Gaussian 09 GINC-KIMIK2026 CBGUSER 000021213 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11849999999993 0 1 AuxInfo=1/0/N:12,11,10,8,9,7,14,13,5,6,4,2,3,1/E:(9,10)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:27ON2N2NNNC3CC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s7;s9s10;s9;s2s3s4;s3s5s6;s8;s8;s10;s11;s12;s12;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27454.inp" -scrdir="/scratch/" chk=000021213.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 000021213 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 7 9 8 13 13 14 13 22 23 14 24 25 14 26 27 8 10 15 16 11 12 11 17 18 19 20 21 1.3443 1.3589 1.4568 1.2953 1.3807 1.3085 1.378 1.0136 1.0144 1.3744 1.014 1.0143 1.3774 1.0141 1.0143 1.5032 1.3529 1.0975 1.0977 1.3754 1.4697 1.4153 1.0804 1.0807 1.0944 1.0943 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 13 13 22 14 14 24 14 14 26 1 1 8 2 2 2 7 7 15 1 1 11 7 7 11 9 9 10 9 9 9 19 19 20 2 2 3 3 3 5 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 13 14 22 23 23 24 25 25 26 27 27 8 10 10 7 15 16 15 16 16 11 12 12 11 17 17 10 18 18 19 20 21 20 21 21 3 4 4 5 6 6 105.3411 117.3378 117.7251 122.4383 120.6639 116.8974 121.5153 121.1065 117.3782 121.9213 121.1346 116.9441 114.9856 112.875 132.1394 111.8557 110.2181 110.5822 108.0396 108.1756 107.8382 110.5705 116.2567 133.1729 105.0925 127.3848 127.5227 106.1209 126.4348 127.4443 111.1754 110.5706 110.5623 108.0433 108.0358 108.3486 114.4972 127.1715 118.3211 120.7299 127.0932 112.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 13 13 13 8 8 14 14 13 13 22 22 23 23 24 24 25 25 26 26 27 27 1 1 1 10 10 10 1 1 8 8 1 1 12 12 1 1 1 11 11 11 7 7 17 17 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 7 7 9 9 8 8 8 13 13 13 13 14 14 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 8 10 11 12 7 15 16 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 2 15 16 2 15 16 11 17 11 17 10 18 10 18 19 20 21 19 20 21 9 18 9 18 179.9976 0.0002 0.0043 179.9934 -177.6824 62.1001 -57.0437 -179.5423 -0.7337 -90.0087 91.0698 -179.8019 0.3821 0.3764 179.1448 -179.4065 -0.6381 -179.997 -0.1555 0.102 179.9435 -0.0564 -179.8856 179.9787 0.1495 89.9983 -148.519 -32.0309 -90.0049 31.4778 147.9658 -0.0044 -179.9839 179.9988 0.0193 -0.0069 179.9925 -179.9936 0.0058 -179.9378 -59.9269 60.0661 0.0482 120.0591 -119.9478 0.0067 -179.9927 179.9862 -0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5462 LenP2D= 18189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00289 0.00751 0.01167 0.01400 0.01586 0.01661 0.01737 0.01831 0.02009 0.02107 0.02128 0.02272 0.02330 0.02342 0.02498 0.02551 0.03207 0.04732 0.06082 0.07381 0.07554 0.07561 0.11528 0.13673 0.14359 0.14700 0.15919 0.15988 0.15998 0.16002 0.16005 0.16032 0.16072 0.16193 0.16944 0.18193 0.21973 0.22180 0.23137 0.24064 0.25022 0.25327 0.25752 0.27075 0.30141 0.31871 0.33222 0.33941 0.34137 0.34284 0.34311 0.34954 0.35373 0.35929 0.36151 0.36605 0.37809 0.42276 0.45251 0.45279 0.45300 0.45423 0.45499 0.45562 0.47896 0.49419 0.50293 0.51589 0.52098 0.54897 0.56196 0.64859 0.70780 1.45542 RFO step: Lambda=-6.47863984D-08. 1 2 3 0.00203563 0.00000189 0.00000000 0.00000130 0.00000030 0.00000030 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 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 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 2.67634 2.67303 2.79306 2.53014 2.63689 2.54346 2.63547 1.91709 1.92105 2.62107 1.91816 1.92035 2.58739 2.02922 1.92397 2.83002 2.61644 2.10594 2.11004 2.61952 2.82423 2.74164 2.05686 2.05683 2.08352 2.08991 2.09023 1.87247 2.07342 2.09504 2.13608 2.04572 2.10128 2.14005 2.04096 2.10197 1.93955 2.14420 2.19910 2.04342 1.90108 2.33862 1.95518 1.94657 1.93864 1.86363 1.89133 1.86428 1.90200 2.03453 2.34665 1.87568 2.19431 2.21314 1.87353 2.19522 2.21444 1.91623 1.94660 1.94758 1.88908 1.88831 1.87395 2.16123 2.16871 1.95324 2.03185 2.16397 2.08737 3.13607 0.00510 -0.00410 3.14131 -3.09329 1.10203 -0.97550 3.13414 -0.01057 -0.01599 3.12838 -3.13392 0.00714 0.00752 -3.13687 3.13340 -0.01099 -3.12101 0.02109 -0.00092 3.14118 -0.00321 3.13783 -3.11885 0.02220 1.28291 -2.86445 -0.86191 -1.87265 0.26318 2.26572 -0.00411 -3.13467 -3.13256 0.02006 0.00161 -3.13944 3.13841 -0.00264 -3.13311 -1.03928 1.05657 0.01354 2.10738 -2.07996 0.00155 -3.14059 3.13196 -0.01018 0.00006 0.00008 0.00000 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00020 0.00003 0.00000 -0.00009 0.00011 0.00006 -0.00002 0.00004 0.00006 -0.00002 0.00000 -0.00013 0.00022 0.00000 -0.00005 -0.00006 -0.00008 -0.00003 -0.00004 -0.00007 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 0.00015 -0.00006 0.00006 -0.00020 0.00015 -0.00002 -0.00008 0.00015 -0.00007 -0.00014 0.00023 0.00023 0.00007 -0.00029 0.00008 -0.00020 0.00004 -0.00008 0.00007 0.00010 -0.00004 0.00005 0.00000 -0.00001 -0.00011 0.00012 0.00005 -0.00010 0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00006 -0.00001 0.00006 -0.00015 0.00004 0.00011 -0.00005 -0.00009 0.00009 0.00004 0.00204 0.00223 0.00221 -0.00056 -0.00048 0.00000 -0.00007 -0.00010 -0.00005 -0.00091 -0.00084 0.00010 0.00017 -0.00254 -0.00258 0.00077 0.00073 0.00013 0.00017 -0.00047 -0.00042 -0.00122 -0.00148 -0.00137 -0.00116 -0.00142 -0.00131 0.00006 -0.00004 0.00000 -0.00010 -0.00005 0.00000 0.00000 0.00005 -0.00037 -0.00038 -0.00035 -0.00043 -0.00045 -0.00041 0.00000 -0.00005 0.00009 0.00004 0.00006 0.00005 -0.00004 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00008 0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00009 -0.00001 0.00006 -0.00005 0.00002 0.00004 -0.00004 -0.00004 -0.00001 0.00006 -0.00005 -0.00002 0.00006 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00009 0.00010 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00011 0.00031 -0.00038 -0.00029 0.00071 0.00067 0.00068 0.00010 -0.00003 0.00004 0.00016 -0.00035 0.00004 -0.00045 -0.00057 0.00008 -0.00004 -0.00055 -0.00092 0.00036 -0.00002 -0.00017 0.00024 -0.00076 -0.00035 -0.00010 -0.00003 -0.00002 -0.00036 -0.00029 -0.00028 -0.00012 -0.00014 0.00012 0.00011 0.00031 0.00014 0.00019 0.00003 -0.00038 -0.00036 -0.00039 -0.00026 -0.00024 -0.00027 -0.00011 0.00005 -0.00010 0.00007 0.00001 0.00024 -0.00001 0.00000 -0.00011 0.00016 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00014 0.00030 0.00001 -0.00001 -0.00009 -0.00007 -0.00004 -0.00007 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 0.00018 -0.00015 0.00005 -0.00014 0.00011 0.00000 -0.00004 0.00011 -0.00011 -0.00015 0.00029 0.00018 0.00005 -0.00023 0.00008 -0.00014 -0.00002 -0.00008 0.00007 0.00010 -0.00005 -0.00004 0.00009 0.00001 -0.00011 0.00010 0.00006 -0.00011 0.00005 0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00016 0.00002 0.00014 0.00006 0.00022 -0.00029 -0.00025 0.00275 0.00291 0.00289 -0.00046 -0.00052 0.00004 0.00010 -0.00046 -0.00001 -0.00136 -0.00141 0.00018 0.00012 -0.00308 -0.00351 0.00113 0.00071 -0.00004 0.00042 -0.00122 -0.00077 -0.00131 -0.00150 -0.00139 -0.00152 -0.00171 -0.00159 -0.00006 -0.00018 0.00013 0.00001 0.00025 0.00014 0.00020 0.00008 -0.00075 -0.00074 -0.00074 -0.00069 -0.00068 -0.00068 -0.00012 0.00000 0.00000 0.00011 2.67635 2.67327 2.79305 2.53014 2.63678 2.54362 2.63549 1.91706 1.92107 2.62110 1.91815 1.92035 2.58725 2.02952 1.92398 2.83000 2.61635 2.10587 2.11001 2.61945 2.82417 2.74161 2.05685 2.05682 2.08351 2.08989 2.09020 1.87240 2.07360 2.09489 2.13614 2.04558 2.10138 2.14006 2.04093 2.10207 1.93944 2.14405 2.19939 2.04359 1.90113 2.33839 1.95525 1.94643 1.93862 1.86354 1.89140 1.86438 1.90194 2.03449 2.34674 1.87569 2.19420 2.21324 1.87359 2.19511 2.21448 1.91627 1.94662 1.94754 1.88905 1.88829 1.87396 2.16118 2.16871 1.95329 2.03169 2.16399 2.08750 3.13613 0.00532 -0.00439 3.14107 -3.09054 1.10494 -0.97261 3.13368 -0.01109 -0.01595 3.12848 -3.13438 0.00712 0.00616 -3.13828 3.13357 -0.01087 -3.12409 0.01759 0.00021 -3.14129 -0.00325 3.13825 -3.12007 0.02143 1.28159 -2.86595 -0.86329 -1.87417 0.26147 2.26413 -0.00418 -3.13485 -3.13243 0.02007 0.00186 -3.13931 3.13860 -0.00256 -3.13387 -1.04002 1.05583 0.01285 2.10670 -2.08064 0.00144 -3.14059 3.13196 -0.01007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.006212 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148825e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 7 9 8 13 13 14 13 22 23 14 24 25 14 26 27 8 10 15 16 11 12 11 17 18 19 20 21 1.4163 1.4145 1.478 1.3389 1.3954 1.3459 1.3946 1.0145 1.0166 1.387 1.015 1.0162 1.3692 1.0738 1.0181 1.4976 1.3846 1.1144 1.1166 1.3862 1.4945 1.4508 1.0884 1.0884 1.1026 1.1059 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 13 13 13 22 14 14 24 14 14 26 1 1 8 2 2 2 7 7 15 1 1 11 7 7 11 9 9 10 9 9 9 19 19 20 2 2 3 3 3 5 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 13 14 22 23 23 24 25 25 26 27 27 8 10 10 7 15 16 15 16 16 11 12 12 11 17 17 10 18 18 19 20 21 20 21 21 3 4 4 5 6 6 107.2848 118.7981 120.0371 122.3885 117.2111 120.3942 122.616 116.9386 120.4338 111.1281 122.8537 125.9994 117.0792 108.9241 133.9929 112.0233 111.5305 111.0758 106.778 108.3652 106.8154 108.9764 116.5702 134.4529 107.4684 125.7245 126.8038 107.3455 125.7766 126.8779 109.7916 111.5319 111.5881 108.2363 108.1922 107.3694 123.8294 124.2581 111.9123 116.4163 123.9862 119.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 13 13 13 8 8 14 14 13 13 22 22 23 23 24 24 25 25 26 26 27 27 1 1 1 10 10 10 1 1 8 8 1 1 12 12 1 1 1 11 11 11 7 7 17 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 7 7 9 9 8 8 8 13 13 13 13 14 14 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 8 10 11 12 7 15 16 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 2 15 16 2 15 16 11 17 11 17 10 18 10 18 19 20 21 19 20 21 9 18 9 179.6836 0.2921 -0.235 179.9841 -177.2326 63.1419 -55.892 179.5731 -0.6057 -0.9161 179.2432 -179.5606 0.4088 0.4309 -179.7292 179.5303 -0.6297 -178.8206 1.2085 -0.0525 -180.0234 -0.184 179.7846 -178.6967 1.2718 73.5053 -164.1209 -49.3836 -107.2948 15.079 129.8163 -0.2355 -179.6036 -179.4825 1.1494 0.092 -179.8769 179.8176 -0.1513 -179.5142 -59.5463 60.5369 0.7759 120.7439 -119.1729 0.0891 -179.9425 179.4484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11849999999993 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0.81966 0.04810 0.14028 0.17997 1.17444 0.81451 0.78248 0.15989 0.83167 0.87969 0.82142 0.07558 0.08709 0.13074 0.51756 0.26611 0.51829 0.28502 0.51510 0.22282 0.51651 0.22808 0.51177 0.25110 0.51166 0.24907 0.51222 0.25398 0.49612 0.16768 0.49290 0.19100 0.49885 0.20602 0.48868 0.17505 0.48982 0.15729 0.49812 0.20353 3.2112 1.8873 -3.7497 5.2853 -59.0370 -69.0164 -79.2742 9.3166 -6.2971 2.1784 10.0722 0.0928 -10.1650 9.3166 -6.2971 2.1784 71.6185 7.6547 1.0056 36.8159 69.9711 18.6115 12.5550 -5.8149 -11.4488 16.5753 -3655.0117 -720.7147 -343.6311 188.6650 53.0605 86.5840 2.0347 15.3580 6.1313 -654.9792 -684.2065 -164.6658 35.0181 -41.4795 20.5672 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 0 182.11849999999993 AuxInfo=1/0/N:12,11,10,8,9,7,14,13,5,6,4,2,3,1/E:(9,10)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:27ON2N2NNNC3CC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s7;s9s10;s9;s2s3s4;s3s5s6;s8;s8;s10;s11;s12;s12;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123720 0.000000 5.368949 2.412454 0.000000 5.062956 2.416581 2.311834 0.000000 6.723511 4.198943 2.323025 4.627571 0.000000 4.555937 2.560088 2.397191 4.192240 2.382101 0.000000 1.416256 2.467251 4.878575 4.322517 6.471262 4.368702 0.000000 2.485867 1.478026 3.744319 2.839569 5.671830 3.948734 1.497580 0.000000 1.414504 4.344609 6.607452 6.396676 7.766689 5.466045 2.279704 3.680443 0.000000 2.279183 3.572418 5.934233 5.416910 7.390687 5.196665 1.384560 2.653322 2.285944 0.000000 2.279813 4.572165 6.917906 6.595553 8.146222 5.820046 2.286446 3.773442 1.386190 1.450815 0.000000 2.474986 5.466316 7.551286 7.501013 8.488621 6.237400 3.674173 4.949975 1.494516 3.771071 2.656462 0.000000 4.347122 1.338890 1.395385 1.394631 3.617565 2.810738 3.710111 2.425648 5.636325 4.816232 5.887209 6.699882 0.000000 5.416268 2.815058 1.345943 3.571078 1.387012 1.369189 5.099090 4.290691 6.503028 6.052236 6.855461 7.324354 2.374632 0.000000 3.374612 2.153013 4.115543 2.870318 6.144813 4.587667 2.109072 1.114415 4.376379 2.794972 4.144121 5.757517 2.786258 4.800308 0.000000 2.682125 2.149015 4.069264 2.775738 6.115366 4.590231 2.131485 1.116587 3.982544 3.371805 4.310633 5.077275 2.732111 4.775895 1.791267 0.000000 3.330258 3.966859 6.198221 5.578712 7.696530 5.618440 2.204897 3.066452 3.338773 1.088443 2.276315 4.802578 5.085867 6.383166 2.802386 3.882988 0.000000 3.330779 5.587881 7.904147 7.617168 9.034159 6.683999 3.339234 4.803801 2.206881 2.277020 1.088427 3.074654 6.903887 7.778243 5.062818 5.362969 2.756068 0.000000 3.399159 6.360244 8.486899 8.454960 9.349528 7.044797 4.415624 5.802204 2.136604 4.190503 2.839058 1.102552 7.637376 8.202848 6.507561 6.010319 5.112810 2.844930 0.000000 2.784995 5.416256 7.269514 7.530372 7.942966 5.755891 4.062323 5.194360 2.160995 4.341313 3.364809 1.105930 6.596329 6.885529 6.110260 5.356459 5.382838 3.833116 1.789374 0.000000 2.792925 5.837943 7.894936 7.636265 8.973188 6.827951 4.067425 5.199635 2.161825 4.338616 3.358425 1.106104 6.982414 7.796000 6.028713 5.087901 5.381070 3.821662 1.789015 1.782390 0.000000 4.854856 2.703326 3.267023 1.014481 5.589849 4.892361 4.037347 2.558506 6.156349 5.082209 6.291719 7.307208 2.118937 4.455933 2.408107 2.295624 5.209293 7.297764 8.236328 7.479655 7.363566 0.000000 6.029672 3.297182 2.412071 1.016575 4.561326 4.651086 5.331782 3.854107 7.378893 6.420212 7.601884 8.441871 2.067610 3.757723 3.841982 3.741084 6.546890 8.622306 9.414956 8.415745 8.557034 1.762430 0.000000 7.118831 4.862466 3.265033 5.576403 1.015045 2.631941 6.964553 6.337310 8.040247 7.800479 8.433137 8.662155 4.474994 2.114671 6.857054 6.841982 8.131205 9.258629 9.463838 8.023562 9.216005 6.513650 5.563063 0.000000 7.411228 4.701715 2.464450 4.606284 1.016207 3.280845 7.094388 6.130854 8.536611 8.065572 8.910809 9.293413 3.858287 2.057566 6.520234 6.477879 8.325136 9.830770 10.191986 8.783956 9.712515 5.613209 4.317355 1.762948 0.000000 3.572986 1.653615 2.511233 3.714852 3.291460 1.073817 3.298139 2.932377 4.538921 4.172137 4.857543 5.442013 2.339654 2.021802 3.627218 3.638442 4.637056 5.771143 6.269243 5.103368 6.011878 4.241732 4.375161 3.676832 4.076106 0.000000 5.021752 3.487226 3.321929 5.209110 2.630156 1.018121 4.986011 4.793220 5.742265 5.679911 6.117352 6.360704 3.828661 2.103266 5.455663 5.461205 6.128161 6.887334 7.085085 5.751873 7.037606 5.904815 5.641799 2.472455 3.634451 1.864097 0.000000 1.2308714 0.3132688 0.2733076 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= 161 161 161 161 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5508 LenP2D= 18260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.69D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -660.405414135091 -660.428469715943 -0.023055580852 -660.659194844117 -0.230725128174 -660.689340842823 -0.030145998707 -660.736795140785 -0.047454297961 -660.738875331218 -0.002080190434 -660.739280778553 -0.000405447335 -660.739306858697 -0.000026080144 -660.739315193187 -0.000008334491 -660.739383397317 -0.000068204130 -660.739383450493 -0.000000053175 -660.739383541861 -0.000000091369 -660.739383577106 -0.000000035245 -660.739383586292 -0.000000009187 -660.739383586598 -0.000000000305 -660.739383586645 -0.000000000048 -660.739383586650 -0.000000000004 -660.739383587 17 6.587484007362e+02 -3.266736337528e+03 1.085596872594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26339223e+00 7.42523138e-01 -1.47524856e+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 26 27 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005680796 0.021298521 -0.021519348 -0.024959833 0.008863450 0.004293647 0.037194488 0.000242809 0.002612269 0.010089178 -0.011356024 -0.017782456 0.016723666 0.008103959 0.012536366 -0.005646617 0.007841356 -0.018963769 0.067132273 -0.046219083 -0.010599130 -0.010562285 -0.001578665 0.006410738 -0.039997921 0.022237568 0.010348421 -0.004520690 -0.018430501 0.016173993 -0.019648931 0.008683266 0.006612977 -0.006016274 0.006359246 -0.001253659 -0.011208106 0.004608838 0.013915142 0.004241683 -0.001923834 0.006696337 -0.002426337 -0.011651475 -0.001080833 -0.002284112 0.000402723 -0.013034113 0.002373282 -0.003348621 0.001768051 -0.004301186 0.001252422 0.002042993 -0.004022757 0.000111128 0.002686175 0.002940307 0.007911653 -0.000812434 -0.002055709 0.002216760 -0.008165865 -0.004309520 -0.001192260 0.001058975 0.003286236 -0.000262064 0.002525922 0.000031688 0.001329856 0.000463719 -0.003778132 -0.004400504 0.000247887 -0.003339482 -0.002839162 0.003348222 -0.000615707 0.001738636 -0.000530227 0.067132273 0.014022635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.788737618117 -660.788761300898 -0.000023682781 -660.788761349884 -0.000000048986 -660.788761382402 -0.000000032518 -660.788761416402 -0.000000034000 -660.788761418517 -0.000000002115 -660.788761418599 -0.000000000083 -660.788761418609 -0.000000000010 -660.788761419 8 6.577345827632e+02 -3.257091248284e+03 1.081439682144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -18.805196 -14.006148 -13.993732 -13.982840 -13.951288 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85927 0.95786 0.89632 1.09672 1.11567 1.20533 0.28942 0.31039 0.39103 1.15960 0.83059 0.85378 0.76046 0.88005 1.06035 1.02506 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0.27248 0.50824 0.28025 0.51263 0.23383 0.51269 0.23656 0.50805 0.25914 0.50636 0.25415 0.50647 0.25433 0.49684 0.17342 0.48854 0.18583 0.49527 0.20169 0.48750 0.17959 0.43260 0.12701 0.49691 0.22165 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 O N N N N N C C C C C C C C H H H H H H H H H H H H H -0.254414 -0.273687 -0.218407 -0.658095 -0.631731 -0.645150 0.347683 -0.561526 0.330532 -0.405664 -0.388808 -0.788777 0.244451 0.245424 0.217730 0.211516 0.253538 0.250751 0.232802 0.239490 0.239202 0.329734 0.325624 0.303037 0.332907 0.440393 0.281448 0.00000 3.02548981e-01 4.33883968e-01 2.33154327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7690 1.1028 0.5926 1.4693 -66.3538 -64.3870 -83.3670 4.4883 0.4801 6.3530 5.0154 6.9823 -11.9977 4.4883 0.4801 6.3530 39.2208 -9.4212 36.0120 31.2979 60.1437 22.3215 -13.7920 -12.6431 8.7212 26.8614 -3364.7026 -778.5609 -353.7479 191.3265 21.3791 111.7441 26.6030 26.9145 -43.4272 -653.3673 -716.3938 -183.1684 38.7695 20.3400 22.1291 0 -660.7887614 9.653E-9 3.116E-5 3.7288571,5.1911484,-8.9200055,3.3369264,0.3569348,4.723336 C01 [X(C8H13N5O1)] 0.302549 0.433884 0.2331543 @ 0.000043433 0.000010745 -0.000090577 0.000023899 -0.000026643 0.000016688 0.000004004 -0.000081343 -0.000027253 -0.000022177 -0.000019515 -0.000005771 0.000021346 -0.000020443 0.000015109 0.000041940 0.000006610 -0.000015742 -0.000014680 -0.000054261 0.000074068 -0.000015019 -0.000005802 -0.000009380 -0.000105353 0.000032256 0.000076316 0.000027391 0.000014108 -0.000032007 0.000026231 -0.000002117 -0.000022413 0.000015591 -0.000001226 -0.000000336 0.000026932 0.000055379 -0.000015133 -0.000072271 0.000093859 0.000037962 0.000004777 0.000020574 0.000000605 0.000001853 0.000009270 0.000010958 0.000005109 -0.000005119 -0.000009516 -0.000000291 0.000001797 -0.000004137 0.000000190 0.000002865 -0.000004673 -0.000005151 -0.000001787 0.000009933 0.000004267 0.000002009 0.000010575 0.000004988 0.000005591 -0.000002806 0.000009722 0.000003466 -0.000003700 -0.000002675 0.000003516 -0.000007911 -0.000001647 0.000001566 -0.000005357 -0.000042920 -0.000042787 -0.000002435 0.000020511 -0.000002569 0.000006934 182.11849999999993 AuxInfo=1/0/N:12,11,10,8,9,7,14,13,5,6,4,2,3,1/E:(9,10)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:27ON2N2NNNC3CC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s7;s9s10;s9;s2s3s4;s3s5s6;s8;s8;s10;s11;s12;s12;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000021213 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11849999999993 0 1 AuxInfo=1/0/N:12,11,10,8,9,7,14,13,5,6,4,2,3,1/E:(9,10)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:27ON2N2NNNC3CC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s7;s9s10;s9;s2s3s4;s3s5s6;s8;s8;s10;s11;s12;s12;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28405.inp" -scrdir="/scratch/" chk=000021213-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 000021213 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 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 (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| 0.000140 0.000046 0.084814 0.033294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.474908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.1282316756 166 388 166 52 52 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 27 27 27 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 0 182.11849999999993 AuxInfo=1/0/N:12,11,10,8,9,7,14,13,5,6,4,2,3,1/E:(9,10)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:27ON2N2NNNC3CC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s7;s9s10;s9;s2s3s4;s3s5s6;s8;s8;s10;s11;s12;s12;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123719 0.000000 5.368949 2.412454 0.000000 5.062956 2.416580 2.311834 0.000000 6.723511 4.198943 2.323025 4.627572 0.000000 4.555937 2.560088 2.397190 4.192241 2.382101 0.000000 1.416256 2.467251 4.878575 4.322516 6.471262 4.368702 0.000000 2.485867 1.478026 3.744319 2.839568 5.671830 3.948734 1.497579 0.000000 1.414504 4.344608 6.607452 6.396676 7.766689 5.466045 2.279704 3.680443 0.000000 2.279183 3.572418 5.934232 5.416910 7.390687 5.196665 1.384560 2.653322 2.285944 0.000000 2.279813 4.572165 6.917907 6.595553 8.146223 5.820046 2.286447 3.773442 1.386189 1.450816 0.000000 2.474986 5.466316 7.551287 7.501013 8.488622 6.237400 3.674173 4.949975 1.494516 3.771071 2.656461 0.000000 4.347122 1.338890 1.395385 1.394631 3.617565 2.810739 3.710111 2.425648 5.636325 4.816232 5.887209 6.699882 0.000000 5.416268 2.815057 1.345943 3.571078 1.387013 1.369188 5.099089 4.290690 6.503028 6.052235 6.855461 7.324354 2.374632 0.000000 3.374612 2.153013 4.115543 2.870318 6.144813 4.587667 2.109072 1.114416 4.376380 2.794972 4.144122 5.757518 2.786258 4.800308 0.000000 2.682126 2.149015 4.069264 2.775737 6.115367 4.590232 2.131485 1.116587 3.982544 3.371805 4.310634 5.077275 2.732111 4.775895 1.791268 0.000000 3.330258 3.966859 6.198221 5.578712 7.696530 5.618440 2.204897 3.066453 3.338773 1.088443 2.276316 4.802577 5.085867 6.383165 2.802386 3.882988 0.000000 3.330779 5.587880 7.904147 7.617168 9.034159 6.683999 3.339234 4.803801 2.206880 2.277020 1.088426 3.074653 6.903887 7.778242 5.062818 5.362970 2.756068 0.000000 3.399160 6.360244 8.486899 8.454960 9.349528 7.044797 4.415625 5.802205 2.136605 4.190504 2.839058 1.102552 7.637377 8.202848 6.507563 6.010320 5.112811 2.844930 0.000000 2.784995 5.416256 7.269514 7.530371 7.942966 5.755891 4.062323 5.194359 2.160995 4.341313 3.364809 1.105931 6.596329 6.885528 6.110260 5.356460 5.382838 3.833116 1.789374 0.000000 2.792925 5.837943 7.894936 7.636265 8.973188 6.827951 4.067425 5.199635 2.161825 4.338616 3.358424 1.106104 6.982414 7.795999 6.028713 5.087901 5.381070 3.821661 1.789015 1.782390 0.000000 4.854856 2.703326 3.267024 1.014481 5.589849 4.892362 4.037347 2.558506 6.156348 5.082209 6.291719 7.307208 2.118938 4.455933 2.408107 2.295623 5.209294 7.297764 8.236329 7.479654 7.363566 0.000000 6.029671 3.297181 2.412071 1.016575 4.561325 4.651086 5.331781 3.854106 7.378892 6.420212 7.601884 8.441870 2.067609 3.757723 3.841981 3.741083 6.546889 8.622305 9.414956 8.415744 8.557033 1.762430 0.000000 7.118831 4.862466 3.265033 5.576403 1.015044 2.631940 6.964553 6.337309 8.040247 7.800478 8.433137 8.662155 4.474994 2.114671 6.857054 6.841982 8.131205 9.258629 9.463839 8.023562 9.216005 6.513650 5.563062 0.000000 7.411228 4.701715 2.464450 4.606284 1.016206 3.280845 7.094388 6.130854 8.536611 8.065572 8.910809 9.293413 3.858288 2.057567 6.520234 6.477879 8.325136 9.830769 10.191986 8.783956 9.712515 5.613210 4.317355 1.762947 0.000000 3.572986 1.653616 2.511233 3.714852 3.291460 1.073817 3.298139 2.932377 4.538921 4.172137 4.857543 5.442013 2.339655 2.021802 3.627219 3.638443 4.637056 5.771143 6.269244 5.103368 6.011878 4.241733 4.375161 3.676832 4.076105 0.000000 5.021752 3.487226 3.321929 5.209110 2.630156 1.018121 4.986011 4.793220 5.742264 5.679911 6.117351 6.360704 3.828662 2.103266 5.455663 5.461205 6.128161 6.887333 7.085085 5.751873 7.037606 5.904816 5.641798 2.472455 3.634451 1.864096 0.000000 C8H13N5O 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 0 182.11849999999993 AuxInfo=1/0/N:12,11,10,8,9,7,14,13,5,6,4,2,3,1/E:(9,10)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:27ON2N2NNNC3CC3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s7;s9s10;s9;s2s3s4;s3s5s6;s8;s8;s10;s11;s12;s12;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2308715 0.3132688 0.2733076 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= 6105 NPrTT= 31209 LenC2= 5508 LenP2D= 18260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.69D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -660.500853248091 -660.551844456293 -0.050991208202 -660.743843726869 -0.191999270576 -660.758427969092 -0.014584242223 -660.786477814824 -0.028049845732 -660.788464702686 -0.001986887862 -660.788721603617 -0.000256900931 -660.788733932319 -0.000012328702 -660.788739289846 -0.000005357527 -660.788723886370 0.000015403476 -660.788723947886 -0.000000061516 -660.788724129603 -0.000000181717 -660.788724189776 -0.000000060173 -660.788724201375 -0.000000011598 -660.788724201821 -0.000000000447 -660.788724201868 -0.000000000047 -660.788724201881 -0.000000000013 -660.788724202 17 6.577348212778e+02 -3.257091849049e+03 1.081440071893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.41D+02 7.69D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 6.90D+01 1.38D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 1.96D-01 3.93D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 9.38D-05 9.15D-04. 55 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 7.34D-09 9.63D-06. 4 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 7.82D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 2.57D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.783 -2.366 133.539 7.645 -0.367 90.809 263.467 -14.336 235.742 27.658 -0.595 167.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.300S 2017-04-26T12:56:46.000+02:00 -18.80519 -14.00614 -13.99371 -13.98284 -13.95127 -13.95121 -9.99823 -9.97498 -9.94555 -9.93965 -9.92461 -9.89654 -9.89111 -9.89090 -0.99366 -0.89634 -0.85423 -0.78871 -0.77153 -0.76168 -0.71334 -0.70220 -0.64876 -0.59293 -0.56423 -0.52391 -0.51991 -0.49466 -0.47908 -0.47217 -0.46458 -0.43720 -0.42393 -0.40509 -0.39692 -0.38987 -0.38335 -0.37561 -0.35898 -0.34774 -0.34055 -0.33708 -0.32809 -0.30145 -0.29607 -0.23169 -0.21212 -0.20394 -0.19731 -0.18793 -0.18009 -0.16527 -0.01625 -0.00582 0.03952 0.05707 0.06990 0.07561 0.09240 0.09878 0.10375 0.11384 0.12504 0.13474 0.14023 0.14395 0.14966 0.15957 0.17048 0.17870 0.18224 0.18808 0.19390 0.21202 0.21698 0.22388 0.24679 0.25459 0.26091 0.26559 0.27529 0.28210 0.29854 0.31614 0.32016 0.33474 0.33661 0.34613 0.35188 0.36080 0.37929 0.38899 0.39595 0.40089 0.41059 0.42138 0.42385 0.43329 0.43805 0.45096 0.46019 0.46227 0.48301 0.48981 0.50466 0.50618 0.52067 0.52983 0.54626 0.56119 0.59308 0.62944 0.64654 0.67224 0.68417 0.69884 0.70802 0.73929 0.75161 0.77109 0.77630 0.79873 0.82012 0.84472 0.85759 0.86831 0.89620 0.90409 0.92614 0.93780 0.96893 0.97115 0.98936 1.01488 1.06391 1.07884 1.08422 1.09962 1.15124 1.17664 1.18457 1.19577 1.23656 1.26981 1.30853 1.36400 1.37339 1.40297 1.45036 1.45346 1.53514 1.71679 22.37236 22.41224 22.45012 22.46348 22.58576 22.63876 22.66770 22.74675 31.44402 31.48554 31.50960 31.56790 31.58393 41.52299 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 O N N N N N C C C C C C C C H H H H H H H H H H H H H -0.254422 -0.273806 -0.218544 -0.658089 -0.631725 -0.645345 0.347590 -0.561400 0.330607 -0.405698 -0.388822 -0.788803 0.244626 0.245708 0.217705 0.211507 0.253558 0.250754 0.232800 0.239485 0.239198 0.329713 0.325602 0.303029 0.332900 0.440408 0.281464 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 N N N N N C C C C C C C C -0.254422 -0.273806 -0.218544 -0.002775 0.004204 0.076527 0.347590 -0.132187 0.330607 -0.152140 -0.138068 -0.077319 0.244626 0.245708 0.00000 -2.77231506e-01 -4.81239386e-01 1.60571344e-01 1.68782794e+02 -2.36644766e+00 1.33538942e+02 7.64466872e+00 -3.67049022e-01 9.08088198e+01 -9.9397 -5.3612 -3.0790 0.0002 0.0004 0.0006 18.8646 26.5892 50.9304 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 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 17.4921 26.4834 50.9102 97.8850 116.3715 121.5879 148.9454 200.5887 216.5921 246.6448 255.8982 272.2926 321.7270 335.1024 371.9945 399.8207 442.7517 458.5511 506.2260 513.6961 521.8659 605.4608 612.5382 647.5961 676.9609 682.0871 712.2506 753.1649 798.7946 849.0292 861.1397 881.8032 933.0037 959.9982 962.4355 990.3823 1004.1430 1007.6065 1026.4584 1046.8450 1078.7247 1108.1615 1161.6390 1169.7018 1204.6419 1219.0926 1251.0415 1334.2134 1344.5619 1395.7242 1402.8608 1421.6417 1448.0014 1455.4954 1472.9101 1508.0815 1553.2689 1576.6944 1599.2437 1603.2491 1611.2320 1654.8465 2727.8853 2882.5122 2932.9776 2979.7468 3055.0850 3099.5227 3214.0253 3233.0146 3563.1575 3564.5347 3593.7893 3719.5165 3720.9486 3.9261 4.2207 4.4527 4.2926 1.1148 3.3691 5.0926 1.7563 2.7823 2.2213 3.6967 1.8804 3.9389 1.3550 2.5853 3.0413 1.2047 4.7298 2.7284 1.1066 1.1485 4.5634 3.5603 4.6488 4.5078 8.5633 8.7554 4.3635 1.2368 1.6734 2.5997 3.2077 4.4262 3.6642 2.7960 1.8305 1.0817 1.8075 1.2591 1.4568 1.7234 3.4258 1.7006 1.8002 3.1109 1.8157 1.8658 1.4242 2.5795 3.5165 1.2491 1.8575 1.1225 1.0440 1.0919 3.3167 3.4723 7.3550 1.2984 1.5691 6.2160 2.2286 1.0819 1.0584 1.0979 1.0375 1.0982 1.0976 1.0938 1.1040 1.0442 1.0450 1.0819 1.1045 1.1052 0.0007 0.0017 0.0068 0.0242 0.0089 0.0293 0.0666 0.0416 0.0769 0.0796 0.1426 0.0821 0.2402 0.0896 0.2108 0.2864 0.1391 0.5860 0.4119 0.1721 0.1843 0.9856 0.7871 1.1487 1.2172 2.3473 2.6169 1.4584 0.4650 0.7107 1.1358 1.4696 2.2701 1.9896 1.5259 1.0579 0.6426 1.0812 0.7816 0.9406 1.1816 2.4787 1.3521 1.4512 2.6598 1.5899 1.7205 1.4938 2.7475 4.0361 1.4483 2.2119 1.3867 1.3031 1.3957 4.4443 4.9358 10.7728 1.9565 2.3763 9.5077 3.5958 4.7433 5.1815 5.5643 5.4274 6.0395 6.2126 6.6573 6.7989 7.8112 7.8228 8.2323 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