Gaussian 09 GINC-KIMIK2023 CBGUSER 000249314 EM64L-G09RevD.01 3-Feb-2018 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 194.07799999999992 0 1 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3489.inp" -scrdir="/scratch/" chk=000249314.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 000249314 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 12 13 10 24 11 25 10 11 12 8 12 18 9 10 15 11 16 17 14 19 20 21 22 23 1.3785 1.4695 1.3742 0.997 1.376 0.9964 1.2021 1.2043 1.2108 1.4673 1.3991 1.02 1.5372 1.5395 1.138 1.5017 1.1155 1.1178 1.5118 1.1063 1.1048 1.0969 1.1022 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 8 8 12 7 7 7 9 9 10 8 8 8 11 11 16 2 2 4 3 3 5 1 1 6 1 1 1 14 14 19 13 13 13 21 21 22 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 24 25 12 18 18 9 10 15 10 15 15 11 16 17 16 17 17 4 8 8 5 9 9 6 7 7 14 19 20 19 20 20 21 22 23 22 23 23 116.2305 112.8159 112.8319 120.345 118.5145 121.092 111.4966 109.1298 109.5526 108.2708 110.381 107.924 111.253 110.3693 110.8645 108.508 110.5171 105.1315 120.9529 110.2756 128.7655 120.6133 109.0864 130.2854 125.6571 107.6804 126.6605 110.1669 99.8382 108.3186 113.5898 112.9082 111.139 111.481 111.2271 111.8224 107.2202 107.7256 107.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 24 24 25 25 12 12 12 18 18 18 8 8 18 18 7 7 7 10 10 10 15 15 15 7 7 9 9 15 15 8 8 16 16 17 17 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 13 13 13 10 10 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 7 14 19 20 4 8 5 9 9 10 15 9 10 15 1 6 1 6 11 16 17 11 16 17 11 16 17 2 4 2 4 2 4 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 2.2306 -178.2612 74.0804 -166.159 -49.8657 -2.7292 178.0836 0.6085 179.3394 129.6492 -110.7963 7.1644 -52.855 66.6995 -175.3398 -179.1153 0.3865 3.4543 -177.0439 -67.7213 171.7661 55.6938 172.2166 51.704 -64.3683 54.2864 -66.2262 177.7015 -55.158 125.736 66.3741 -112.7319 -174.1375 6.7565 129.6075 -51.8242 -108.789 69.7792 5.9944 -175.4374 171.4418 -68.9443 50.7768 60.4028 -179.9833 -60.2622 -67.313 52.3009 172.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5134 LenP2D= 17142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.49D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00121 0.00320 0.00543 0.00681 0.00737 0.00926 0.01752 0.01932 0.02010 0.02039 0.03683 0.03909 0.04411 0.04736 0.05052 0.05294 0.05671 0.05690 0.05835 0.05935 0.06233 0.07222 0.09210 0.11620 0.12849 0.13804 0.15656 0.15823 0.16011 0.16031 0.16036 0.16324 0.18179 0.20492 0.21631 0.21973 0.22125 0.24039 0.24889 0.25219 0.25438 0.25918 0.27860 0.28557 0.29851 0.30815 0.31226 0.31867 0.32085 0.32376 0.32962 0.33058 0.33199 0.33650 0.34031 0.34234 0.36210 0.38539 0.43696 0.44420 0.48314 0.48444 0.48764 0.50251 0.51643 0.88987 1.02507 1.02804 RFO step: Lambda=-3.45807538D-08. 1 2 3 0.00164867 0.00000188 0.00000000 0.00000142 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.65148 2.81872 2.63066 1.88222 2.64678 1.88232 2.36355 2.35861 2.37377 2.74943 2.61517 1.92885 2.92077 2.91388 2.09689 2.86643 2.09172 2.08575 2.89337 2.08237 2.08659 2.09024 2.08414 2.08596 2.01368 1.90628 1.90788 2.11315 2.10086 2.05215 1.95854 1.99751 1.85649 1.90184 1.89477 1.84848 1.94812 1.89468 1.95344 1.88727 1.91205 1.86515 2.14216 1.96945 2.17134 2.13856 1.93529 2.20900 2.18740 1.90105 2.19459 1.93746 1.80666 1.89389 1.95692 1.94181 1.92183 1.91559 1.93023 1.93615 1.88846 1.88970 1.90261 0.03795 -3.12045 1.47513 -2.70532 -0.66391 -0.04289 3.07586 -0.02189 3.09349 2.45223 -1.65199 0.38266 -0.89130 1.28766 -2.96087 3.08018 -0.07830 0.13508 -3.02341 -1.26257 2.94211 0.88767 2.78983 0.71133 -1.34311 0.78428 -1.29423 2.93452 0.24304 -2.92184 2.45166 -0.71322 -1.79622 1.32209 2.64100 -0.52812 -1.55929 1.55477 0.46740 -2.70172 3.06040 -1.14049 0.97286 1.04916 3.13146 -1.03838 -1.11175 0.97055 3.08390 -0.00003 0.00001 0.00000 0.00001 0.00005 0.00001 0.00004 -0.00001 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00002 0.00016 0.00001 0.00003 -0.00003 0.00004 -0.00008 0.00009 0.00002 -0.00003 0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00004 -0.00011 -0.00011 0.00006 -0.00027 0.00001 0.00015 -0.00008 0.00005 -0.00007 -0.00009 0.00001 0.00014 -0.00001 -0.00011 -0.00014 0.00011 -0.00006 0.00023 -0.00017 -0.00004 -0.00015 0.00018 -0.00001 0.00004 -0.00003 0.00012 -0.00002 -0.00003 -0.00003 0.00000 -0.00004 -0.00015 0.00006 -0.00001 0.00008 -0.00004 0.00007 0.00015 -0.00001 -0.00077 -0.00076 -0.00082 -0.00017 0.00007 0.00006 -0.00008 0.00053 0.00073 0.00066 -0.00137 -0.00117 -0.00125 -0.00036 -0.00052 0.00145 0.00129 -0.00001 0.00003 -0.00019 -0.00026 -0.00022 -0.00044 -0.00015 -0.00010 -0.00033 -0.00219 -0.00194 -0.00202 -0.00177 -0.00212 -0.00187 0.00209 0.00193 0.00220 0.00204 0.00220 0.00204 -0.00046 -0.00042 -0.00029 -0.00049 -0.00046 -0.00033 -0.00042 -0.00038 -0.00025 -0.00006 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00009 -0.00003 0.00001 -0.00003 -0.00011 0.00006 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00008 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00013 0.00009 0.00002 0.00003 0.00000 0.00008 0.00002 0.00002 -0.00001 -0.00006 -0.00006 0.00000 -0.00004 0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00008 -0.00011 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00030 0.00041 -0.00025 -0.00030 -0.00032 -0.00007 0.00021 0.00000 -0.00004 -0.00004 -0.00011 -0.00012 -0.00003 -0.00010 -0.00012 -0.00008 0.00003 -0.00008 0.00002 0.00015 0.00010 0.00014 0.00031 0.00026 0.00030 0.00027 0.00022 0.00027 -0.00032 -0.00005 -0.00041 -0.00013 -0.00036 -0.00008 0.00054 0.00049 0.00061 0.00056 0.00050 0.00045 -0.00037 -0.00034 -0.00034 -0.00027 -0.00024 -0.00024 -0.00030 -0.00027 -0.00027 -0.00012 0.00002 0.00004 0.00001 0.00019 0.00003 0.00004 -0.00005 0.00008 0.00001 0.00007 0.00002 -0.00006 -0.00007 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00012 -0.00010 -0.00012 0.00005 -0.00024 0.00001 0.00002 0.00001 0.00008 -0.00004 -0.00009 0.00009 0.00016 0.00001 -0.00012 -0.00020 0.00005 -0.00006 0.00019 -0.00012 -0.00008 -0.00014 0.00022 -0.00002 0.00005 -0.00003 0.00020 -0.00013 -0.00002 -0.00006 0.00001 -0.00001 -0.00012 0.00006 -0.00005 0.00009 -0.00007 0.00009 0.00045 0.00040 -0.00102 -0.00106 -0.00115 -0.00024 0.00028 0.00006 -0.00012 0.00050 0.00062 0.00053 -0.00140 -0.00127 -0.00136 -0.00044 -0.00049 0.00137 0.00132 0.00014 0.00013 -0.00005 0.00005 0.00004 -0.00014 0.00013 0.00012 -0.00006 -0.00252 -0.00199 -0.00243 -0.00190 -0.00248 -0.00195 0.00263 0.00243 0.00281 0.00261 0.00270 0.00250 -0.00083 -0.00076 -0.00063 -0.00077 -0.00070 -0.00057 -0.00072 -0.00065 -0.00052 2.65135 2.81874 2.63069 1.88223 2.64697 1.88235 2.36360 2.35857 2.37385 2.74944 2.61524 1.92888 2.92071 2.91381 2.09692 2.86644 2.09172 2.08576 2.89339 2.08236 2.08659 2.09025 2.08409 2.08596 2.01367 1.90616 1.90778 2.11303 2.10091 2.05191 1.95855 1.99752 1.85650 1.90192 1.89473 1.84840 1.94821 1.89484 1.95345 1.88715 1.91185 1.86520 2.14210 1.96964 2.17122 2.13848 1.93515 2.20921 2.18739 1.90110 2.19456 1.93766 1.80654 1.89387 1.95686 1.94182 1.92182 1.91547 1.93029 1.93610 1.88855 1.88963 1.90271 0.03840 -3.12005 1.47411 -2.70638 -0.66506 -0.04313 3.07614 -0.02182 3.09336 2.45273 -1.65137 0.38319 -0.89270 1.28639 -2.96223 3.07974 -0.07880 0.13645 -3.02209 -1.26244 2.94224 0.88763 2.78988 0.71137 -1.34324 0.78440 -1.29411 2.93447 0.24052 -2.92383 2.44923 -0.71512 -1.79870 1.32014 2.64363 -0.52569 -1.55649 1.55738 0.47010 -2.69922 3.05957 -1.14125 0.97223 1.04840 3.13076 -1.03895 -1.11246 0.96990 3.08338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.007052 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.668307e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 12 13 10 24 11 25 10 11 12 8 12 18 9 10 15 11 16 17 14 19 20 21 22 23 1.4031 1.4916 1.3921 0.996 1.4006 0.9961 1.2507 1.2481 1.2561 1.4549 1.3839 1.0207 1.5456 1.542 1.1096 1.5168 1.1069 1.1037 1.5311 1.1019 1.1042 1.1061 1.1029 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 12 10 11 8 8 12 7 7 7 9 9 10 8 8 8 11 11 16 2 2 4 3 3 5 1 1 6 1 1 1 14 14 19 13 13 13 21 21 22 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 24 25 12 18 18 9 10 15 10 15 15 11 16 17 16 17 17 4 8 8 5 9 9 6 7 7 14 19 20 19 20 20 21 22 23 22 23 23 115.3756 109.222 109.3135 121.0746 120.3707 117.5797 112.2159 114.4486 106.3691 108.9676 108.562 105.9103 111.6193 108.5569 111.9238 108.1329 109.5523 106.8652 122.7365 112.841 124.4085 122.5307 110.8838 126.5662 125.3291 108.9223 125.7409 111.0082 103.5143 108.5121 112.1232 111.2577 110.1129 109.7554 110.5939 110.9329 108.2007 108.2718 109.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 24 24 25 25 12 12 12 18 18 18 8 8 18 18 7 7 7 10 10 10 15 15 15 7 7 9 9 15 15 8 8 16 16 17 17 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 13 13 13 10 10 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 7 14 19 20 4 8 5 9 9 10 15 9 10 15 1 6 1 6 11 16 17 11 16 17 11 16 17 2 4 2 4 2 4 3 5 3 5 3 5 21 22 23 21 22 23 21 22 2.1743 -178.7887 84.519 -155.0035 -38.0392 -2.4576 176.2338 -1.254 177.2436 140.5025 -94.6521 21.9249 -51.0677 73.7777 -169.6453 176.4814 -4.4865 7.7395 -173.2284 -72.3401 168.5703 50.86 159.8456 40.756 -76.9543 44.9357 -74.1538 168.1359 13.9252 -167.409 140.4696 -40.8645 -102.9157 75.7502 151.318 -30.259 -89.341 89.082 26.7799 -154.7971 175.348 -65.3452 55.7408 60.1125 179.4193 -59.4948 -63.6984 55.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.07799999999992 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85937 0.94642 0.87643 1.02698 1.22442 1.19506 0.21285 0.41542 0.39844 1.13229 0.85947 0.94760 0.87449 1.26486 1.16496 1.04186 0.51465 0.39000 0.24152 1.13233 0.85941 0.95340 0.87170 1.24846 1.00041 1.21323 0.50060 0.20511 0.43116 1.13246 0.85920 0.97771 0.82270 1.01230 1.12048 1.27644 0.35245 0.21125 0.40633 1.13246 0.85920 0.97670 0.82678 1.02991 1.29577 1.08383 0.35403 0.43011 0.20024 1.13243 0.85926 0.97098 0.83076 1.25180 1.10829 1.06083 0.41330 0.38293 0.22864 1.15909 0.83124 0.81692 0.71706 0.97114 1.15274 1.00295 0.14815 0.41984 0.19479 1.17432 0.81411 0.72860 0.62214 0.82162 0.83607 0.94697 0.01193 0.01894 0.19667 1.17422 0.81416 0.72649 0.65776 0.88999 0.87603 0.93317 0.12453 0.11821 0.19087 1.17461 0.81384 0.81014 0.21882 0.72388 0.93285 0.80174 0.17722 0.10218 0.07725 1.17460 0.81392 0.81197 0.20010 0.73266 0.87100 0.86052 0.15607 0.10185 0.08265 1.17444 0.81435 0.80073 0.10793 0.84457 0.80236 0.85889 0.06301 0.13055 0.09971 1.17443 0.81419 0.75338 0.59134 0.70699 0.92463 0.95046 0.05030 0.11942 0.17064 1.17419 0.81439 0.72775 0.66903 0.91088 0.88596 0.94008 0.18880 0.14675 0.22910 0.48783 0.20053 0.50110 0.24570 0.49988 0.23091 0.48539 0.17599 0.51502 0.26769 0.51171 0.25784 0.51055 0.26776 0.50732 0.22856 0.51061 0.26283 0.46757 0.14257 0.47084 0.14913 0.2838 -1.5136 -4.1811 4.4557 -68.2338 -78.2036 -85.9485 1.2869 -1.2052 -6.9459 9.2282 -0.7416 -8.4865 1.2869 -1.2052 -6.9459 -0.3511 -41.6126 -15.9434 20.9104 -10.5332 3.9673 12.9351 33.3763 -13.9654 -7.3812 -2389.6034 -1084.7134 -465.3598 1.0924 3.0193 -152.2609 39.3946 -40.5277 109.7298 -566.9712 -548.1039 -224.2494 19.6843 -19.1789 28.0624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.07799999999992 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.097184 0.000000 5.764783 5.968484 0.000000 5.735363 2.320641 5.241437 0.000000 4.927783 5.356926 2.323719 4.786524 0.000000 2.363261 3.636073 5.626693 4.746646 3.989111 0.000000 2.267861 2.703351 4.095373 3.689768 3.428709 2.350295 0.000000 3.650159 2.445810 3.709648 2.474192 2.930773 2.878887 1.454935 0.000000 4.686671 3.654555 2.403586 2.913519 2.472735 4.201899 2.491229 1.545604 0.000000 4.493664 1.392084 4.909935 1.250739 4.320128 3.682683 2.520216 1.541957 2.513126 0.000000 4.933143 4.933801 1.400616 4.260872 1.248124 4.391380 3.114015 2.533237 1.516849 3.842551 0.000000 1.403100 3.263072 5.080145 4.592636 3.923782 1.256147 1.383889 2.471943 3.694887 3.395106 4.011913 0.000000 1.491600 5.157438 7.027750 6.908179 5.920445 2.787838 3.641886 4.907381 6.038860 5.680691 6.151012 2.446907 0.000000 2.491312 5.065315 8.168473 7.087975 7.013631 3.347437 4.362576 5.501949 6.826717 5.896681 7.194314 3.206724 1.531103 0.000000 3.882339 3.015309 4.016871 2.859871 2.564560 2.426097 2.063512 1.109627 2.170730 2.132366 2.652391 2.521347 4.908264 5.518153 0.000000 5.663696 3.912220 2.891337 2.467522 2.977113 4.902569 3.417399 2.168642 1.106888 2.581629 2.138014 4.568791 6.980808 7.661522 2.583069 0.000000 4.801178 3.845305 2.460638 3.349845 3.299899 4.828956 2.722257 2.209302 1.103732 2.923514 2.153985 4.070234 6.250942 7.037436 3.098939 1.775475 0.000000 2.354420 2.984457 4.170521 4.108787 4.040259 3.224772 1.020704 2.158782 2.787333 2.977080 3.486938 2.065175 3.841393 4.560001 2.994820 3.761173 2.595417 0.000000 2.051183 6.003454 7.343248 7.757717 6.457597 3.781785 4.295220 5.660072 6.629539 6.515702 6.638167 3.277443 1.101942 2.197576 5.753202 7.640190 6.716495 4.292324 0.000000 2.118944 5.533102 6.968283 7.045635 5.564301 2.465957 3.887826 4.976052 6.094924 5.874265 6.013485 2.565772 1.104173 2.188464 4.738375 6.995570 6.475307 4.312442 1.808390 0.000000 3.444469 6.110808 9.102070 8.115355 7.847774 4.152286 5.407442 6.529281 7.853526 6.943387 8.128278 4.181565 2.170856 1.106105 6.454662 8.689557 8.097048 5.625951 2.539474 2.551025 0.000000 2.797573 4.459026 8.095286 6.430761 6.773971 2.866663 4.171508 5.083225 6.525573 5.308059 6.993371 3.015531 2.179114 1.102879 4.992774 7.246197 6.854092 4.550574 3.108576 2.510790 1.789378 0.000000 2.727312 4.970894 8.399591 7.151618 7.507482 4.030686 4.517671 5.714857 6.992360 5.958689 7.513626 3.611675 2.184126 1.103844 5.930126 7.831647 7.045976 4.494664 2.552315 3.106382 1.790962 1.796657 0.000000 5.004590 0.996027 6.759060 2.399351 6.194504 4.478061 3.696867 3.308596 4.392316 1.960345 5.747813 4.213312 5.976664 5.696716 3.808201 4.455125 4.552036 3.925193 6.836913 6.369742 6.697467 5.013700 5.531858 0.000000 6.203294 6.801726 0.996080 6.089321 2.403959 6.014567 4.755207 4.452131 3.272588 5.745770 1.968944 5.564463 7.348410 8.590778 4.582200 3.726030 3.437226 4.890285 7.603889 7.179588 9.457733 8.559781 8.904072 7.621793 0.000000 0.8340059 0.4081909 0.3047134 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= 158 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5118 LenP2D= 17099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.08D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.143974381970 -777.964865951194 0.179108430776 -778.386502528420 -0.421636577226 -778.444241088788 -0.057738560368 -778.535591114696 -0.091350025908 -778.543739830168 -0.008148715472 -778.544466771494 -0.000726941326 -778.544552293716 -0.000085522222 -778.544561394272 -0.000009100556 -778.544577633919 -0.000016239647 -778.544577598840 0.000000035079 -778.544577807932 -0.000000209092 -778.544577858114 -0.000000050181 -778.544577873845 -0.000000015732 -778.544577874911 -0.000000001066 -778.544577874947 -0.000000000036 -778.544577874968 -0.000000000021 -778.544577874955 0.000000000014 -778.544577875 18 7.758716242600e+02 -3.703280789598e+03 1.210880392002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11646333e-01 -5.95501131e-01 -1.64498564e+00 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002673719 -0.005545326 -0.014045151 0.001330032 -0.010988501 -0.030323744 0.008117948 -0.019925195 -0.023551563 0.000965314 0.061876581 0.038871533 -0.018001398 0.001729611 0.069109696 -0.009404044 0.019184058 0.062017780 0.002754435 0.001528992 0.014695639 -0.005896374 0.010285048 0.011049399 0.011426030 0.008342051 -0.011020974 -0.001657377 -0.046315836 -0.011816646 0.014210116 0.000648327 -0.048210620 0.025252139 -0.012206559 -0.058156482 0.000453921 -0.009908031 -0.005921924 -0.005743278 0.010332709 0.004868405 0.000788865 -0.004152845 -0.020562990 -0.005215424 -0.001636388 0.001872643 -0.003885028 -0.000165961 0.009799215 -0.003399123 -0.000820883 0.000028798 -0.006139262 0.000573151 0.006217716 -0.003185141 -0.000107053 0.000288964 -0.005232346 -0.002846707 0.001214702 0.001023391 -0.001111372 0.001491667 0.000034781 -0.000861319 -0.005497816 -0.000298703 -0.001710814 0.004922390 -0.000973193 0.003802264 0.002659363 0.069109696 0.019300385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.562144779326 -778.562179306920 -0.000034527594 -778.562179200747 0.000000106173 -778.562179460873 -0.000000260126 -778.562179589615 -0.000000128742 -778.562179591710 -0.000000002095 -778.562179591878 -0.000000000168 -778.562179591913 -0.000000000035 -778.562179591916 -0.000000000003 -778.562179592 9 7.751970272318e+02 -3.681722374519e+03 1.200592743675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829816 -18.823529 -18.797899 -18.784579 -18.779605 -18.746081 -14.038000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85935 0.94822 0.89013 0.99878 1.22950 1.19372 0.20767 0.42987 0.41365 1.13238 0.85936 0.95691 0.88425 1.16196 1.08416 1.19724 0.38404 0.29611 0.43939 1.13238 0.85935 0.95607 0.88817 1.20509 1.04015 1.19638 0.44873 0.25982 0.42846 1.13255 0.85914 0.97799 0.85317 1.09862 1.19065 1.08405 0.29261 0.34936 0.39184 1.13255 0.85913 0.97967 0.85243 1.06922 1.25251 1.04983 0.36216 0.43576 0.22570 1.13252 0.85919 0.97342 0.85342 1.26031 1.08904 1.03505 0.43552 0.38265 0.25975 1.15907 0.83123 0.81825 0.70601 0.96754 1.14971 1.01901 0.12741 0.40016 0.20642 1.17429 0.81413 0.73042 0.59145 0.82544 0.82919 0.96660 0.01190 0.02361 0.16724 1.17421 0.81417 0.72604 0.66346 0.89481 0.88868 0.91543 0.13192 0.13857 0.18278 1.17470 0.81387 0.81301 0.23909 0.78959 0.89527 0.73227 0.08109 0.13131 0.16223 1.17470 0.81399 0.81229 0.22515 0.73435 0.83147 0.85181 0.13079 0.11161 0.10022 1.17452 0.81434 0.80203 0.12541 0.83565 0.79087 0.84174 0.06205 0.12846 0.09808 1.17445 0.81420 0.75116 0.60285 0.69522 0.93562 0.94038 0.04765 0.13442 0.16043 1.17423 0.81440 0.72820 0.67187 0.90323 0.88676 0.92766 0.18186 0.15678 0.21707 0.49574 0.18592 0.49868 0.20834 0.50709 0.24002 0.48918 0.19079 0.51635 0.26392 0.51030 0.25147 0.50714 0.27832 0.50791 0.23978 0.50884 0.26770 0.47083 0.14111 0.47178 0.14576 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 25 O O O O O O N C C C C C C C H H H H H H H H H H H -0.303256 -0.395778 -0.414599 -0.229976 -0.218971 -0.280879 -0.384793 -0.134259 -0.530088 0.167561 0.213623 0.326857 -0.256380 -0.662075 0.318332 0.292981 0.252890 0.320029 0.219726 0.238233 0.214543 0.252305 0.223455 0.388063 0.382458 0.00000 -2.44693446e-01 -4.20399792e-01 -1.34564948e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6219 -1.0685 -3.4203 3.6369 -73.3510 -73.6428 -85.7308 -6.1435 2.1541 -4.2807 4.2239 3.9320 -8.1559 -6.1435 2.1541 -4.2807 -30.2177 11.3588 -6.3800 6.2454 -37.4903 18.7116 9.9117 20.5321 0.6985 -2.1946 -2692.7253 -907.4007 -406.0477 3.5874 -18.4130 -131.3446 41.7566 -87.4216 150.9714 -644.9404 -576.2471 -228.7046 10.2186 24.0178 20.8124 0 -778.5621796 5.555E-9 2.536E-5 3.1403666,2.9233808,-6.0637473,-4.5675755,1.6015035,-3.1826014 C01 [X(C7H11N1O6)] -0.2446934 -0.4203998 -1.3456495 @ 0.000030894 -0.000010586 0.000027445 0.000000045 0.000002967 -0.000014861 0.000036757 -0.000021056 -0.000027385 0.000032098 0.000019228 -0.000007746 0.000016186 -0.000015791 -0.000012420 -0.000012230 0.000028849 0.000062710 0.000020724 -0.000021144 0.000016888 0.000050523 0.000009584 -0.000035261 -0.000010826 0.000005662 0.000004671 -0.000079811 -0.000025846 0.000050558 -0.000052000 0.000053094 0.000013283 -0.000012344 -0.000045764 -0.000101420 -0.000008207 0.000012213 -0.000003304 0.000002785 0.000029139 0.000006845 0.000000509 0.000009298 0.000018506 0.000004529 0.000001513 0.000009650 -0.000004170 -0.000005586 0.000002516 -0.000018192 0.000014407 -0.000012136 0.000002028 -0.000001048 -0.000007877 0.000004798 -0.000003798 -0.000003680 -0.000004054 -0.000015496 -0.000008208 -0.000006070 -0.000016534 0.000001178 -0.000001478 -0.000007288 0.000003332 0.000007201 0.000010046 0.000006801 0.000000307 -0.000006064 0.000009916 194.07799999999992 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249314 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.07799999999992 0 1 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4428.inp" -scrdir="/scratch/" chk=000249314-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 000249314 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 16 16 16 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 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 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 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| 0.000095 0.000033 0.019743 0.006701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.3704116191 162 380 162 54 54 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 25 25 25 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 0 194.07799999999992 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.097183 0.000000 5.764783 5.968485 0.000000 5.735363 2.320642 5.241438 0.000000 4.927782 5.356926 2.323719 4.786525 0.000000 2.363261 3.636073 5.626693 4.746647 3.989110 0.000000 2.267861 2.703351 4.095373 3.689769 3.428710 2.350295 0.000000 3.650159 2.445811 3.709648 2.474193 2.930773 2.878886 1.454935 0.000000 4.686671 3.654555 2.403587 2.913519 2.472735 4.201899 2.491229 1.545603 0.000000 4.493664 1.392084 4.909935 1.250739 4.320128 3.682683 2.520217 1.541957 2.513125 0.000000 4.933142 4.933801 1.400616 4.260873 1.248124 4.391379 3.114016 2.533237 1.516850 3.842551 0.000000 1.403100 3.263072 5.080145 4.592637 3.923782 1.256147 1.383889 2.471943 3.694887 3.395107 4.011913 0.000000 1.491600 5.157438 7.027750 6.908180 5.920444 2.787838 3.641885 4.907380 6.038860 5.680691 6.151012 2.446907 0.000000 2.491312 5.065314 8.168473 7.087975 7.013630 3.347437 4.362575 5.501949 6.826716 5.896681 7.194313 3.206723 1.531103 0.000000 3.882338 3.015310 4.016871 2.859872 2.564560 2.426096 2.063513 1.109627 2.170730 2.132366 2.652391 2.521347 4.908263 5.518152 0.000000 5.663695 3.912220 2.891337 2.467522 2.977113 4.902569 3.417399 2.168642 1.106888 2.581629 2.138015 4.568791 6.980807 7.661522 2.583069 0.000000 4.801177 3.845305 2.460639 3.349845 3.299900 4.828956 2.722257 2.209302 1.103732 2.923514 2.153985 4.070234 6.250941 7.037435 3.098939 1.775475 0.000000 2.354420 2.984457 4.170522 4.108788 4.040259 3.224772 1.020704 2.158782 2.787333 2.977080 3.486938 2.065176 3.841392 4.560001 2.994820 3.761173 2.595417 0.000000 2.051184 6.003454 7.343249 7.757717 6.457597 3.781785 4.295220 5.660072 6.629540 6.515702 6.638167 3.277443 1.101942 2.197575 5.753202 7.640190 6.716495 4.292324 0.000000 2.118945 5.533102 6.968284 7.045635 5.564301 2.465958 3.887826 4.976052 6.094925 5.874266 6.013486 2.565772 1.104173 2.188464 4.738375 6.995570 6.475307 4.312443 1.808390 0.000000 3.444469 6.110808 9.102071 8.115356 7.847774 4.152287 5.407442 6.529282 7.853526 6.943388 8.128278 4.181565 2.170856 1.106106 6.454662 8.689557 8.097048 5.625951 2.539474 2.551025 0.000000 2.797573 4.459026 8.095287 6.430763 6.773972 2.866664 4.171508 5.083226 6.525573 5.308060 6.993372 3.015531 2.179114 1.102878 4.992774 7.246198 6.854092 4.550574 3.108576 2.510790 1.789377 0.000000 2.727313 4.970894 8.399591 7.151619 7.507483 4.030687 4.517671 5.714857 6.992361 5.958690 7.513626 3.611675 2.184127 1.103844 5.930126 7.831647 7.045976 4.494664 2.552315 3.106382 1.790962 1.796657 0.000000 5.004589 0.996028 6.759061 2.399351 6.194504 4.478062 3.696867 3.308597 4.392316 1.960346 5.747814 4.213312 5.976664 5.696717 3.808201 4.455125 4.552036 3.925193 6.836914 6.369743 6.697468 5.013702 5.531859 0.000000 6.203294 6.801726 0.996079 6.089320 2.403959 6.014566 4.755207 4.452131 3.272588 5.745770 1.968943 5.564463 7.348410 8.590778 4.582200 3.726030 3.437226 4.890285 7.603890 7.179589 9.457733 8.559781 8.904072 7.621793 0.000000 C7H11NO6 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 0 194.07799999999992 AuxInfo=1/0/N:14,13,9,8,11,10,12,7,3,5,2,4,6,1/CRV:5.3,6.3,7.3,10.1,12.1,13.1/rA:25OOOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;;s7;s8;s2s4s8;s3s5s9;s1s6s7;s1;s13;s8;s9;s9;s7;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8340058 0.4081909 0.3047134 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= 5671 NPrTT= 29247 LenC2= 5118 LenP2D= 17099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.08D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.151383234052 -777.871763761676 0.279619472376 -778.381319233792 -0.509555472116 -778.395613781209 -0.014294547417 -778.548703465339 -0.153089684131 -778.560487523179 -0.011784057839 -778.561957630441 -0.001470107263 -778.562142263705 -0.000184633264 -778.562159208076 -0.000016944371 -778.562194480426 -0.000035272350 -778.562194427826 0.000000052600 -778.562194646785 -0.000000218959 -778.562194657738 -0.000000010953 -778.562194674054 -0.000000016316 -778.562194675604 -0.000000001550 -778.562194675702 -0.000000000098 -778.562194675698 0.000000000004 -778.562194675690 0.000000000008 -778.562194676 18 7.751969100557e+02 -3.681722075218e+03 1.200592558868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.48D-15 1.28D-09 XBig12= 1.35D+02 4.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.48D-15 1.28D-09 XBig12= 9.67D+01 3.57D+00. 75 vectors produced by pass 2 Test12= 7.48D-15 1.28D-09 XBig12= 4.02D-01 6.76D-02. 75 vectors produced by pass 3 Test12= 7.48D-15 1.28D-09 XBig12= 2.62D-04 1.42D-03. 55 vectors produced by pass 4 Test12= 7.48D-15 1.28D-09 XBig12= 2.74D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 7.48D-15 1.28D-09 XBig12= 5.06D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 7.48D-15 1.28D-09 XBig12= 7.60D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.087 2.812 100.690 -2.977 -0.255 82.987 187.054 15.771 147.706 -10.972 -0.148 178.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.600S Sat Feb 3 18:29:11 2018 -18.82982 -18.82353 -18.79791 -18.78458 -18.77960 -18.74607 -14.03801 -10.05454 -10.05224 -10.04570 -9.98108 -9.95369 -9.94005 -9.89010 -1.03710 -1.02965 -1.00604 -0.95591 -0.95021 -0.92586 -0.86906 -0.74722 -0.69466 -0.66523 -0.59718 -0.58429 -0.55454 -0.54216 -0.50323 -0.47582 -0.46543 -0.43877 -0.42826 -0.42418 -0.41876 -0.40956 -0.40363 -0.39897 -0.38590 -0.36118 -0.35564 -0.35522 -0.34806 -0.34254 -0.34079 -0.32434 -0.29471 -0.29311 -0.28835 -0.26499 -0.24768 -0.24640 -0.23086 -0.22226 -0.07402 -0.05852 -0.00840 0.02070 0.03041 0.04981 0.06814 0.09145 0.09776 0.10430 0.11351 0.11868 0.12867 0.13706 0.15218 0.16019 0.16216 0.17026 0.17270 0.18489 0.19667 0.20204 0.20579 0.23680 0.24869 0.25337 0.25831 0.27702 0.27897 0.28255 0.29100 0.30281 0.31785 0.32833 0.33458 0.34397 0.37137 0.37978 0.39249 0.39864 0.40277 0.42531 0.45086 0.45470 0.46817 0.48122 0.49037 0.50659 0.54174 0.56107 0.58735 0.60484 0.60981 0.63267 0.64881 0.66943 0.69445 0.72183 0.74267 0.75394 0.77106 0.78488 0.79285 0.80040 0.81210 0.82809 0.83785 0.84309 0.85230 0.87322 0.89299 0.90744 0.92200 0.94722 0.96917 1.00319 1.02408 1.05454 1.08206 1.08900 1.10103 1.12396 1.15006 1.16886 1.21928 1.30204 1.36556 1.47064 1.55739 1.56925 1.64521 1.70073 1.71439 1.71641 22.32170 22.37374 22.43187 22.49160 22.56188 22.61592 22.62449 31.49264 41.42668 41.44199 41.51284 41.51731 41.52124 41.54705 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 25 O O O O O O N C C C C C C C H H H H H H H H H H H -0.303177 -0.395749 -0.414592 -0.229969 -0.218947 -0.280818 -0.384729 -0.134379 -0.530196 0.167600 0.213586 0.326698 -0.256385 -0.662123 0.318374 0.293006 0.252912 0.320038 0.219734 0.238236 0.214553 0.252318 0.223478 0.388064 0.382469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O N C C C C C C C -0.303177 -0.007685 -0.032123 -0.229969 -0.218947 -0.280818 -0.064691 0.183995 0.015722 0.167600 0.213586 0.326698 0.201585 0.028225 0.00000 -3.03686054e-01 1.77473574e-02 -1.39816524e+00 1.23087383e+02 2.81191009e+00 1.00690392e+02 -2.97746922e+00 -2.54726912e-01 8.29870256e+01 -3.9413 0.0010 0.0011 0.0011 1.1123 5.2464 29.0617 32.8018 35.2841 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 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|A|A|A 29.0265 32.7968 35.2628 45.1372 64.4361 74.8189 95.7293 114.7333 153.0531 218.8403 229.8212 296.7476 299.7553 322.8758 354.0672 409.4816 433.6730 501.1081 533.1501 561.4425 567.8925 601.8276 630.9640 656.6811 662.7917 687.8939 705.8104 801.7079 824.3226 838.3830 883.1070 923.0985 967.7945 1030.0326 1040.2056 1070.9880 1092.6377 1096.9842 1156.3446 1162.1032 1185.4770 1216.8131 1257.8298 1269.7914 1282.2532 1314.7964 1334.0780 1359.7619 1367.1537 1390.4901 1441.9229 1457.8799 1462.4009 1483.6604 1490.5442 1647.0113 1664.5226 1675.8141 2991.9326 2994.5646 3011.3980 3029.5112 3078.0607 3086.7772 3092.3310 3118.5236 3513.2987 3514.1893 3567.2258 5.0637 7.6696 9.0673 4.1570 4.8190 5.3176 5.5254 4.6316 3.2106 1.3181 5.5602 2.8646 5.8756 3.8432 3.6161 4.6492 3.8019 2.1384 2.4581 1.9922 3.0502 1.9546 1.9528 3.6631 1.5718 2.8309 10.9349 1.2732 3.9079 4.6373 2.2395 4.5078 2.9870 3.3795 3.6214 2.2639 2.3120 2.1640 1.6604 2.3505 1.8734 1.7189 1.4158 1.6571 1.1108 2.0453 1.3939 1.2604 1.9459 1.2364 1.1068 1.0867 1.0493 1.1016 1.6879 9.6396 8.7030 8.8864 1.0362 1.0811 1.0619 1.0597 1.0992 1.0974 1.1032 1.1058 1.0640 1.0640 1.0774 0.0025 0.0049 0.0066 0.0050 0.0118 0.0175 0.0298 0.0359 0.0443 0.0372 0.1730 0.1486 0.3111 0.2361 0.2671 0.4593 0.4213 0.3164 0.4117 0.3700 0.5796 0.4171 0.4581 0.9307 0.4068 0.7893 3.2095 0.4821 1.5645 1.9204 1.0290 2.2631 1.6484 2.1125 2.3087 1.5299 1.6263 1.5343 1.3081 1.8702 1.5512 1.4995 1.3198 1.5742 1.0760 2.0832 1.4617 1.3730 2.1429 1.4085 1.3558 1.3608 1.3221 1.4288 2.2095 15.4064 14.2069 14.7038 5.4650 5.7120 5.6739 5.7301 6.1359 6.1604 6.2157 6.3362 7.7375 7.7420 8.0777 0.2712 1.9421 1.2575 0.9691 1.8597 5.9606 0.2151 2.1255 5.2395 5.7575 0.1016 9.3576 7.4050 8.7336 1.9796 1.5067 12.0639 11.8848 24.5061 194.8996 28.5490 96.4132 90.0108 10.3634 106.7121 41.6317 35.7725 6.4927 33.2481 5.8234 2.8301 14.4168 32.6924 190.2788 109.6346 325.0136 62.6072 21.0855 34.0898 20.4281 111.7863 187.5732 21.1257 35.1242 4.8111 61.2452 26.8517 0.1739 64.1715 27.5429 69.7954 14.5739 9.8956 17.5475 289.0726 230.1160 78.6709 364.0411 20.0578 21.1359 9.9065 32.6406 5.9550 37.8892 1.3470 34.7595 31.0150 32.7847 32.1904 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.04 0.06 -0.09 -0.15 -0.04 0.16 0.07 -0.05 -0.14 -0.04 0.09 0.18 -0.01 -0.02 -0.04 0.09 0.03 0.01 -0.14 0.04 0.00 -0.09 0.01 0.01 -0.01 -0.04 -0.08 -0.08 0.02 0.12 0.01 -0.03 -0.02 -0.02 0.04 -0.09 0.14 0.05 0.01 0.24 -0.14 0.05 -0.10 0.01 -0.02 0.04 -0.08 -0.04 -0.02 -0.04 0.02 -0.19 0.04 -0.13 0.09 0.13 -0.17 0.25 0.12 -0.03 0.38 -0.14 0.05 0.30 -0.22 0.09 0.13 -0.21 -0.14 -0.14 -0.03 0.24 0.09 -0.05 -0.06 0.06 -0.07 -0.15 -0.01 0.41 0.19 0.02 0.16 0.10 -0.05 -0.32 0.02 0.06 0.05 0.01 -0.10 -0.04 -0.04 0.00 -0.06 -0.01 -0.04 -0.07 -0.03 -0.05 -0.08 -0.01 -0.03 -0.03 0.05 0.01 0.04 -0.02 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