Gaussian 09 GINC-KIMIK2029 CBGUSER 000149977 EM64L-G09RevD.01 24-Jul-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 176.13379999999995 0 1 AuxInfo=1/0/N:13,11,10,12,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s3;s2s5;s1s2;s4s6;s1;s7;s9;s8;s10s11;s3s12;s9;s10;s12;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25351.inp" -scrdir="/scratch/" chk=000149977.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 5 7 9 6 7 5 14 8 21 22 6 8 10 12 11 15 13 16 13 18 14 17 19 20 1.3741 1.3949 1.3933 1.3727 1.3185 1.346 1.3544 1.4059 1.0125 1.0125 1.3889 1.4011 1.4261 1.394 1.3429 1.0831 1.3467 1.0843 1.4536 1.0831 1.3903 1.0858 1.0847 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 5 8 8 21 1 1 3 2 2 5 1 1 2 4 4 6 1 1 11 7 7 13 9 9 13 8 8 14 10 10 11 3 3 12 1 1 1 2 3 4 4 4 5 5 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 7 9 9 7 14 21 22 22 3 6 6 5 8 8 2 10 10 6 12 12 11 15 15 13 16 16 13 18 18 14 17 17 11 19 19 12 20 20 106.6012 129.9527 123.4461 105.4776 112.6182 118.4112 118.5425 118.1225 127.4044 105.4278 127.1678 110.8998 131.1696 117.9306 111.5936 117.0028 131.4036 122.3085 120.3274 117.3641 119.1031 118.1677 122.7292 119.7494 119.3763 120.8743 119.1363 121.8692 118.9945 118.8908 121.1628 119.9464 121.5623 120.7414 117.6963 126.0285 114.2827 119.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 9 9 5 5 9 9 5 5 7 7 7 7 6 6 14 14 5 5 21 21 22 22 1 1 3 3 2 2 5 5 1 1 2 2 4 4 6 6 1 1 15 15 7 7 16 16 9 9 18 18 8 8 17 17 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 7 7 7 7 9 9 9 9 6 6 7 7 5 5 14 14 8 8 8 8 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 3 6 3 6 2 10 2 10 11 15 11 15 5 8 1 10 1 6 12 20 6 12 6 12 2 8 2 8 4 12 4 12 13 16 13 16 14 17 14 17 13 18 13 18 11 19 11 19 10 19 10 19 3 20 3 20 179.9867 -0.0305 -0.0135 179.9693 0.0248 -179.9858 -179.975 0.0144 -179.9905 -0.0066 0.0093 179.9931 -0.0126 -179.988 -0.0076 -179.9951 179.9987 0.0195 -0.025 179.9887 -0.1645 179.7906 -154.891 25.0642 0.0275 -179.9934 -179.9897 -0.0106 -0.0649 179.9787 179.9611 0.0047 -0.0196 179.9825 179.9673 -0.0306 -179.967 0.0608 -0.0097 -179.9819 -0.0268 179.9932 179.9901 0.0102 0.0025 -179.9975 -179.9996 0.0004 0.0216 -179.9784 -179.9978 0.0022 0.0216 -179.9928 179.9941 -0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4734 LenP2D= 16763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.72D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.01548 0.01735 0.01880 0.01958 0.01965 0.01999 0.02061 0.02102 0.02137 0.02143 0.02194 0.02217 0.02260 0.02303 0.02316 0.02412 0.02513 0.02862 0.15054 0.15940 0.16000 0.16000 0.16005 0.16015 0.16061 0.16284 0.21976 0.22368 0.22615 0.23237 0.24555 0.24683 0.24997 0.25022 0.26142 0.34383 0.35196 0.35344 0.35455 0.35519 0.35624 0.35753 0.39097 0.39612 0.42590 0.42887 0.44510 0.45277 0.45568 0.45612 0.46470 0.47016 0.49246 0.51073 0.52828 0.53322 0.53948 0.57808 0.58948 RFO step: Lambda=-8.46134220D-07. 1 2 0.00097915 0.00000087 0.00004606 0.00004606 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66174 2.73040 2.61579 2.64482 2.57230 2.56315 2.58454 2.60495 1.92499 1.91912 2.69347 2.70013 2.69493 2.68995 2.61981 2.06417 2.63707 2.06476 2.72261 2.06487 2.68838 2.06991 2.06851 2.07011 1.85931 2.27368 2.15020 1.81982 1.96316 2.06677 2.12695 2.08947 2.21878 1.82612 2.23828 1.96831 2.25551 2.05936 1.95121 2.04560 2.28637 2.08490 2.18647 2.01182 2.07324 2.02535 2.18459 2.08757 2.06119 2.13442 2.09723 2.07965 2.10630 2.11051 2.09993 2.07274 2.11252 2.08951 2.08115 2.18323 2.01753 2.08242 -3.14097 0.00107 0.00036 -3.14079 0.00012 3.14127 -3.14123 -0.00009 -3.14104 0.00004 0.00025 3.14133 0.00202 3.14157 -0.00127 3.14085 -3.14119 -0.00014 -0.00046 -3.14062 -0.00008 3.14065 3.14085 -0.00161 -0.00196 3.14142 3.14009 0.00028 0.00152 -3.13929 3.14098 0.00017 -0.00006 -3.14144 3.14098 -0.00040 -3.14147 -0.00058 -0.00071 3.14018 -0.00026 3.14123 -3.14129 0.00020 0.00004 -3.14136 3.14141 0.00001 0.00012 3.14152 -3.14136 0.00004 0.00093 3.14104 -3.13997 0.00014 -0.00014 -0.00005 0.00012 0.00006 -0.00024 0.00011 -0.00005 0.00007 0.00000 0.00000 0.00016 -0.00012 0.00013 0.00005 -0.00014 0.00001 -0.00015 0.00001 0.00016 0.00000 0.00007 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00005 -0.00007 0.00003 0.00004 -0.00002 -0.00002 -0.00009 0.00011 -0.00002 0.00008 -0.00003 -0.00004 0.00005 -0.00009 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00003 0.00006 0.00004 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00008 0.00003 0.00004 -0.00001 -0.00004 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00001 -0.00034 -0.00028 0.00020 -0.00021 -0.00038 0.00003 -0.00018 0.00058 -0.00001 0.00007 0.00007 -0.00019 0.00026 -0.00014 -0.00028 -0.00002 -0.00029 -0.00001 0.00055 -0.00004 0.00004 -0.00007 -0.00001 -0.00001 -0.00014 -0.00006 0.00020 -0.00016 -0.00011 -0.00015 -0.00046 -0.00025 -0.00003 0.00002 0.00001 -0.00002 0.00006 -0.00003 0.00030 -0.00014 -0.00016 0.00042 -0.00054 0.00009 -0.00002 0.00027 -0.00025 0.00004 0.00012 -0.00016 -0.00013 0.00038 -0.00024 -0.00011 -0.00005 0.00016 0.00005 0.00017 -0.00022 0.00015 -0.00033 0.00018 -0.00002 -0.00072 0.00013 -0.00058 0.00021 0.00013 0.00008 0.00000 -0.00028 -0.00008 -0.00012 0.00009 -0.00090 -0.00027 0.00041 0.00050 -0.00037 0.00050 0.00006 -0.00160 0.00055 0.00187 0.00209 0.00342 0.00104 0.00049 0.00032 -0.00023 -0.00004 -0.00124 0.00062 -0.00059 0.00009 0.00004 -0.00001 -0.00006 -0.00017 -0.00009 0.00109 0.00117 0.00014 0.00018 -0.00008 -0.00004 -0.00006 -0.00010 -0.00001 -0.00005 -0.00005 -0.00002 -0.00010 -0.00006 -0.00089 0.00084 -0.00097 0.00076 -0.00005 -0.00008 0.00012 0.00031 -0.00025 0.00025 0.00005 -0.00025 0.00001 -0.00005 0.00029 -0.00018 0.00017 0.00017 -0.00014 0.00001 -0.00019 0.00002 0.00007 0.00001 0.00006 0.00001 0.00002 0.00007 0.00023 -0.00011 -0.00012 0.00036 0.00026 0.00023 -0.00040 0.00017 0.00017 0.00001 -0.00018 -0.00040 0.00050 -0.00010 -0.00020 0.00007 0.00013 -0.00010 -0.00013 0.00023 0.00004 -0.00030 0.00027 -0.00002 -0.00017 0.00019 0.00006 0.00035 -0.00040 -0.00001 0.00010 -0.00009 -0.00003 0.00037 -0.00034 -0.00020 0.00031 -0.00011 -0.00040 -0.00061 -0.00053 -0.00074 -0.00061 0.00017 -0.00049 0.00029 -0.00012 0.00011 -0.00027 -0.00004 -0.00200 -0.00046 0.00156 0.00064 -0.00069 -0.00043 0.00044 0.00069 -0.00020 -0.00091 -0.00112 -0.00183 0.00166 0.00030 0.00144 0.00009 -0.00199 -0.00135 -0.00038 0.00026 -0.00016 -0.00040 0.00079 0.00056 0.00044 0.00076 -0.00024 0.00008 0.00014 0.00027 -0.00012 0.00001 0.00005 -0.00024 0.00029 0.00000 -0.00003 0.00025 -0.00016 0.00012 -0.00012 -0.00039 -0.00044 -0.00071 -0.00039 -0.00036 0.00032 0.00010 -0.00062 0.00029 -0.00013 0.00033 0.00001 0.00002 0.00036 -0.00037 0.00043 0.00003 -0.00042 -0.00001 -0.00048 0.00001 0.00062 -0.00003 0.00010 -0.00006 0.00001 0.00006 0.00008 -0.00016 0.00008 0.00020 0.00015 0.00037 -0.00057 0.00020 0.00014 0.00004 -0.00018 -0.00042 0.00055 -0.00013 0.00010 -0.00007 -0.00004 0.00033 -0.00066 0.00033 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00003 -0.00008 0.00072 -0.00065 -0.00013 0.00005 0.00007 0.00002 0.00054 -0.00056 -0.00005 -0.00002 0.00007 -0.00042 -0.00133 -0.00040 -0.00132 -0.00040 0.00030 -0.00041 0.00029 -0.00041 0.00003 -0.00039 0.00005 -0.00291 -0.00074 0.00197 0.00114 -0.00106 0.00007 0.00050 -0.00091 0.00035 0.00097 0.00097 0.00159 0.00269 0.00079 0.00176 -0.00014 -0.00204 -0.00259 0.00023 -0.00033 -0.00008 -0.00036 0.00078 0.00050 0.00025 0.00066 0.00085 0.00126 0.00028 0.00045 -0.00021 -0.00003 -0.00002 -0.00034 0.00027 -0.00004 -0.00008 0.00024 -0.00026 0.00006 -0.00101 0.00045 -0.00141 0.00005 2.66135 2.73003 2.61611 2.64491 2.57168 2.56344 2.58442 2.60528 1.92500 1.91915 2.69384 2.69976 2.69537 2.68997 2.61939 2.06416 2.63659 2.06477 2.72322 2.06483 2.68848 2.06985 2.06852 2.07017 1.85939 2.27351 2.15028 1.82003 1.96331 2.06714 2.12638 2.08967 2.21892 1.82616 2.23810 1.96789 2.25606 2.05924 1.95131 2.04554 2.28634 2.08523 2.18581 2.01214 2.07327 2.02532 2.18460 2.08759 2.06114 2.13446 2.09716 2.08037 2.10566 2.11039 2.09998 2.07281 2.11254 2.09005 2.08059 2.18319 2.01751 2.08248 -3.14139 -0.00027 -0.00005 3.14108 -0.00027 3.14157 3.14154 0.00020 -3.14145 0.00007 -0.00014 3.14138 -0.00089 3.14083 0.00070 -3.14119 3.14094 -0.00007 0.00004 -3.14153 0.00027 -3.14157 -3.14136 -0.00002 0.00073 -3.14097 -3.14134 0.00014 -0.00052 3.14130 3.14121 -0.00016 -0.00014 3.14139 -3.14142 0.00011 -3.14122 0.00008 0.00013 3.14144 0.00002 -3.14151 -3.14150 0.00016 0.00003 3.14149 -3.14150 -0.00003 0.00004 -3.14143 3.14156 0.00010 -0.00008 3.14149 -3.14139 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000056 0.004521 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.345499e-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 1 1 1 2 2 3 3 4 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 5 7 9 6 7 5 14 8 21 22 6 8 10 12 11 15 13 16 13 18 14 17 19 20 1.4085 1.4449 1.3842 1.3996 1.3612 1.3564 1.3677 1.3785 1.0187 1.0156 1.4253 1.4288 1.4261 1.4235 1.3863 1.0923 1.3955 1.0926 1.4407 1.0927 1.4226 1.0953 1.0946 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 7 6 5 8 8 21 1 1 3 2 2 5 1 1 2 4 4 6 1 1 11 7 7 13 9 9 13 8 8 14 10 10 11 3 3 12 1 1 1 2 3 4 4 4 5 5 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 7 9 9 7 14 21 22 22 3 6 6 5 8 8 2 10 10 6 12 12 11 15 15 13 16 16 13 18 18 14 17 17 11 19 19 12 20 20 106.5306 130.272 123.1974 104.2682 112.4809 118.4171 121.8652 119.7177 127.1269 104.6291 128.244 112.776 129.231 117.9929 111.796 117.2045 130.9995 119.4561 125.2753 115.2686 118.7881 116.0442 125.1676 119.6089 118.0976 122.2935 120.1626 119.1552 120.6822 120.9236 120.3172 118.7593 121.0384 119.7203 119.2412 125.0901 115.5962 119.3137 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 9 9 5 5 9 9 5 5 7 7 7 7 6 6 14 14 5 5 21 21 22 22 1 1 3 3 2 2 5 5 1 1 2 2 4 4 6 6 1 1 15 15 7 7 16 16 9 9 18 18 8 8 17 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 7 7 7 7 9 9 9 9 6 6 7 7 5 5 14 14 8 8 8 8 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 3 6 3 6 2 10 2 10 11 15 11 15 5 8 1 10 1 6 12 20 6 12 6 12 2 8 2 8 4 12 4 12 13 16 13 16 14 17 14 17 13 18 13 18 11 19 11 19 10 19 10 19 3 20 3 -179.9645 0.0611 0.0205 180.0461 0.0069 179.9814 180.0206 -0.0049 -179.9686 0.0021 0.0142 179.985 0.1155 179.9987 -0.0728 -180.0427 180.0232 -0.0082 -0.0265 -179.9444 -0.0045 -180.0541 -180.0425 -0.0921 -0.1123 -180.0098 -180.0864 0.0161 0.0869 180.1317 179.9649 0.0097 -0.0035 180.0088 -180.0349 -0.0226 -179.9931 -0.0332 -0.0409 179.919 -0.0149 -180.021 -179.9828 0.0112 0.0025 180.0134 -180.0103 0.0006 0.0069 -180.004 180.0131 0.0022 0.0533 179.9683 -179.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:13,11,10,12,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s3;s2s5;s1s2;s4s6;s1;s7;s9;s8;s10s11;s3s12;s9;s10;s12;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.244541 0.000000 2.438666 3.576587 0.000000 4.654417 3.060120 4.268942 0.000000 1.374119 2.274573 1.346042 3.700207 0.000000 2.198331 1.372722 2.449450 2.458752 1.388898 0.000000 1.394929 1.318489 3.535343 4.306072 2.220207 2.142143 0.000000 3.518234 2.525795 2.863160 1.405946 2.390630 1.401097 3.523273 0.000000 1.393256 3.566105 3.086442 6.029768 2.507624 3.571225 2.455466 4.836786 0.000000 2.405454 2.501899 4.799840 5.560684 3.553123 3.554042 1.426147 4.912957 2.812424 0.000000 2.358905 4.115147 4.412614 6.924319 3.679128 4.505463 2.815234 5.864704 1.342861 2.444554 0.000000 4.045710 3.719546 2.445899 2.428830 2.692429 2.387852 4.469463 1.394010 5.166986 5.895560 6.371490 0.000000 2.728745 3.668427 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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 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 -14.07255 -14.01213 -13.98848 -13.98326 -9.96947 -9.95939 -9.95717 -9.95367 -9.92603 -9.92576 -9.91999 -9.91746 -9.91739 -9.89917 -0.97797 -0.86954 -0.85576 -0.83460 -0.76882 -0.71722 -0.70034 -0.68547 -0.61867 -0.58544 -0.57911 -0.55019 -0.51116 -0.49265 -0.47707 -0.45656 -0.43751 -0.43565 -0.42391 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0.000000 5.600749 4.009690 4.952954 1.015557 4.541437 3.359762 5.291641 2.099919 6.954221 6.544779 7.910797 2.753020 7.729216 4.159616 7.317043 6.686404 2.626633 8.955167 8.683972 4.888603 1.759176 0.000000 1.6417607 0.5328344 0.4022756 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4721 LenP2D= 16659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.10D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.888964431768 -603.953119583999 -0.064155152231 -604.025795704540 -0.072676120541 -603.620513853144 0.405281851396 -604.038607589242 -0.418093736098 -604.078376394259 -0.039768805017 -604.079810140613 -0.001433746354 -604.079899004997 -0.000088864384 -604.079901806483 -0.000002801486 -604.079904036088 -0.000002229605 -604.079903186291 0.000000849797 -604.079903370254 -0.000000183963 -604.079903280443 0.000000089811 -604.079903414241 -0.000000133797 -604.079903419111 -0.000000004870 -604.079903419242 -0.000000000132 -604.079903419266 -0.000000000024 -604.079903419264 0.000000000002 -604.079903419 18 6.021799200374e+02 -3.055928993443e+03 1.024816545122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17727436e-02 -3.56288844e-01 2.71159568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022559814 0.032340990 0.000292780 0.018383346 -0.044444659 0.000404681 -0.007107294 0.010229635 -0.000024444 -0.013390202 0.012417384 0.002010290 0.010251366 0.030454660 -0.001028582 0.007707768 -0.013654605 -0.002795303 -0.030861816 -0.010951941 -0.000035308 0.027494270 -0.039255599 0.001465312 0.028525561 0.012974381 0.000019371 0.022451991 -0.026469619 0.000044921 -0.030856797 -0.024766291 -0.000049661 0.007647665 0.001713135 0.001232665 -0.029414508 0.032008601 0.000047230 0.000070690 0.027059472 0.000737816 0.007552843 0.004516506 -0.000011116 0.002647275 -0.006362836 -0.000022555 0.005255212 -0.000082099 -0.000541944 -0.002945372 0.006064803 -0.000007097 -0.006360380 -0.003275977 -0.000013150 0.004417702 0.005070588 -0.000092102 -0.004096191 -0.004638136 0.000563312 0.005186685 -0.000948394 -0.002197115 0.044444659 0.015483923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -604.096117137903 -604.096159688703 -0.000042550800 -604.096158369686 0.000001319017 -604.096160437151 -0.000002067465 -604.096160469553 -0.000000032402 -604.096160515434 -0.000000045881 -604.096160517634 -0.000000002200 -604.096160517712 -0.000000000078 -604.096160517722 -0.000000000010 -604.096160517709 0.000000000013 -604.096160518 10 6.012465196777e+02 -3.032301701302e+03 1.013623741482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -14.076122 -14.019465 -13.991910 -13.990335 -9.974945 -9.965604 -9.962517 -9.957894 -9.931526 -9.931429 -9.925833 -9.923018 -9.921734 -9.904835 -0.953721 -0.862945 -0.850784 -0.831674 -0.758521 -0.709420 -0.690475 -0.676382 -0.614643 -0.575942 -0.574040 -0.548770 -0.511806 -0.492410 -0.470559 -0.451818 -0.434000 -0.421769 -0.420729 -0.414854 -0.403415 -0.384381 -0.353171 -0.351243 -0.337208 -0.333891 -0.314664 -0.297436 -0.278899 -0.242889 -0.224206 -0.210021 -0.203151 -0.173892 -0.080239 -0.043557 -0.017999 -0.007822 0.057116 0.078588 0.091641 0.103924 0.104882 0.116138 0.119041 0.128968 0.134965 0.145938 0.153731 0.161813 0.184417 0.199817 0.206831 0.219802 0.234210 0.242196 0.243410 0.251539 0.264484 0.268149 0.279539 0.283887 0.294435 0.308065 0.323455 0.328967 0.336922 0.338457 0.342697 0.354598 0.357666 0.366813 0.371870 0.373874 0.384954 0.391794 0.399260 0.408015 0.419580 0.430155 0.444133 0.455564 0.471755 0.485752 0.497188 0.514521 0.538797 0.549018 0.552127 0.578003 0.583468 0.596428 0.607922 0.608157 0.614215 0.636979 0.671087 0.682373 0.692893 0.699708 0.714150 0.762933 0.796012 0.815762 0.867849 0.894086 0.916599 0.923257 0.928286 0.936227 0.969080 0.999702 1.001981 1.011885 1.063822 1.104826 1.116836 1.131322 1.160701 1.177004 1.211739 1.277619 1.341450 1.388714 1.432887 1.461159 1.500972 1.534129 22.284470 22.418381 22.478196 22.539715 22.548189 22.593904 22.643273 22.662299 22.715565 22.749871 31.483365 31.487087 31.555346 31.584949 22.043562 22.046596 22.046623 22.046924 15.955176 15.956230 15.952485 15.955912 15.950952 15.956557 15.956341 15.954826 15.955591 15.954827 1.804471 1.830403 1.942453 1.957170 1.649196 1.778665 1.760227 1.807414 1.594430 1.630120 1.596469 1.681052 1.490587 1.431145 1.407913 1.473799 1.556182 1.147508 1.420805 1.431256 1.509042 1.436737 1.118213 1.435049 1.512908 1.444738 1.307446 1.210321 1.336851 1.903430 1.373980 1.408415 1.909239 1.593025 1.568021 1.590417 1.844903 1.665849 1.361006 1.880989 1.413946 1.473768 1.445994 2.110519 1.396191 1.382722 1.303310 1.541995 1.393114 1.560718 1.783774 1.219260 1.944518 1.149139 1.482554 1.249993 1.737396 1.301050 1.741506 1.818383 1.293648 1.620194 1.750154 1.327785 1.323633 1.680488 1.951728 1.666822 1.416199 1.956741 1.652775 2.038173 1.471267 2.455970 1.456024 2.284106 2.159568 1.518215 2.263618 2.170787 2.281948 1.535413 2.475996 2.186647 1.726092 2.560182 1.726179 2.358545 2.247751 2.378473 2.201150 3.103515 2.105618 2.663567 2.847003 2.912159 1.800143 2.179722 2.022295 2.204775 2.246071 2.240177 2.588519 2.636070 2.762263 2.791413 2.813431 2.937461 2.888167 2.842194 2.751192 2.943334 2.871401 2.899194 2.896700 2.718109 2.802705 2.948528 2.646507 2.639808 2.639554 2.692863 2.997918 3.259822 3.509904 3.598989 4.003775 4.296023 57.408085 57.408902 57.405890 57.404788 57.400619 57.406705 57.397967 57.395716 57.385306 57.388301 80.071429 80.072977 80.068755 80.066526 6.012465196777D+02 PT758.600S 2017-07-24T12:52:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C C C H H H H H H H H -0.220760 -0.031354 -0.030945 -0.659549 0.026771 -0.049732 0.147214 0.319177 -0.171585 -0.322804 -0.255733 -0.330677 -0.174993 -0.380761 0.288193 0.263342 0.232542 0.237289 0.243389 0.239651 0.329534 0.301793 0.00000 -9.96560 -9.96252 -9.95789 -9.93153 -9.93143 -9.92583 -9.92302 -9.92173 -9.90484 -0.95372 -0.86295 -0.85078 -0.83167 -0.75852 -0.70942 -0.69047 -0.67638 -0.61464 -0.57594 -0.57404 -0.54877 -0.51181 -0.49241 -0.47056 -0.45182 -0.43400 -0.42177 -0.42073 -0.41485 -0.40341 -0.38438 -0.35317 -0.35124 -0.33721 -0.33389 -0.31466 -0.29744 -0.27890 -0.24289 -0.22421 -0.21002 -0.20315 -0.17389 -0.08024 -0.04356 -0.01800 -0.00782 0.05712 0.07859 0.09164 0.10392 0.10488 0.11614 0.11904 0.12897 0.13496 0.14594 0.15373 0.16181 0.18442 0.19982 0.20683 0.21980 0.23421 0.24220 0.24341 0.25154 0.26448 0.26815 0.27954 0.28389 0.29443 0.30806 0.32346 0.32897 0.33692 0.33846 0.34270 0.35460 0.35767 0.36681 0.37187 0.37387 0.38495 0.39179 0.39926 0.40802 0.41958 0.43016 0.44413 0.45556 0.47176 0.48575 0.49719 0.51452 0.53880 0.54902 0.55213 0.57800 0.58347 0.59643 0.60792 0.60816 0.61421 0.63698 0.67109 0.68237 0.69289 0.69971 0.71415 0.76293 0.79601 0.81576 0.86785 0.89409 0.91660 0.92326 0.92829 0.93623 0.96908 0.99970 1.00198 1.01189 1.06382 1.10483 1.11684 1.13132 1.16070 1.17700 1.21174 1.27762 1.34145 1.38871 1.43289 1.46116 1.50097 1.53413 22.28447 22.41838 22.47820 22.53971 22.54819 22.59390 22.64327 22.66230 22.71556 22.74987 31.48337 31.48709 31.55535 31.58495 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 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 -14.07612 -14.01947 -13.99191 -13.99033 -9.97495 -9.96560 -9.96252 -9.95789 -9.93153 -9.93143 -9.92583 -9.92302 -9.92173 -9.90484 -0.95372 -0.86295 -0.85078 -0.83167 -0.75852 -0.70942 -0.69047 -0.67638 -0.61464 -0.57594 -0.57404 -0.54877 -0.51181 -0.49241 -0.47056 -0.45182 -0.43400 -0.42177 -0.42073 -0.41485 -0.40341 -0.38438 -0.35317 -0.35124 -0.33721 -0.33389 -0.31466 -0.29744 -0.27890 -0.24289 -0.22421 -0.21002 -0.20315 -0.17389 -0.08024 -0.04356 -0.01800 -0.00782 0.05712 0.07859 0.09164 0.10392 0.10488 0.11614 0.11904 0.12897 0.13496 0.14594 0.15373 0.16181 0.18442 0.19982 0.20683 0.21980 0.23421 0.24220 0.24341 0.25154 0.26448 0.26815 0.27954 0.28389 0.29443 0.30806 0.32346 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15922 0.83093 0.83549 0.72060 1.00204 0.99954 1.08881 0.11271 0.09393 0.40551 1.15977 0.83029 0.88066 0.78100 0.89122 1.10555 0.92041 -0.08450 0.29200 0.31419 1.15971 0.83038 0.88120 0.75115 0.96525 1.08255 0.88927 -0.01808 0.20451 0.29867 1.15902 0.83140 0.81385 0.75361 0.98519 0.96682 1.20630 0.19331 0.20783 0.54233 1.17423 0.81402 0.76269 0.26327 0.81308 0.92699 0.86563 -0.02955 0.14435 0.21600 1.17423 0.81390 0.75407 0.38663 0.91202 0.86929 0.85005 -0.11611 0.15906 0.24794 1.17443 0.81404 0.77711 0.30765 0.94144 0.77168 0.83781 -0.07293 0.04497 0.20759 1.17441 0.81398 0.76802 0.32134 0.92486 0.87171 0.77063 -0.04881 -0.10458 0.17543 1.17436 0.81423 0.76434 0.46540 0.87967 0.92731 0.78811 0.02381 0.13766 0.20996 1.17435 0.81413 0.75266 0.53921 0.89832 0.95699 0.77146 0.02376 0.15314 0.23372 1.17434 0.81421 0.74866 0.53494 0.92502 0.91670 0.78734 0.06957 0.01525 0.25509 1.17429 0.81415 0.74059 0.54226 0.92363 0.88878 0.83082 0.14174 -0.02455 0.28764 1.17441 0.81419 0.75744 0.51383 0.94326 0.90569 0.75242 0.12387 -0.05818 0.24989 1.17443 0.81416 0.76610 0.50373 0.86255 0.94999 0.76167 0.12489 0.16372 0.23492 0.50852 0.21034 0.51079 0.23224 0.51285 0.27007 0.51257 0.25642 0.51434 0.24747 0.51696 0.24867 0.48578 0.17115 0.49421 0.19534 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 N N N N C C C C C C C C C C H H H H H H H H -0.248790 -0.090591 -0.044606 -0.659664 0.049293 -0.051098 0.196204 0.333005 -0.184859 -0.317746 -0.241129 -0.319346 -0.176822 -0.356149 0.281141 0.256969 0.217083 0.231017 0.238189 0.234372 0.343072 0.310453 0.00000 1.35229865e-01 -4.81051084e-01 7.19486285e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3437 -1.2227 0.0183 1.2702 -53.6945 -77.6932 -86.2681 -7.0199 0.3865 -0.1918 18.8574 -5.1413 -13.7161 -7.0199 0.3865 -0.1918 24.1589 -17.6080 -4.3657 6.0550 -20.9762 -0.3545 -1.2558 0.6765 -0.9948 -0.3699 -2064.4980 -836.7052 -92.5866 -85.0213 -3.1514 -50.8528 3.2905 -12.7940 6.1307 -439.8727 -510.3711 -180.2434 -1.9916 -1.4741 1.3857 0 -604.0961605 4.021E-9 1.357E-4 14.0200105,-3.822395,-10.1976155,-5.2190906,0.2873748,-0.1425619 C01 [X(C10H8N4)] 0.1352299 -0.4810511 0.0071949 @ 0.000176916 -0.000151066 0.000013483 -0.000328648 0.000098126 -0.000226855 0.000124559 0.000077067 -0.000062201 0.000016670 -0.000104351 -0.000017031 -0.000304987 0.000065903 -0.000144205 0.000300849 -0.000212807 0.000212127 0.000401466 -0.000001715 0.000078839 -0.000220898 0.000099168 0.000074688 -0.000218554 0.000014337 0.000051295 -0.000245182 0.000085175 0.000018764 0.000195507 0.000298772 -0.000008056 0.000111916 -0.000050321 -0.000033309 0.000109616 -0.000324755 0.000018477 -0.000091402 0.000056134 0.000124217 0.000019555 0.000005832 -0.000005323 0.000014533 -0.000007433 -0.000003883 -0.000007872 -0.000005991 -0.000044479 -0.000046040 -0.000055287 -0.000009846 -0.000030536 0.000063627 -0.000011376 0.000011616 0.000013694 -0.000033418 0.000005713 -0.000011098 0.000001194 0.000005204 0.000046989 0.000006898 176.13379999999995 AuxInfo=1/0/N:13,11,10,12,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s3;s2s5;s1s2;s4s6;s1;s7;s9;s8;s10s11;s3s12;s9;s10;s12;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149977 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:13,11,10,12,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s3;s2s5;s1s2;s4s6;s1;s7;s9;s8;s10s11;s3s12;s9;s10;s12;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30609.inp" -scrdir="/scratch/" chk=000149977-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 000149977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 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 (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| 0.000417 0.000133 0.003624 0.001179 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.299171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.3352782638 156 368 156 48 48 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 22 22 22 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 0 176.13379999999995 AuxInfo=1/0/N:13,11,10,12,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s3;s2s5;s1s2;s4s6;s1;s7;s9;s8;s10s11;s3s12;s9;s10;s12;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324010 0.000000 2.475870 3.664310 0.000000 4.662739 2.994137 4.319816 0.000000 1.408530 2.352635 1.356362 3.708175 0.000000 2.242676 1.399577 2.502935 2.424657 1.425324 0.000000 1.444865 1.361201 3.611740 4.281986 2.286852 2.179623 0.000000 3.591535 2.555373 2.942137 1.378478 2.446411 1.428846 3.584464 0.000000 1.384214 3.633346 3.122089 6.033395 2.533901 3.608817 2.488733 4.906979 0.000000 2.450590 2.536470 4.876087 5.529433 3.618748 3.591212 1.426096 4.971554 2.856844 0.000000 2.384589 4.186322 4.490695 6.936729 3.744075 4.564848 2.842945 5.957156 1.386343 2.469085 0.000000 4.091214 3.762885 2.476179 2.488536 2.705611 2.409197 4.527520 1.423459 5.211427 5.953546 6.449559 0.000000 2.777042 3.751234 5.215299 6.717882 4.164568 4.553129 2.438771 5.980153 2.450480 1.395476 1.440740 6.762157 0.000000 3.625852 4.142963 1.367682 3.769461 2.264716 2.765390 4.493496 2.476174 4.456767 5.869345 5.803987 1.422630 6.402845 0.000000 2.106399 4.427834 2.854876 6.471873 2.775875 4.092871 3.441885 5.219891 1.092311 3.946212 2.204427 5.227171 3.475324 4.218567 0.000000 3.438596 2.834424 5.771211 5.690745 4.453711 4.122759 2.166865 5.388668 3.949258 1.092621 3.473759 6.531924 2.184116 6.642643 5.037896 0.000000 5.186562 4.710820 3.436368 2.778282 3.798618 3.419964 5.577915 2.190922 6.292499 7.000966 7.542606 1.095349 7.847844 2.173277 6.255054 7.524212 0.000000 3.373594 5.277477 5.218991 7.992729 4.660229 5.597932 3.935618 6.965127 2.142866 3.456372 1.092680 7.351395 2.208235 6.573784 2.548548 4.379525 8.434597 0.000000 3.871349 4.676100 6.300947 7.668638 5.258359 5.590973 3.432547 7.010669 3.431965 2.158724 2.194230 7.840462 1.094610 7.497201 4.381452 2.522031 8.922091 2.533060 0.000000 4.538971 5.236242 2.089290 4.661166 3.254350 3.860845 5.526780 3.460476 5.178652 6.872283 6.559453 2.179423 7.298781 1.095456 4.738993 7.688319 2.485966 7.223254 8.387036 0.000000 4.686945 2.638455 4.864929 1.018664 4.002914 2.589411 3.998268 2.067453 6.069312 5.080552 6.795942 3.383234 6.369996 4.543587 6.662281 5.065344 3.784278 7.880393 7.239126 5.512192 0.000000 5.600750 4.009691 4.952955 1.015557 4.541438 3.359763 5.291642 2.099920 6.954221 6.544779 7.910797 2.753020 7.729216 4.159616 7.317043 6.686405 2.626634 8.955167 8.683972 4.888603 1.759176 0.000000 C10H8N4 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 0 176.13379999999995 AuxInfo=1/0/N:13,11,10,12,14,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s3;s2s5;s1s2;s4s6;s1;s7;s9;s8;s10s11;s3s12;s9;s10;s12;s11;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6417606 0.5328344 0.4022756 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= 5050 NPrTT= 26424 LenC2= 4721 LenP2D= 16659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.10D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.915498458547 -603.973493418157 -0.057994959610 -604.036797691173 -0.063304273017 -603.632786495880 0.404011195293 -604.058342346740 -0.425555850860 -604.094008977462 -0.035666630722 -604.096042113505 -0.002033136043 -604.096168607802 -0.000126494297 -604.096177248458 -0.000008640655 -604.096179852239 -0.000002603782 -604.096156734297 0.000023117943 -604.096156885102 -0.000000150805 -604.096156831930 0.000000053172 -604.096156986914 -0.000000154984 -604.096157001109 -0.000000014195 -604.096157001344 -0.000000000235 -604.096157001390 -0.000000000047 -604.096157001400 -0.000000000010 -604.096157001 18 6.012465648808e+02 -3.032301808624e+03 1.013623808478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.51D-15 1.45D-09 XBig12= 7.54D+02 1.57D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 1.35D+02 2.25D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 1.22D+00 1.04D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 6.38D-04 3.21D-03. 56 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 9.73D-08 4.01D-05. 12 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 8.08D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 1.53D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.116 -1.439 145.249 -0.001 -0.005 52.282 489.037 -32.312 358.313 -0.002 -0.023 78.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921.300S 2017-07-24T12:57:27.000+02:00 -14.07612 -14.01947 -13.99191 -13.99034 -9.97495 -9.96560 -9.96252 -9.95789 -9.93153 -9.93143 -9.92583 -9.92302 -9.92173 -9.90483 -0.95372 -0.86294 -0.85078 -0.83167 -0.75852 -0.70942 -0.69047 -0.67638 -0.61464 -0.57594 -0.57404 -0.54877 -0.51181 -0.49241 -0.47056 -0.45182 -0.43400 -0.42177 -0.42073 -0.41485 -0.40341 -0.38438 -0.35317 -0.35124 -0.33721 -0.33389 -0.31466 -0.29744 -0.27890 -0.24289 -0.22421 -0.21002 -0.20315 -0.17389 -0.08024 -0.04356 -0.01800 -0.00782 0.05712 0.07859 0.09165 0.10393 0.10488 0.11614 0.11904 0.12897 0.13497 0.14594 0.15373 0.16181 0.18442 0.19982 0.20683 0.21980 0.23421 0.24222 0.24341 0.25154 0.26449 0.26815 0.27955 0.28389 0.29444 0.30806 0.32345 0.32898 0.33693 0.33849 0.34270 0.35460 0.35767 0.36681 0.37187 0.37387 0.38496 0.39180 0.39926 0.40802 0.41958 0.43015 0.44414 0.45557 0.47175 0.48576 0.49719 0.51452 0.53880 0.54902 0.55213 0.57800 0.58346 0.59643 0.60792 0.60816 0.61421 0.63698 0.67108 0.68237 0.69289 0.69971 0.71415 0.76293 0.79602 0.81577 0.86785 0.89409 0.91660 0.92326 0.92829 0.93623 0.96908 0.99971 1.00199 1.01190 1.06383 1.10483 1.11683 1.13132 1.16070 1.17701 1.21175 1.27762 1.34145 1.38871 1.43289 1.46116 1.50097 1.53413 22.28447 22.41838 22.47820 22.53972 22.54819 22.59391 22.64327 22.66230 22.71557 22.74987 31.48337 31.48709 31.55535 31.58495 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 N N N N C C C C C C C C C C H H H H H H H H -0.248827 -0.090597 -0.044608 -0.659659 0.049321 -0.051093 0.196253 0.332977 -0.184832 -0.317791 -0.241137 -0.319340 -0.176811 -0.356145 0.281133 0.256975 0.217085 0.231013 0.238187 0.234373 0.343071 0.310454 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 N N N N C C C C C C C C C C -0.248827 -0.090597 -0.044608 -0.006134 0.049321 -0.051093 0.196253 0.332977 0.096300 -0.060816 -0.010124 -0.102255 0.061376 -0.121773 0.00000 1.44261779e-01 -4.78458936e-01 -4.89534579e-04 2.33116015e+02 -1.43862339e+00 1.45248849e+02 -7.88293242e-04 -4.57614275e-03 5.22820832e+01 -11.5390 -6.7772 -0.0009 -0.0007 -0.0003 7.2006 100.2707 126.5348 179.4108 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 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