Gaussian 09 GINC-KIMIK2033 CBGUSER 000089868 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29516.inp" -scrdir="/scratch/" chk=000089868.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089868 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 12 28 3 4 5 6 10 7 9 11 12 8 13 8 17 18 14 19 15 20 14 21 22 23 16 24 25 16 26 27 1.4207 0.9725 1.4397 1.4195 1.4175 1.4194 1.4176 1.397 1.4054 1.3975 1.4964 1.3972 1.4055 1.391 1.0885 1.0885 1.3914 1.0885 1.3975 1.0717 1.3861 1.0847 1.0932 1.0932 1.3915 1.0886 1.086 1.3862 1.0864 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 12 3 3 4 2 2 6 2 2 7 2 2 11 3 3 8 4 4 8 6 6 7 4 4 14 3 3 15 5 5 14 1 1 1 5 5 22 6 6 16 9 9 11 10 10 16 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 4 5 5 6 10 10 7 9 9 11 12 12 8 13 13 8 17 17 7 18 18 14 19 19 15 20 20 14 21 21 5 22 23 22 23 23 16 24 24 11 25 25 16 26 26 15 27 27 107.1771 119.1923 124.1444 116.6633 119.2009 124.1391 116.66 119.9405 120.5841 119.4753 122.1681 126.4235 111.4084 119.9344 120.5885 119.4771 120.8642 120.697 118.4388 120.8677 120.6949 118.4374 121.0253 120.5339 118.4408 122.1724 126.5463 111.2813 119.9863 126.0887 113.925 109.2082 105.5251 105.5133 110.9238 110.9182 114.3609 121.0268 120.5352 118.4381 119.5728 120.0367 120.3905 119.9873 120.0621 119.9506 119.5651 120.1684 120.2665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 28 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 6 6 2 2 9 9 2 2 7 7 2 2 12 12 2 2 2 11 11 11 3 3 13 13 3 3 8 8 4 4 17 17 4 4 19 19 3 3 20 20 5 5 21 21 6 6 24 24 10 10 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 5 22 23 6 10 6 10 7 9 7 9 11 12 11 12 8 13 8 13 15 20 15 20 8 17 8 17 14 19 14 19 14 21 14 21 1 22 23 1 22 23 7 18 7 18 16 24 16 24 6 18 6 18 11 25 11 25 16 26 16 26 9 25 9 25 15 27 15 27 13 27 13 27 179.9968 60.7033 -60.7229 -0.0274 179.9909 179.9876 0.0059 0.014 -179.9813 -179.9999 0.0048 179.99 -0.0544 0.0046 179.9603 0.0178 -179.9821 -179.9991 0.001 179.9861 -0.0323 0.004 179.9856 0.0094 -179.9952 -179.9952 0.0001 -0.0096 179.9953 179.9951 0.0 -0.0095 179.997 -179.9712 0.0353 -179.9582 -64.0674 64.1686 0.0015 115.8922 -115.8717 0.0055 -179.999 -179.9946 0.0009 -0.0055 179.9929 179.9946 -0.007 -0.0195 179.9849 179.985 -0.0106 0.0047 -179.9906 179.9999 0.0046 -0.0046 179.9963 -179.9887 0.0122 0.0047 180.0 179.999 -0.0058 0.005 179.9976 -179.9934 -0.0008 0.0 -179.9926 179.9991 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6781 LenP2D= 23312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.66D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00814 0.01418 0.01521 0.01743 0.01779 0.01817 0.01935 0.01948 0.01988 0.01991 0.02056 0.02060 0.02106 0.02109 0.02142 0.02156 0.02177 0.02190 0.02191 0.02199 0.02200 0.02239 0.02240 0.06483 0.07653 0.11530 0.12822 0.13932 0.15737 0.16000 0.16000 0.16000 0.16000 0.16003 0.16060 0.16098 0.16646 0.21994 0.22040 0.22317 0.22687 0.23567 0.23762 0.24188 0.24752 0.24991 0.27937 0.32476 0.34410 0.34446 0.34908 0.34976 0.34987 0.34993 0.35136 0.35248 0.35295 0.35359 0.36607 0.37513 0.38202 0.39918 0.40517 0.41954 0.42423 0.42918 0.44483 0.44785 0.44889 0.45663 0.45726 0.45992 0.46662 0.47267 0.47997 0.49867 0.52697 0.81289 RFO step: Lambda=-5.17425039D-07. 1 2 0.00031659 0.00000008 0.00000009 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.77693 1.86882 2.79859 2.74791 2.74331 2.74567 2.71326 2.73012 2.69680 2.66149 2.88472 2.72553 2.70027 2.59914 2.07164 2.07118 2.63444 2.07170 2.65223 2.05283 2.67740 2.06329 2.10058 2.10059 2.64122 2.07236 2.06943 2.68237 2.07074 2.06945 1.90062 2.04680 2.20667 2.02972 2.08111 2.18487 2.01720 2.11308 2.11987 2.05024 2.10110 2.16376 2.01833 2.10591 2.10931 2.06796 2.11849 2.05757 2.10713 2.10098 2.06956 2.11265 2.10602 2.06797 2.10920 2.14120 2.11412 2.02787 2.13211 2.05172 2.09935 1.91121 1.91201 1.91195 1.91561 1.91564 1.89734 2.12096 2.06272 2.09951 2.07755 2.11199 2.09364 2.10814 2.08141 2.09364 2.06957 2.10908 2.10454 3.14152 1.03982 -1.03996 -0.00030 3.14122 3.14124 -0.00043 0.00021 -3.14145 -3.14133 0.00020 3.14146 -0.00025 -0.00019 3.14129 0.00018 -3.14150 -3.14135 0.00016 3.14154 -0.00019 -0.00013 3.14134 0.00002 3.14155 -3.14152 0.00002 -0.00006 3.14156 3.14147 -0.00009 0.00005 3.14157 -3.14144 0.00008 -3.14091 -1.04140 1.04283 0.00057 2.10008 -2.09888 0.00005 3.14158 -3.14146 0.00007 -0.00008 3.14156 3.14144 -0.00011 -0.00015 3.14151 3.14150 -0.00002 -0.00009 3.14158 3.14147 -0.00005 0.00001 3.14157 -3.14146 0.00010 0.00010 -3.14157 -3.14142 0.00010 -0.00005 -3.14159 3.14150 -0.00004 0.00009 -3.14156 -3.14148 0.00006 -0.00030 -0.00009 -0.00005 -0.00007 -0.00001 -0.00015 0.00011 0.00006 0.00002 0.00001 0.00002 0.00004 0.00008 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00009 0.00002 0.00002 -0.00016 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00004 -0.00004 0.00008 0.00003 0.00002 -0.00005 -0.00003 -0.00003 0.00006 -0.00002 -0.00004 0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00008 0.00005 -0.00003 -0.00005 -0.00005 0.00008 0.00007 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 -0.00018 -0.00016 -0.00023 0.00000 -0.00044 0.00031 0.00021 0.00005 0.00002 -0.00012 0.00015 0.00019 -0.00013 -0.00001 0.00002 0.00001 0.00003 -0.00017 0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00008 0.00003 0.00006 0.00022 0.00005 0.00006 -0.00083 0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00008 0.00019 -0.00026 -0.00013 -0.00012 0.00026 0.00017 0.00006 -0.00023 -0.00013 -0.00031 0.00044 -0.00010 -0.00035 0.00046 -0.00013 0.00001 0.00011 -0.00006 -0.00032 0.00038 0.00015 -0.00057 0.00041 -0.00021 -0.00043 -0.00042 0.00063 0.00062 -0.00019 -0.00007 -0.00001 0.00008 -0.00008 -0.00003 0.00011 -0.00003 0.00028 -0.00025 0.00003 0.00017 -0.00021 0.00001 -0.00036 0.00039 -0.00005 -0.00009 -0.00002 -0.00006 0.00005 0.00005 0.00002 0.00002 -0.00008 -0.00008 -0.00004 -0.00005 0.00002 0.00000 0.00006 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00011 -0.00039 0.00014 -0.00012 -0.00039 0.00014 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00069 -0.00018 -0.00014 -0.00022 0.00002 -0.00043 0.00031 0.00022 0.00005 0.00002 -0.00009 0.00015 0.00019 -0.00014 -0.00001 0.00002 0.00001 0.00003 -0.00017 0.00002 0.00005 -0.00006 0.00000 0.00001 -0.00008 0.00003 0.00006 0.00022 0.00005 0.00006 -0.00084 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00008 0.00019 -0.00027 -0.00014 -0.00013 0.00027 0.00017 0.00007 -0.00024 -0.00013 -0.00031 0.00044 -0.00010 -0.00035 0.00046 -0.00013 0.00001 0.00012 -0.00005 -0.00032 0.00038 0.00017 -0.00058 0.00042 -0.00018 -0.00044 -0.00043 0.00063 0.00063 -0.00021 -0.00007 -0.00002 0.00009 -0.00008 -0.00003 0.00011 -0.00003 0.00027 -0.00024 0.00003 0.00018 -0.00020 0.00001 -0.00037 0.00041 -0.00005 -0.00010 -0.00002 -0.00006 0.00005 0.00005 0.00002 0.00002 -0.00008 -0.00008 -0.00004 -0.00005 0.00002 0.00000 0.00006 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00011 -0.00038 0.00014 -0.00012 -0.00039 0.00013 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 2.77624 1.86864 2.79845 2.74769 2.74332 2.74525 2.71357 2.73034 2.69686 2.66151 2.88463 2.72568 2.70046 2.59900 2.07163 2.07120 2.63445 2.07174 2.65207 2.05285 2.67744 2.06322 2.10058 2.10060 2.64114 2.07239 2.06949 2.68259 2.07079 2.06951 1.89978 2.04680 2.20667 2.02971 2.08109 2.18484 2.01726 2.11316 2.12006 2.04997 2.10096 2.16364 2.01859 2.10608 2.10938 2.06772 2.11837 2.05725 2.10757 2.10088 2.06920 2.11311 2.10590 2.06798 2.10931 2.14114 2.11379 2.02825 2.13228 2.05113 2.09977 1.91103 1.91157 1.91152 1.91624 1.91626 1.89714 2.12089 2.06270 2.09959 2.07747 2.11196 2.09375 2.10811 2.08168 2.09339 2.06960 2.10925 2.10434 3.14154 1.03945 -1.03956 -0.00035 3.14112 3.14122 -0.00049 0.00026 -3.14139 -3.14131 0.00022 3.14139 -0.00033 -0.00023 3.14124 0.00020 -3.14149 -3.14129 0.00020 3.14153 -0.00020 -0.00017 3.14128 0.00000 3.14154 -3.14153 0.00001 -0.00006 3.14156 3.14147 -0.00010 0.00008 3.14157 -3.14140 0.00009 -3.14102 -1.04178 1.04296 0.00045 2.09969 -2.09875 0.00007 3.14157 -3.14143 0.00007 -0.00009 3.14155 3.14141 -0.00014 -0.00017 3.14152 3.14147 -0.00002 -0.00010 3.14158 3.14147 -0.00004 0.00002 3.14158 -3.14144 0.00012 0.00009 -3.14158 -3.14139 0.00011 -0.00007 -3.14158 3.14147 -0.00004 0.00010 -3.14157 -3.14145 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000042 0.002251 0.000317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.329424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 12 28 3 4 5 6 10 7 9 11 12 8 13 8 17 18 14 19 15 20 14 21 22 23 16 24 25 16 26 27 1.4695 0.9889 1.4809 1.4541 1.4517 1.4529 1.4358 1.4447 1.4271 1.4084 1.5265 1.4423 1.4289 1.3754 1.0963 1.096 1.3941 1.0963 1.4035 1.0863 1.4168 1.0918 1.1116 1.1116 1.3977 1.0966 1.0951 1.4195 1.0958 1.0951 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 12 3 3 4 2 2 6 2 2 7 2 2 11 3 3 8 4 4 8 6 6 7 4 4 14 3 3 15 5 5 14 1 1 1 5 5 22 6 6 16 9 9 11 10 10 16 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 4 5 5 6 10 10 7 9 9 11 12 12 8 13 13 8 17 17 7 18 18 14 19 19 15 20 20 14 21 21 5 22 23 22 23 23 16 24 24 11 25 25 16 26 26 15 27 27 108.8975 117.2729 126.4327 116.2943 119.2389 125.1839 115.5772 121.0703 121.4595 117.4702 120.3841 123.9744 115.6416 120.6598 120.8547 118.4855 121.3807 117.8899 120.7294 120.3773 118.5769 121.0458 120.6662 118.4858 120.8481 122.6815 121.1299 116.1886 122.1611 117.5547 120.2842 109.5042 109.5501 109.5469 109.7563 109.7579 108.7098 121.5218 118.1854 120.2928 119.0348 121.0083 119.9569 120.7873 119.2562 119.9565 118.5775 120.8411 120.5813 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 6 6 2 2 9 9 2 2 7 7 2 2 12 12 2 2 2 11 11 11 3 3 13 13 3 3 8 8 4 4 17 17 4 4 19 19 3 3 20 20 5 5 21 21 6 6 24 24 10 10 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 5 22 23 6 10 6 10 7 9 7 9 11 12 11 12 8 13 8 13 15 20 15 20 8 17 8 17 14 19 14 19 14 21 14 21 1 22 23 1 22 23 7 18 7 18 16 24 16 24 6 18 6 18 11 25 11 25 16 26 16 26 9 25 9 25 15 27 15 27 13 27 13 179.996 59.5774 -59.5854 -0.0172 179.9786 179.9795 -0.0247 0.0121 -179.9917 -179.985 0.0113 179.9926 -0.0142 -0.0106 179.9825 0.0101 -179.9946 -179.9861 0.0092 179.9967 -0.0107 -0.0074 179.9853 0.0009 179.9975 -179.9956 0.0011 -0.0037 179.9984 179.9927 -0.0052 0.0026 179.9986 -179.9911 0.0048 -179.9606 -59.6677 59.7495 0.0329 120.3257 -120.257 0.0031 179.9991 -179.9923 0.0037 -0.0043 179.998 179.9911 -0.0066 -0.0087 179.9953 179.9947 -0.0012 -0.0049 179.9993 179.993 -0.0029 0.0004 179.9989 -179.9926 0.0059 0.0055 -179.9986 -179.9903 0.0055 -0.0031 -179.9998 179.9945 -0.0022 0.0051 -179.9981 -179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745892 0.000000 4.489672 1.439720 0.000000 4.764598 1.419497 2.466038 0.000000 2.378291 1.417522 2.524504 2.414591 0.000000 5.892138 2.466055 1.419391 2.824552 3.793524 0.000000 6.080782 2.438493 2.819356 1.397047 3.703477 2.425136 0.000000 6.549317 2.819358 2.438418 2.425000 4.234571 1.397154 1.391040 0.000000 4.794664 2.453634 3.759300 1.405426 2.771275 4.229703 2.420576 3.700937 0.000000 4.307060 2.524468 1.417551 3.793536 3.030881 2.414482 4.234600 3.703450 4.975689 0.000000 2.474225 2.464098 3.802260 2.799865 1.397507 4.928468 4.196582 5.070781 2.400204 4.427820 0.000000 1.420662 2.601423 3.114110 3.843829 1.496384 4.530202 5.033017 5.306778 4.256760 2.899550 2.391407 0.000000 6.852737 3.759359 2.453624 4.229736 4.975723 1.405461 3.701091 2.420719 5.634612 2.771220 6.211144 5.439377 0.000000 3.848098 2.844974 4.284118 2.434544 2.410529 5.104446 3.700979 4.859008 1.391397 5.235399 1.386116 3.698428 6.487668 0.000000 5.558729 3.802262 2.464161 4.928517 4.427808 2.799854 5.070901 4.196678 6.211138 1.397491 5.824225 4.191822 2.400225 6.589868 0.000000 6.717599 4.284262 2.845114 5.104597 5.235517 2.434656 4.859254 3.701200 6.487777 2.410579 6.589982 5.308647 1.391470 7.126392 1.386177 0.000000 6.927449 3.431254 3.907486 2.165432 4.578653 3.398082 1.088474 2.135853 2.659840 5.321859 4.829034 5.983059 4.555774 4.048220 6.120487 5.804413 0.000000 7.636605 3.907505 3.431185 3.397956 5.321846 2.165519 2.135850 1.088490 4.555628 4.578629 6.120381 6.382592 2.659971 5.804182 4.829138 4.048425 2.427730 0.000000 5.824707 3.442386 4.635558 2.171312 3.859655 4.860520 2.660499 4.048566 1.088531 5.931940 3.377217 5.343036 6.237628 2.136240 7.099168 7.230130 2.433993 4.709282 0.000000 3.531037 2.882721 2.228738 4.282971 2.861165 3.432885 4.981821 4.646317 5.270995 1.071703 4.208674 2.214934 3.834003 5.246963 2.046631 3.314138 6.064448 5.580332 6.305644 0.000000 2.083369 3.478837 4.734285 3.880761 2.217095 5.940421 5.276296 6.148278 3.340812 5.159648 1.084725 2.633803 7.177368 2.077848 6.548897 7.440125 5.872745 7.202482 4.209572 4.746335 0.000000 2.011150 2.961313 3.180438 4.252364 2.145372 4.551991 5.326873 5.447421 4.794742 2.726719 3.104975 1.093189 5.315320 4.342104 3.883607 5.050927 6.311242 6.488337 5.866703 1.970057 3.349727 0.000000 2.011004 2.961857 3.180991 4.253001 2.145310 4.552887 5.327709 5.448430 4.795133 2.726863 3.104787 1.093198 5.316256 4.342180 3.883894 5.051602 6.312060 6.489464 5.867142 1.969152 3.349188 1.837400 0.000000 7.900007 4.635678 3.442423 4.860580 5.932035 2.171413 4.048749 2.660680 6.237662 3.859668 7.099223 6.494106 1.088598 7.230064 3.377306 2.136331 4.709457 2.434154 6.694914 4.920974 8.103603 6.377441 6.378534 0.000000 4.407399 3.930945 5.369960 3.416314 3.398285 6.158665 4.570415 5.815507 2.151297 6.302732 2.150287 4.541334 7.550474 1.085989 7.666028 8.211571 4.729526 6.703529 2.453467 6.258406 2.376038 5.197443 5.197440 8.261869 0.000000 5.793539 4.679267 3.442585 5.899925 5.079330 3.886237 6.133179 5.283074 7.125939 2.157389 6.466368 4.537886 3.386495 7.370416 1.086399 2.146029 7.191842 5.897885 8.059846 2.331412 7.069504 4.131062 4.131040 4.272448 8.426036 0.000000 7.678190 5.369770 3.930727 6.158985 6.302075 3.416968 5.816481 4.571654 7.550682 3.397159 7.665473 6.287070 2.152454 8.211288 2.148728 1.085622 6.704727 4.731253 8.262294 4.191470 8.497690 5.973403 5.974106 2.455513 9.296233 2.475746 0.000000 0.972514 4.501067 5.035912 5.627181 3.213532 6.455269 6.899292 7.247603 5.745808 4.589558 3.445802 1.944253 7.278382 4.820589 5.701365 6.963032 7.792005 8.325595 6.786086 3.661015 3.003709 2.239834 2.239791 8.352760 5.358102 5.752733 7.849666 0.000000 0.8709337 0.4789155 0.3096443 -9.90807 -9.90539 -9.90012 -9.90002 -9.89929 -9.89919 -9.89810 -9.89737 -9.89323 -9.89111 -9.88502 -0.95495 -0.81335 -0.77878 -0.74269 -0.71312 -0.69572 -0.66889 -0.65345 -0.61929 -0.57060 -0.56590 -0.55086 -0.52426 -0.48123 -0.47211 -0.46743 -0.44630 -0.42938 -0.42716 -0.41094 -0.39307 -0.38423 -0.37884 -0.37397 -0.36242 -0.36071 -0.34545 -0.32208 -0.32130 -0.30506 -0.29937 -0.28741 -0.27961 -0.26672 -0.25766 -0.23815 -0.22450 -0.20225 -0.18588 -0.06763 -0.05698 -0.01693 -0.00035 0.03422 0.04077 0.09032 0.10010 0.11288 0.11476 0.12124 0.12467 0.13000 0.13676 0.14837 0.15238 0.15480 0.17538 0.18834 0.20040 0.21327 0.21613 0.21784 0.22487 0.23280 0.23908 0.24215 0.25848 0.26184 0.27353 0.27478 0.28416 0.29221 0.30657 0.31501 0.32261 0.33453 0.33752 0.34350 0.34484 0.35773 0.36679 0.37123 0.37500 0.37533 0.39010 0.39763 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85948 0.94308 0.89718 1.08256 1.02254 1.36414 0.36114 0.25734 0.54599 1.17424 0.81366 0.74787 0.47523 0.92071 0.92678 0.79797 -0.08160 -0.05947 0.21020 1.17427 0.81369 0.75212 0.44655 0.92469 0.92702 0.78558 -0.12725 -0.10566 0.20899 1.17426 0.81376 0.75920 0.37138 0.94431 0.93095 0.78097 -0.08805 -0.36689 0.20367 1.17430 0.81378 0.75472 0.37698 0.93708 0.89870 0.78339 -0.04422 -0.10526 0.21906 1.17426 0.81375 0.75875 0.37972 0.93759 0.93914 0.77917 -0.23207 -0.21877 0.20191 1.17433 0.81392 0.74986 0.56710 0.93627 0.94334 0.75743 0.14798 0.16543 0.24929 1.17432 0.81393 0.74890 0.56869 0.94476 0.93190 0.76364 0.22450 0.10697 0.25039 1.17434 0.81396 0.75164 0.55258 0.92570 0.94513 0.76362 0.08126 0.20906 0.25012 1.17431 0.81391 0.75256 0.52798 0.94301 0.93798 0.76134 0.07687 0.09185 0.26491 1.17432 0.81396 0.75334 0.54201 0.94899 0.94576 0.74713 0.15895 0.02773 0.23222 1.17428 0.81402 0.74364 0.65637 0.75782 0.91793 0.96641 0.08121 0.16032 0.19987 1.17434 0.81395 0.75160 0.55926 0.92986 0.94202 0.76082 0.10518 0.17939 0.24915 1.17436 0.81404 0.75305 0.52650 0.94454 0.93734 0.75008 0.13172 -0.02883 0.24533 1.17436 0.81404 0.75235 0.52687 0.93033 0.94265 0.75916 0.02866 0.14479 0.24701 1.17436 0.81409 0.75408 0.52333 0.94680 0.93065 0.75675 0.13916 -0.03473 0.24009 0.52003 0.23818 0.51999 0.23943 0.52064 0.23798 0.52954 0.23732 0.51295 0.17894 0.52126 0.26066 0.52127 0.26077 0.52015 0.23551 0.52193 0.24539 0.52146 0.24692 0.52134 0.24457 0.49768 0.14932 -1.0008 -1.4839 0.0008 1.7898 -87.5792 -72.2317 -99.1857 -0.2960 -0.0026 -0.0003 -1.2470 14.1005 -12.8535 -0.2960 -0.0026 -0.0003 -32.2501 -29.9881 -0.0007 11.8501 14.9945 0.0060 1.9151 -0.7998 0.0153 -0.0160 -2658.4779 -1280.0105 -115.3152 66.6759 -0.0771 -81.6180 -0.0603 0.0040 -0.0136 -661.3632 -557.8049 -313.9601 0.0084 0.0450 -6.1151 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834437 0.000000 4.616419 1.480948 0.000000 4.895209 1.454132 2.506252 0.000000 2.446954 1.451695 2.618047 2.468229 0.000000 6.049652 2.531069 1.452948 2.857077 3.905450 0.000000 6.258454 2.523911 2.879431 1.444719 3.811535 2.445046 0.000000 6.732982 2.912258 2.515648 2.459345 4.358322 1.442289 1.375404 0.000000 4.965737 2.513388 3.833995 1.427086 2.843244 4.282187 2.454769 3.728747 0.000000 4.471947 2.589426 1.435797 3.863827 3.170395 2.444146 4.309362 3.783737 5.093808 0.000000 2.629161 2.481790 3.879993 2.809613 1.408402 5.006431 4.253053 5.139088 2.422418 4.573542 0.000000 1.469487 2.629535 3.185124 3.911381 1.526526 4.632864 5.147368 5.434647 4.364355 3.019931 2.484879 0.000000 7.038706 3.848158 2.506478 4.285352 5.119719 1.428921 3.730209 2.467360 5.709288 2.806494 6.325533 5.574582 0.000000 4.034534 2.897318 4.374532 2.451421 2.472919 5.177430 3.744416 4.906591 1.394088 5.386753 1.416816 3.821517 6.590348 0.000000 5.736787 3.873530 2.491497 4.993842 4.572893 2.823879 5.128631 4.265289 6.319394 1.403502 5.973833 4.326738 2.422053 6.736418 0.000000 6.926299 4.385202 2.905357 5.179714 5.405250 2.466502 4.909127 3.762408 6.593930 2.454401 6.745748 5.471077 1.397673 7.270227 1.419451 0.000000 7.075010 3.498136 3.975382 2.184199 4.652322 3.447198 1.096264 2.152780 2.632654 5.405593 4.834034 6.074430 4.618495 4.025242 6.196372 5.880190 0.000000 7.825030 4.008140 3.496405 3.459962 5.454212 2.189463 2.155893 1.096020 4.610128 4.633328 6.203366 6.511417 2.664268 5.871496 4.861194 4.060432 2.500823 0.000000 6.020934 3.492188 4.681236 2.175041 3.939346 4.863984 2.635669 4.009814 1.096298 6.021031 3.426701 5.460565 6.255030 2.170876 7.168217 7.282685 2.337074 4.698019 0.000000 3.628850 2.864493 2.203242 4.291771 2.911243 3.450871 5.016897 4.701337 5.329360 1.086311 4.291164 2.264814 3.890745 5.338615 2.120287 3.409383 6.100358 5.622611 6.348404 0.000000 2.113432 3.455476 4.756592 3.901333 2.144398 5.983206 5.344898 6.208048 3.415257 5.230071 1.091845 2.606237 7.248881 2.181676 6.627900 7.538820 5.907169 7.280306 4.337075 4.744863 0.000000 2.118539 2.938498 3.165193 4.278643 2.170953 4.571542 5.384389 5.505775 4.885444 2.747348 3.218189 1.111580 5.361365 4.473649 3.927016 5.122037 6.357803 6.541899 5.962663 1.936778 3.377391 0.000000 2.118503 2.939052 3.166104 4.279142 2.170976 4.572684 5.385182 5.506852 4.885587 2.748009 3.217782 1.111585 5.362614 4.473402 3.927835 5.123167 6.358533 6.543073 5.962849 1.936591 3.376672 1.806638 0.000000 8.078058 4.703974 3.485489 4.878684 6.055370 2.173646 4.024372 2.651920 6.263001 3.902945 7.179917 6.622001 1.096646 7.286127 3.424493 2.168507 4.722591 2.376450 6.651101 4.987390 8.152413 6.422879 6.424204 0.000000 4.591554 3.992251 5.469589 3.450679 3.456367 6.241021 4.625442 5.869860 2.171558 6.463528 2.180856 4.665293 7.661114 1.095095 7.822692 8.364070 4.714199 6.779577 2.520382 6.360294 2.514264 5.344467 5.344048 8.323190 0.000000 5.966606 4.749481 3.471684 5.972343 5.223288 3.919592 6.200824 5.361079 7.245764 2.161899 6.629494 4.671368 3.417996 7.532120 1.095790 2.183797 7.276285 5.938617 8.144444 2.418523 7.155070 4.180277 4.180818 4.336521 8.599141 0.000000 7.896161 5.480276 4.000442 6.243209 6.481465 3.461454 5.872007 4.639748 7.663796 3.446590 7.832613 6.459977 2.173040 8.363848 2.189929 1.095107 6.789006 4.746535 8.318109 4.303619 8.607017 6.056781 6.057925 2.512268 9.457280 2.523782 0.000000 0.988935 4.606577 5.178568 5.773639 3.305451 6.631230 7.092599 7.451050 5.932604 4.770880 3.617028 2.019583 7.484492 5.023469 5.901682 7.193999 7.957771 8.530242 6.996548 3.792493 3.059683 2.377655 2.377660 8.556571 5.560813 5.949466 8.090953 0.000000 0.8339935 0.4585911 0.2964603 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6759 LenP2D= 23132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.892941358315 -652.973203042846 -0.080261684531 -653.107790426053 -0.134587383207 -653.116836600944 -0.009046174890 -653.127495770066 -0.010659169123 -653.128980583163 -0.001484813097 -653.128989579263 -0.000008996100 -653.128998580067 -0.000009000804 -653.128973232876 0.000025347191 -653.128973240255 -0.000000007379 -653.128973445326 -0.000000205072 -653.128973569256 -0.000000123930 -653.128973577521 -0.000000008264 -653.128973577791 -0.000000000271 -653.128973577862 -0.000000000071 -653.128973577864 -0.000000000002 -653.128973578 16 6.509642765514e+02 -3.528726662937e+03 1.220257801888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93728066e-01 -5.83818527e-01 3.10383091e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035905677 -0.006917245 0.000023861 0.006671447 -0.012547044 -0.000035353 0.003225268 -0.015738704 0.000031373 0.014936793 -0.001785870 -0.000026028 0.018787301 -0.015693357 0.000055531 -0.010817582 -0.008301095 0.000006476 -0.039290555 0.018569943 0.000017678 0.022511626 0.037627861 -0.000002955 0.017163452 0.007327268 0.000010085 -0.013532158 -0.011794248 -0.000021953 0.008391617 0.007257137 -0.000025113 -0.008661070 -0.001961939 -0.000046387 -0.016395859 -0.005099242 -0.000002012 -0.000120490 0.026051640 -0.000004268 0.011388786 -0.009099823 -0.000007370 -0.019934461 0.013255895 0.000020726 0.004240529 0.004154896 0.000003833 -0.005824366 0.001342026 -0.000002524 -0.002987969 0.006370635 0.000002913 0.014276943 -0.001686810 0.000000258 -0.007109624 -0.013623351 0.000007901 -0.017283385 -0.001567511 0.004476487 -0.017287555 -0.001581820 -0.004480223 -0.001003329 0.006305919 -0.000001610 0.006212113 0.002047453 -0.000004798 -0.000344313 -0.006297830 -0.000003184 -0.007042998 -0.001031584 -0.000001716 0.003924163 -0.015583201 0.000008373 0.039290555 0.011385864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.151224648138 -653.151237222158 -0.000012574021 -653.151232654843 0.000004567315 -653.151238715735 -0.000006060892 -653.151238850883 -0.000000135148 -653.151238856654 -0.000000005771 -653.151238857948 -0.000000001295 -653.151238858041 -0.000000000093 -653.151238858058 -0.000000000017 -653.151238858049 0.000000000010 -653.151238858 10 6.497732327655e+02 -3.489250567518e+03 1.201196627781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769568 -9.957734 -9.924314 -9.924082 -9.918296 -9.917081 -9.914894 -9.907504 -9.907062 -9.906251 -9.906021 -9.904182 -9.903452 -9.900854 -9.900422 -9.893258 -0.937254 -0.800149 -0.770185 -0.735280 -0.707721 -0.689475 -0.664560 -0.650989 -0.618767 -0.564510 -0.563081 -0.545761 -0.519477 -0.480151 -0.469165 -0.464584 -0.440595 -0.423397 -0.414076 -0.413330 -0.390202 -0.380789 -0.378957 -0.374712 -0.361440 -0.353071 -0.345385 -0.322115 -0.317114 -0.308593 -0.302957 -0.288571 -0.277132 -0.273534 -0.255370 -0.234797 -0.228268 -0.203103 -0.189498 -0.068035 -0.061681 -0.024007 -0.007743 0.027147 0.032961 0.080237 0.089732 0.110021 0.110868 0.115080 0.120573 0.123331 0.130892 0.133107 0.141635 0.153985 0.163801 0.178566 0.188888 0.199764 0.203865 0.212953 0.217559 0.223499 0.233223 0.236327 0.252597 0.259714 0.260747 0.273803 0.274328 0.290286 0.300159 0.308397 0.312840 0.332781 0.333512 0.341121 0.343660 0.350865 0.353193 0.362886 0.369785 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2.243913 2.612119 1.953054 2.292174 2.407140 2.846060 2.490458 2.781142 2.883187 2.926327 2.908820 2.923250 2.961133 2.889058 2.914815 2.917123 2.945618 2.881910 2.651692 2.669144 2.567770 2.947983 2.648806 2.890662 3.086965 2.820702 2.699151 3.121385 2.842858 2.841099 2.867793 2.891535 2.930717 2.926518 4.860363 57.413062 57.405539 57.405068 57.404553 57.405470 57.401340 57.402886 57.410335 57.407706 57.398106 57.402961 57.396354 57.398649 57.383855 57.374371 105.847268 6.497732327655D+02 PT1171.300S 2017-06-17T05:24:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.465742 0.074405 0.200011 0.476443 0.191467 0.466557 -0.504964 -0.528018 -0.467401 -0.344711 -0.344422 -0.471875 -0.465564 -0.248136 -0.320228 -0.244577 0.241791 0.240574 0.241376 0.233136 0.308112 0.218078 0.217962 0.244346 0.232674 0.231620 0.234088 0.352997 0.00000 -9.91708 -9.91489 -9.90750 -9.90706 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76957 -9.95773 -9.92431 -9.92408 -9.91830 -9.91708 -9.91489 -9.90750 -9.90706 -9.90625 -9.90602 -9.90418 -9.90345 -9.90085 -9.90042 -9.89326 -0.93725 -0.80015 -0.77019 -0.73528 -0.70772 -0.68947 -0.66456 -0.65099 -0.61877 -0.56451 -0.56308 -0.54576 -0.51948 -0.48015 -0.46916 -0.46458 -0.44059 -0.42340 -0.41408 -0.41333 -0.39020 -0.38079 -0.37896 -0.37471 -0.36144 -0.35307 -0.34539 -0.32211 -0.31711 -0.30859 -0.30296 -0.28857 -0.27713 -0.27353 -0.25537 -0.23480 -0.22827 -0.20310 -0.18950 -0.06804 -0.06168 -0.02401 -0.00774 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85946 0.94435 0.91484 1.06123 1.01444 1.36172 0.37903 0.26566 0.54892 1.17434 0.81374 0.74278 0.54605 0.89887 0.90640 0.78723 -0.09464 -0.09507 0.21946 1.17436 0.81376 0.74781 0.50369 0.90243 0.91463 0.77515 -0.14266 -0.12537 0.21917 1.17435 0.81383 0.75456 0.44553 0.92641 0.90988 0.76850 -0.07366 -0.36359 0.21224 1.17438 0.81384 0.75235 0.42154 0.92387 0.88182 0.77603 -0.08727 -0.12213 0.22901 1.17435 0.81382 0.75432 0.45269 0.92048 0.91744 0.76674 -0.22533 -0.20218 0.20944 1.17437 0.81395 0.75051 0.57158 0.93177 0.93014 0.75636 0.14370 0.15418 0.25125 1.17436 0.81396 0.74943 0.57289 0.94596 0.91486 0.76182 0.20593 0.10934 0.25193 1.17437 0.81399 0.75190 0.56578 0.91785 0.93969 0.76081 0.08721 0.19163 0.25370 1.17436 0.81394 0.75153 0.54524 0.93579 0.92430 0.76091 0.08543 0.09322 0.26686 1.17437 0.81400 0.75247 0.56548 0.93815 0.93587 0.74419 0.15129 0.06318 0.23739 1.17437 0.81407 0.73769 0.69042 0.75245 0.89021 0.95353 0.09457 0.15727 0.19521 1.17438 0.81398 0.75178 0.56905 0.91825 0.93833 0.75768 0.10434 0.16822 0.25353 1.17439 0.81410 0.75215 0.54104 0.94184 0.92109 0.75049 0.12200 -0.01263 0.24595 1.17440 0.81409 0.75230 0.53875 0.91822 0.93423 0.75617 0.01851 0.13629 0.24951 1.17440 0.81413 0.75311 0.54193 0.93769 0.91951 0.75365 0.13492 -0.02210 0.24433 0.51654 0.24738 0.51621 0.24701 0.51699 0.24308 0.52384 0.25857 0.51014 0.18687 0.51316 0.27151 0.51316 0.27156 0.51669 0.24289 0.51634 0.25414 0.51667 0.25875 0.51617 0.25317 0.48770 0.15715 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 26 27 28 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.482008 0.100830 0.217037 0.431957 0.236569 0.418224 -0.477806 -0.500498 -0.456901 -0.351593 -0.376386 -0.459772 -0.449517 -0.250414 -0.292461 -0.251566 0.236087 0.236774 0.239928 0.217586 0.302998 0.215331 0.215274 0.240424 0.229520 0.224586 0.230659 0.355143 0.00000 -4.31049475e-01 -5.43625025e-01 -1.35250732e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0956 -1.3818 -0.0003 1.7634 -87.6352 -71.4720 -100.2864 -0.2678 -0.0039 0.0018 -1.1707 14.9925 -13.8219 -0.2678 -0.0039 0.0018 -39.1236 -31.0589 -0.0141 13.7861 15.9298 -0.0086 1.1939 -0.2436 0.0066 -0.0119 -2773.7444 -1317.1027 -117.5231 76.5660 -0.0754 -90.1033 -0.0349 0.0056 0.0113 -680.0752 -584.1969 -329.0489 0.0213 0.0393 -4.0607 0 -653.1512389 3.667E-9 6.685E-5 -0.8703656,11.146593,-10.2762274,-0.1991382,-0.0028774,0.0013735 C01 [X(C15H12O1)] -0.4310495 -0.543625 -0.0001353 @ -0.000177571 0.000061298 0.000000354 -0.000021675 0.000068400 0.000000876 -0.000034648 0.000211523 0.000000813 0.000034071 -0.000177113 -0.000000605 0.000095004 -0.000079813 0.000000773 0.000203437 -0.000158673 -0.000000134 -0.000125407 0.000056544 0.000000344 0.000076662 0.000080657 -0.000000136 0.000004217 0.000060826 0.000000379 -0.000124054 -0.000133450 -0.000001242 0.000020044 0.000076714 -0.000001565 0.000105647 -0.000027423 0.000002057 -0.000085889 -0.000016188 -0.000000099 -0.000011039 -0.000005874 -0.000000178 0.000150356 -0.000038795 0.000000233 -0.000033234 0.000111493 0.000000359 0.000039068 -0.000011012 -0.000000168 -0.000040783 -0.000027506 -0.000000072 -0.000001374 0.000012734 -0.000000289 0.000043062 0.000011276 -0.000001238 -0.000060360 -0.000025192 0.000000540 0.000032488 -0.000070337 -0.000013889 0.000028297 -0.000070259 0.000013327 -0.000003292 0.000009231 0.000000013 0.000021468 0.000023834 0.000000078 -0.000037923 -0.000011800 0.000000001 -0.000018199 -0.000030712 -0.000000114 -0.000078374 0.000099618 -0.000000418 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000089868 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29991.inp" -scrdir="/scratch/" chk=000089868-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 000089868 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000486 0.000104 0.003190 0.001011 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.265672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.1294709260 184 432 184 55 55 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 28 28 28 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834436 0.000000 4.616419 1.480949 0.000000 4.895209 1.454132 2.506251 0.000000 2.446954 1.451695 2.618047 2.468228 0.000000 6.049651 2.531069 1.452947 2.857076 3.905449 0.000000 6.258454 2.523911 2.879431 1.444719 3.811535 2.445046 0.000000 6.732981 2.912258 2.515648 2.459344 4.358321 1.442289 1.375404 0.000000 4.965736 2.513388 3.833996 1.427086 2.843244 4.282187 2.454769 3.728747 0.000000 4.471947 2.589427 1.435797 3.863827 3.170395 2.444146 4.309362 3.783737 5.093809 0.000000 2.629161 2.481789 3.879993 2.809612 1.408402 5.006430 4.253052 5.139087 2.422417 4.573542 0.000000 1.469487 2.629535 3.185125 3.911381 1.526526 4.632864 5.147368 5.434647 4.364355 3.019931 2.484880 0.000000 7.038706 3.848159 2.506478 4.285352 5.119719 1.428922 3.730210 2.467360 5.709288 2.806494 6.325533 5.574582 0.000000 4.034534 2.897318 4.374533 2.451422 2.472919 5.177430 3.744416 4.906591 1.394088 5.386754 1.416817 3.821518 6.590349 0.000000 5.736787 3.873530 2.491496 4.993841 4.572893 2.823879 5.128630 4.265288 6.319394 1.403501 5.973832 4.326738 2.422053 6.736418 0.000000 6.926299 4.385202 2.905357 5.179714 5.405250 2.466502 4.909127 3.762408 6.593931 2.454401 6.745748 5.471077 1.397672 7.270227 1.419451 0.000000 7.075010 3.498136 3.975381 2.184199 4.652321 3.447198 1.096264 2.152780 2.632654 5.405593 4.834033 6.074430 4.618495 4.025242 6.196371 5.880190 0.000000 7.825030 4.008140 3.496405 3.459962 5.454212 2.189463 2.155893 1.096021 4.610129 4.633328 6.203366 6.511417 2.664268 5.871496 4.861194 4.060432 2.500823 0.000000 6.020934 3.492188 4.681236 2.175041 3.939345 4.863983 2.635669 4.009814 1.096298 6.021032 3.426700 5.460565 6.255031 2.170875 7.168217 7.282685 2.337074 4.698019 0.000000 3.628851 2.864494 2.203242 4.291771 2.911244 3.450871 5.016897 4.701336 5.329360 1.086311 4.291164 2.264815 3.890745 5.338616 2.120287 3.409383 6.100357 5.622611 6.348404 0.000000 2.113432 3.455475 4.756593 3.901333 2.144398 5.983206 5.344898 6.208048 3.415257 5.230072 1.091846 2.606238 7.248882 2.181676 6.627900 7.538820 5.907169 7.280307 4.337075 4.744863 0.000000 2.118539 2.938498 3.165194 4.278643 2.170953 4.571542 5.384389 5.505775 4.885444 2.747349 3.218189 1.111580 5.361366 4.473650 3.927016 5.122038 6.357803 6.541899 5.962663 1.936779 3.377391 0.000000 2.118503 2.939053 3.166104 4.279143 2.170977 4.572684 5.385183 5.506852 4.885588 2.748009 3.217783 1.111586 5.362615 4.473403 3.927835 5.123167 6.358533 6.543073 5.962850 1.936591 3.376673 1.806638 0.000000 8.078058 4.703974 3.485489 4.878684 6.055369 2.173646 4.024372 2.651921 6.263001 3.902946 7.179917 6.622002 1.096646 7.286127 3.424493 2.168507 4.722590 2.376450 6.651101 4.987389 8.152413 6.422879 6.424204 0.000000 4.591554 3.992251 5.469589 3.450679 3.456367 6.241021 4.625442 5.869860 2.171558 6.463528 2.180855 4.665293 7.661114 1.095095 7.822692 8.364070 4.714199 6.779577 2.520382 6.360294 2.514264 5.344467 5.344049 8.323190 0.000000 5.966606 4.749482 3.471684 5.972342 5.223288 3.919592 6.200824 5.361079 7.245764 2.161899 6.629494 4.671368 3.417996 7.532121 1.095790 2.183797 7.276284 5.938617 8.144444 2.418523 7.155070 4.180277 4.180818 4.336521 8.599141 0.000000 7.896161 5.480276 4.000442 6.243209 6.481465 3.461455 5.872008 4.639748 7.663797 3.446590 7.832613 6.459977 2.173040 8.363849 2.189929 1.095107 6.789006 4.746535 8.318109 4.303619 8.607017 6.056782 6.057925 2.512268 9.457281 2.523782 0.000000 0.988935 4.606577 5.178568 5.773639 3.305451 6.631230 7.092599 7.451049 5.932604 4.770880 3.617029 2.019583 7.484492 5.023469 5.901682 7.193999 7.957771 8.530242 6.996548 3.792494 3.059683 2.377655 2.377660 8.556571 5.560813 5.949466 8.090953 0.000000 C15H12O 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 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,14,13,9,11,10,8,7,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:28OC3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s4;s3;s5;s1s5;s6;s9s11;s10;s13s15;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8339935 0.4585911 0.2964603 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= 7260 NPrTT= 37500 LenC2= 6759 LenP2D= 23132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.937475472807 -653.002924845266 -0.065449372459 -653.121557107939 -0.118632262673 -653.135750149744 -0.014193041805 -653.149277160912 -0.013527011168 -653.151082076959 -0.001804916046 -653.151091921719 -0.000009844760 -653.151103490677 -0.000011568959 -653.151173888450 -0.000070397773 -653.151173671267 0.000000217183 -653.151174136707 -0.000000465440 -653.151174206197 -0.000000069490 -653.151174220081 -0.000000013884 -653.151174220445 -0.000000000364 -653.151174220474 -0.000000000029 -653.151174220471 0.000000000003 -653.151174220 16 6.497736904463e+02 -3.489251547748e+03 1.201197212156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022773. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 7.97D+02 1.93D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 1.01D+02 1.41D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 9.53D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 3.65D-04 1.61D-03. 64 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 5.52D-08 2.47D-05. 12 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 3.23D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 2.33D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.002 20.560 196.327 -0.013 0.009 66.910 546.053 56.669 421.783 -0.045 0.032 103.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1617S 2017-06-17T05:31:54.000+02:00 -18.76957 -9.95773 -9.92430 -9.92406 -9.91829 -9.91707 -9.91488 -9.90750 -9.90706 -9.90624 -9.90601 -9.90416 -9.90344 -9.90085 -9.90042 -9.89325 -0.93725 -0.80014 -0.77018 -0.73527 -0.70772 -0.68947 -0.66456 -0.65098 -0.61876 -0.56451 -0.56307 -0.54575 -0.51947 -0.48015 -0.46916 -0.46458 -0.44058 -0.42340 -0.41407 -0.41332 -0.39020 -0.38078 -0.37895 -0.37471 -0.36144 -0.35306 -0.34538 -0.32211 -0.31711 -0.30859 -0.30295 -0.28857 -0.27712 -0.27353 -0.25536 -0.23480 -0.22827 -0.20310 -0.18950 -0.06803 -0.06168 -0.02399 -0.00774 0.02715 0.03297 0.08025 0.08974 0.11004 0.11088 0.11509 0.12059 0.12335 0.13090 0.13311 0.14165 0.15399 0.16382 0.17857 0.18890 0.19977 0.20387 0.21296 0.21758 0.22356 0.23324 0.23633 0.25262 0.25972 0.26082 0.27382 0.27435 0.29031 0.30022 0.30843 0.31289 0.33286 0.33355 0.34111 0.34369 0.35087 0.35321 0.36288 0.36982 0.37303 0.37399 0.37705 0.38698 0.39389 0.39412 0.40384 0.41191 0.41345 0.41856 0.42778 0.43151 0.43767 0.44300 0.46845 0.47925 0.48453 0.49586 0.50509 0.51511 0.53181 0.54890 0.55752 0.58575 0.60086 0.61289 0.61635 0.62277 0.63341 0.64835 0.65973 0.66868 0.69833 0.71447 0.74859 0.76406 0.78570 0.81182 0.83925 0.85013 0.87728 0.88756 0.92278 0.94554 0.95292 0.96290 0.98816 0.99075 1.01087 1.02568 1.03002 1.04612 1.09151 1.11987 1.12142 1.13392 1.16576 1.19298 1.21858 1.22644 1.23762 1.26413 1.30232 1.35130 1.41772 1.46718 1.46935 1.49882 1.72020 22.26253 22.46504 22.50738 22.55935 22.58309 22.59515 22.62672 22.64164 22.68929 22.69337 22.71452 22.76371 22.78260 22.79136 22.79825 41.51250 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 26 27 28 O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.482049 0.100784 0.217314 0.431941 0.236398 0.418310 -0.477824 -0.500650 -0.456924 -0.351507 -0.376341 -0.459638 -0.449481 -0.250354 -0.292498 -0.251574 0.236069 0.236786 0.239937 0.217511 0.302969 0.215283 0.215226 0.240407 0.229511 0.224601 0.230645 0.355147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.126902 0.100784 0.217314 0.431941 0.236398 0.418310 -0.241755 -0.263864 -0.216987 -0.133996 -0.073371 -0.029129 -0.209074 -0.020844 -0.067897 -0.020928 0.00000 -3.90134154e-01 -5.73748710e-01 -1.34707397e-04 2.54002498e+02 2.05604485e+01 1.96326629e+02 -1.33624211e-02 8.64633670e-03 6.69102355e+01 -16.5197 -5.5032 -5.2639 -0.0003 0.0002 0.0007 6.4571 90.7007 157.4971 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 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|A|A|A|A|A|A|A|A|A -15.5659 90.6829 157.4965 200.9674 226.8592 229.5299 251.6668 274.5711 279.7398 331.0914 396.0921 404.2163 468.4044 493.2720 504.4855 509.4816 531.5722 566.3999 595.8353 604.7521 672.1882 714.1688 729.3035 746.2389 783.0726 786.7438 805.3538 832.8446 847.3661 875.8786 929.1332 943.1302 944.9212 979.6881 983.5974 987.3881 995.4988 1007.9767 1038.1115 1055.6283 1106.0185 1126.9842 1155.9944 1168.9774 1178.7188 1191.3793 1230.0195 1232.9207 1243.1283 1246.7582 1281.6906 1298.4689 1362.3889 1385.5447 1393.3332 1411.8707 1416.7737 1436.8938 1450.0679 1486.5979 1504.4110 1535.6958 1582.8392 1605.0418 1620.2474 1635.7839 2920.1443 2974.4097 3119.0879 3121.3831 3123.8585 3133.7817 3145.4840 3150.6356 3159.5181 3185.2717 3241.8036 3585.5322 4.6506 4.0501 4.3942 5.1049 3.5424 1.4007 2.4801 4.7026 2.3368 7.0011 6.2043 3.1119 3.2593 4.8930 5.9860 3.0571 6.8383 3.2044 5.6861 3.0813 5.5106 5.7180 3.0105 1.2705 5.0973 1.3029 1.9739 5.0789 1.7895 1.8224 1.3603 5.0223 1.4073 1.3533 7.4395 1.3726 1.3882 5.1717 1.6289 2.3489 2.1436 1.7391 1.2448 1.2519 1.1477 1.1956 1.5635 2.4631 1.0585 1.9052 1.8948 1.9308 2.7319 2.8831 3.5185 2.5072 2.1112 2.3630 2.0576 1.1924 3.0876 4.3631 7.1053 5.6543 6.1184 7.0148 1.0540 1.1059 1.0863 1.0865 1.0871 1.0907 1.0989 1.0959 1.0994 1.0938 1.0889 1.0665 0.0007 0.0196 0.0642 0.1215 0.1074 0.0435 0.0925 0.2089 0.1077 0.4522 0.5735 0.2996 0.4213 0.7014 0.8976 0.4675 1.1385 0.6057 1.1894 0.6639 1.4670 1.7183 0.9434 0.4168 1.8416 0.4751 0.7543 2.0756 0.7570 0.8237 0.6919 2.6321 0.7403 0.7653 4.2406 0.7884 0.8106 3.0959 1.0343 1.5422 1.5450 1.3014 0.9801 1.0079 0.9395 0.9998 1.3937 2.2060 0.9637 1.7448 1.8340 1.9180 2.9876 3.2610 4.0245 2.9447 2.4967 2.8745 2.5491 1.5526 4.1172 6.0625 10.4883 8.5823 9.4635 11.0591 5.2952 5.7647 6.2268 6.2368 6.2501 6.3107 6.4059 6.4092 6.4660 6.5384 6.7423 8.0779 0.2079 0.0231 0.1559 1.7140 0.0011 176.7424 12.1220 6.4229 2.3047 6.7492 0.0714 2.3475 0.6730 1.4682 0.6093 6.2187 4.0740 0.4333 22.2958 0.9208 7.2117 0.2770 17.1304 79.2026 1.0578 2.3705 0.5725 0.4270 67.6281 34.1026 1.1039 22.9241 3.9775 0.0111 1.7361 2.7477 0.5268 77.0393 0.8173 5.8001 16.2343 41.2212 21.8807 0.8093 2.0444 8.0707 6.5202 1.5418 0.0616 6.4379 8.3273 2.6030 10.4058 1.5737 2.2529 2.2832 0.0488 15.6411 19.2805 0.5115 6.1570 0.4552 3.0735 5.1817 1.0057 0.3446 42.3946 34.7704 0.6467 3.7737 5.1934 14.6153 30.5692 39.3954 37.1460 4.6157 12.1220 9.3770 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.30 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 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