Gaussian 09 GINC-KIMIK2067 CBGUSER 000295615 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14770.inp" -scrdir="/scratch/" chk=000295615.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295615 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 0 0 0 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 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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 15 16 16 16 17 17 17 10 17 14 30 15 14 11 15 23 7 8 9 11 18 12 19 13 20 12 13 14 21 22 16 24 25 26 27 28 29 1.3766 1.4481 1.376 0.9974 1.2128 1.2036 1.4257 1.4188 1.02 1.4673 1.4117 1.4018 1.3475 1.0941 1.3874 1.0903 1.3978 1.0946 1.4125 1.3995 1.5044 1.0877 1.0845 1.4989 1.105 1.0985 1.0991 1.0936 1.0938 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 11 11 15 7 7 8 6 6 11 6 6 12 6 6 13 1 1 12 5 5 7 8 8 10 9 9 10 2 2 4 3 3 5 15 15 15 24 24 25 1 1 1 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 30 15 23 23 8 9 9 11 18 18 12 19 19 13 20 20 12 13 13 7 14 14 10 21 21 10 22 22 4 11 11 5 16 16 24 25 26 25 26 26 27 28 29 28 29 29 117.8886 111.9792 124.244 115.8453 119.8776 119.1052 121.2206 119.6515 124.8586 114.2318 120.9085 120.5501 119.703 119.744 120.8055 119.6729 119.5215 112.5369 125.6894 121.7731 121.3367 116.3133 122.2953 118.7165 121.8571 119.426 118.5019 119.815 121.683 121.2539 109.7305 128.8647 120.9524 125.1216 113.9258 109.6587 112.7568 112.5966 106.7289 106.6195 108.1357 110.3372 110.3378 101.7455 112.0016 111.0103 110.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 30 30 15 15 23 23 11 11 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 6 6 20 20 1 1 13 13 1 1 12 12 5 5 7 7 3 3 3 5 5 5 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 10 10 17 17 17 14 14 11 11 11 11 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 12 13 27 28 29 4 11 7 14 7 14 3 16 3 16 11 18 11 18 12 19 12 19 13 20 13 20 5 14 5 14 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 2 4 2 4 24 25 26 24 25 26 178.7951 -1.4833 62.7303 -61.5671 -179.3901 9.1603 -174.9281 172.0717 -10.5577 -5.8235 171.547 0.6557 -179.4916 178.471 -1.6762 -127.6868 51.939 54.053 -126.3212 -178.6804 1.9463 -0.3924 -179.7657 178.3774 -1.656 0.1265 -179.9069 -179.5587 3.2297 0.839 -176.3725 0.3483 -179.4397 179.7213 -0.0666 0.1705 -179.9276 -179.7962 0.1057 179.6901 -0.5167 -0.044 179.7492 -179.912 0.188 -0.2143 179.8856 97.6821 -86.8075 -84.9748 90.5357 0.095 -118.6763 118.627 -179.7506 61.4781 -61.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7165 LenP2D= 23554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.75D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00145 0.00656 0.00803 0.01051 0.01391 0.01711 0.01789 0.01839 0.01939 0.02003 0.02044 0.02054 0.02093 0.02105 0.02129 0.02157 0.02207 0.02457 0.03005 0.03336 0.04697 0.06051 0.06970 0.07546 0.09953 0.10619 0.14570 0.14879 0.15729 0.15921 0.15985 0.16000 0.16005 0.16006 0.16016 0.16063 0.16162 0.16279 0.16509 0.20978 0.21977 0.22521 0.22901 0.23062 0.23816 0.24231 0.24588 0.25048 0.25096 0.25938 0.29593 0.32023 0.33021 0.33069 0.33818 0.33903 0.33954 0.34139 0.34319 0.34381 0.34400 0.34767 0.34903 0.35060 0.35693 0.37137 0.38892 0.40279 0.41264 0.41910 0.44324 0.44362 0.44899 0.45436 0.48003 0.48323 0.49390 0.51664 0.53267 0.55790 0.81850 0.97198 1.15659 RFO step: Lambda=-6.30136898D-08. 1 2 0.00109344 0.00000063 0.00000029 0.00000020 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.64109 2.77345 2.65153 1.87922 2.38853 2.37493 2.71165 2.64109 1.93042 2.76810 2.71065 2.69678 2.61164 2.08338 2.64508 2.07366 2.66047 2.06447 2.68246 2.68122 2.81257 2.06712 2.06761 2.88033 2.08126 2.08879 2.08708 2.09143 2.09144 2.07778 2.05557 1.88433 2.14678 2.06532 2.07107 2.02691 2.20898 2.04700 2.36550 1.95629 1.95978 2.12960 2.07934 2.07419 2.11475 2.08005 2.08797 2.01425 2.17822 2.09065 2.05478 2.01248 2.21357 2.08622 2.12349 2.07347 2.09776 2.07475 2.11057 2.11076 1.94736 2.22413 2.12583 2.14909 2.00799 1.90261 1.90363 1.97939 1.87880 1.90657 1.89027 1.94077 1.94037 1.83339 1.91498 1.91672 1.91614 3.13717 0.00814 1.05871 -1.08057 3.13111 0.14014 -3.04473 -2.38437 0.82582 0.76361 -2.30939 0.06552 -3.05183 -3.08248 0.08336 2.87498 -0.19869 -0.29328 2.91623 -3.13710 -0.00709 0.02860 -3.12458 -3.13967 -0.02891 -0.02502 3.08574 -3.01113 0.05297 0.06245 3.12655 -0.01167 3.13403 3.14148 0.00399 0.00495 3.13072 -3.10567 0.02009 -3.13929 -0.00168 -0.00958 3.12802 3.14144 0.01600 0.01292 -3.11252 0.52480 -2.66354 -2.54093 0.55392 0.66407 -1.38290 2.79222 -2.50213 1.73409 -0.37397 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00008 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 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 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00008 0.00000 0.00000 0.00006 0.00005 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00004 0.00007 0.00013 -0.00001 -0.00012 0.00007 -0.00010 0.00003 -0.00006 0.00006 0.00000 -0.00003 -0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00001 0.00005 0.00009 -0.00017 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00013 0.00012 0.00005 -0.00007 0.00002 -0.00014 0.00009 0.00007 0.00001 -0.00014 0.00012 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00016 0.00026 0.00005 0.00005 0.00004 -0.00045 -0.00054 -0.00022 0.00020 0.00082 0.00124 0.00042 0.00039 -0.00062 -0.00066 0.00000 -0.00007 -0.00023 -0.00031 -0.00028 -0.00038 -0.00006 -0.00016 0.00041 0.00042 0.00018 0.00018 -0.00051 -0.00098 -0.00044 -0.00090 -0.00011 -0.00010 -0.00001 0.00000 -0.00012 -0.00004 -0.00012 -0.00005 0.00026 0.00026 0.00017 0.00017 -0.00016 -0.00024 -0.00006 -0.00014 0.00009 0.00000 0.00055 0.00045 -0.00016 -0.00014 -0.00041 -0.00013 -0.00010 -0.00037 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00014 0.00009 0.00003 -0.00012 -0.00001 0.00002 -0.00001 0.00006 0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00007 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00015 0.00010 0.00007 -0.00006 -0.00002 0.00012 -0.00027 0.00002 0.00006 0.00010 -0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00007 -0.00008 0.00006 0.00008 0.00009 0.00014 0.00020 -0.00019 -0.00031 0.00037 0.00025 0.00016 0.00024 -0.00040 -0.00032 -0.00022 -0.00035 -0.00036 -0.00049 -0.00022 -0.00008 -0.00009 0.00005 0.00012 0.00024 -0.00002 0.00010 -0.00014 -0.00001 -0.00001 0.00012 0.00005 0.00005 -0.00009 -0.00009 0.00016 0.00009 0.00004 -0.00003 -0.00004 -0.00004 0.00009 0.00010 -0.00005 0.00003 -0.00020 -0.00013 0.00041 0.00047 0.00028 0.00034 -0.00028 -0.00026 -0.00005 -0.00036 -0.00034 -0.00013 -0.00005 -0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00005 -0.00003 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00021 0.00002 -0.00024 0.00006 -0.00008 0.00002 0.00001 0.00008 -0.00007 -0.00003 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00016 -0.00024 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00006 -0.00028 0.00022 0.00012 -0.00013 0.00000 -0.00002 -0.00017 0.00008 0.00006 -0.00005 0.00010 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00023 0.00018 0.00011 0.00013 0.00014 -0.00032 -0.00034 -0.00041 -0.00010 0.00119 0.00150 0.00058 0.00063 -0.00102 -0.00097 -0.00022 -0.00042 -0.00059 -0.00079 -0.00050 -0.00045 -0.00016 -0.00011 0.00054 0.00067 0.00016 0.00029 -0.00066 -0.00099 -0.00045 -0.00078 -0.00005 -0.00006 -0.00009 -0.00010 0.00005 0.00005 -0.00008 -0.00008 0.00022 0.00022 0.00026 0.00027 -0.00021 -0.00021 -0.00026 -0.00026 0.00050 0.00047 0.00082 0.00080 -0.00044 -0.00040 -0.00046 -0.00048 -0.00045 -0.00050 2.64103 2.77345 2.65159 1.87922 2.38853 2.37488 2.71160 2.64107 1.93045 2.76805 2.71065 2.69680 2.61163 2.08339 2.64504 2.07365 2.66044 2.06446 2.68248 2.68120 2.81262 2.06713 2.06761 2.88038 2.08128 2.08877 2.08707 2.09143 2.09143 2.07778 2.05556 1.88426 2.14699 2.06533 2.07084 2.02697 2.20889 2.04702 2.36551 1.95637 1.95970 2.12958 2.07931 2.07424 2.11476 2.08005 2.08798 2.01423 2.17822 2.09066 2.05484 2.01264 2.21333 2.08623 2.12353 2.07342 2.09775 2.07477 2.11056 2.11082 1.94708 2.22435 2.12595 2.14897 2.00799 1.90259 1.90346 1.97947 1.87886 1.90652 1.89037 1.94076 1.94035 1.83338 1.91498 1.91675 1.91615 3.13740 0.00832 1.05883 -1.08044 3.13125 0.13982 -3.04506 -2.38478 0.82572 0.76480 -2.30789 0.06610 -3.05120 -3.08350 0.08238 2.87477 -0.19911 -0.29388 2.91543 -3.13759 -0.00755 0.02845 -3.12469 -3.13913 -0.02824 -0.02487 3.08603 -3.01179 0.05199 0.06200 3.12577 -0.01172 3.13397 3.14139 0.00389 0.00500 3.13077 -3.10576 0.02001 -3.13908 -0.00147 -0.00932 3.12829 3.14123 0.01579 0.01266 -3.11278 0.52529 -2.66307 -2.54011 0.55472 0.66363 -1.38330 2.79177 -2.50261 1.73364 -0.37447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.003812 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191858e-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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 15 16 16 16 17 17 17 10 17 14 30 15 14 11 15 23 7 8 9 11 18 12 19 13 20 12 13 14 21 22 16 24 25 26 27 28 29 1.3976 1.4676 1.4031 0.9944 1.264 1.2568 1.4349 1.3976 1.0215 1.4648 1.4344 1.4271 1.382 1.1025 1.3997 1.0973 1.4079 1.0925 1.4195 1.4188 1.4883 1.0939 1.0941 1.5242 1.1014 1.1053 1.1044 1.1067 1.1067 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 10 14 11 11 15 7 7 8 6 6 11 6 6 12 6 6 13 1 1 12 5 5 7 8 8 10 9 9 10 2 2 4 3 3 5 15 15 15 24 24 25 1 1 1 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 30 15 23 23 8 9 9 11 18 18 12 19 19 13 20 20 12 13 13 7 14 14 10 21 21 10 22 22 4 11 11 5 16 16 24 25 26 25 26 26 27 28 29 28 29 29 117.7754 107.9643 123.0012 118.3341 118.6638 116.1336 126.5651 117.2847 135.5332 112.0872 112.2869 122.0173 119.1372 118.8422 121.1665 119.1783 119.6318 115.4078 124.8031 119.7852 117.7303 115.3065 126.8284 119.5314 121.667 118.8013 120.193 118.8742 120.9265 120.9377 111.5753 127.4332 121.8011 123.1338 115.0495 109.0116 109.0702 113.4106 107.6474 109.2382 108.3045 111.1979 111.1752 105.0455 109.7202 109.8199 109.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 10 10 10 30 30 15 15 23 23 11 11 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 6 6 20 20 1 1 13 13 1 1 12 12 5 5 7 7 3 3 3 5 5 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 10 10 17 17 17 14 14 11 11 11 11 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 12 13 27 28 29 4 11 7 14 7 14 3 16 3 16 11 18 11 18 12 19 12 19 13 20 13 20 5 14 5 14 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 2 4 2 4 24 25 26 24 25 179.7467 0.4664 60.6598 -61.9122 179.3995 8.0293 -174.4499 -136.6141 47.3161 43.7516 -132.3181 3.7539 -174.8572 -176.6131 4.7759 164.7245 -11.3841 -16.8039 167.0875 -179.7425 -0.4064 1.6388 -179.0251 -179.8898 -1.6562 -1.4337 176.7999 -172.5249 3.0352 3.5782 179.1382 -0.6685 179.5665 179.9935 0.2286 0.2837 179.3771 -177.942 1.1513 -179.8682 -0.0965 -0.5492 179.2225 179.9912 0.9167 0.7403 -178.3342 30.0686 -152.6095 -145.5844 31.7375 38.0483 -79.2343 159.9827 -143.3613 99.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428434 0.000000 8.943047 2.932473 0.000000 6.569309 2.249513 2.993761 0.000000 7.905039 3.243133 2.292077 3.277081 0.000000 4.154083 3.411941 5.230452 3.615294 3.799390 0.000000 5.619417 3.153864 4.185653 3.327716 2.417969 1.467284 0.000000 3.603646 4.707155 6.360670 4.442287 4.796743 1.411651 2.482075 0.000000 3.706867 3.015881 5.485863 3.829832 4.502061 1.401819 2.500062 2.432253 0.000000 1.376600 5.210054 7.639290 5.402703 6.535728 2.783697 4.250595 2.408982 2.404093 0.000000 6.520579 2.356756 2.848160 2.446252 1.425653 2.495789 1.347540 3.600273 3.144724 5.157939 0.000000 2.319647 5.476091 7.482905 5.274630 6.096256 2.430753 3.761085 1.387381 2.810468 1.412513 4.814424 0.000000 2.470152 4.109308 6.759035 4.776602 5.875971 2.434343 3.783112 2.816181 1.397825 1.399535 4.491892 2.456777 0.000000 6.402129 1.375980 2.574644 1.203555 2.489429 2.991537 2.499084 4.102634 3.154766 5.128550 1.504423 5.054826 4.325111 0.000000 8.990444 3.464698 1.212757 3.497334 1.418772 5.006245 3.732139 6.067894 5.502445 7.638324 2.514318 7.312977 6.857779 2.905468 0.000000 10.326629 4.919959 2.410184 4.923833 2.446306 6.241849 4.853433 7.221438 6.842610 8.960235 3.807598 8.533157 8.223005 4.393433 1.498875 0.000000 1.448081 6.758409 9.496781 7.178552 8.701474 5.078368 6.525354 4.824053 4.269242 2.420090 7.296756 3.662631 2.874163 6.992498 9.676100 11.064495 0.000000 6.114312 4.137424 4.780747 4.313846 2.665648 2.160471 1.094066 2.788338 3.291564 4.787879 2.127779 4.113243 4.481589 3.499019 4.077774 4.922815 7.111602 0.000000 4.467140 5.326559 6.524025 4.765850 4.766083 2.169477 2.686814 1.090253 3.418534 3.401793 3.788862 2.148105 3.906399 4.503603 6.083070 7.090850 5.778260 2.688870 0.000000 4.616432 2.282293 4.920210 3.711268 4.229412 2.163880 2.721417 3.423950 1.094571 3.398363 2.989142 3.905013 2.158665 2.847802 5.042872 6.392579 4.943450 3.561818 4.321733 0.000000 2.495665 6.508680 8.395228 6.103052 6.943368 3.428479 4.648436 2.168132 3.897752 2.165146 5.722104 1.087677 3.430791 5.994691 8.184306 9.353857 3.942905 4.871877 2.502466 4.992319 0.000000 2.779085 4.362195 7.199673 5.309805 6.566148 3.413143 4.651631 3.900628 2.153466 2.174648 5.208510 3.445258 1.084473 4.858843 7.422650 8.814106 2.599147 5.385821 4.990826 2.476405 4.331304 0.000000 8.200725 4.141530 3.195077 4.167042 1.019962 4.050187 2.583759 4.891349 4.928625 6.833530 2.083417 6.250964 6.290823 3.398133 2.120135 2.581050 9.090134 2.389796 4.694677 4.767056 7.025275 7.053318 0.000000 11.130672 5.362881 2.568789 5.366034 3.383271 7.123257 5.792237 8.148004 7.612765 9.777357 4.640500 9.424710 8.972700 4.953256 2.140561 1.104988 11.796675 5.958711 8.063566 7.077579 10.266455 9.489377 3.659135 0.000000 10.546887 5.280591 3.137964 5.642901 2.774769 6.429706 5.011967 7.448328 6.998623 9.170911 4.139931 8.767770 8.395824 4.926549 2.174199 1.098501 11.266085 4.919381 7.334113 6.502791 9.607706 8.965166 2.650090 1.768188 0.000000 10.575449 5.599054 3.136360 5.225459 2.770777 6.480550 5.066897 7.285176 7.266305 9.219296 4.140568 8.634100 8.629213 4.841969 2.172694 1.099085 11.427387 5.014536 6.993955 6.962898 9.361394 9.317684 2.662340 1.767399 1.779412 0.000000 2.096081 6.748390 9.544085 7.488677 8.705271 5.145862 6.537381 5.065719 4.207784 2.738546 7.342139 4.037346 2.863449 7.134618 9.687015 11.039929 1.093569 7.062016 6.060367 4.753494 4.444112 2.395489 9.058881 11.780911 11.141582 11.468876 0.000000 2.096277 6.304659 9.083464 6.681333 8.540081 5.132978 6.532900 5.049071 4.203539 2.730482 7.121417 4.020162 2.866255 6.599055 9.391768 10.831214 1.093816 7.258384 6.039072 4.753263 4.421790 2.415273 9.040846 11.485440 11.106182 11.233577 1.813441 0.000000 1.987426 7.820375 10.527526 8.113538 9.697522 6.015102 7.477981 5.584913 5.312065 3.257824 8.291717 4.303073 3.928612 7.997830 10.697297 12.080640 1.097996 8.015680 6.451122 6.028717 4.325637 3.695965 10.057294 12.825914 12.295423 12.402692 1.806239 1.805908 0.000000 6.694406 0.997381 3.273006 2.381091 4.073128 4.163551 4.070007 5.371246 3.604879 5.588829 3.250345 5.990740 4.468645 1.978728 4.064377 5.505904 6.876424 5.089941 6.037780 2.887157 6.999526 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0.38381 0.38717 0.39380 0.40353 0.41207 0.42083 0.42510 0.43508 0.44048 0.45015 0.46964 0.47394 0.48512 0.49234 0.51662 0.52851 0.53561 0.54097 0.55096 0.56723 0.58930 0.59174 0.61381 0.64189 0.64644 0.66124 0.66982 0.67895 0.69437 0.72090 0.73514 0.74226 0.76369 0.78499 0.78883 0.80192 0.82111 0.82376 0.85104 0.86607 0.87598 0.89533 0.91377 0.92663 0.94974 0.96319 0.97830 0.99770 1.00823 1.03217 1.04692 1.05046 1.05491 1.06563 1.07659 1.09053 1.10293 1.11804 1.16791 1.19312 1.22957 1.25424 1.28758 1.33034 1.38489 1.40673 1.49018 1.61720 1.70480 1.78830 1.81008 22.28145 22.40651 22.43915 22.52006 22.53636 22.55884 22.58215 22.61112 22.64791 22.72648 22.73346 22.80531 31.47780 41.48493 41.54582 41.55354 41.57044 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13229 0.85938 0.94381 0.89121 1.04062 1.20409 1.20595 0.22979 0.37049 0.38171 1.13232 0.85939 0.95062 0.88466 1.26145 1.05828 1.14337 0.50497 0.27261 0.34855 1.13244 0.85924 0.97278 0.84174 1.31391 1.07607 1.02505 0.41914 0.19301 0.36545 1.13247 0.85918 0.97695 0.83821 1.02759 1.21156 1.16704 0.34655 0.32574 0.27931 1.15918 0.83111 0.82515 0.75581 0.95678 0.98493 1.16886 0.13681 0.16748 0.49096 1.17429 0.81396 0.75266 0.40844 0.89892 0.85433 0.87921 -0.10638 0.03811 -0.09744 1.17426 0.81405 0.74101 0.57663 0.91655 0.92348 0.81125 0.12390 0.16583 0.28341 1.17437 0.81401 0.75255 0.54137 0.91969 0.83432 0.87062 0.06178 0.23097 0.17190 1.17437 0.81393 0.75257 0.56451 0.92470 0.81937 0.87892 0.09014 0.18526 0.18303 1.17444 0.81400 0.77904 0.29866 0.77088 0.86455 0.91247 -0.02219 0.07848 0.00238 1.17432 0.81411 0.76621 0.23251 0.84601 0.90514 0.84104 -0.09404 -0.16006 0.18889 1.17432 0.81407 0.74992 0.53742 0.93052 0.83515 0.87584 0.09586 0.18141 0.17200 1.17427 0.81410 0.74539 0.51268 0.92066 0.86020 0.88093 0.04897 0.24942 0.17461 1.17455 0.81381 0.80436 0.25863 0.73862 0.91589 0.81811 0.18463 0.15793 0.06569 1.17450 0.81415 0.79749 0.20803 0.89427 0.86814 0.74324 0.05786 0.04967 0.14721 1.17414 0.81430 0.72456 0.72082 0.89156 0.93514 0.93311 0.17517 0.24064 0.20813 1.17432 0.81428 0.75153 0.68019 0.91315 0.86499 0.87454 0.19338 0.13335 0.14095 0.51547 0.24941 0.51909 0.24020 0.51179 0.19830 0.51441 0.22952 0.51961 0.23449 0.49700 0.19539 0.50288 0.23151 0.50712 0.24926 0.50653 0.24741 0.51719 0.26057 0.51684 0.25861 0.51423 0.24160 0.46974 0.15125 -0.0265 2.8178 -2.1787 3.5619 -79.6407 -91.3745 -100.6261 -22.9408 -4.5483 8.6738 10.9064 -0.8274 -10.0790 -22.9408 -4.5483 8.6738 -17.9316 -7.8583 29.7636 -2.5679 23.9206 -21.2827 9.6490 2.2783 -0.6317 9.7812 -5403.4951 -663.9172 -401.6812 -432.0062 -218.0407 -22.2150 -30.9977 -59.1200 -63.1235 -1151.0120 -1093.2856 -177.8113 0.3079 2.4253 4.0596 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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.301193 0.000000 9.359341 2.935220 0.000000 6.646870 2.315462 3.661391 0.000000 8.099482 2.703321 2.326518 3.631727 0.000000 4.254677 4.542566 5.264422 3.404372 3.850987 0.000000 5.711400 3.651314 4.019905 3.135655 2.411342 1.464815 0.000000 3.672998 5.836594 6.431458 4.835877 4.787905 1.434416 2.460529 0.000000 3.760819 4.663973 5.708370 2.955677 4.719678 1.427075 2.583192 2.443533 0.000000 1.397602 6.981596 7.982694 5.391912 6.705467 2.859978 4.320318 2.435746 2.450377 0.000000 6.834932 2.391614 2.849133 2.463437 1.434944 2.635358 1.382019 3.808572 3.320363 5.440081 0.000000 2.381316 6.923316 7.688812 5.663867 6.144438 2.479054 3.771125 1.399718 2.832092 1.419496 5.067955 0.000000 2.495994 5.966760 7.095293 4.166593 6.094395 2.469448 3.852366 2.814282 1.407862 1.418839 4.712139 2.455406 0.000000 7.116792 1.403131 2.891609 1.256759 2.469835 3.324164 2.567309 4.697507 3.393962 5.776820 1.488347 5.753887 4.746309 0.000000 9.248674 2.945466 1.263953 4.072767 1.397607 5.012734 3.607710 6.027393 5.723287 7.851876 2.489371 7.369305 7.125230 3.011341 0.000000 10.530481 4.067850 2.454964 5.542992 2.465848 6.276948 4.820324 7.130783 7.122723 9.136862 3.826609 8.515114 8.512855 4.423041 1.524207 0.000000 1.467648 8.759517 9.970443 6.919292 8.939244 5.162479 6.618413 4.887814 4.301744 2.453368 7.583830 3.728195 2.894447 7.600391 10.006671 11.372543 0.000000 6.124956 4.400259 4.328170 4.182813 2.481473 2.139068 1.102477 2.535475 3.477111 4.785832 2.069082 3.932549 4.599498 3.484039 3.690254 4.650732 7.194522 0.000000 4.535929 6.153143 6.499765 5.485923 4.663654 2.189631 2.638134 1.097332 3.440603 3.425489 3.982290 2.155281 3.911586 5.124059 5.923102 6.842280 5.847294 2.238817 0.000000 4.655609 4.012104 5.158300 2.013159 4.545345 2.179492 2.841233 3.437019 1.092470 3.437610 3.116019 3.924020 2.167132 2.748430 5.362695 6.832536 4.953143 3.884413 4.349035 0.000000 2.564217 7.905978 8.594778 6.741483 6.946376 3.476766 4.642997 2.182518 3.925751 2.169719 5.982879 1.093875 3.438767 6.771992 8.196007 9.248721 4.029055 4.607109 2.503519 5.017540 0.000000 2.786747 6.353212 7.606282 4.378179 6.841372 3.450095 4.738218 3.908153 2.160295 2.192237 5.418449 3.453470 1.094133 5.183012 7.774892 9.215493 2.590156 5.574225 5.005437 2.476439 4.349325 0.000000 8.274789 3.390074 3.225053 4.466730 1.021532 4.109914 2.698894 4.796606 5.166985 6.906683 2.119906 6.176236 6.472973 3.283434 2.089613 2.580543 9.228744 2.434132 4.473229 5.165314 6.864478 7.308375 0.000000 11.192477 4.873476 2.663354 6.150382 3.305681 6.962930 5.524393 7.809307 7.781762 9.803765 4.579942 9.186679 9.167527 5.140108 2.151717 1.101354 12.022561 5.315490 7.509595 7.459333 9.911465 9.848783 3.515051 0.000000 11.115110 3.957598 2.904390 5.783078 3.043121 6.879920 5.453320 7.803043 7.630234 9.722021 4.323443 9.168600 9.026382 4.648993 2.155436 1.105342 11.897444 5.404716 7.568223 7.257394 9.934146 9.671826 3.136532 1.781256 0.000000 10.454792 4.638232 3.347612 6.083877 2.601548 6.252552 4.795141 6.912162 7.269403 9.081400 4.034279 8.310748 8.616070 4.903883 2.209223 1.104436 11.409694 4.404274 6.469390 7.138669 8.943263 9.413157 2.283026 1.798428 1.791193 0.000000 2.133897 8.361053 9.866506 6.601852 8.833183 5.204368 6.617009 5.114870 4.218528 2.772974 7.452902 4.095662 2.875551 7.310295 9.905459 11.276745 1.106737 7.297298 6.116066 4.744940 4.527522 2.387468 9.134249 11.985949 11.707045 11.350676 0.000000 2.133619 8.703441 9.707786 6.684350 8.912650 5.220501 6.633169 5.120488 4.231752 2.781439 7.535239 4.098472 2.886458 7.480312 9.870693 11.288671 1.106740 7.257906 6.119178 4.744953 4.523543 2.383826 9.306063 11.860572 11.844665 11.406889 1.810069 0.000000 2.049562 9.832511 11.038652 8.017487 9.953904 6.140190 7.604261 5.706670 5.367130 3.326170 8.620961 4.430468 3.965328 8.682441 11.047707 12.391700 1.099513 8.110435 6.585405 6.049060 4.490098 3.684314 10.197850 13.043355 12.931473 12.387243 1.805268 1.804903 0.000000 8.656372 0.994442 3.426959 2.363874 3.651036 5.167249 4.445704 6.519059 5.036436 7.391525 3.242135 7.503084 6.254911 1.954072 3.707593 4.800959 8.958585 5.282644 6.943818 4.228947 8.525198 6.478189 4.376592 5.513128 4.579808 5.479671 8.486828 8.850664 10.038962 0.000000 1.2835021 0.1833584 0.1664447 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7070 LenP2D= 23106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -819.295239614806 -819.197938411375 0.097301203431 -819.542971704569 -0.345033293194 -819.574451395064 -0.031479690494 -819.668867352592 -0.094415957528 -819.674396918099 -0.005529565508 -819.675727916890 -0.001330998791 -819.675811703742 -0.000083786852 -819.675838431035 -0.000026727293 -819.675840657823 -0.000002226788 -819.675887180641 -0.000046522818 -819.675887453735 -0.000000273094 -819.675887458166 -0.000000004431 -819.675887574410 -0.000000116245 -819.675887580478 -0.000000006067 -819.675887580760 -0.000000000283 -819.675887580809 -0.000000000049 -819.675887580809 0.000000000000 -819.675887581 18 8.167537124078e+02 -4.225260826825e+03 1.434642462612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04227108e-02 1.10861113e+00 -8.57160232e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011142965 0.000589466 0.004561351 0.002314208 -0.006086154 -0.028645859 0.003758030 -0.071627563 -0.007606901 -0.000527457 -0.030789293 0.062671339 0.000368596 -0.007347315 0.000000727 -0.007693206 0.002205121 0.000588182 0.009787202 0.007615962 0.001937192 -0.001579375 0.006254718 0.002776124 -0.004073208 -0.006060111 -0.008766501 0.002738277 0.006887700 0.010228694 -0.022245586 0.002357014 -0.001303658 -0.000975879 0.000068979 -0.000363637 0.002763502 -0.002987295 -0.001895376 -0.001460589 0.023315800 -0.041085097 0.010911452 0.068455121 0.008798278 -0.020392961 0.000347272 -0.001165193 0.008589985 0.005004737 0.009406966 -0.006031684 0.003774890 0.001995117 -0.002049692 0.002361598 0.002495964 0.000696908 0.002080971 0.000598139 0.003524495 0.000507358 0.002019953 0.002944378 -0.003830787 -0.004468788 -0.002607590 0.001799828 -0.000196116 0.003509459 -0.000401534 0.000153029 0.002454941 0.003887053 -0.002855637 0.001967488 0.002931057 0.003617865 0.000938573 -0.000721083 -0.009325258 -0.001507194 -0.008553151 -0.002799737 0.003571503 -0.005232771 -0.005391546 -0.000837539 0.003192412 0.004020384 0.071627563 0.015065561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.698340585395 -819.698351828505 -0.000011243110 -819.698351403311 0.000000425194 -819.698351906265 -0.000000502954 -819.698351920356 -0.000000014090 -819.698351923502 -0.000000003146 -819.698351924103 -0.000000000601 -819.698351924133 -0.000000000030 -819.698351924133 0.000000000001 -819.698351924 9 8.158561775281e+02 -4.165529155242e+03 1.405269100642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V -18.804000 -18.801502 -18.760992 -18.734144 -14.039979 -10.036909 -10.005369 -9.975535 -9.964481 -9.958201 -9.932342 -9.924552 -9.917809 -9.912538 -9.911143 -9.907262 -9.905522 -1.010220 -0.979425 -0.949355 -0.928082 -0.859452 -0.787171 -0.733597 -0.697216 -0.687347 -0.665750 -0.644189 -0.613271 -0.566790 -0.557192 -0.532450 -0.515473 -0.488431 -0.483823 -0.450211 -0.438972 -0.425361 -0.420992 -0.417102 -0.401369 -0.399881 -0.393530 -0.383761 -0.377064 -0.364706 -0.361649 -0.349785 -0.344059 -0.342971 -0.334243 -0.326128 -0.315918 -0.302011 -0.287146 -0.267289 -0.265471 -0.235986 -0.232086 -0.224221 -0.204506 -0.189096 -0.096735 -0.043877 -0.035737 -0.018223 0.029233 0.036032 0.047419 0.057991 0.083968 0.089351 0.098804 0.103435 0.114323 0.134988 0.137498 0.143367 0.150642 0.156157 0.158146 0.162287 0.168287 0.181484 0.188154 0.195272 0.198431 0.215083 0.224073 0.225142 0.240494 0.241691 0.250188 0.257480 0.259430 0.267607 0.273641 0.282918 0.292068 0.294681 0.306313 0.313088 0.323557 0.342517 0.345575 0.349934 0.364833 0.368168 0.371516 0.375063 0.382646 0.392800 0.401498 0.405588 0.416973 0.420036 0.427404 0.432550 0.439719 0.452103 0.457397 0.473078 0.483980 0.500946 0.511002 0.521638 0.565325 0.569786 0.581389 0.587950 0.600823 0.615927 0.627130 0.634556 0.654165 0.667178 0.678827 0.733187 0.750370 0.756446 0.765807 0.779157 0.782207 0.806009 0.812192 0.813632 0.835370 0.860774 0.884264 0.909070 0.929757 0.939989 0.948647 0.959435 0.971226 0.974171 1.011955 1.019958 1.040046 1.043231 1.049776 1.067700 1.073449 1.078531 1.099175 1.124849 1.156731 1.181865 1.214936 1.230572 1.279989 1.324489 1.409874 1.449861 1.476978 1.611200 1.669855 1.766866 1.809716 22.268879 22.404243 22.449701 22.504620 22.535806 22.562753 22.568301 22.604889 22.637102 22.718881 22.743891 22.782020 31.489485 41.462746 41.539168 41.549749 41.577911 29.116385 29.116078 29.116793 29.117384 22.045126 15.956897 15.958812 15.956917 15.956347 15.958264 15.954124 15.955004 15.954662 15.954164 15.954123 15.953570 15.955202 2.490325 2.546034 2.456528 2.851341 2.129415 1.537562 1.676221 1.651332 1.599094 1.570243 1.678539 1.698957 1.591431 1.577401 1.701547 1.633090 1.411395 1.520599 1.622870 1.442793 1.708085 1.173682 1.704810 1.258031 1.403184 1.311720 1.665252 1.327288 1.429079 1.405634 1.214409 1.461848 2.153722 2.103476 1.501596 1.658981 1.425183 1.989619 1.812800 2.317880 1.297320 1.956218 2.197559 2.369228 1.714913 1.791323 1.384388 2.095971 1.910456 1.947182 1.921278 1.427427 1.547427 1.309813 1.324944 1.252595 1.663675 1.326240 1.577120 1.371652 1.822595 1.485138 1.407120 1.782338 1.180261 1.141237 1.737990 1.402035 1.555621 2.049269 1.540693 1.222573 1.671264 1.374348 1.405865 1.484913 1.935543 1.279809 1.577129 1.485262 1.551790 1.777397 1.496144 1.369135 1.647823 1.728662 1.722628 1.626435 1.770313 1.707243 1.896778 1.940448 2.059898 1.913105 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13233 0.85935 0.94638 0.90024 1.01091 1.14265 1.27463 0.21568 0.32453 0.45106 1.13237 0.85937 0.95392 0.89455 1.18917 1.15233 1.10208 0.41539 0.37011 0.34461 1.13253 0.85918 0.97459 0.86207 1.30743 1.03649 1.03208 0.44232 0.21848 0.37656 1.13252 0.85917 0.97219 0.87063 1.09338 1.07754 1.20921 0.33576 0.28415 0.43238 1.15916 0.83112 0.82357 0.73539 0.96446 0.98037 1.16924 0.13869 0.18590 0.48092 1.17433 0.81396 0.75264 0.42642 0.89323 0.89914 0.81894 -0.12151 -0.27009 0.13892 1.17441 0.81388 0.75259 0.60794 0.92243 0.87696 0.79708 0.01231 0.25635 0.18701 1.17441 0.81400 0.75423 0.55438 0.92668 0.89841 0.77642 0.09871 0.15380 0.23789 1.17440 0.81388 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25 26 27 28 29 30 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.257770 -0.413893 -0.241741 -0.266935 -0.468821 0.474009 -0.400945 -0.388923 -0.378271 0.322204 0.328387 -0.373225 -0.371355 0.132277 0.256896 -0.778697 -0.537514 0.215063 0.224422 0.315775 0.253353 0.243899 0.303729 0.258766 0.257307 0.211664 0.226286 0.226847 0.247407 0.379797 0.00000 6.60975542e-01 1.32751884e+00 -4.59686857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6800 3.3742 -1.1684 3.9463 -80.1873 -95.0352 -98.1710 -22.3380 0.9751 7.0674 10.9439 -3.9040 -7.0399 -22.3380 0.9751 7.0674 63.1021 21.1548 48.4169 5.5060 -1.0930 -12.9057 -15.6878 -14.9690 19.7579 -10.0597 -5955.7643 -734.9130 -431.8826 -566.4282 -243.1878 -57.6887 -135.6423 -145.7543 -115.3434 -1227.9714 -1203.3597 -173.7108 23.2085 -8.9226 35.3171 0 -819.6983519 7.402E-9 1.878E-5 8.1365021,-2.9025302,-5.2339718,-16.6077283,0.724951,5.2544428 C01 [X(C12H13N1O4)] 0.6609755 1.3275188 -0.4596869 @ 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-0.000000693 0.000001500 -0.000001733 0.000002008 0.000001160 -0.000000659 0.000000053 0.000002894 0.000007767 0.000001778 0.000007420 222.1326999999999 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000295615 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16322.inp" -scrdir="/scratch/" chk=000295615-Freq.chk nprocshared=4 mem=3GB #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 000295615 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 0 0 0 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 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| 0.000090 0.000030 0.048519 0.015619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.657773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.7055264979 196 460 196 62 62 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 30 30 30 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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.301193 0.000000 9.359341 2.935220 0.000000 6.646870 2.315461 3.661392 0.000000 8.099482 2.703321 2.326519 3.631727 0.000000 4.254677 4.542565 5.264423 3.404372 3.850988 0.000000 5.711400 3.651314 4.019905 3.135656 2.411342 1.464815 0.000000 3.672998 5.836594 6.431458 4.835878 4.787905 1.434416 2.460529 0.000000 3.760820 4.663972 5.708371 2.955677 4.719678 1.427075 2.583192 2.443532 0.000000 1.397602 6.981596 7.982694 5.391912 6.705467 2.859977 4.320318 2.435746 2.450377 0.000000 6.834932 2.391614 2.849133 2.463437 1.434944 2.635358 1.382019 3.808572 3.320363 5.440080 0.000000 2.381317 6.923315 7.688812 5.663868 6.144438 2.479054 3.771125 1.399718 2.832092 1.419496 5.067955 0.000000 2.495994 5.966760 7.095294 4.166593 6.094396 2.469448 3.852366 2.814282 1.407862 1.418838 4.712139 2.455406 0.000000 7.116792 1.403130 2.891610 1.256759 2.469835 3.324164 2.567309 4.697507 3.393962 5.776820 1.488346 5.753886 4.746309 0.000000 9.248674 2.945466 1.263953 4.072767 1.397606 5.012734 3.607710 6.027393 5.723286 7.851875 2.489371 7.369305 7.125230 3.011341 0.000000 10.530481 4.067851 2.454964 5.542991 2.465848 6.276948 4.820323 7.130782 7.122722 9.136861 3.826609 8.515114 8.512855 4.423041 1.524207 0.000000 1.467648 8.759517 9.970443 6.919292 8.939244 5.162479 6.618413 4.887814 4.301745 2.453368 7.583830 3.728196 2.894446 7.600391 10.006670 11.372542 0.000000 6.124957 4.400258 4.328170 4.182813 2.481472 2.139069 1.102476 2.535475 3.477111 4.785832 2.069081 3.932549 4.599498 3.484039 3.690254 4.650731 7.194522 0.000000 4.535929 6.153143 6.499766 5.485924 4.663654 2.189631 2.638133 1.097332 3.440603 3.425489 3.982290 2.155281 3.911587 5.124058 5.923101 6.842279 5.847294 2.238817 0.000000 4.655609 4.012104 5.158300 2.013159 4.545345 2.179492 2.841233 3.437019 1.092470 3.437610 3.116019 3.924020 2.167132 2.748431 5.362695 6.832535 4.953143 3.884413 4.349035 0.000000 2.564217 7.905978 8.594778 6.741484 6.946376 3.476766 4.642997 2.182518 3.925752 2.169719 5.982879 1.093875 3.438767 6.771992 8.196007 9.248721 4.029055 4.607109 2.503519 5.017540 0.000000 2.786746 6.353212 7.606283 4.378179 6.841372 3.450094 4.738218 3.908153 2.160295 2.192237 5.418448 3.453470 1.094133 5.183012 7.774892 9.215492 2.590156 5.574225 5.005437 2.476438 4.349324 0.000000 8.274788 3.390074 3.225054 4.466729 1.021532 4.109914 2.698893 4.796606 5.166984 6.906683 2.119906 6.176235 6.472973 3.283434 2.089613 2.580543 9.228744 2.434132 4.473228 5.165313 6.864478 7.308375 0.000000 11.192476 4.873476 2.663354 6.150382 3.305681 6.962930 5.524392 7.809307 7.781762 9.803765 4.579942 9.186678 9.167528 5.140108 2.151718 1.101353 12.022561 5.315489 7.509594 7.459333 9.911465 9.848783 3.515051 0.000000 11.115110 3.957599 2.904390 5.783078 3.043121 6.879921 5.453321 7.803043 7.630234 9.722021 4.323444 9.168600 9.026383 4.648993 2.155437 1.105343 11.897445 5.404716 7.568223 7.257394 9.934146 9.671826 3.136532 1.781256 0.000000 10.454792 4.638232 3.347612 6.083876 2.601548 6.252552 4.795141 6.912162 7.269402 9.081400 4.034279 8.310748 8.616071 4.903883 2.209223 1.104435 11.409694 4.404274 6.469390 7.138669 8.943263 9.413156 2.283027 1.798427 1.791193 0.000000 2.133896 8.361053 9.866507 6.601852 8.833184 5.204367 6.617009 5.114870 4.218529 2.772974 7.452902 4.095662 2.875551 7.310295 9.905459 11.276745 1.106736 7.297298 6.116066 4.744940 4.527522 2.387468 9.134249 11.985949 11.707046 11.350676 0.000000 2.133618 8.703440 9.707786 6.684350 8.912649 5.220501 6.633169 5.120488 4.231752 2.781439 7.535238 4.098472 2.886457 7.480312 9.870693 11.288670 1.106740 7.257906 6.119178 4.744953 4.523543 2.383826 9.306062 11.860571 11.844665 11.406888 1.810069 0.000000 2.049562 9.832511 11.038652 8.017488 9.953904 6.140190 7.604261 5.706670 5.367130 3.326170 8.620961 4.430468 3.965327 8.682441 11.047706 12.391699 1.099513 8.110435 6.585405 6.049060 4.490098 3.684314 10.197850 13.043354 12.931473 12.387243 1.805268 1.804903 0.000000 8.656372 0.994442 3.426960 2.363873 3.651036 5.167249 4.445704 6.519059 5.036436 7.391525 3.242135 7.503084 6.254912 1.954072 3.707593 4.800959 8.958585 5.282644 6.943818 4.228947 8.525198 6.478189 4.376592 5.513128 4.579808 5.479671 8.486828 8.850663 10.038962 0.000000 C12H13NO4 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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,8,9,12,13,7,15,6,10,11,14,5,3,2,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1/rA:30OOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s5s7;s8s10;s9s10;s2s4s11;s3s5;s15;s1;s7;s8;s9;s12;s13;s5;s16;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2835019 0.1833584 0.1664447 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= 8256 NPrTT= 42591 LenC2= 7070 LenP2D= 23106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -819.334572671095 -819.425061893555 -0.090489222460 -819.478793727518 -0.053731833963 -819.014263105074 0.464530622444 -819.670340190932 -0.656077085857 -819.692789112367 -0.022448921435 -819.697844421269 -0.005055308902 -819.698262235965 -0.000417814696 -819.698294075192 -0.000031839227 -819.698307056392 -0.000012981200 -819.698346915279 -0.000039858887 -819.698346882088 0.000000033191 -819.698347162241 -0.000000280153 -819.698347261490 -0.000000099249 -819.698347281023 -0.000000019533 -819.698347281785 -0.000000000761 -819.698347281883 -0.000000000098 -819.698347281909 -0.000000000026 -819.698347281900 0.000000000009 -819.698347282 19 8.158562334288e+02 -4.165529123580e+03 1.405269016371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202064. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 1.09D+03 2.85D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 3.13D+02 4.31D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 1.29D+00 9.68D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 6.20D-04 2.45D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 7.86D-08 3.29D-05. 12 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 6.67D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 1.52D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.946 4.402 147.031 -4.131 8.582 83.433 592.202 41.115 302.935 -9.816 38.546 147.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.800S 2018-04-18T08:33:37.000+02:00 -18.80400 -18.80149 -18.76099 -18.73415 -14.03998 -10.03690 -10.00537 -9.97554 -9.96447 -9.95820 -9.93234 -9.92455 -9.91781 -9.91255 -9.91115 -9.90727 -9.90553 -1.01022 -0.97942 -0.94936 -0.92808 -0.85945 -0.78717 -0.73360 -0.69722 -0.68735 -0.66575 -0.64419 -0.61327 -0.56679 -0.55719 -0.53245 -0.51547 -0.48843 -0.48382 -0.45021 -0.43897 -0.42536 -0.42099 -0.41710 -0.40137 -0.39988 -0.39353 -0.38376 -0.37707 -0.36471 -0.36165 -0.34979 -0.34406 -0.34297 -0.33424 -0.32613 -0.31592 -0.30201 -0.28715 -0.26729 -0.26547 -0.23599 -0.23209 -0.22422 -0.20451 -0.18910 -0.09673 -0.04388 -0.03574 -0.01822 0.02923 0.03603 0.04742 0.05799 0.08397 0.08935 0.09880 0.10343 0.11433 0.13499 0.13750 0.14337 0.15063 0.15615 0.15814 0.16229 0.16828 0.18148 0.18815 0.19528 0.19844 0.21507 0.22407 0.22515 0.24050 0.24169 0.25016 0.25747 0.25943 0.26766 0.27363 0.28291 0.29207 0.29467 0.30634 0.31309 0.32354 0.34250 0.34555 0.34992 0.36486 0.36816 0.37150 0.37507 0.38267 0.39279 0.40151 0.40557 0.41698 0.42003 0.42740 0.43257 0.43971 0.45207 0.45737 0.47310 0.48398 0.50096 0.51098 0.52164 0.56532 0.56978 0.58140 0.58797 0.60081 0.61596 0.62714 0.63456 0.65417 0.66716 0.67885 0.73320 0.75038 0.75644 0.76583 0.77920 0.78223 0.80600 0.81219 0.81365 0.83538 0.86077 0.88427 0.90907 0.92979 0.94000 0.94868 0.95944 0.97122 0.97417 1.01196 1.01995 1.04005 1.04324 1.04978 1.06770 1.07346 1.07854 1.09917 1.12484 1.15673 1.18189 1.21492 1.23055 1.28001 1.32449 1.40986 1.44989 1.47698 1.61121 1.66983 1.76684 1.80970 22.26888 22.40424 22.44970 22.50463 22.53581 22.56275 22.56830 22.60489 22.63710 22.71888 22.74390 22.78201 31.48949 41.46275 41.53917 41.54975 41.57791 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 29 30 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.257751 -0.413920 -0.241708 -0.266981 -0.468746 0.473889 -0.400807 -0.388896 -0.378120 0.322087 0.328403 -0.373264 -0.371352 0.132290 0.256797 -0.778734 -0.537465 0.215051 0.224407 0.315720 0.253359 0.243943 0.303713 0.258771 0.257324 0.211682 0.226283 0.226843 0.247397 0.379788 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 17 O O O O N C C C C C C C C C C C C -0.257751 -0.034133 -0.241708 -0.266981 -0.165034 0.473889 -0.185755 -0.164489 -0.062400 0.322087 0.328403 -0.119905 -0.127409 0.132290 0.256797 -0.050958 0.163058 0.00000 -6.57064083e-01 -8.53183920e-01 -1.11833018e+00 3.16945748e+02 4.40215013e+00 1.47030748e+02 -4.13079795e+00 8.58217482e+00 8.34328201e+01 -4.6964 -3.1183 -0.0004 0.0002 0.0005 3.7735 28.6567 35.2114 67.6314 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 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|A|A|A|A|A|A 28.5430 35.2054 67.6208 71.6301 74.2835 95.2822 120.0805 130.7025 151.5335 188.8903 203.6096 235.6306 260.2587 271.2804 324.9287 341.7343 394.5210 407.1164 424.6406 466.6753 503.4806 514.7909 526.9112 541.3099 557.3128 584.5634 606.5670 634.2294 680.1278 723.6512 734.6200 749.5196 781.9985 822.5060 840.3569 846.6469 921.7432 951.3406 964.8758 982.9760 986.1165 1000.2548 1003.4472 1034.6460 1040.5560 1111.4961 1118.7131 1157.2097 1178.9183 1191.6333 1233.0268 1248.0934 1250.4007 1283.0346 1321.9231 1369.2745 1384.9115 1399.5650 1433.3200 1437.5688 1445.3912 1463.2088 1467.7548 1470.3382 1471.8831 1500.8311 1562.3530 1595.9918 1621.0674 1629.3883 1635.7030 2966.8516 2993.1911 3057.9505 3067.6539 3083.6307 3117.1778 3120.6726 3130.2601 3154.6264 3168.3381 3173.1210 3533.6634 3539.9204 6.6245 3.9735 3.5847 1.5574 3.3470 2.4430 5.2369 5.2011 5.4523 6.1055 2.0950 1.9184 3.7503 3.7168 4.4229 4.9772 4.2874 3.3416 3.1417 3.4171 4.8743 1.3554 2.4670 2.5933 3.4883 2.2394 2.6875 6.2687 6.0467 5.1410 4.4671 5.4136 5.8268 1.3081 1.6804 3.4468 1.5937 4.2690 1.4388 8.3134 1.6547 1.3771 2.4866 2.0842 2.2822 1.2598 1.4368 1.3587 2.1526 1.5244 2.3228 2.8822 2.1386 1.6316 1.4531 4.5479 1.2402 2.0945 2.6480 1.3235 1.1722 1.4919 1.0501 1.0868 1.1096 2.4529 6.8913 7.3001 7.0420 6.5917 7.0215 1.0326 1.0371 1.1043 1.0864 1.0987 1.0987 1.0896 1.1000 1.0888 1.0949 1.0965 1.0642 1.0776 0.0032 0.0029 0.0097 0.0047 0.0109 0.0131 0.0445 0.0523 0.0738 0.1283 0.0512 0.0628 0.1497 0.1612 0.2751 0.3425 0.3932 0.3263 0.3338 0.4385 0.7280 0.2116 0.4035 0.4477 0.6384 0.4509 0.5826 1.4857 1.6480 1.5862 1.4204 1.7919 2.0994 0.5214 0.6992 1.4557 0.7978 2.2764 0.7892 4.7327 0.9480 0.8118 1.4752 1.3145 1.4559 0.9170 1.0594 1.0720 1.7627 1.2754 2.0807 2.6453 1.9700 1.5825 1.4961 5.0239 1.4015 2.4172 3.2052 1.6115 1.4429 1.8819 1.3329 1.3843 1.4163 3.2554 9.9108 10.9557 10.9030 10.3109 11.0685 5.3551 5.4744 6.0840 6.0233 6.1556 6.2902 6.2519 6.3504 6.3838 6.4756 6.5047 7.8292 7.9559 2.7388 4.7558 2.5071 0.7891 7.0919 1.1579 0.0848 3.5014 11.4338 1.0400 1.4080 0.9964 6.9096 1.6180 5.3986 1.2998 6.1338 5.5176 2.1684 5.1125 37.3659 20.1414 88.0012 38.0945 17.6188 38.9667 71.5117 12.5810 18.1002 7.3772 2.4206 21.7519 5.7548 7.1539 53.6004 15.2415 36.8537 6.2169 7.6115 59.6183 12.1835 5.5671 7.6615 103.0400 339.9778 0.1795 36.8877 8.1210 5.4423 223.6932 78.2677 101.8191 190.4618 17.5779 7.7938 127.5699 83.6593 387.1743 8.7789 3.8527 69.8734 144.5683 15.0385 35.4297 19.7207 56.5100 2.8783 212.2726 132.5956 97.8334 172.3441 74.8340 13.5112 42.9775 21.9161 16.5686 10.6246 14.6234 25.5340 8.9861 4.2781 31.3551 55.4068 12.5373 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