Gaussian 09 GINC-KIMIK2021 CBGUSER 000193487 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.06729999999993 0 1 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26102.inp" -scrdir="/scratch/" chk=000193487.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 000193487 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 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 8 18 9 22 11 23 13 24 12 13 10 19 20 9 10 14 11 15 12 16 13 17 21 1.4192 0.9915 1.437 0.9964 1.415 1.0028 1.3611 0.9993 1.2082 1.2109 1.4868 1.0166 1.0248 1.5517 1.5517 1.1173 1.549 1.1122 1.5341 1.1303 1.5364 1.1211 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 13 10 10 19 1 1 1 9 9 10 2 2 2 8 8 11 7 7 7 8 8 12 3 3 3 9 9 13 5 5 10 4 4 6 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 18 22 23 24 19 20 20 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 13 17 13 17 17 10 21 21 6 11 11 110.8924 109.514 109.721 113.1678 110.4203 110.2786 106.512 108.3896 112.6489 103.307 110.1284 110.334 111.8097 105.1148 107.1184 110.1608 110.5291 111.1875 112.3989 108.3639 112.7553 110.8602 110.2896 106.769 107.6414 110.6686 107.8057 104.6043 108.807 112.922 111.8741 120.9476 123.076 115.9709 121.4295 110.6774 127.8816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 22 22 22 23 23 23 24 24 19 19 19 20 20 20 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 7 7 8 8 16 16 3 3 9 9 17 17 1 1 1 2 2 2 3 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 11 11 11 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 14 8 11 15 9 13 17 6 11 8 12 16 8 12 16 2 11 15 2 11 15 2 11 15 7 12 16 7 12 16 7 12 16 3 13 17 3 13 17 3 13 17 5 21 5 21 5 21 4 6 4 6 4 6 -73.7164 48.4019 169.2235 -170.451 71.9504 -50.5849 -39.1572 79.7277 -161.0589 3.0997 -178.0387 -129.982 107.6438 -13.1218 112.5746 -9.7997 -130.5653 -179.5302 -64.2711 61.2879 56.8244 172.0835 -62.3575 -67.0802 48.1788 173.7379 -51.1409 72.724 -170.6055 69.9907 -166.1444 -49.4739 -166.9645 -43.0997 73.5709 43.2476 -75.0293 160.127 -70.7485 170.9746 46.1309 164.3787 46.1018 -78.7419 -14.7399 166.0851 -136.0261 44.799 107.8477 -71.3273 107.8937 -73.337 -132.0395 46.7297 -6.5825 172.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 5050 NPrTT= 25957 LenC2= 4648 LenP2D= 15998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.93D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00273 0.00360 0.00392 0.00559 0.00853 0.01392 0.02193 0.02345 0.02751 0.02949 0.03842 0.04097 0.04387 0.04615 0.04976 0.05163 0.05362 0.05593 0.05733 0.05763 0.06512 0.07368 0.07446 0.08014 0.14090 0.15793 0.15998 0.16025 0.16076 0.16446 0.16501 0.17062 0.17381 0.17926 0.18847 0.19331 0.20540 0.20960 0.22030 0.22877 0.23996 0.26349 0.27900 0.28548 0.28861 0.29712 0.30810 0.31251 0.31710 0.31934 0.32526 0.33654 0.34828 0.40730 0.42242 0.42713 0.43710 0.44887 0.47234 0.47691 0.47840 0.48909 0.52163 0.88500 0.99983 RFO step: Lambda=-1.46550209D-07. 1 2 3 0.00167179 0.00000151 0.00000000 0.00000102 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.74280 1.92644 2.79295 1.88975 2.77571 1.88966 2.60870 1.88471 2.37025 2.38568 2.78574 1.93270 1.94785 2.91789 2.97883 2.08970 2.92785 2.09776 2.87933 2.09970 2.89508 2.07742 2.10903 1.78041 1.86481 1.84295 1.92743 2.01110 1.94393 1.96496 1.90067 1.88983 1.88773 1.93800 1.90586 1.94061 1.89010 1.89205 1.93556 1.93049 1.89952 1.91617 1.89953 1.91830 1.99255 1.91670 1.86351 1.87184 1.91542 1.88561 1.86936 1.91290 1.93683 1.94248 2.15248 2.12125 2.00945 2.13881 1.97552 2.16862 -1.63974 0.46942 2.57417 -3.08385 1.10409 -1.00073 -0.65044 1.43444 -2.75451 0.03863 -3.08037 -1.79650 2.38703 0.28318 2.22094 0.12129 -1.98256 3.02241 -1.18975 0.91672 0.94307 3.01410 -1.16261 -1.20292 0.86811 2.97458 -0.56823 1.53242 -2.72682 1.51760 -2.66494 -0.64099 -2.63975 -0.53911 1.48484 0.85392 -1.21417 2.91660 -1.21593 2.99916 0.84675 2.97073 0.90264 -1.24978 -0.11082 3.02525 -2.20004 0.93603 2.06446 -1.08265 1.68120 -1.43735 -2.51551 0.64913 -0.36643 2.79821 -0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00006 0.00002 0.00001 -0.00001 0.00016 -0.00002 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00007 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00001 -0.00003 -0.00006 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00013 0.00002 -0.00001 0.00002 0.00000 0.00005 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00014 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00006 -0.00006 -0.00002 -0.00003 -0.00009 -0.00011 0.00002 0.00003 0.00005 -0.00006 -0.00003 -0.00001 -0.00007 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00003 0.00006 -0.00006 0.00003 -0.00004 0.00005 -0.00003 0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00052 -0.00057 -0.00053 0.00006 0.00010 0.00005 0.00004 0.00009 0.00007 0.00002 -0.00009 -0.00062 -0.00067 -0.00074 -0.00036 -0.00040 -0.00047 -0.00006 -0.00010 -0.00006 -0.00007 -0.00011 -0.00007 0.00000 -0.00004 0.00000 0.00081 0.00087 0.00092 0.00081 0.00088 0.00093 0.00073 0.00079 0.00084 -0.00006 -0.00010 -0.00010 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00069 0.00055 0.00067 0.00053 0.00068 0.00055 -0.00001 -0.00011 0.00000 -0.00011 0.00001 -0.00010 -0.00008 0.00007 0.00014 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00005 0.00002 0.00018 0.00004 0.00006 0.00000 0.00073 -0.00004 -0.00005 -0.00005 -0.00023 -0.00011 -0.00016 0.00002 -0.00005 -0.00046 0.00004 0.00018 -0.00007 -0.00012 -0.00005 -0.00022 -0.00003 0.00012 -0.00016 -0.00020 0.00014 0.00013 -0.00002 -0.00008 -0.00008 -0.00001 0.00003 0.00015 0.00020 0.00014 -0.00012 -0.00030 -0.00036 0.00042 0.00000 -0.00005 0.00011 -0.00008 -0.00008 0.00011 -0.00010 0.00000 0.00010 0.00002 0.00006 -0.00008 -0.00020 -0.00040 -0.00027 -0.00049 -0.00042 -0.00051 -0.00017 -0.00030 -0.00013 -0.00006 0.00002 -0.00205 -0.00189 -0.00244 -0.00157 -0.00141 -0.00197 -0.00003 -0.00014 0.00006 -0.00003 -0.00014 0.00006 -0.00016 -0.00027 -0.00007 0.00147 0.00158 0.00172 0.00139 0.00150 0.00164 0.00152 0.00163 0.00177 -0.00005 0.00006 0.00003 0.00003 0.00014 0.00011 -0.00010 0.00000 -0.00002 0.00049 0.00027 0.00035 0.00013 0.00070 0.00048 0.00051 0.00058 0.00043 0.00051 0.00034 0.00042 -0.00009 0.00020 0.00016 0.00004 0.00000 -0.00003 0.00006 0.00001 0.00007 0.00003 0.00020 0.00005 0.00009 -0.00003 0.00087 -0.00004 -0.00002 -0.00005 -0.00024 -0.00014 -0.00016 0.00001 -0.00005 -0.00045 -0.00002 0.00012 -0.00009 -0.00015 -0.00014 -0.00033 -0.00001 0.00014 -0.00011 -0.00026 0.00011 0.00013 -0.00010 -0.00007 -0.00005 -0.00002 0.00005 0.00017 0.00016 0.00019 -0.00018 -0.00027 -0.00041 0.00047 -0.00003 -0.00002 0.00010 -0.00004 -0.00009 0.00008 -0.00009 -0.00003 0.00011 -0.00002 0.00006 -0.00004 -0.00073 -0.00096 -0.00079 -0.00043 -0.00032 -0.00046 -0.00013 -0.00021 -0.00007 -0.00004 -0.00007 -0.00267 -0.00256 -0.00318 -0.00193 -0.00182 -0.00244 -0.00009 -0.00024 0.00000 -0.00010 -0.00025 -0.00001 -0.00016 -0.00031 -0.00007 0.00228 0.00245 0.00265 0.00220 0.00237 0.00256 0.00225 0.00242 0.00262 -0.00011 -0.00005 -0.00007 0.00006 0.00012 0.00010 -0.00012 -0.00005 -0.00007 0.00118 0.00082 0.00103 0.00066 0.00139 0.00103 0.00050 0.00047 0.00043 0.00040 0.00035 0.00032 2.74271 1.92664 2.79311 1.88979 2.77571 1.88963 2.60876 1.88472 2.37032 2.38571 2.78594 1.93275 1.94794 2.91786 2.97970 2.08966 2.92784 2.09770 2.87909 2.09956 2.89492 2.07743 2.10898 1.77996 1.86479 1.84308 1.92734 2.01095 1.94379 1.96463 1.90066 1.88998 1.88762 1.93774 1.90597 1.94074 1.89000 1.89198 1.93550 1.93047 1.89957 1.91634 1.89969 1.91849 1.99237 1.91643 1.86311 1.87230 1.91539 1.88559 1.86946 1.91286 1.93674 1.94256 2.15239 2.12122 2.00956 2.13879 1.97558 2.16858 -1.64046 0.46845 2.57338 -3.08429 1.10377 -1.00119 -0.65058 1.43424 -2.75458 0.03858 -3.08044 -1.79917 2.38447 0.28000 2.21902 0.11947 -1.98500 3.02232 -1.18999 0.91673 0.94297 3.01385 -1.16262 -1.20308 0.86780 2.97451 -0.56595 1.53487 -2.72418 1.51980 -2.66256 -0.63843 -2.63750 -0.53668 1.48745 0.85380 -1.21422 2.91653 -1.21587 2.99929 0.84686 2.97061 0.90259 -1.24984 -0.10964 3.02607 -2.19902 0.93669 2.06585 -1.08163 1.68170 -1.43688 -2.51508 0.64953 -0.36608 2.79853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000026 0.007193 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.223121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 8 18 9 22 11 23 13 24 12 13 10 19 20 9 10 14 11 15 12 16 13 17 21 1.4514 1.0194 1.478 1.0 1.4688 1.0 1.3805 0.9973 1.2543 1.2624 1.4741 1.0227 1.0308 1.5441 1.5763 1.1058 1.5494 1.1101 1.5237 1.1111 1.532 1.0993 1.1161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 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 8 9 11 13 10 10 19 1 1 1 9 9 10 2 2 2 8 8 11 7 7 7 8 8 12 3 3 3 9 9 13 5 5 10 4 4 6 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 18 22 23 24 19 20 20 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 13 17 13 17 17 10 21 21 6 11 11 102.0098 106.8455 105.5935 110.4334 115.2277 111.3789 112.5841 108.9006 108.2794 108.1591 111.039 109.1977 111.1889 108.2949 108.4064 110.8992 110.6087 108.8343 109.7882 108.8348 109.9104 114.1645 109.8188 106.7714 107.2483 109.7457 108.0377 107.1067 109.6012 110.9722 111.2958 123.3279 121.5385 115.1329 122.5445 113.1892 124.2526 -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 = 0.0|-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 = -0.0001|-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 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 18 18 18 22 22 22 23 23 23 24 24 19 19 19 20 20 20 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 7 7 8 8 16 16 3 3 9 9 17 1 1 1 2 2 2 3 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 11 11 11 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 9 10 14 8 11 15 9 13 17 6 11 8 12 16 8 12 16 2 11 15 2 11 15 2 11 15 7 12 16 7 12 16 7 12 16 3 13 17 3 13 17 3 13 17 5 21 5 21 5 21 4 6 4 6 4 -93.95 26.8957 147.4893 -176.6918 63.2596 -57.3374 -37.2677 82.1875 -157.8217 2.2131 -176.4922 -102.9318 136.7667 16.2253 127.2508 6.9492 -113.5922 173.1712 -68.1674 52.5244 54.0339 172.6953 -66.6128 -68.9221 49.7393 170.4312 -32.5569 87.8011 -156.2354 86.9523 -152.6896 -36.7262 -151.2467 -30.8886 85.0748 48.9259 -69.567 167.1089 -69.6676 171.8395 48.5154 170.2101 51.7172 -71.6069 -6.3494 173.3342 -126.0532 53.6304 118.285 -62.0314 96.3256 -82.354 -144.1279 37.1925 -20.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.06729999999993 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620871 0.000000 3.688986 2.664239 0.000000 4.747834 4.308484 3.239126 0.000000 3.838993 5.137671 6.430351 8.219775 0.000000 5.111905 2.968505 3.057526 2.244473 7.789160 0.000000 2.823996 3.547723 5.299416 6.191638 2.767930 5.672807 0.000000 1.419166 2.373901 3.052436 4.748122 3.552124 4.494862 2.464155 0.000000 2.410617 1.436992 2.439060 3.550348 4.870044 2.977780 3.038115 1.551659 0.000000 2.473404 2.808631 4.380588 6.026738 2.391579 5.406761 1.486825 1.551683 2.544102 0.000000 2.947313 2.403105 1.414981 2.385385 6.097837 2.472180 4.476178 2.548135 1.549048 3.914672 0.000000 3.095830 4.101588 5.270553 7.273665 1.208236 6.798550 2.515668 2.532202 3.887870 1.534090 5.050529 0.000000 4.260103 3.009513 2.385876 1.361089 7.357855 1.210893 5.360266 3.886097 2.508932 5.052924 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85954 0.94138 0.89721 1.32673 1.13478 1.00671 0.52256 0.34017 0.26678 1.13228 0.85954 0.93650 0.92053 1.19525 1.24658 1.01944 0.42771 0.45364 0.28608 1.13230 0.85950 0.94442 0.90320 1.33389 1.10238 1.02135 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-1.3697 3.0570 -1.1263 3.5341 -82.8101 -75.2801 -75.1837 -2.0756 -5.8443 4.7722 -5.0522 2.4779 2.5743 -2.0756 -5.8443 4.7722 -147.7553 -6.5804 5.5730 15.5117 19.4696 26.8809 -2.1995 -0.6671 -3.0808 -8.1862 -3100.4745 -396.5961 -391.0062 -34.2982 -56.7047 10.6979 4.1328 87.3311 20.5441 -511.6500 -522.9740 -121.4410 68.3869 -1.0095 12.8391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.06729999999993 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717878 0.000000 3.782102 2.764367 0.000000 4.959271 4.363485 3.217818 0.000000 3.859509 5.202087 6.317920 8.412866 0.000000 5.093221 2.832918 3.150811 2.318302 7.753119 0.000000 2.625281 3.847613 5.441007 6.596378 2.739054 5.878055 0.000000 1.451429 2.449755 3.052033 4.864027 3.560096 4.422613 2.481597 0.000000 2.437777 1.477965 2.468947 3.671247 4.919091 2.902269 3.256370 1.544081 0.000000 2.454929 2.886831 4.410223 6.193654 2.448440 5.340191 1.474150 1.576327 2.572277 0.000000 3.009818 2.455803 1.468841 2.432756 6.095550 2.473462 4.638695 2.543384 1.549354 3.943479 0.000000 3.208687 4.033351 5.142198 7.380107 1.254283 6.637902 2.454493 2.536739 3.848454 1.523675 5.007294 0.000000 4.314423 3.006183 2.428606 1.380465 7.404728 1.262449 5.622746 3.885429 2.517961 5.090189 1.532013 6.314704 0.000000 2.080846 2.762321 2.641666 5.101390 3.715356 4.770834 3.397654 1.105823 2.174849 2.228844 2.693263 2.606584 4.164302 0.000000 2.619765 2.141776 3.422213 3.717893 5.216739 2.955678 3.019014 2.173288 1.110085 2.852027 2.190279 4.308207 2.693569 3.081152 0.000000 3.353756 2.324312 4.422080 6.246200 3.121127 4.997721 2.179150 2.174895 2.599952 1.111112 4.056923 2.135447 5.001821 2.698343 2.917419 0.000000 2.626726 3.410632 2.077489 2.521375 6.165436 3.336177 4.749024 2.712701 2.197325 4.235385 1.099323 5.198884 2.186071 2.861283 2.616134 4.609152 0.000000 1.019428 4.022415 4.626531 5.528382 3.578411 5.479592 1.883445 1.939495 2.830305 2.286781 3.709239 3.151830 4.843844 2.810371 2.672057 3.240399 3.418158 0.000000 3.335514 3.853797 5.804829 6.622820 3.573926 5.689292 1.022739 3.090466 3.423673 2.122334 4.877931 3.277107 5.615911 4.089664 2.931447 2.382290 5.104746 2.567076 0.000000 3.204027 4.771946 6.270479 7.553779 2.198999 6.901039 1.030759 3.231814 4.219909 2.084081 5.554446 2.419678 6.613262 3.989089 4.036891 2.835426 5.582058 2.417679 1.708265 0.000000 3.677046 4.036211 4.811628 7.432224 2.069597 6.685248 3.460120 2.802625 4.045975 2.238665 5.001314 1.116051 6.353693 2.425267 4.742948 2.560632 5.262475 3.893104 4.235496 3.530207 0.000000 4.428855 1.000012 3.039090 3.993146 6.148241 2.071812 4.562078 3.307639 2.010230 3.783389 2.627733 5.005908 2.618993 3.663576 2.366856 3.170803 3.670257 4.703668 4.395385 5.533762 5.030579 0.000000 4.136785 2.170726 0.999964 3.802948 6.129644 3.078340 5.339117 3.087321 2.435403 4.177221 1.986724 4.895952 2.749781 2.677448 3.452507 3.958645 2.855450 4.872719 5.633116 6.174776 4.496135 2.464385 0.000000 5.873459 4.925141 4.011137 0.997345 9.258443 2.411592 7.328483 5.723262 4.416041 6.967149 3.304808 8.213556 1.965125 5.997589 4.358916 6.921066 3.505329 6.374110 7.248005 8.312519 8.274361 4.378110 4.472231 0.000000 1.7663341 0.3611386 0.3562010 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= 149 149 149 149 149 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 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 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= 5050 NPrTT= 25957 LenC2= 4641 LenP2D= 15934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.117490387154 -740.217518907635 -0.100028520480 -740.350651547287 -0.133132639652 -739.729531780367 0.621119766919 -740.354883921733 -0.625352141366 -740.423895215199 -0.069011293466 -740.424732479859 -0.000837264661 -740.424819289079 -0.000086809220 -740.424821670553 -0.000002381474 -740.424679195064 0.000142475488 -740.424679027441 0.000000167623 -740.424679345087 -0.000000317645 -740.424679380931 -0.000000035844 -740.424679391958 -0.000000011027 -740.424679392609 -0.000000000651 -740.424679392694 -0.000000000086 -740.424679392684 0.000000000011 -740.424679393 17 7.378372410796e+02 -3.477778725655e+03 1.130316143577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38874736e-01 1.20272700e+00 -4.43107949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007511862 -0.004736480 0.028378294 -0.006061889 0.007128185 -0.029308024 -0.002364619 -0.029101727 -0.021915949 -0.014626767 -0.003876448 0.026426374 0.066917859 0.019489951 0.018220430 -0.012491768 0.034605954 -0.064303358 0.003481251 -0.007549818 -0.004704865 -0.009669831 -0.001901305 -0.012621923 0.005903111 -0.006970504 0.008735571 -0.008703565 -0.000752670 -0.004127563 -0.000242393 0.011013528 0.020853412 -0.057869939 -0.003412776 -0.013783775 0.022365205 -0.026963458 0.050021612 -0.001743056 0.008308894 -0.004134991 0.002702983 -0.004611005 0.004721937 0.002415521 -0.002995879 0.011440382 -0.001232480 0.011856555 -0.010227712 0.000798154 0.004646389 -0.004859195 -0.005097570 0.009816787 -0.004241699 0.005758083 -0.002375026 0.005220400 -0.002553560 -0.011534678 -0.003275379 0.000401095 -0.001492717 -0.000141151 0.000983522 0.002150023 0.006309095 0.003418792 -0.000741775 -0.002681922 0.066917859 0.018336512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.445601658472 -740.445617687000 -0.000016028528 -740.445617617536 0.000000069464 -740.445617780347 -0.000000162811 -740.445617783611 -0.000000003265 -740.445617790399 -0.000000006787 -740.445617790709 -0.000000000310 -740.445617790744 -0.000000000035 -740.445617790757 -0.000000000013 -740.445617791 9 7.372485285555e+02 -3.460979366107e+03 1.122168920086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -18.840368 -18.797843 -18.789632 -18.787313 -18.780666 -18.751727 -14.012200 -10.063848 -10.006539 -9.981823 -9.976628 -9.966533 -9.959980 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85945 0.94465 0.91893 1.25705 1.17801 1.00244 0.47498 0.36715 0.30335 1.13234 0.85950 0.93902 0.93040 1.16456 1.27273 1.00271 0.39955 0.47802 0.30457 1.13240 0.85940 0.95088 0.92094 1.33116 1.05734 1.03523 0.52438 0.36055 0.23959 1.13238 0.85934 0.95893 0.88345 1.03658 1.22922 1.17859 0.24285 0.45792 0.40062 1.13258 0.85912 0.98163 0.86266 1.08939 1.27238 0.99423 0.23078 0.42515 0.34815 1.13253 0.85919 0.97349 0.85882 1.25565 1.04959 1.07203 0.44579 0.34054 0.28605 1.15926 0.83125 0.82106 0.79577 1.02562 0.93322 1.13233 0.31313 0.19956 0.47314 1.17444 0.81400 0.73881 0.57113 0.86118 0.95129 0.73313 0.02257 0.19966 0.03164 1.17449 0.81398 0.74550 0.56497 0.89995 0.93768 0.70052 0.06792 0.26626 0.02837 1.17432 0.81409 0.73057 0.59058 0.89016 0.81816 0.90486 0.03828 0.04205 0.17908 1.17439 0.81402 0.74182 0.59307 0.86568 0.75529 0.94940 0.04344 0.02971 0.21116 1.17469 0.81388 0.80141 0.46887 0.85284 0.91320 0.69198 0.05664 0.15989 0.14818 1.17472 0.81385 0.81468 0.24431 0.86443 0.76444 0.78331 0.09852 0.15166 0.07613 0.51387 0.24054 0.51320 0.25127 0.50065 0.21050 0.50719 0.19355 0.45528 0.16488 0.49853 0.20236 0.48332 0.18502 0.50967 0.29975 0.46585 0.15116 0.47445 0.17131 0.46998 0.14488 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 O O O N C C C C C C H H H H H H H H H H H -0.438382 -0.483398 -0.411856 -0.379884 -0.196069 -0.273680 -0.684329 -0.097843 -0.199624 -0.182137 -0.177982 -0.081585 0.213958 0.245595 0.235532 0.288854 0.299253 0.379839 0.299113 0.331664 0.190580 0.382997 0.354244 0.385141 0.00000 -7.63981083e-01 1.40507504e+00 -6.70536712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9418 3.5713 -1.7043 4.4079 -80.0325 -74.0302 -80.4707 0.7578 -5.6883 5.6823 -1.8547 4.1476 -2.2929 0.7578 -5.6883 5.6823 -162.0766 1.6785 0.4462 18.8882 33.4971 21.2524 -3.1123 -5.9317 -0.4275 -6.4662 -3032.6768 -376.3557 -424.7796 23.1960 -27.8663 21.6558 10.2042 68.4603 10.5895 -540.4945 -563.5539 -126.5185 60.1437 7.2091 9.1799 0 -740.4456178 6.775E-9 4.045E-5 -1.3789392,3.083635,-1.7046959,0.5633963,-4.2291423,4.2246811 C01 [X(C6H11N1O6)] -0.7639811 1.405075 -0.6705367 @ -0.000003950 -0.000008640 0.000028462 0.000032989 -0.000006413 -0.000029220 0.000017117 0.000057775 -0.000033586 0.000013724 0.000011669 -0.000021276 0.000012250 0.000005975 0.000006786 0.000003258 -0.000004103 -0.000019871 0.000021604 0.000022008 0.000010504 -0.000096046 -0.000120568 0.000039495 -0.000024301 0.000038849 0.000066051 0.000161896 0.000044125 -0.000144681 -0.000022112 -0.000024519 -0.000019116 -0.000082959 -0.000017293 0.000007422 0.000002249 -0.000004036 0.000064626 0.000006475 0.000014002 0.000026756 0.000015798 -0.000012549 -0.000014817 -0.000040025 0.000010607 0.000046492 0.000015856 0.000011921 0.000004938 -0.000025436 -0.000031177 -0.000042459 0.000013662 0.000017055 -0.000025996 0.000010357 0.000010936 -0.000007990 0.000002349 0.000001503 -0.000002583 -0.000020410 0.000002570 0.000009482 -0.000022409 -0.000020764 0.000038664 0.000008063 0.000001068 0.000011917 182.06729999999993 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000193487 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.06729999999993 0 1 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26932.inp" -scrdir="/scratch/" chk=000193487-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 000193487 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 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000053 0.068020 0.020872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.966907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.1163099845 152 356 152 51 51 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 0 182.06729999999993 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717878 0.000000 3.782102 2.764367 0.000000 4.959271 4.363485 3.217818 0.000000 3.859510 5.202087 6.317920 8.412866 0.000000 5.093220 2.832918 3.150810 2.318302 7.753119 0.000000 2.625281 3.847613 5.441006 6.596378 2.739054 5.878055 0.000000 1.451429 2.449755 3.052032 4.864026 3.560097 4.422612 2.481597 0.000000 2.437777 1.477965 2.468947 3.671247 4.919091 2.902269 3.256370 1.544080 0.000000 2.454929 2.886830 4.410222 6.193653 2.448441 5.340190 1.474150 1.576328 2.572276 0.000000 3.009818 2.455803 1.468841 2.432756 6.095551 2.473461 4.638695 2.543384 1.549354 3.943479 0.000000 3.208687 4.033351 5.142198 7.380107 1.254283 6.637901 2.454492 2.536739 3.848454 1.523675 5.007294 0.000000 4.314423 3.006184 2.428606 1.380466 7.404729 1.262449 5.622746 3.885429 2.517961 5.090189 1.532012 6.314703 0.000000 2.080847 2.762321 2.641666 5.101390 3.715357 4.770834 3.397655 1.105823 2.174849 2.228844 2.693263 2.606584 4.164302 0.000000 2.619765 2.141776 3.422212 3.717894 5.216740 2.955678 3.019014 2.173288 1.110085 2.852027 2.190278 4.308206 2.693569 3.081152 0.000000 3.353756 2.324312 4.422080 6.246200 3.121128 4.997721 2.179150 2.174895 2.599952 1.111112 4.056924 2.135447 5.001822 2.698343 2.917418 0.000000 2.626726 3.410633 2.077489 2.521375 6.165436 3.336177 4.749024 2.712701 2.197326 4.235384 1.099324 5.198884 2.186071 2.861283 2.616135 4.609152 0.000000 1.019428 4.022415 4.626531 5.528382 3.578411 5.479593 1.883445 1.939495 2.830305 2.286781 3.709240 3.151830 4.843845 2.810372 2.672057 3.240400 3.418158 0.000000 3.335513 3.853798 5.804828 6.622820 3.573926 5.689293 1.022739 3.090466 3.423673 2.122334 4.877931 3.277106 5.615911 4.089664 2.931447 2.382290 5.104746 2.567076 0.000000 3.204027 4.771947 6.270479 7.553778 2.199000 6.901039 1.030759 3.231814 4.219908 2.084082 5.554446 2.419678 6.613261 3.989090 4.036891 2.835427 5.582058 2.417678 1.708264 0.000000 3.677047 4.036212 4.811628 7.432224 2.069597 6.685248 3.460121 2.802626 4.045976 2.238666 5.001315 1.116052 6.353694 2.425268 4.742948 2.560633 5.262475 3.893104 4.235496 3.530208 0.000000 4.428854 1.000012 3.039089 3.993146 6.148241 2.071812 4.562077 3.307638 2.010229 3.783388 2.627732 5.005907 2.618993 3.663575 2.366855 3.170802 3.670257 4.703668 4.395385 5.533761 5.030579 0.000000 4.136785 2.170726 0.999964 3.802948 6.129645 3.078339 5.339117 3.087321 2.435403 4.177221 1.986724 4.895952 2.749781 2.677448 3.452506 3.958645 2.855450 4.872719 5.633116 6.174777 4.496136 2.464385 0.000000 5.873459 4.925141 4.011136 0.997346 9.258443 2.411592 7.328483 5.723262 4.416042 6.967149 3.304808 8.213556 1.965125 5.997589 4.358916 6.921066 3.505330 6.374111 7.248005 8.312519 8.274362 4.378110 4.472230 0.000000 C6H11NO6 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 0 182.06729999999993 AuxInfo=1/0/N:12,10,8,9,11,13,7,5,1,2,3,4,6/CRV:1.3,6.3,8.1,13.1/rA:24OOOOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;;s1;s2s8;s7s8;s3s9;s5s10;s4s6s11;s8;s9;s10;s11;s1;s7;s7;s12;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7663342 0.3611386 0.3562010 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= 25957 LenC2= 4641 LenP2D= 15934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.145159486509 -740.235385101531 -0.090225615021 -740.341687967438 -0.106302865908 -739.428295099647 0.913392867792 -740.339013234711 -0.910718135064 -740.443898406771 -0.104885172060 -740.445534764717 -0.001636357946 -740.445701750815 -0.000166986099 -740.445712687694 -0.000010936878 -740.445723992869 -0.000011305175 -740.445572774150 0.000151218719 -740.445572840841 -0.000000066691 -740.445572914538 -0.000000073697 -740.445572980544 -0.000000066005 -740.445572997292 -0.000000016748 -740.445572997513 -0.000000000221 -740.445572997572 -0.000000000058 -740.445572997577 -0.000000000005 -740.445572998 18 7.372487539115e+02 -3.460979764571e+03 1.122169127678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408910. 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= 11628 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= 6.87D-15 1.33D-09 XBig12= 1.34D+02 4.37D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.87D-15 1.33D-09 XBig12= 6.81D+01 2.45D+00. 72 vectors produced by pass 2 Test12= 6.87D-15 1.33D-09 XBig12= 2.19D-01 6.39D-02. 72 vectors produced by pass 3 Test12= 6.87D-15 1.33D-09 XBig12= 1.75D-04 1.26D-03. 50 vectors produced by pass 4 Test12= 6.87D-15 1.33D-09 XBig12= 1.41D-08 9.26D-06. 5 vectors produced by pass 5 Test12= 6.87D-15 1.33D-09 XBig12= 1.00D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 6.87D-15 1.33D-09 XBig12= 3.59D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.944 -2.478 80.408 3.471 -0.614 78.859 174.514 -0.044 160.150 2.669 5.449 136.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.500S 2017-10-22T12:41:49.000+02:00 -18.84036 -18.79783 -18.78964 -18.78732 -18.78067 -18.75170 -14.01220 -10.06384 -10.00654 -9.98182 -9.97663 -9.96653 -9.95998 -1.04835 -0.98206 -0.97384 -0.95936 -0.93860 -0.93109 -0.83252 -0.72503 -0.69477 -0.64733 -0.58410 -0.54690 -0.53577 -0.49943 -0.49295 -0.48551 -0.46167 -0.44499 -0.44135 -0.43141 -0.41960 -0.41275 -0.39931 -0.39203 -0.36817 -0.36703 -0.35154 -0.34974 -0.31893 -0.30679 -0.29846 -0.28017 -0.27515 -0.25920 -0.23780 -0.23420 -0.23168 -0.21752 -0.09460 -0.08688 0.01469 0.02246 0.03352 0.07863 0.08480 0.08809 0.10173 0.11146 0.11596 0.12226 0.13325 0.13590 0.14964 0.16018 0.16206 0.17963 0.18668 0.19024 0.21214 0.22912 0.23985 0.25661 0.26869 0.29233 0.30025 0.31228 0.32825 0.34502 0.35485 0.37188 0.38856 0.39499 0.41198 0.41635 0.43555 0.43986 0.45143 0.46145 0.48669 0.49008 0.49377 0.54248 0.57211 0.58807 0.60675 0.61409 0.63510 0.65171 0.66940 0.68859 0.69568 0.71914 0.72928 0.75303 0.77384 0.78055 0.79688 0.80433 0.84258 0.86061 0.87610 0.89530 0.90256 0.92892 0.95289 0.96869 0.98416 1.00268 1.01158 1.02696 1.03899 1.07889 1.09351 1.13099 1.13726 1.17281 1.20398 1.26284 1.38282 1.39706 1.51556 1.62826 1.64316 1.65934 1.70008 1.76358 22.33527 22.44717 22.50215 22.56375 22.60947 22.62926 31.44890 41.41256 41.47481 41.48250 41.49976 41.50750 41.53544 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 O O O N C C C C C C H H H H H H H H H H H -0.438456 -0.483412 -0.411876 -0.379902 -0.196047 -0.273713 -0.684357 -0.097497 -0.199727 -0.182237 -0.177875 -0.081629 0.213986 0.245545 0.235530 0.288875 0.299233 0.379820 0.299115 0.331678 0.190574 0.382996 0.354237 0.385138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O N C C C C C C -0.058636 -0.100415 -0.057639 0.005236 -0.196047 -0.273713 -0.053564 0.148048 0.035803 0.106639 0.121358 0.108945 0.213986 0.00000 -7.49782666e-01 -8.64858471e-01 -1.30275177e+00 1.18944124e+02 -2.47763806e+00 8.04077662e+01 3.47121834e+00 -6.13722308e-01 7.88592554e+01 -16.0063 -8.2420 0.0003 0.0008 0.0009 7.4049 35.1628 44.4759 60.7590 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 35.0569 44.4643 60.7344 81.7901 97.9247 136.1220 190.2180 222.3007 236.8067 260.8745 270.7774 302.9761 322.6161 336.4348 362.2621 456.9578 465.0482 515.6613 580.3347 625.5708 650.1091 667.9223 681.2141 727.4207 751.0116 801.9809 820.1807 841.1568 864.4469 912.2981 939.9266 946.3931 969.7005 1033.0724 1039.5960 1051.9067 1081.7401 1109.6487 1173.4159 1188.0901 1211.7342 1229.0474 1248.5042 1253.2760 1305.3971 1333.8105 1352.5546 1355.0766 1371.1527 1381.5322 1390.3945 1422.1601 1607.4570 1613.2568 1650.0992 2926.8748 2967.4847 2988.0045 3031.7909 3105.5282 3113.5866 3416.5142 3416.8348 3433.8339 3489.3046 3578.0121 5.3254 6.0089 9.1828 5.9232 7.2177 5.4265 7.8270 5.5715 3.9873 4.5643 6.5036 3.9358 3.8172 5.5130 1.2419 4.5739 3.7549 1.1548 4.1544 1.3192 1.2876 2.8239 3.6067 4.5248 3.5957 1.6369 2.4796 1.2035 3.4277 3.4850 2.6367 2.1937 4.2239 3.6782 3.6372 2.2078 2.0814 1.8341 1.3854 1.3920 1.2981 1.2463 1.3165 1.4026 1.4216 1.2603 1.5988 1.5355 1.2217 1.5539 1.3048 1.3546 1.9578 7.6047 1.9049 1.0873 1.0830 1.0843 1.0843 1.0641 1.0872 1.0590 1.0580 1.0646 1.0638 1.0912 0.0039 0.0070 0.0200 0.0233 0.0408 0.0592 0.1669 0.1622 0.1317 0.1830 0.2810 0.2129 0.2341 0.3677 0.0960 0.5627 0.4785 0.1809 0.8244 0.3042 0.3206 0.7423 0.9861 1.4107 1.1949 0.6203 0.9828 0.5017 1.5091 1.7089 1.3724 1.1576 2.3401 2.3129 2.3160 1.4394 1.4350 1.3306 1.1239 1.1577 1.1230 1.1092 1.2091 1.2980 1.4273 1.3211 1.7233 1.6612 1.3533 1.7474 1.4862 1.6142 2.9806 11.6611 3.0559 5.4879 5.6189 5.7039 5.8720 6.0462 6.2101 7.2833 7.2774 7.3959 7.6314 8.2310 0.7488 4.3675 0.4178 12.0158 3.2542 6.6861 7.0330 3.7591 15.3607 8.5544 3.9251 5.0132 7.2592 14.3799 5.6428 10.8115 19.4400 77.5291 56.9369 150.5295 225.6181 29.5905 32.3925 48.4997 59.0849 203.1596 30.6592 83.7350 51.1006 11.9297 70.7229 10.6401 28.7031 41.8659 52.6316 65.4497 227.8468 21.2320 48.9341 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