0.00004 0.00000 -0.00015 0.00022 -0.00019 0.00018 -0.00018 0.00004 -0.00038 -0.00013 0.00008 -0.00034 0.00020 0.00008 -0.00009 -0.00022 -0.00004 -0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00006 0.00001 0.00005 0.00000 -0.00011 0.00002 -0.00009 0.00004 0.00001 0.00001 0.00002 0.00002 0.00010 0.00010 -0.00003 -0.00003 2.38259 2.44137 2.43673 2.65730 2.64452 2.73722 2.55283 2.58527 2.76834 1.93759 2.81297 2.71895 2.66532 2.68384 2.72566 2.65724 2.06153 2.64759 2.06749 2.69630 2.05712 2.06444 2.08122 2.08838 2.08836 1.94629 2.10104 2.23586 1.84806 2.12630 2.03588 2.12100 2.16512 2.05544 2.06263 1.84766 2.29544 2.14009 2.09218 1.83647 2.35453 2.01087 2.14065 2.13167 2.07063 2.10886 2.10370 2.05832 2.05901 2.16586 1.94629 2.08627 2.25063 2.08675 2.12786 2.06857 2.09742 2.22437 1.96140 1.89049 1.93716 1.93706 1.89861 1.89867 1.90110 0.00001 3.14159 0.00001 -3.14159 -3.14157 0.00002 -3.14145 -0.00014 0.00013 3.14144 -0.00003 3.14159 -0.00022 -3.14151 3.14148 0.00019 0.00117 -2.08204 2.08440 -3.14054 1.05944 -1.05730 -3.14133 0.00023 -0.00025 3.14132 3.14157 -0.00003 -0.00001 3.14157 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14157 0.00002 0.00004 -3.14158 -3.14157 0.00000 3.14157 0.00001 -0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00001 -3.14158 0.00002 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000087 0.001364 0.000371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.562150e-06 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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 16 16 16 15 7 7 5 8 15 13 15 16 21 12 9 10 11 13 12 17 14 18 14 19 20 22 23 24 1.2609 1.2919 1.2895 1.4057 1.3995 1.4486 1.351 1.368 1.4648 1.0257 1.4894 1.4389 1.4106 1.42 1.4424 1.4058 1.0909 1.4011 1.094 1.4264 1.0885 1.0924 1.1015 1.1051 1.1051 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 8 4 15 15 16 2 2 3 4 4 9 8 8 11 8 8 12 9 9 14 7 7 10 5 5 9 11 11 12 1 1 4 6 6 6 22 22 23 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 15 13 16 21 21 3 12 12 9 10 10 11 13 13 12 17 17 14 18 18 10 14 14 9 19 19 12 20 20 4 6 6 22 23 24 23 24 24 111.5363 120.3725 128.0912 105.892 121.8209 116.6225 121.5566 124.057 117.7695 118.1735 105.8393 131.5326 122.628 119.8728 105.23 134.8971 115.1596 122.6942 122.1462 118.6394 120.8314 120.5292 117.8977 117.9326 124.1697 111.5023 119.5232 128.9745 119.5304 121.9311 118.5385 120.1381 127.4697 112.3922 108.3421 110.9745 110.9675 108.7873 108.7915 108.9245 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0001|-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 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 8 15 5 5 15 15 5 5 8 8 4 4 16 16 21 21 15 15 15 21 21 21 2 2 3 3 4 4 10 10 4 4 9 9 8 8 13 13 8 8 11 11 8 8 17 17 9 9 18 18 7 7 10 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 8 8 8 8 15 15 15 15 13 13 15 15 15 15 16 16 16 16 16 16 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 13 13 9 10 9 10 1 6 1 6 9 19 1 4 1 4 22 23 24 22 23 24 10 14 10 14 11 13 11 13 12 17 12 17 14 18 14 18 5 19 5 19 7 14 7 14 12 20 12 20 11 20 11 0.0001 180.0004 -0.0008 -180.0004 -180.0011 -0.0007 -180.0044 -0.0006 -0.004 179.9997 0.0006 179.9999 -0.004 -180.0081 180.0045 0.0004 0.077 -119.2941 119.4491 -179.9319 60.6969 -60.5598 -179.9968 0.0087 -0.0089 179.9967 180.0012 0.0011 0.0009 180.0008 -180.0006 -0.0001 -0.0002 180.0004 -0.0005 -180.0004 -180.0004 -0.0002 -0.0011 -180.0003 -180.0012 -0.0004 180.0051 -0.0008 0.0046 -180.0014 -0.0004 -180.0004 -180.0006 -0.0006 -180.0048 -0.0048 0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1212999999999 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.298799 0.000000 4.739193 2.162703 0.000000 2.301292 6.059784 5.240456 0.000000 3.574397 6.909385 6.401341 1.377565 0.000000 2.317069 8.133495 6.872761 2.408070 2.832243 0.000000 5.097097 1.220366 1.218641 5.044691 6.025468 7.002274 0.000000 2.869230 4.684438 4.126972 1.421692 2.296740 3.757623 3.739133 0.000000 4.235912 4.917743 4.969278 2.279477 2.293995 4.651908 4.260281 1.433607 0.000000 2.950535 3.561678 2.727143 2.580663 3.675924 4.575718 2.477117 1.404821 2.485068 0.000000 5.313271 4.105670 4.751207 3.613353 3.680189 6.015160 3.774225 2.457615 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0.54757 0.91463 0.95617 0.76340 0.01580 0.16367 0.23041 1.17437 0.81391 0.76730 0.36990 0.86966 0.86833 0.84473 -0.17661 -0.17206 0.23579 1.17434 0.81413 0.76368 0.53233 0.85465 0.95398 0.80339 0.13926 0.16126 0.22903 1.17435 0.81407 0.75275 0.55622 0.97079 0.89997 0.75864 0.16771 0.06857 0.22168 1.17443 0.81436 0.79655 0.09709 0.86929 0.84861 0.79856 0.06120 0.08821 0.14257 1.17424 0.81444 0.73108 0.70450 0.88251 0.84915 0.95424 0.15232 0.14280 0.20201 0.49349 0.16312 0.51495 0.22846 0.51369 0.20536 0.50574 0.21023 0.48446 0.16952 0.50085 0.22284 0.51104 0.25265 0.51104 0.25270 5.3585 -4.3906 0.0007 6.9276 -86.0103 -91.0871 -92.1606 13.6831 0.0008 -0.0005 3.7424 -1.3344 -2.4080 13.6831 0.0008 -0.0005 156.7806 -49.0006 0.0412 2.5930 -8.4804 0.0317 -10.5502 9.7584 0.0324 0.0050 -3676.6451 -1263.2136 -96.1076 230.4958 0.1877 25.8659 0.0563 0.0989 0.0546 -878.7897 -650.1434 -252.7374 0.0117 0.0447 -22.7268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1212999999999 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458552 0.000000 4.803855 2.279771 0.000000 2.350014 6.114962 5.246161 0.000000 3.619727 7.005423 6.457572 1.405672 0.000000 2.357940 8.193851 6.900315 2.340896 2.681004 0.000000 5.182493 1.291852 1.289465 5.028868 6.054251 6.999607 0.000000 2.945131 4.760599 4.165158 1.399548 2.319269 3.691387 3.745284 0.000000 4.310035 4.991296 5.029532 2.264608 2.309565 4.545778 4.273834 1.438895 0.000000 3.032777 3.639815 2.758033 2.562507 3.703146 4.554465 2.480757 1.410587 2.499784 0.000000 5.408327 4.162940 4.826711 3.610622 3.709922 5.932414 3.787909 2.474341 1.420041 2.907073 0.000000 4.429091 2.383303 2.386331 3.742264 4.637573 5.895347 1.489403 2.377464 2.784760 1.405848 2.442876 0.000000 4.547195 6.432776 6.333932 2.200256 1.350998 4.007591 5.676173 2.289371 1.442360 3.647289 2.643543 4.189454 0.000000 5.451632 2.761937 3.660308 4.178414 4.675473 6.498352 2.498627 2.808320 2.426280 2.502679 1.401101 1.426364 3.839114 0.000000 1.260887 6.859175 5.534311 1.448634 2.476619 1.367993 5.647515 2.561011 3.686041 3.229613 4.974194 4.602501 3.576131 5.339816 0.000000 2.917601 9.261595 7.718637 3.731648 4.135843 1.464810 8.014375 5.009555 5.976678 5.669579 7.342207 7.060770 5.469985 7.807487 2.475923 0.000000 2.472852 3.994104 2.448309 2.930688 4.263235 4.453969 2.711769 2.200525 3.498705 1.090927 3.997897 2.190573 4.486082 3.492246 3.086900 5.340505 0.000000 6.417319 4.819653 5.793870 4.456282 4.262970 6.710138 4.668941 3.472647 2.192179 4.001042 1.093971 3.441215 2.999916 2.171883 5.875170 8.154480 5.091852 0.000000 5.580376 7.190571 7.307339 3.232496 2.111690 4.760993 6.554616 3.356807 2.289128 4.678305 3.133369 5.068006 1.088469 4.480408 4.537338 6.191655 5.557311 3.108957 0.000000 6.472774 2.388482 3.951988 5.270677 5.723298 7.590015 2.669822 3.899144 3.434642 3.464450 2.185304 2.171813 4.795579 1.092428 6.420059 8.891480 4.358770 2.534643 5.311793 0.000000 3.226407 8.517920 7.457395 2.416672 2.171195 1.025676 7.393770 3.811940 4.351225 4.913056 5.771010 6.154364 3.514300 6.540921 2.044729 2.184086 5.023158 6.414860 4.089845 7.626959 0.000000 2.456681 8.913971 7.177477 3.963622 4.688680 2.091501 7.634799 5.061615 6.218842 5.450054 7.504164 6.855291 5.956797 7.773988 2.535423 1.101472 4.923065 8.409555 6.797171 8.830566 3.032922 0.000000 3.670839 9.930869 8.408293 4.352030 4.603451 2.127366 8.693973 5.646369 6.535424 6.351054 7.910099 7.724599 5.932268 8.428357 3.202275 1.105067 6.046382 8.679663 6.571992 9.510724 2.586917 1.793997 0.000000 3.672300 9.932291 8.409957 4.352516 4.603264 2.127268 8.695446 5.647145 6.535850 6.352252 7.910669 7.725786 5.932190 8.429275 3.203069 1.105052 6.047842 8.680048 6.571617 9.511690 2.586076 1.794032 1.798446 0.000000 1.0068657 0.3183919 0.2422766 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5646 LenP2D= 19239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.28D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -790.968406191973 -790.712870064989 0.255536126984 -791.231373495472 -0.518503430483 -791.308344396902 -0.076970901430 -791.351111800434 -0.042767403532 -791.367055398270 -0.015943597837 -791.374341082603 -0.007285684333 -791.375995447701 -0.001654365098 -791.376048799539 -0.000053351837 -791.376058491817 -0.000009692279 -791.376064054484 -0.000005562667 -791.376063171439 0.000000883046 -791.376064349856 -0.000001178417 -791.376064267846 0.000000082010 -791.376064369414 -0.000000101568 -791.376064377078 -0.000000007665 -791.376064377710 -0.000000000632 -791.376064377755 -0.000000000045 -791.376064377739 0.000000000016 -791.376064377739 0.000000000000 -791.376064378 20 7.885947135992e+02 -3.936790104186e+03 1.313073667924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10820880e+00 -1.72738359e+00 2.86614267e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.024896937 0.056778357 -0.000057078 -0.090973699 -0.031798944 0.000008016 0.030084105 0.092126542 -0.000013782 -0.013836970 0.006645061 -0.000013932 0.026327576 -0.010598366 -0.000036752 -0.001749102 0.008755371 -0.000034923 0.051476307 -0.049780476 0.000008519 0.009133847 0.000592001 -0.000012262 0.017596090 0.000098628 -0.000015777 0.013020131 0.015847649 -0.000007466 0.002256036 -0.009961971 -0.000000688 -0.001427633 -0.012762126 0.000001057 -0.016450332 0.010391968 0.000027681 -0.018255982 0.005121667 0.000001123 0.022238569 -0.058630853 0.000161189 0.000253521 0.001390392 -0.000003494 -0.003445545 -0.005620243 0.000003221 -0.002118141 -0.002611476 0.000001803 0.005978276 -0.004373895 0.000002194 0.001673394 0.001541803 0.000000159 -0.007181460 -0.004742689 -0.000008291 -0.001802209 -0.007800209 -0.000005896 0.001055185 -0.000299287 -0.000235792 0.001044973 -0.000308905 0.000231172 0.092126542 0.021979523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.395947586564 -791.396022029372 -0.000074442808 -791.395988898267 0.000033131105 -791.396028254338 -0.000039356071 -791.396029886993 -0.000001632655 -791.396063315724 -0.000033428732 -791.396062109853 0.000001205871 -791.396063469514 -0.000001359661 -791.396063506780 -0.000000037266 -791.396063566030 -0.000000059250 -791.396063579543 -0.000000013512 -791.396063579742 -0.000000000199 -791.396063579762 -0.000000000021 -791.396063579788 -0.000000000025 -791.396063580 14 7.879575365776e+02 -3.921859124774e+03 1.306005200723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802461 -18.802366 -18.760497 -14.213405 -14.107737 -14.070818 -14.048144 -10.056383 -9.985947 -9.985625 -9.966027 -9.954560 -9.949148 -9.948817 -9.943718 -9.943052 -1.112034 -1.014227 -0.968551 -0.956646 -0.873315 -0.827017 -0.800944 -0.757079 -0.723039 -0.670251 -0.664572 -0.607844 -0.597751 -0.564870 -0.545168 -0.524007 -0.485336 -0.480172 -0.471097 -0.465148 -0.452514 -0.442084 -0.437728 -0.424879 -0.421007 -0.412571 -0.384834 -0.382091 -0.367318 -0.363957 -0.346997 -0.339714 -0.295001 -0.287298 -0.270473 -0.260997 -0.258820 -0.245336 -0.240889 -0.239798 -0.233392 -0.143496 -0.093230 -0.067913 -0.024629 0.002047 0.048478 0.059430 0.067205 0.080050 0.082538 0.092476 0.108083 0.112077 0.121546 0.131054 0.139317 0.147516 0.160128 0.160180 0.168577 0.174443 0.182943 0.198368 0.212324 0.212728 0.227333 0.235350 0.240565 0.262952 0.272377 0.276396 0.284356 0.284860 0.298026 0.300583 0.313742 0.335144 0.340649 0.347211 0.351915 0.355284 0.363581 0.372031 0.374512 0.376309 0.395954 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.97283 0.85978 1.25030 1.06459 1.06829 0.40798 0.25295 0.39915 1.13276 0.85882 0.99154 0.92987 0.92920 1.31817 1.03811 0.21365 0.42288 0.37150 1.13277 0.85881 0.99253 0.93063 1.33868 0.90940 1.03624 0.42913 0.19998 0.36690 1.15927 0.83087 0.83353 0.75053 0.97147 0.93487 1.14896 0.16169 0.08866 0.41678 1.16004 0.83007 0.90831 0.81430 1.12919 0.80688 0.89118 0.22909 -0.04487 0.30382 1.15909 0.83127 0.82141 0.70052 0.94597 1.00108 1.18012 0.09498 0.17062 0.47787 1.15967 0.83046 0.89475 0.65058 0.97508 0.97138 0.96001 0.11844 0.10596 0.31226 1.17431 0.81395 0.76181 0.32431 0.82551 0.94952 0.82790 -0.08389 -0.16902 0.20336 1.17432 0.81391 0.75694 0.45432 0.93284 0.89104 0.80279 -0.08434 -0.13099 0.23247 1.17433 0.81400 0.75270 0.59392 0.89725 0.98358 0.74793 0.10988 0.19099 0.19264 1.17437 0.81406 0.75123 0.56293 0.90560 0.95231 0.75612 0.01189 0.16203 0.23213 1.17442 0.81395 0.76834 0.37790 0.85670 0.86801 0.83865 -0.18128 -0.18790 0.23445 1.17435 0.81411 0.76474 0.54102 0.86282 0.94999 0.79383 0.13185 0.15821 0.22521 1.17437 0.81408 0.75359 0.56330 0.97007 0.89241 0.75672 0.16246 0.07328 0.22288 1.17446 0.81438 0.79609 0.09824 0.86293 0.84567 0.79379 0.08071 0.07935 0.15309 1.17423 0.81445 0.73207 0.70144 0.86746 0.87172 0.95450 0.13393 0.15210 0.20242 0.49639 0.15475 0.51261 0.23149 0.51057 0.20875 0.50577 0.20534 0.47912 0.16906 0.50426 0.22091 0.51049 0.25409 0.51050 0.25412 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 O O O N N N N C C C C C C C C C H H H H H H H H -0.267573 -0.206511 -0.195070 -0.296634 -0.028026 -0.382918 0.021419 0.372253 0.156689 -0.457205 -0.322676 0.436768 -0.416122 -0.383151 0.301282 -0.604318 0.348860 0.255900 0.280678 0.288895 0.351821 0.274835 0.235421 0.235383 0.00000 2.10793801e+00 -2.08077819e+00 1.35375275e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3578 -5.2888 0.0003 7.5285 -89.0439 -91.9728 -92.5423 12.3085 -0.0011 0.0005 2.1424 -0.7865 -1.3560 12.3085 -0.0011 0.0005 160.4951 -61.7165 0.0122 2.3856 -18.2757 0.0074 -9.1316 7.0276 0.0135 -0.0023 -3829.9711 -1251.1997 -96.6843 236.4913 0.0144 8.2185 0.0625 0.0066 0.0529 -897.1048 -664.4007 -249.4503 0.0107 0.0071 -21.9170 0 -791.3960636 4.706E-9 1.759E-4 1.5928461,-0.5847095,-1.0081366,9.1510469,-0.0008221,0.0003627 C01 [X(C9H8N4O3)] 2.107938 -2.0807782 0.0001354 @ 0.000140433 -0.000034715 0.000004815 -0.000088527 -0.000065641 -0.000009598 0.000020423 0.000010422 -0.000009580 -0.000016997 0.000380277 0.000003718 -0.000012314 -0.000382672 0.000001094 -0.000100651 -0.000315663 0.000001885 0.000291118 -0.000133474 0.000030955 0.000108250 0.000019518 0.000000927 0.000115433 0.000071265 0.000001180 0.000289933 -0.000284174 -0.000000203 -0.000218371 -0.000033536 0.000001827 -0.000682844 0.000712142 -0.000014506 0.000174829 0.000207018 -0.000001774 0.000179656 -0.000336225 0.000000466 -0.000323747 0.000074707 -0.000010405 0.000078735 0.000067836 0.000000796 0.000038416 -0.000032848 -0.000000667 -0.000012350 -0.000073128 -0.000000077 -0.000040840 -0.000096891 -0.000000163 -0.000013430 -0.000003386 -0.000000261 0.000009663 0.000311613 -0.000001323 0.000008421 -0.000104928 -0.000000534 0.000027190 0.000019882 -0.000025884 0.000027573 0.000022599 0.000027314 212.1212999999999 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000267954 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1212999999999 0 1 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2991.inp" -scrdir="/scratch/" chk=000267954-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000707 0.000176 0.002314 0.000700 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.924971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.5003149452 176 416 176 57 57 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 24 24 24 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 0 212.1212999999999 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458553 0.000000 4.803856 2.279771 0.000000 2.350013 6.114961 5.246161 0.000000 3.619726 7.005423 6.457572 1.405672 0.000000 2.357939 8.193851 6.900316 2.340897 2.681004 0.000000 5.182494 1.291853 1.289465 5.028868 6.054251 6.999607 0.000000 2.945130 4.760600 4.165158 1.399547 2.319269 3.691387 3.745284 0.000000 4.310035 4.991296 5.029532 2.264608 2.309566 4.545779 4.273834 1.438896 0.000000 3.032777 3.639814 2.758033 2.562507 3.703147 4.554466 2.480756 1.410588 2.499785 0.000000 5.408327 4.162940 4.826711 3.610622 3.709922 5.932414 3.787909 2.474342 1.420040 2.907073 0.000000 4.429091 2.383303 2.386331 3.742264 4.637572 5.895346 1.489403 2.377464 2.784759 1.405847 2.442876 0.000000 4.547195 6.432776 6.333932 2.200256 1.350998 4.007591 5.676173 2.289372 1.442361 3.647289 2.643543 4.189454 0.000000 5.451632 2.761937 3.660307 4.178414 4.675473 6.498352 2.498627 2.808320 2.426280 2.502679 1.401102 1.426363 3.839115 0.000000 1.260887 6.859175 5.534311 1.448634 2.476619 1.367993 5.647515 2.561011 3.686041 3.229614 4.974194 4.602500 3.576132 5.339816 0.000000 2.917600 9.261594 7.718637 3.731648 4.135843 1.464810 8.014375 5.009555 5.976678 5.669579 7.342207 7.060770 5.469985 7.807487 2.475923 0.000000 2.472852 3.994104 2.448309 2.930688 4.263235 4.453969 2.711768 2.200525 3.498705 1.090927 3.997898 2.190573 4.486083 3.492246 3.086901 5.340505 0.000000 6.417319 4.819653 5.793870 4.456282 4.262971 6.710138 4.668942 3.472648 2.192179 4.001043 1.093971 3.441215 2.999917 2.171883 5.875170 8.154480 5.091852 0.000000 5.580375 7.190571 7.307339 3.232496 2.111689 4.760993 6.554616 3.356807 2.289128 4.678305 3.133369 5.068005 1.088469 4.480409 4.537337 6.191655 5.557311 3.108958 0.000000 6.472775 2.388481 3.951988 5.270677 5.723298 7.590015 2.669822 3.899145 3.434642 3.464450 2.185304 2.171813 4.795580 1.092428 6.420059 8.891480 4.358770 2.534643 5.311793 0.000000 3.226406 8.517920 7.457395 2.416672 2.171194 1.025676 7.393769 3.811939 4.351225 4.913056 5.771009 6.154364 3.514299 6.540921 2.044729 2.184086 5.023158 6.414860 4.089844 7.626959 0.000000 2.456681 8.913971 7.177477 3.963622 4.688680 2.091501 7.634799 5.061614 6.218842 5.450055 7.504164 6.855290 5.956798 7.773988 2.535424 1.101472 4.923065 8.409555 6.797171 8.830566 3.032922 0.000000 3.670838 9.930869 8.408293 4.352030 4.603451 2.127366 8.693974 5.646369 6.535424 6.351055 7.910099 7.724598 5.932268 8.428358 3.202275 1.105068 6.046382 8.679663 6.571992 9.510724 2.586917 1.793997 0.000000 3.672299 9.932291 8.409957 4.352516 4.603264 2.127268 8.695446 5.647145 6.535851 6.352252 7.910669 7.725786 5.932190 8.429275 3.203069 1.105052 6.047842 8.680049 6.571617 9.511690 2.586076 1.794032 1.798447 0.000000 C9H8N4O3 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 0 212.1212999999999 AuxInfo=1/0/N:16,11,14,10,13,9,12,8,15,6,5,4,7,1,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:24O1O1O1NN2NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s4;;s2s3;s4;s8;s8;s9;s7s10;s5s9;s11s12;s1s4s6;s6;s10;s11;s13;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0068657 0.3183919 0.2422766 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= 6328 NPrTT= 33256 LenC2= 5646 LenP2D= 19239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.28D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -790.967579966635 -790.973757903673 -0.006177937038 -788.800837131208 2.172920772465 -791.010960339583 -2.210123208375 -791.130859364434 -0.119899024851 -791.242040708466 -0.111181344032 -791.329090745874 -0.087050037408 -791.391257354181 -0.062166608306 -791.395135653248 -0.003878299068 -791.395973138800 -0.000837485552 -791.396010971436 -0.000037832636 -791.396023805855 -0.000012834419 -791.396026747572 -0.000002941717 -791.396054994978 -0.000028247405 -791.396046421060 0.000008573917 -791.396055957281 -0.000009536220 -791.396056234664 -0.000000277383 -791.396056393832 -0.000000159167 -791.396056426516 -0.000000032684 -791.396056432729 -0.000000006213 -791.396056433331 -0.000000000602 -791.396056433351 -0.000000000020 -791.396056433369 -0.000000000018 -791.396056433 23 7.879575935700e+02 -3.921859219671e+03 1.306005254722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 6.90D+02 1.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 5.97D+02 6.54D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 1.32D+00 1.15D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 1.64D-03 4.06D-03. 65 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 3.75D-07 6.95D-05. 19 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 3.15D-11 8.62D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 4.31D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.436 3.557 157.096 0.003 -0.009 57.288 467.437 2.379 381.845 0.004 -0.023 85.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1149.700S Fri Mar 2 00:19:44 2018 -18.80246 -18.80237 -18.76049 -14.21341 -14.10774 -14.07082 -14.04814 -10.05638 -9.98594 -9.98563 -9.96603 -9.95456 -9.94915 -9.94882 -9.94372 -9.94305 -1.11203 -1.01423 -0.96855 -0.95665 -0.87331 -0.82702 -0.80094 -0.75708 -0.72304 -0.67025 -0.66457 -0.60784 -0.59775 -0.56487 -0.54517 -0.52401 -0.48534 -0.48017 -0.47110 -0.46515 -0.45251 -0.44208 -0.43773 -0.42488 -0.42101 -0.41257 -0.38483 -0.38209 -0.36732 -0.36396 -0.34700 -0.33971 -0.29500 -0.28730 -0.27047 -0.26100 -0.25882 -0.24533 -0.24089 -0.23980 -0.23339 -0.14350 -0.09323 -0.06791 -0.02463 0.00205 0.04848 0.05943 0.06721 0.08005 0.08254 0.09248 0.10808 0.11208 0.12155 0.13106 0.13932 0.14752 0.16013 0.16018 0.16858 0.17444 0.18294 0.19838 0.21233 0.21273 0.22734 0.23535 0.24057 0.26296 0.27238 0.27640 0.28436 0.28487 0.29803 0.30059 0.31374 0.33514 0.34065 0.34721 0.35192 0.35529 0.36358 0.37203 0.37451 0.37631 0.39596 0.40588 0.41177 0.44794 0.46332 0.47813 0.47834 0.49051 0.49208 0.50811 0.52329 0.52375 0.54662 0.55630 0.56378 0.59235 0.59688 0.59882 0.63382 0.63719 0.67156 0.67401 0.67898 0.68133 0.71002 0.72983 0.77456 0.77661 0.80134 0.81448 0.84525 0.86556 0.87138 0.89322 0.91299 0.93181 0.94759 0.95467 0.99131 1.03089 1.04883 1.05885 1.06885 1.07317 1.11002 1.12245 1.16238 1.19637 1.21605 1.29012 1.34409 1.36225 1.39400 1.41616 1.47873 1.55613 1.65708 1.75064 22.23125 22.37346 22.50437 22.52994 22.54369 22.56597 22.64339 22.68105 22.74335 31.34024 31.41662 31.46114 31.47782 41.44701 41.52556 41.55478 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 O O O N N N N C C C C C C C C C H H H H H H H H -0.267583 -0.206510 -0.195067 -0.296618 -0.028032 -0.382906 0.021419 0.372348 0.156677 -0.457319 -0.322679 0.436741 -0.416125 -0.383098 0.301275 -0.604307 0.348881 0.255900 0.280683 0.288880 0.351817 0.274828 0.235417 0.235379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N C C C C C C C C C -0.267583 -0.206510 -0.195067 -0.296618 -0.028032 -0.031089 0.021419 0.372348 0.156677 -0.108438 -0.066779 0.436741 -0.135442 -0.094218 0.301275 0.141317 0.00000 2.06706351e+00 2.12135549e+00 -1.35523527e-04 2.21435915e+02 3.55703515e+00 1.57096495e+02 3.30816917e-03 -9.48532112e-03 5.72876314e+01 -3.1107 -0.0012 -0.0007 -0.0004 2.5730 4.1770 46.8664 58.9062 88.2365 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 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 46.8506 58.9034 88.2275 98.3093 98.5954 133.0913 174.3917 199.0604 264.1440 265.0460 311.2373 329.8292 354.6150 401.6670 432.3883 503.5437 545.7300 569.4002 590.6645 622.5192 676.3014 696.5162 711.4749 719.3105 762.5531 762.7108 774.0939 812.3200 830.3376 868.1335 915.6963 947.8561 958.9455 988.2410 1044.5091 1084.2463 1117.6628 1125.3648 1139.0905 1158.7406 1185.3488 1208.6124 1224.3422 1245.0554 1280.7916 1332.6742 1376.2085 1385.9765 1424.5231 1430.1052 1465.2283 1465.8435 1479.8590 1484.2500 1525.8034 1584.3226 1624.6199 1680.7783 2986.2818 3067.4823 3114.6860 3160.8664 3191.9280 3208.1679 3225.8783 3495.8618 9.1069 5.7089 3.5705 5.9145 1.2067 5.9667 3.8418 5.9525 6.5055 6.8415 5.7968 7.2929 5.5896 7.8421 3.0915 8.7878 5.1483 5.2172 7.8631 6.2256 8.1898 4.0888 3.0560 1.6816 3.4466 8.5284 5.1477 4.9575 1.3247 1.5861 5.3275 1.4175 4.1568 1.3313 2.0980 4.3668 3.0379 1.2910 1.6847 1.7339 1.7161 7.8622 2.0774 1.6476 3.7765 4.1752 12.8736 5.2859 2.9954 1.2615 4.1738 1.3027 5.3769 1.0435 1.5730 8.1419 8.1141 9.6050 1.0349 1.1026 1.0992 1.0906 1.0954 1.0940 1.0981 1.0774 0.0118 0.0117 0.0164 0.0337 0.0069 0.0623 0.0688 0.1390 0.2674 0.2832 0.3308 0.4674 0.4141 0.7454 0.3405 1.3128 0.9034 0.9966 1.6163 1.4215 2.2070 1.1687 0.9114 0.5126 1.1808 2.9230 1.8174 1.9274 0.5381 0.7043 2.6320 0.7503 2.2522 0.7661 1.3486 3.0246 2.2358 0.9633 1.2879 1.3717 1.4207 6.7666 1.8348 1.5048 3.6500 4.3690 14.3655 5.9824 3.5813 1.5200 5.2795 1.6492 6.9379 1.3544 2.1577 12.0410 12.6180 15.9870 5.4375 6.1125 6.2828 6.4200 6.5752 6.6340 6.7325 7.7581 0.6330 5.1003 1.5992 0.9093 0.0358 2.0216 2.4772 4.5603 4.4321 0.7597 0.6712 12.8624 19.8740 2.6952 5.3901 0.1084 4.0018 0.1201 8.6900 10.2640 7.4429 19.6288 0.2439 143.4235 0.3992 36.6959 26.2170 4.1228 2.6424 52.7912 39.0193 31.8514 42.8352 0.7929 60.8100 8.2652 7.8340 0.0019 19.8139 73.9923 117.7806 308.8192 37.2860 7.3524 15.9980 96.3535 46.5832 159.7729 29.2638 14.5798 0.8314 200.9368 32.2620 17.2012 392.5392 3.6194 3.9380 194.9006 74.4908 31.1484 3.0513 5.2433 2.9859 18.7799 0.9875 53.9397 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.51 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.21 -0.13 0.00 0.37 0.13 0.00 0.37 0.00 0.00 0.37 0.00 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.23 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.30 0.00 0.00 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