Gaussian 09 GINC-KIMIK2124 CBGUSER 000066141 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19719.inp" -scrdir="/scratch/" chk=000066141.chk nprocshared=8 mem=31GB #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 000066141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 11 9 22 9 10 5 8 10 6 9 12 7 13 14 8 15 16 17 18 11 19 20 21 1.3555 0.981 1.222 1.2321 1.457 1.4606 1.3862 1.5243 1.4991 1.0952 1.5267 1.0968 1.0942 1.5211 1.0965 1.0936 1.0935 1.0953 1.5078 1.0941 1.093 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 13 6 6 6 8 8 15 4 4 4 7 7 17 1 1 2 3 3 4 10 10 10 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 22 8 10 10 6 9 12 9 12 12 7 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 2 5 5 4 11 11 19 20 21 20 21 21 111.9275 111.1402 122.496 125.945 104.7192 107.1443 109.6165 111.7995 113.2855 109.9606 103.4417 109.76 113.7413 109.2504 112.2213 108.3088 103.2847 109.9132 112.906 110.11 112.587 107.9935 104.8695 110.8224 107.99 112.76 111.1627 109.0889 124.27 110.6805 125.0494 124.1328 120.3436 115.5215 109.462 110.3855 110.0659 108.3123 108.4906 110.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 22 22 8 8 8 10 10 10 5 5 5 10 10 10 5 5 8 8 4 4 4 9 9 9 12 12 12 4 4 6 6 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 2 5 6 9 12 6 9 12 7 17 18 7 17 18 3 11 3 11 7 13 14 7 13 14 7 13 14 1 2 1 2 1 2 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 0.0148 179.8953 -11.2493 107.6228 -133.0886 161.7284 -79.3995 39.889 -11.1981 -133.151 107.4184 176.1194 54.1665 -65.2641 8.0992 -172.42 -179.9978 -0.517 28.9299 -87.5606 150.9289 -86.749 156.7605 35.25 148.3332 31.8427 -89.6678 150.3373 -29.7833 -95.4729 84.4064 31.2706 -148.8501 -35.5046 81.9648 -157.3882 81.3453 -161.1853 -40.5383 -158.5153 -41.0459 79.6011 28.873 149.5526 -87.5789 -88.4581 32.2215 155.09 150.9708 -88.3496 34.5189 -3.4464 -122.578 115.7092 177.0516 57.92 -63.7928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 129 132 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= 3916 NPrTT= 19965 LenC2= 3781 LenP2D= 13524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.24D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00328 0.00618 0.00765 0.00859 0.01954 0.02283 0.02732 0.03124 0.03538 0.04081 0.04692 0.04918 0.05226 0.05628 0.05953 0.06274 0.06603 0.06802 0.06930 0.07013 0.07073 0.07340 0.08354 0.09330 0.10720 0.13651 0.15408 0.15915 0.16164 0.16255 0.19767 0.21424 0.23801 0.24786 0.25086 0.25337 0.26426 0.27818 0.28986 0.29583 0.31755 0.32639 0.34041 0.34092 0.34215 0.34271 0.34332 0.34378 0.34409 0.34462 0.34511 0.35066 0.36158 0.36770 0.47293 0.49267 0.51577 0.81890 0.92952 RFO step: Lambda=-1.59210522D-07. 1 2 3 0.00185698 0.00000260 0.00000000 0.00000219 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.64327 1.88112 2.35911 2.40403 2.78586 2.80917 2.61994 2.94243 2.90126 2.08173 2.93047 2.08793 2.08261 2.92761 2.08591 2.08364 2.08664 2.09572 2.88023 2.07871 2.08752 2.09081 1.90976 1.97049 2.08928 2.22013 1.79893 1.93657 1.94045 1.93839 1.97476 1.87558 1.80109 1.89738 1.96266 1.93328 1.97991 1.88783 1.80813 1.92093 1.96792 1.91513 1.95772 1.89293 1.80582 1.93841 1.93068 1.95651 1.94275 1.88962 2.14290 1.92341 2.21538 2.10460 2.14283 2.03574 1.89016 1.96311 1.92481 1.90982 1.89143 1.88336 0.04739 3.13397 -0.25048 1.82552 -2.37132 2.97201 -1.23517 0.85118 -0.15389 -2.25612 1.92829 2.89946 0.79723 -1.30154 -0.01840 3.11584 -3.06639 0.06785 0.55000 -1.50325 2.69002 -1.52474 2.70521 0.61529 2.64742 0.59418 -1.49574 2.71847 -0.48098 -1.57474 1.50900 0.59371 -2.60574 -0.65106 1.39556 -2.77157 1.37681 -2.85975 -0.74370 -2.77952 -0.73290 1.38315 0.49579 2.58566 -1.57807 -1.55489 0.53498 2.65444 2.62312 -1.57019 0.54926 -0.24774 -2.36060 1.81928 2.90138 0.78853 -1.31478 0.00003 -0.00002 -0.00006 0.00006 -0.00004 -0.00004 -0.00014 0.00000 -0.00012 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00011 0.00022 0.00033 -0.00010 -0.00011 -0.00031 0.00016 -0.00016 -0.00005 -0.00011 0.00000 0.00000 -0.00008 -0.00004 -0.00004 0.00003 -0.00003 -0.00023 -0.00005 -0.00003 0.00004 -0.00030 0.00016 -0.00015 0.00011 -0.00003 0.00002 0.00014 -0.00024 0.00021 -0.00009 -0.00001 -0.00020 -0.00001 0.00019 0.00000 0.00003 -0.00001 -0.00011 0.00008 -0.00039 0.00005 0.00033 -0.00017 -0.00004 0.00010 -0.00021 0.00023 0.00008 -0.00025 0.00024 0.00001 -0.00014 -0.00011 0.00024 0.00003 0.00028 -0.00037 0.00007 0.00009 -0.00010 -0.00026 -0.00017 0.00097 0.00069 0.00067 -0.00039 -0.00068 -0.00069 -0.00106 -0.00069 -0.00084 0.00041 0.00078 0.00064 0.00106 0.00077 -0.00052 -0.00081 -0.00047 -0.00060 -0.00049 -0.00037 -0.00049 -0.00038 -0.00022 -0.00034 -0.00023 -0.00199 -0.00190 -0.00216 -0.00207 -0.00211 -0.00203 -0.00019 -0.00070 -0.00029 -0.00034 -0.00085 -0.00045 -0.00016 -0.00067 -0.00027 0.00073 0.00047 0.00060 0.00104 0.00079 0.00091 0.00085 0.00060 0.00072 -0.00150 -0.00178 -0.00158 -0.00120 -0.00148 -0.00128 -0.00004 -0.00011 -0.00017 -0.00005 0.00008 -0.00007 -0.00015 0.00004 -0.00035 0.00000 -0.00012 -0.00002 -0.00004 -0.00009 0.00000 -0.00005 -0.00007 -0.00004 -0.00010 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00013 -0.00020 -0.00005 0.00002 -0.00007 0.00004 -0.00027 0.00032 0.00005 0.00013 -0.00005 -0.00009 0.00003 -0.00006 -0.00011 -0.00002 0.00016 0.00000 0.00004 -0.00008 -0.00005 0.00006 -0.00004 0.00014 -0.00012 0.00001 0.00003 0.00011 -0.00016 0.00012 -0.00019 0.00007 -0.00007 0.00012 0.00022 -0.00003 -0.00026 0.00001 0.00025 -0.00006 0.00074 0.00076 0.00112 0.00154 0.00156 0.00192 -0.00088 -0.00105 -0.00107 -0.00173 -0.00190 -0.00192 0.00008 -0.00028 0.00099 0.00063 -0.00025 -0.00023 -0.00021 -0.00026 -0.00024 -0.00022 -0.00051 -0.00049 -0.00047 -0.00170 -0.00202 -0.00173 -0.00205 -0.00183 -0.00215 -0.00027 -0.00034 -0.00034 -0.00014 -0.00021 -0.00021 -0.00026 -0.00032 -0.00033 0.00067 0.00077 0.00080 0.00074 0.00085 0.00088 0.00081 0.00092 0.00094 -0.00207 -0.00206 -0.00230 -0.00171 -0.00170 -0.00194 0.00006 0.00000 0.00005 0.00028 -0.00002 -0.00018 -0.00047 0.00019 -0.00051 -0.00005 -0.00023 -0.00002 -0.00004 -0.00017 -0.00004 -0.00009 -0.00004 -0.00008 -0.00032 -0.00008 -0.00005 0.00003 -0.00029 0.00016 -0.00002 -0.00010 -0.00009 0.00004 0.00006 -0.00020 -0.00006 0.00022 0.00004 -0.00007 -0.00007 0.00010 0.00003 -0.00003 -0.00012 -0.00013 0.00024 -0.00039 0.00010 0.00026 -0.00022 0.00002 0.00006 -0.00007 0.00011 0.00009 -0.00021 0.00035 -0.00015 -0.00002 -0.00030 0.00031 -0.00004 0.00040 -0.00015 0.00003 -0.00017 -0.00009 -0.00002 -0.00024 0.00171 0.00145 0.00180 0.00114 0.00088 0.00123 -0.00195 -0.00175 -0.00191 -0.00132 -0.00112 -0.00129 0.00114 0.00049 0.00047 -0.00018 -0.00072 -0.00083 -0.00070 -0.00063 -0.00073 -0.00060 -0.00073 -0.00083 -0.00071 -0.00369 -0.00392 -0.00389 -0.00412 -0.00394 -0.00417 -0.00046 -0.00104 -0.00063 -0.00048 -0.00106 -0.00065 -0.00042 -0.00100 -0.00059 0.00139 0.00125 0.00139 0.00178 0.00164 0.00178 0.00166 0.00151 0.00166 -0.00357 -0.00384 -0.00389 -0.00290 -0.00317 -0.00322 2.64332 1.88112 2.35917 2.40431 2.78584 2.80899 2.61947 2.94262 2.90075 2.08167 2.93024 2.08792 2.08256 2.92744 2.08587 2.08355 2.08661 2.09564 2.87990 2.07863 2.08747 2.09084 1.90946 1.97065 2.08926 2.22003 1.79885 1.93660 1.94051 1.93819 1.97471 1.87580 1.80113 1.89731 1.96260 1.93338 1.97994 1.88780 1.80801 1.92081 1.96816 1.91473 1.95782 1.89319 1.80559 1.93843 1.93074 1.95645 1.94286 1.88971 2.14269 1.92376 2.21522 2.10458 2.14253 2.03605 1.89012 1.96351 1.92465 1.90985 1.89126 1.88327 0.04737 3.13374 -0.24877 1.82696 -2.36952 2.97316 -1.23429 0.85241 -0.15584 -2.25787 1.92638 2.89814 0.79611 -1.30283 -0.01726 3.11633 -3.06592 0.06767 0.54927 -1.50407 2.68932 -1.52536 2.70447 0.61468 2.64669 0.59335 -1.49644 2.71478 -0.48491 -1.57863 1.50487 0.58977 -2.60991 -0.65152 1.39452 -2.77220 1.37633 -2.86081 -0.74435 -2.77994 -0.73390 1.38256 0.49718 2.58691 -1.57668 -1.55311 0.53662 2.65622 2.62478 -1.56868 0.55092 -0.25131 -2.36443 1.81540 2.89848 0.78535 -1.31800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000024 0.005941 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.767697e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 11 9 22 9 10 5 8 10 6 9 12 7 13 14 8 15 16 17 18 11 19 20 21 1.3988 0.9954 1.2484 1.2722 1.4742 1.4865 1.3864 1.5571 1.5353 1.1016 1.5507 1.1049 1.1021 1.5492 1.1038 1.1026 1.1042 1.109 1.5242 1.1 1.1047 1.1064 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 8 4 4 4 6 6 9 5 5 5 7 7 13 6 6 6 8 8 15 4 4 4 7 7 17 1 1 2 3 3 4 10 10 10 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 22 8 10 10 6 9 12 9 12 12 7 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 2 5 5 4 11 11 19 20 21 20 21 21 109.421 112.9007 119.7068 127.204 103.0714 110.957 111.1796 111.0614 113.1456 107.4626 103.1948 108.7119 112.4524 110.7686 113.4407 108.1649 103.5982 110.0614 112.7534 109.7287 112.1694 108.4567 103.4657 111.0627 110.6197 112.0998 111.3116 108.267 122.7794 110.2034 126.9317 120.5845 122.7749 116.6392 108.2982 112.478 110.2834 109.4245 108.3709 107.9083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 22 22 8 8 8 10 10 10 5 5 5 10 10 10 5 5 8 8 4 4 4 9 9 9 12 12 12 4 4 6 6 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 9 9 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 2 5 6 9 12 6 9 12 7 17 18 7 17 18 3 11 3 11 7 13 14 7 13 14 7 13 14 1 2 1 2 1 2 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 2.7151 179.5634 -14.3516 104.5944 -135.8664 170.2839 -70.7701 48.7691 -8.8173 -129.2661 110.4831 166.1267 45.6778 -74.573 -1.0543 178.5243 -175.6911 3.8875 31.5125 -86.1296 154.1269 -87.361 154.9969 35.2534 151.6861 34.044 -85.6995 155.7567 -27.5583 -90.2259 86.4591 34.017 -149.2981 -37.3029 79.9599 -158.799 78.8854 -163.8519 -42.6108 -159.255 -41.9922 79.2488 28.4065 148.1475 -90.4168 -89.0887 30.6523 152.0879 150.2938 -89.9652 31.4704 -14.1944 -135.2522 104.2373 166.237 45.1793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279499 0.000000 3.852489 3.609640 0.000000 3.522770 2.727703 2.314387 0.000000 2.349392 2.417579 2.872338 1.457030 0.000000 3.228678 3.222364 4.297069 2.361117 1.524258 0.000000 4.228347 3.318088 4.657582 2.363789 2.394976 1.526659 0.000000 4.552205 3.402007 3.669365 1.460611 2.406526 2.389929 1.521125 0.000000 1.355458 1.222046 3.225690 2.378623 1.499067 2.503529 3.137024 3.312618 0.000000 4.101568 3.374937 1.232072 1.386246 2.492960 3.676573 3.716708 2.536173 3.129179 0.000000 5.560958 4.483847 2.380856 2.448731 3.823815 4.734422 4.371039 2.898782 4.484518 1.507808 0.000000 2.442621 3.233027 2.696866 2.096134 1.095178 2.200589 3.332425 3.220200 2.137175 2.679998 4.089564 0.000000 3.969372 4.244111 4.628056 2.838864 2.157985 1.096849 2.153585 2.794716 3.413863 4.017907 4.979149 2.394354 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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 -18.81440 -18.76487 -18.72278 -14.02318 -10.03328 -9.98926 -9.95225 -9.93756 -9.91757 -9.90932 -9.88961 -1.03892 -0.95887 -0.95198 -0.87997 -0.74488 -0.71101 -0.66572 -0.61843 -0.57831 -0.55343 -0.50217 -0.48811 -0.43866 -0.43134 -0.41679 -0.41321 -0.39999 -0.38919 -0.38340 -0.37180 -0.35184 -0.34212 -0.33002 -0.32729 -0.32509 -0.30990 -0.30894 -0.28182 -0.23492 -0.20325 -0.19457 -0.04461 -0.00729 0.03899 0.07091 0.08562 0.08940 0.10845 0.11158 0.11892 0.12584 0.13404 0.15008 0.16487 0.17048 0.18149 0.18715 0.18965 0.20158 0.21725 0.22727 0.23933 0.24305 0.25236 0.26443 0.27598 0.29091 0.29704 0.31531 0.31997 0.34093 0.36259 0.36552 0.39327 0.39771 0.40314 0.42406 0.43879 0.44693 0.46771 0.47736 0.48525 0.51304 0.53133 0.55319 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13229 0.85942 0.95312 0.86687 1.14183 1.12562 1.20957 0.35653 0.33542 0.41071 1.13248 0.85919 0.97515 0.83650 1.16047 1.16592 1.07291 0.40148 0.41311 0.19661 1.13245 0.85926 0.96955 0.84572 1.30919 1.05345 1.04305 0.43901 0.23064 0.36995 1.15917 0.83107 0.82303 0.66394 0.97032 0.98072 1.14839 0.11162 0.08682 0.36523 1.17425 0.81407 0.73866 0.57496 0.79644 0.92224 0.92821 0.00034 0.05141 0.16975 1.17424 0.81418 0.72596 0.63476 0.93213 0.84189 0.91432 0.22660 0.06952 0.15440 1.17422 0.81422 0.72457 0.62531 0.85857 0.92253 0.91135 0.08457 0.21474 0.14941 1.17428 0.81426 0.73747 0.60020 0.92735 0.78106 0.95118 0.09582 0.04404 0.22799 1.17458 0.81388 0.81451 0.17531 0.78127 0.79601 0.89226 0.12840 0.13580 0.09784 1.17448 0.81420 0.79313 0.19713 0.89048 0.85721 0.76653 0.07532 0.06338 0.14927 1.17415 0.81425 0.72823 0.70833 0.89014 0.94372 0.92541 0.18692 0.21456 0.19858 0.51281 0.17430 0.51692 0.24311 0.51604 0.23126 0.51573 0.23163 0.51712 0.24485 0.51985 0.23639 0.52102 0.25852 0.50821 0.22611 0.51220 0.26431 0.51056 0.25333 0.47821 0.14304 -1.3505 4.1663 0.4282 4.4006 -57.5781 -64.5118 -68.6368 7.6457 -2.0112 3.0446 5.9975 -0.9362 -5.0613 7.6457 -2.0112 3.0446 -16.8259 -5.7762 8.6060 -27.5181 -11.3222 -9.9075 4.5877 3.0164 -7.7600 -1.3739 -1024.7333 -721.1416 -253.1765 43.7906 30.9248 57.2182 24.0297 -1.5351 -6.7419 -279.7518 -239.4066 -170.6687 24.7927 10.9702 -5.5639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325035 0.000000 3.819417 3.500436 0.000000 3.659817 2.892462 2.309835 0.000000 2.407673 2.493757 2.770550 1.474214 0.000000 3.239621 3.319908 4.251146 2.374038 1.557065 0.000000 4.268153 3.430117 4.639193 2.383798 2.435479 1.550737 0.000000 4.676738 3.569196 3.713114 1.486548 2.467530 2.436097 1.549226 0.000000 1.398756 1.248389 3.096489 2.479806 1.535282 2.549451 3.193464 3.418997 0.000000 4.181957 3.377594 1.272160 1.386412 2.474101 3.697065 3.732586 2.573774 3.116823 0.000000 5.645181 4.469124 2.457784 2.477918 3.850372 4.818599 4.443003 2.975246 4.480141 1.524150 0.000000 2.461322 3.278204 2.636371 2.135488 1.101602 2.233028 3.390101 3.309874 2.141415 2.724801 4.183808 0.000000 3.968035 4.342391 4.606333 2.827394 2.179233 1.104887 2.200154 2.838328 3.454426 4.058961 5.109557 2.421013 0.000000 2.993586 3.431693 4.990770 3.327766 2.224799 1.102067 2.231373 3.416991 2.665733 4.596260 5.797364 2.778752 1.787329 0.000000 4.152424 2.923007 4.942256 2.874998 2.836443 2.190327 1.103816 2.184727 3.039202 4.107177 4.803716 3.903991 3.096433 2.478991 0.000000 5.228443 4.489361 5.619874 3.322627 3.412818 2.223328 1.102617 2.214730 4.250433 4.646591 5.185507 4.253632 2.483350 2.740031 1.790197 0.000000 5.238543 3.663376 4.043487 2.146843 3.273297 3.370995 2.215072 1.104205 3.874494 2.845827 2.822100 4.181893 3.903679 4.233388 2.400023 2.784941 0.000000 5.509381 4.633464 4.177680 2.144962 3.148704 2.954636 2.208810 1.109005 4.348047 3.010043 3.134647 3.754905 2.946427 4.004770 3.073979 2.433018 1.793552 0.000000 6.196845 5.183946 2.571603 3.368442 4.607067 5.721748 5.491307 4.043750 5.163562 2.141451 1.100007 4.742820 5.953413 6.684097 5.854898 6.248309 3.918079 4.127899 0.000000 6.240028 5.141053 3.268180 2.718381 4.153551 4.829319 4.325816 2.783525 5.055299 2.197900 1.104668 4.491554 4.940802 5.887220 4.861161 4.866135 2.705899 2.558479 1.799593 0.000000 5.872259 4.289422 3.083555 2.891176 4.250337 5.139576 4.511242 3.115801 4.604092 2.171715 1.106407 4.791094 5.606124 6.043291 4.642328 5.258421 2.576543 3.481031 1.789218 1.787757 0.000000 0.995446 2.408642 4.392445 4.403518 3.281764 4.069542 4.935711 5.374192 1.968092 4.821832 6.218674 3.423641 4.882508 3.713430 4.623744 5.904091 5.794949 6.289695 6.733905 6.907370 6.315893 0.000000 1.4195857 1.0189660 0.7251232 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= 131 131 131 131 131 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 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= 3916 NPrTT= 19965 LenC2= 3781 LenP2D= 13472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.53D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -552.793364837501 -552.686206500600 0.107158336902 -552.990715999376 -0.304509498777 -553.018993421891 -0.028277422515 -553.092038720183 -0.073045298292 -553.095356610383 -0.003317890200 -553.095598871602 -0.000242261219 -553.095708548549 -0.000109676946 -553.095711734355 -0.000003185806 -553.095807407632 -0.000095673277 -553.095807505560 -0.000000097928 -553.095807582433 -0.000000076874 -553.095807614972 -0.000000032539 -553.095807620394 -0.000000005421 -553.095807620927 -0.000000000533 -553.095807620951 -0.000000000025 -553.095807620938 0.000000000013 -553.095807621 17 5.513432354205e+02 -2.618534085498e+03 8.519924093873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 4160749568 MDV= 4122145824 LenX= 4122145824 LenY= 4122127959 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31334096e-01 1.63913176e+00 1.68483376e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017243701 -0.012080883 0.020626233 0.000676792 -0.000312917 -0.043960686 -0.016413959 -0.048937956 0.020678938 0.007295406 -0.000096260 0.007411762 0.009720181 -0.011478934 0.007012808 -0.006348748 0.009925103 0.006631847 -0.004698910 0.004629284 -0.008274896 0.012356273 0.004693980 -0.002951805 0.002954536 0.001042239 0.019795802 0.007149394 0.036807261 -0.015820742 0.004263092 0.001929539 -0.001491454 -0.003358539 -0.004316632 0.003598142 0.000041790 -0.000201046 0.006122092 -0.005048822 -0.002213778 0.001628117 -0.001599900 -0.000538708 -0.004816572 0.000171596 0.005634230 0.001015081 0.002773995 0.002674904 -0.005881409 0.006138223 0.010003302 0.002407119 0.000621145 -0.003973496 0.000824903 0.003698301 0.008741308 0.000565758 0.002200841 0.005105014 -0.007052325 -0.005348986 -0.007035551 -0.008068711 0.048937956 0.012018899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.107880639395 -553.107910489434 -0.000029850039 -553.107907396952 0.000003092483 -553.107911013162 -0.000003616211 -553.107911056264 -0.000000043101 -553.107911072976 -0.000000016713 -553.107911073458 -0.000000000481 -553.107911073564 -0.000000000107 -553.107911073572 -0.000000000007 -553.107911074 9 5.505712504828e+02 -2.598951893424e+03 8.427354907481e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 4160749568 MDV= 4122145824 LenX= 4122145824 LenY= 4122127959 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= 8778 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 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 -18.813277 -18.769554 -18.724415 -14.031469 -10.038315 -9.994189 -9.960255 -9.946970 -9.922305 -9.916216 -9.898659 -1.019377 -0.943419 -0.937311 -0.866760 -0.737123 -0.703807 -0.664193 -0.610927 -0.572119 -0.549082 -0.498462 -0.478258 -0.435672 -0.428742 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85936 0.95501 0.88865 1.12241 1.13130 1.19052 0.35832 0.36136 0.41248 1.13254 0.85914 0.97826 0.84896 1.16843 1.15141 1.05450 0.41260 0.41630 0.20641 1.13252 0.85920 0.97144 0.86783 1.28954 1.04181 1.04406 0.44202 0.25198 0.38308 1.15922 0.83105 0.82407 0.68421 0.96230 0.96687 1.14825 0.11514 0.08753 0.37179 1.17434 0.81409 0.73633 0.59513 0.78178 0.90559 0.92033 0.00127 0.04632 0.16482 1.17430 0.81419 0.72469 0.65565 0.92368 0.82860 0.90644 0.21460 0.07441 0.15733 1.17428 0.81424 0.72408 0.63815 0.84245 0.91659 0.90580 0.08074 0.21476 0.15685 1.17434 0.81429 0.73545 0.62203 0.91530 0.77371 0.93861 0.11095 0.05546 0.21431 1.17472 0.81389 0.81535 0.22849 0.76479 0.77360 0.87257 0.12730 0.14322 0.08792 1.17455 0.81420 0.79456 0.22713 0.88201 0.84117 0.75651 0.06574 0.05214 0.15310 1.17419 0.81430 0.72554 0.72089 0.88100 0.93806 0.92009 0.18166 0.21122 0.21199 0.50911 0.18188 0.51322 0.24892 0.51257 0.24019 0.51242 0.23816 0.51343 0.25329 0.51516 0.24474 0.51473 0.26128 0.50534 0.23210 0.50833 0.26488 0.50415 0.25236 0.47267 0.14861 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 O O O N C C C C C C C H H H H H H H H H H H -0.411793 -0.228552 -0.283476 -0.150433 -0.139984 -0.473898 -0.467947 -0.354463 0.198148 0.238890 -0.778927 0.309011 0.237857 0.247239 0.249417 0.233279 0.240094 0.223987 0.262555 0.226790 0.243486 0.378722 0.00000 -3.77611853e-01 1.74519842e+00 7.99380603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9598 4.4359 0.2032 4.5430 -57.1738 -64.6827 -68.8148 7.2683 -2.0873 2.7064 6.3833 -1.1256 -5.2577 7.2683 -2.0873 2.7064 -11.8741 -3.4108 6.6311 -25.3183 -11.2596 -12.3288 3.6185 3.0708 -8.1434 -2.3206 -1033.9996 -747.3272 -261.1741 35.3307 37.7571 51.1185 17.7452 1.4143 -13.2482 -284.1297 -242.0255 -177.7265 22.9678 13.8939 -8.8734 0 -553.1079111 6.666E-9 3.966E-5 4.7458052,-0.8368292,-3.908976,5.4038317,-1.5518199,2.0121398 C01 [X(C7H11N1O3)] -0.3776119 1.7451984 0.0799381 @ -0.000027575 -0.000050083 0.000001921 -0.000021672 0.000012402 0.000056246 -0.000009003 -0.000067306 -0.000001710 0.000025728 -0.000051855 0.000001397 -0.000020243 -0.000122534 -0.000067768 0.000016410 0.000040835 -0.000044425 -0.000006367 0.000006866 0.000042848 0.000018191 -0.000023731 -0.000003703 0.000082231 0.000092763 0.000019768 -0.000016610 0.000182249 -0.000023207 -0.000062715 -0.000048687 0.000018723 -0.000009099 0.000031578 0.000006148 0.000000636 -0.000011856 -0.000002093 0.000016878 -0.000004677 0.000003275 0.000018315 -0.000013064 0.000006259 0.000011433 -0.000019595 -0.000011080 0.000003032 0.000011448 0.000014156 -0.000018920 -0.000013588 -0.000001618 -0.000028060 0.000015019 -0.000007445 0.000000419 0.000011299 -0.000006220 0.000013872 0.000005025 -0.000001773 0.000013118 0.000017492 0.000000300 146.07979999999998 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000066141 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18275.inp" -scrdir="/scratch/" chk=000066141-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 000066141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 (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| 0.000229 0.000066 0.034743 0.011054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.186775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.5372789076 132 308 132 42 42 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 0 146.07979999999998 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325035 0.000000 3.819417 3.500435 0.000000 3.659817 2.892462 2.309834 0.000000 2.407673 2.493757 2.770550 1.474215 0.000000 3.239621 3.319908 4.251145 2.374039 1.557065 0.000000 4.268152 3.430116 4.639192 2.383799 2.435479 1.550737 0.000000 4.676737 3.569194 3.713114 1.486548 2.467529 2.436097 1.549226 0.000000 1.398755 1.248389 3.096489 2.479807 1.535282 2.549451 3.193464 3.418996 0.000000 4.181957 3.377594 1.272159 1.386412 2.474101 3.697065 3.732586 2.573774 3.116824 0.000000 5.645180 4.469123 2.457783 2.477918 3.850372 4.818599 4.443003 2.975246 4.480141 1.524150 0.000000 2.461322 3.278204 2.636371 2.135488 1.101603 2.233029 3.390102 3.309875 2.141416 2.724802 4.183808 0.000000 3.968036 4.342391 4.606332 2.827394 2.179233 1.104887 2.200154 2.838328 3.454427 4.058962 5.109557 2.421014 0.000000 2.993587 3.431693 4.990770 3.327767 2.224799 1.102067 2.231373 3.416991 2.665733 4.596261 5.797364 2.778753 1.787329 0.000000 4.152425 2.923006 4.942256 2.874999 2.836443 2.190328 1.103816 2.184727 3.039202 4.107178 4.803716 3.903992 3.096434 2.478991 0.000000 5.228443 4.489360 5.619873 3.322627 3.412817 2.223328 1.102617 2.214730 4.250432 4.646592 5.185506 4.253633 2.483351 2.740030 1.790196 0.000000 5.238544 3.663376 4.043486 2.146844 3.273297 3.370996 2.215072 1.104205 3.874494 2.845827 2.822100 4.181894 3.903680 4.233388 2.400023 2.784941 0.000000 5.509381 4.633463 4.177680 2.144963 3.148704 2.954636 2.208810 1.109005 4.348047 3.010043 3.134648 3.754906 2.946427 4.004769 3.073979 2.433018 1.793553 0.000000 6.196844 5.183946 2.571603 3.368441 4.607067 5.721748 5.491306 4.043750 5.163562 2.141450 1.100007 4.742820 5.953412 6.684097 5.854898 6.248309 3.918079 4.127899 0.000000 6.240028 5.141052 3.268179 2.718381 4.153551 4.829319 4.325816 2.783526 5.055300 2.197900 1.104667 4.491554 4.940802 5.887220 4.861161 4.866136 2.705899 2.558479 1.799593 0.000000 5.872259 4.289422 3.083555 2.891175 4.250338 5.139577 4.511242 3.115801 4.604093 2.171716 1.106407 4.791095 5.606124 6.043291 4.642328 5.258421 2.576542 3.481030 1.789218 1.787756 0.000000 0.995446 2.408642 4.392444 4.403518 3.281764 4.069543 4.935710 5.374191 1.968092 4.821832 6.218673 3.423642 4.882508 3.713430 4.623744 5.904091 5.794949 6.289695 6.733904 6.907370 6.315893 0.000000 C7H11NO3 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 0 146.07979999999998 AuxInfo=1/0/N:11,7,6,8,10,5,9,4,3,1,2/CRV:5.3,7.3,9.1,11.1/rA:22OO1O1NCCCCC3C3CHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s2s5;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4195860 1.0189660 0.7251233 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= 3916 NPrTT= 19965 LenC2= 3781 LenP2D= 13472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.53D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -552.809066956155 -552.640678471553 0.168388484601 -552.998261492213 -0.357583020660 -553.052355324058 -0.054093831845 -553.103731528902 -0.051376204844 -553.107609994925 -0.003878466023 -553.107767147738 -0.000157152813 -553.107859008768 -0.000091861030 -553.107863616876 -0.000004608108 -553.107917126691 -0.000053509815 -553.107917031124 0.000000095566 -553.107917290483 -0.000000259359 -553.107917289191 0.000000001292 -553.107917320922 -0.000000031731 -553.107917321405 -0.000000000483 -553.107917321418 -0.000000000013 -553.107917321418 -0.000000000001 -553.107917321424 -0.000000000006 -553.107917321 18 5.505713371266e+02 -2.598951988128e+03 8.427354547729e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713832. 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= 8778 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= 5.48D-15 1.45D-09 XBig12= 1.22D+02 6.74D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 6.72D+01 2.57D+00. 66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 7.36D-02 5.29D-02. 66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 3.44D-05 5.45D-04. 38 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 2.07D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 1.44D-13 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.527 -0.988 93.601 -5.205 2.147 73.163 140.221 -4.530 165.650 -15.508 11.921 140.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT725.200S 2017-05-31T01:08:02.000+02:00 -18.81328 -18.76957 -18.72441 -14.03147 -10.03832 -9.99418 -9.96026 -9.94697 -9.92231 -9.91621 -9.89865 -1.01938 -0.94342 -0.93731 -0.86676 -0.73712 -0.70381 -0.66419 -0.61093 -0.57212 -0.54908 -0.49846 -0.47826 -0.43567 -0.42874 -0.41109 -0.40865 -0.39865 -0.38499 -0.37969 -0.36902 -0.35236 -0.34296 -0.32907 -0.32546 -0.32288 -0.31217 -0.30357 -0.27752 -0.23618 -0.20641 -0.19507 -0.05446 -0.01889 0.03509 0.07068 0.07660 0.08198 0.10426 0.10751 0.11299 0.12096 0.12504 0.14536 0.15545 0.16450 0.16953 0.17647 0.18109 0.19779 0.20279 0.21347 0.22840 0.24229 0.25172 0.26009 0.26556 0.28423 0.29029 0.30986 0.31898 0.32453 0.35568 0.36145 0.37188 0.38600 0.39099 0.41346 0.43605 0.43839 0.45739 0.46043 0.47063 0.49307 0.51231 0.52931 0.54848 0.60733 0.63870 0.65569 0.69534 0.71064 0.73358 0.74275 0.80884 0.81819 0.83971 0.85361 0.86612 0.88902 0.92428 0.93344 0.95570 0.97692 0.99800 1.01562 1.03635 1.05740 1.10281 1.11293 1.13055 1.14040 1.18099 1.22749 1.24269 1.29827 1.36980 1.50102 1.60661 1.68531 1.73260 22.36439 22.42846 22.50450 22.58459 22.60802 22.62001 22.64790 31.50050 41.45379 41.53964 41.56677 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 O O O N C C C C C C C H H H H H H H H H H H -0.411751 -0.228495 -0.283462 -0.150201 -0.140170 -0.473886 -0.467922 -0.354554 0.198027 0.238857 -0.778834 0.309078 0.237846 0.247225 0.249398 0.233273 0.240099 0.223976 0.262530 0.226763 0.243466 0.378736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.033014 -0.228495 -0.283462 -0.150201 0.168909 0.011185 0.014749 0.109520 0.198027 0.238857 -0.046075 0.00000 1.83983670e-01 1.77760491e+00 -3.00731464e-02 9.65268563e+01 -9.88323388e-01 9.36014354e+01 -5.20510177e+00 2.14693852e+00 7.31633008e+01 -10.7493 -4.4895 -0.0009 -0.0008 -0.0007 7.1393 47.1844 65.8522 90.6604 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 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 47.0611 65.8408 90.6568 122.3222 131.2638 148.9030 213.7988 262.9026 311.4516 352.4145 382.6570 519.5449 545.2583 568.8935 591.4651 609.1715 631.5149 704.0590 788.4705 839.6339 868.9340 905.7174 917.8311 950.6553 993.1813 1029.9699 1034.6808 1048.1533 1072.6775 1103.7957 1151.3947 1171.1127 1192.3178 1233.8770 1251.2587 1266.9172 1301.0144 1324.1270 1334.8006 1359.1456 1375.6919 1391.2571 1449.0327 1467.9360 1468.2465 1472.3427 1490.3579 1591.3957 1666.5762 2967.5680 2988.3350 3019.2201 3023.8336 3048.7800 3070.9757 3074.7222 3087.7973 3100.7940 3129.4432 3515.6062 5.3372 8.0561 3.6619 1.2131 2.7191 2.9480 3.0310 2.1349 5.7807 4.2259 5.5997 3.6976 2.4878 2.1708 2.7901 2.6034 2.1592 4.0689 2.4892 4.8167 1.9800 1.5789 2.5253 2.4101 1.9464 2.3669 1.6763 2.5362 1.5569 1.9385 1.3656 1.7273 2.5774 1.2673 1.5994 1.7163 1.3202 1.3221 1.4430 1.7026 1.3545 4.0753 1.1017 1.0845 1.0623 1.0935 1.0877 7.4188 8.5878 1.0654 1.0380 1.0630 1.0639 1.0960 1.0862 1.0976 1.1021 1.1055 1.0986 1.0641 0.0070 0.0206 0.0177 0.0107 0.0276 0.0385 0.0816 0.0869 0.3304 0.3092 0.4831 0.5881 0.4358 0.4139 0.5751 0.5692 0.5074 1.1883 0.9118 2.0007 0.8808 0.7631 1.2534 1.2833 1.1312 1.4794 1.0573 1.6417 1.0555 1.3916 1.0667 1.3958 2.1588 1.1368 1.4754 1.6231 1.3166 1.3658 1.5148 1.8531 1.5103 4.6476 1.3630 1.3768 1.3493 1.3966 1.4234 11.0699 14.0535 5.5278 5.4615 5.7089 5.7317 6.0022 6.0357 6.1138 6.1914 6.2626 6.3391 7.7488 3.7150 0.6904 7.2591 0.5582 0.2613 1.9963 3.8333 0.9439 0.2577 2.9460 14.2090 28.7321 20.6041 35.9005 25.8637 23.4286 53.9313 30.5487 0.3346 10.6238 4.8360 7.9626 4.7645 4.0761 9.2721 22.5969 7.6442 279.9196 6.1599 6.8686 5.2718 2.3457 12.5556 7.3604 15.3616 5.0959 4.2611 3.9395 5.8315 27.7425 32.5060 269.0137 30.0566 15.9192 17.8740 8.7170 2.1694 245.2933 174.4532 54.4336 8.2692 22.4070 19.7122 27.0157 5.1346 15.9870 17.5245 35.2333 10.2416 26.3255 8 8 8 7 6 6 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