Gaussian 09 GINC-KIMIK2069 CBGUSER 000286877 EM64L-G09RevD.01 16-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 270.13419999999985 0 1 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16102.inp" -scrdir="/scratch/" chk=000286877.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 000286877 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 1 2 3 4 5 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 10 15 7 8 8 9 9 17 20 11 13 11 14 12 13 21 16 16 22 17 18 23 24 19 25 20 26 27 1.3667 1.4054 1.2347 1.2183 1.2144 1.2186 1.217 1.3898 1.3961 1.4768 1.4774 1.4192 1.4082 1.403 1.3977 1.1063 1.4133 1.386 1.093 1.3957 1.3946 1.1002 1.0946 1.3996 1.0897 1.3907 1.0947 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 17 3 3 4 5 5 6 1 1 11 8 8 10 11 11 13 9 9 12 10 10 16 1 1 17 13 13 14 7 7 15 15 15 19 18 18 20 7 7 19 1 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 17 17 17 18 18 18 19 19 19 20 20 20 15 17 20 20 4 11 11 6 13 13 11 14 14 10 12 12 13 21 21 12 16 16 16 22 22 17 18 18 14 23 23 15 24 24 19 25 25 20 26 26 19 27 27 121.4188 120.5677 120.8627 118.5686 125.8469 116.5558 117.5969 125.6479 117.0203 117.3318 114.0072 125.0568 120.8744 121.6917 119.0774 119.2308 119.3921 119.8831 120.7248 119.6351 119.179 121.1854 119.4564 120.5702 119.9656 122.0653 114.5882 123.0753 119.8553 119.2088 120.9358 119.3199 117.5205 123.1187 116.6933 121.0465 122.2475 120.9029 119.8996 119.1968 121.4348 116.4018 122.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 10 10 2 2 20 20 2 2 17 17 3 3 4 4 5 5 6 6 1 1 14 14 1 1 11 11 8 8 10 10 11 11 21 21 9 9 12 12 10 10 22 22 1 1 18 18 1 1 17 17 15 15 25 25 18 18 26 26 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 10 10 15 15 17 17 17 17 20 20 20 20 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 14 17 18 15 24 15 24 19 27 19 27 10 12 10 12 12 16 12 16 8 12 8 12 16 22 16 22 13 21 13 21 9 16 9 16 14 23 14 23 13 23 13 23 7 24 7 24 19 25 19 25 20 26 20 26 7 27 7 27 -167.8573 14.9891 47.1993 -138.6122 179.4482 -2.8032 -0.1845 177.5641 -179.9948 0.513 -0.3632 -179.8554 174.8471 -5.2042 -5.3663 174.5823 -179.9913 -0.2356 -0.0531 179.7027 1.7966 -178.152 179.0819 -0.8666 177.6422 -1.3458 0.6719 -178.3161 -179.5385 0.53 0.4114 -179.5201 179.9763 0.2256 -0.0927 -179.8435 179.8233 -0.327 -0.4248 179.4248 -0.0273 -179.8743 178.967 -0.88 173.9526 -3.6635 0.261 -177.3551 -173.9154 4.8167 0.207 178.9392 -0.7547 179.5475 -179.4704 0.8318 0.8567 -179.6806 -179.4434 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 9045 NPrTT= 48027 LenC2= 7713 LenP2D= 25528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00668 0.01394 0.01582 0.01626 0.01786 0.01823 0.01945 0.01975 0.02002 0.02010 0.02040 0.02078 0.02089 0.02107 0.02114 0.02124 0.02146 0.02159 0.02170 0.02438 0.02633 0.09654 0.10283 0.15170 0.15724 0.15938 0.16001 0.16005 0.16018 0.16065 0.19673 0.21611 0.22085 0.22574 0.23511 0.24043 0.24345 0.24804 0.24957 0.24995 0.25007 0.25041 0.25277 0.26920 0.29564 0.32822 0.33639 0.33906 0.34149 0.34283 0.34340 0.34681 0.34885 0.38260 0.38831 0.42028 0.42083 0.42478 0.43169 0.44943 0.45181 0.45561 0.46166 0.46503 0.46880 0.47575 0.49049 0.55919 0.62216 0.66654 0.89426 0.94572 0.96279 0.97611 RFO step: Lambda=-7.21790303D-08. 1 2 3 0.00163646 0.00000178 0.00000000 0.00000157 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.62837 2.68991 2.50856 2.44170 2.42972 2.43978 2.43692 2.63726 2.64353 2.80770 2.80061 2.69768 2.68267 2.65633 2.65555 2.06568 2.67016 2.65029 2.06556 2.64971 2.66246 2.06538 2.06055 2.67443 2.06225 2.64247 2.06570 2.06006 2.12564 2.09857 2.10673 2.07787 2.17763 2.03615 2.06895 2.17410 2.05171 2.05737 2.05773 2.15176 2.07360 2.13338 2.03908 2.11072 2.07215 2.10168 2.10935 2.07700 2.08259 2.12360 2.10585 2.08529 2.09200 2.10281 2.04243 2.13235 2.08000 2.08403 2.11916 2.09362 2.00772 2.18157 2.03727 2.10249 2.14331 2.11628 2.10306 2.06385 2.10877 1.99386 2.18052 -2.86973 0.28734 0.98456 -2.26804 3.13449 -0.03068 -0.01206 3.10596 3.13267 -0.00002 -0.00394 -3.13663 2.58991 -0.55041 -0.58282 2.56005 3.12931 -0.01462 -0.01344 3.12581 -0.01002 3.13025 3.11680 -0.02612 3.12772 -0.00416 0.00175 -3.13014 -3.11077 0.03098 0.03208 -3.10936 3.12504 -0.01415 -0.01671 3.12729 3.13438 -0.00653 -0.00963 3.13265 0.01572 -3.12657 -3.13561 0.00528 3.04685 -0.06867 0.02211 -3.09341 -3.04366 0.08169 -0.01510 3.11026 -0.00127 3.14100 -3.12621 0.01606 0.01073 -3.14077 -3.13152 0.00016 -0.00006 -0.00003 0.00004 -0.00004 -0.00005 -0.00002 0.00002 0.00002 -0.00003 -0.00007 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00008 -0.00009 0.00009 0.00002 0.00006 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00011 -0.00004 -0.00002 0.00005 -0.00018 0.00002 0.00016 -0.00004 0.00002 0.00001 0.00013 -0.00011 -0.00002 0.00013 -0.00008 -0.00005 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00011 -0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00013 0.00006 -0.00026 -0.00023 -0.00010 -0.00011 0.00007 0.00007 0.00011 0.00010 -0.00006 -0.00007 0.00207 0.00194 0.00215 0.00202 0.00002 0.00000 0.00004 0.00002 0.00016 0.00029 -0.00003 0.00010 -0.00016 -0.00014 0.00004 0.00006 -0.00005 -0.00002 -0.00017 -0.00015 0.00008 0.00011 0.00006 0.00008 0.00005 -0.00003 0.00003 -0.00005 -0.00010 -0.00002 -0.00012 -0.00004 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00013 -0.00009 0.00002 -0.00004 -0.00004 -0.00001 0.00004 0.00007 -0.00006 -0.00008 -0.00012 -0.00001 0.00001 -0.00007 0.00000 0.00004 0.00005 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00028 -0.00004 0.00004 -0.00001 0.00023 -0.00013 -0.00010 -0.00001 0.00000 0.00000 -0.00010 0.00014 -0.00004 0.00004 -0.00004 0.00001 0.00009 -0.00008 -0.00001 0.00005 0.00007 -0.00011 0.00002 0.00000 -0.00002 0.00010 -0.00008 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00005 0.00006 0.00002 -0.00007 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00118 -0.00140 -0.00023 -0.00017 0.00053 0.00060 -0.00039 -0.00032 -0.00052 -0.00055 0.00041 0.00037 0.00072 0.00071 0.00081 0.00081 0.00003 0.00005 -0.00004 -0.00002 -0.00010 -0.00010 0.00011 0.00011 0.00011 0.00015 -0.00011 -0.00007 -0.00006 -0.00008 -0.00006 -0.00008 0.00002 0.00001 0.00005 0.00004 -0.00003 0.00005 -0.00001 0.00006 0.00006 -0.00001 0.00002 -0.00006 0.00017 0.00010 0.00011 0.00004 0.00008 -0.00005 0.00015 0.00002 -0.00013 -0.00013 0.00000 0.00000 -0.00015 -0.00011 -0.00015 -0.00011 -0.00020 -0.00014 0.00002 -0.00006 -0.00007 0.00000 0.00006 0.00007 -0.00010 0.00000 -0.00021 0.00008 0.00003 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00007 0.00001 0.00000 -0.00008 0.00001 0.00006 -0.00001 0.00000 0.00039 -0.00008 0.00003 0.00004 0.00005 -0.00010 0.00005 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00006 0.00016 -0.00012 -0.00004 0.00013 -0.00011 -0.00002 0.00007 0.00006 -0.00013 0.00005 0.00001 -0.00006 0.00020 -0.00014 -0.00005 0.00006 -0.00002 -0.00003 -0.00002 -0.00008 0.00010 0.00007 -0.00012 0.00005 -0.00004 0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00132 -0.00134 -0.00048 -0.00040 0.00043 0.00049 -0.00032 -0.00025 -0.00040 -0.00045 0.00035 0.00030 0.00279 0.00265 0.00296 0.00282 0.00006 0.00004 0.00001 -0.00001 0.00005 0.00019 0.00008 0.00021 -0.00005 0.00001 -0.00007 -0.00001 -0.00010 -0.00010 -0.00023 -0.00023 0.00011 0.00012 0.00011 0.00012 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00010 -0.00010 0.00015 0.00009 0.00007 0.00000 0.00005 -0.00009 0.00015 0.00002 -0.00012 -0.00012 0.00001 0.00002 -0.00012 -0.00007 -0.00013 -0.00007 2.62817 2.68977 2.50857 2.44164 2.42966 2.43978 2.43698 2.63733 2.64343 2.80770 2.80040 2.69776 2.68269 2.65633 2.65557 2.06570 2.67019 2.65026 2.06555 2.64967 2.66253 2.06538 2.06055 2.67435 2.06226 2.64253 2.06569 2.06006 2.12603 2.09850 2.10676 2.07792 2.17768 2.03604 2.06900 2.17406 2.05174 2.05738 2.05776 2.15179 2.07354 2.13355 2.03895 2.11068 2.07228 2.10158 2.10933 2.07707 2.08265 2.12347 2.10590 2.08530 2.09194 2.10302 2.04228 2.13230 2.08005 2.08401 2.11913 2.09360 2.00764 2.18168 2.03734 2.10236 2.14336 2.11624 2.10308 2.06387 2.10877 1.99391 2.18047 -2.87105 0.28600 0.98408 -2.26843 3.13491 -0.03019 -0.01238 3.10570 3.13227 -0.00046 -0.00360 -3.13633 2.59270 -0.54775 -0.57986 2.56287 3.12937 -0.01458 -0.01343 3.12580 -0.00997 3.13044 3.11688 -0.02590 3.12767 -0.00415 0.00167 -3.13015 -3.11087 0.03087 0.03185 -3.10959 3.12515 -0.01403 -0.01660 3.12741 3.13440 -0.00651 -0.00961 3.13266 0.01569 -3.12660 -3.13571 0.00519 3.04700 -0.06858 0.02218 -3.09341 -3.04362 0.08161 -0.01494 3.11028 -0.00139 3.14088 -3.12620 0.01608 0.01061 -3.14084 -3.13165 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.008273 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413525e-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 1 1 2 3 4 5 6 7 7 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 10 15 7 8 8 9 9 17 20 11 13 11 14 12 13 21 16 16 22 17 18 23 24 19 25 20 26 27 1.3909 1.4234 1.3275 1.2921 1.2858 1.2911 1.2896 1.3956 1.3989 1.4858 1.482 1.4276 1.4196 1.4057 1.4053 1.0931 1.413 1.4025 1.093 1.4022 1.4089 1.093 1.0904 1.4152 1.0913 1.3983 1.0931 1.0901 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 10 2 2 17 3 3 4 5 5 6 1 1 11 8 8 10 11 11 13 9 9 12 10 10 16 1 1 17 13 13 14 7 7 15 15 15 19 18 18 20 7 7 19 1 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 17 17 17 18 18 18 19 19 19 20 20 20 15 17 20 20 4 11 11 6 13 13 11 14 14 10 12 12 13 21 21 12 16 16 16 22 22 17 18 18 14 23 23 15 24 24 19 25 25 20 26 26 19 27 27 121.7903 120.2393 120.7067 119.0533 124.769 116.6626 118.5418 124.567 117.5544 117.8785 117.899 123.2865 118.8087 122.2339 116.8306 120.9354 118.7254 120.4177 120.8569 119.0034 119.3234 121.6731 120.6561 119.4786 119.863 120.4823 117.0224 122.1749 119.175 119.4061 121.4188 119.9557 115.034 124.995 116.7271 120.4636 122.8024 121.2539 120.4964 118.2497 120.8238 114.2396 124.9344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 10 10 2 2 20 20 2 2 17 17 3 3 4 4 5 5 6 6 1 1 14 14 1 1 11 11 8 8 10 10 11 11 21 21 9 9 12 12 10 10 22 22 1 1 18 18 1 1 17 17 15 15 25 25 18 18 26 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 10 10 15 15 17 17 17 17 20 20 20 20 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 14 17 18 15 24 15 24 19 27 19 27 10 12 10 12 12 16 12 16 8 12 8 12 16 22 16 22 13 21 13 21 9 16 9 16 14 23 14 23 13 23 13 23 7 24 7 24 19 25 19 25 20 26 20 26 7 27 7 -164.4236 16.4635 56.4111 -129.9489 179.5928 -1.7578 -0.6912 177.9582 179.4887 -0.0009 -0.226 -179.7156 148.391 -31.536 -33.3931 146.6799 179.2964 -0.8379 -0.77 179.0956 -0.5742 179.3499 178.5795 -1.4964 179.2054 -0.2386 0.1001 -179.3438 -178.234 1.7749 1.838 -178.1531 179.0517 -0.8107 -0.9573 179.1804 179.5866 -0.3744 -0.5515 179.4875 0.9008 -179.139 -179.6574 0.3028 174.5717 -3.9345 1.2668 -177.2393 -174.389 4.6807 -0.8649 178.2048 -0.0727 179.9662 -179.1187 0.9202 0.6149 -179.9528 -179.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.13419999999985 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727184 0.000000 3.964281 8.275627 0.000000 2.380078 6.806713 2.166043 0.000000 6.284023 8.402200 6.200443 7.020890 0.000000 6.258760 9.291586 4.826705 6.219248 2.166655 0.000000 3.704444 1.234655 7.447575 5.827137 8.107580 8.840404 0.000000 2.751371 7.170774 1.218261 1.214403 6.028036 5.055644 6.289525 0.000000 5.620990 8.316135 5.035001 6.030708 1.218561 1.216957 7.903288 4.967605 0.000000 1.366709 5.196768 3.594923 2.790113 4.926741 4.945050 4.366085 2.529283 4.259404 0.000000 2.336706 6.464473 2.296509 2.305973 4.720266 4.132239 5.669332 1.476847 3.770550 1.419170 0.000000 3.631937 7.318583 2.708834 3.562980 3.563912 2.730513 6.658657 2.482663 2.485583 2.434592 1.403040 0.000000 4.143884 7.107908 4.105090 4.721034 2.302884 2.305342 6.585668 3.764301 1.477374 2.782099 2.418012 1.397656 0.000000 2.462103 4.924608 4.755031 4.195315 4.109252 4.726189 4.286261 3.819698 3.765975 1.408221 2.459314 2.827058 2.422584 0.000000 1.405355 3.534780 5.339242 3.618788 7.016400 7.326904 2.404044 4.129807 6.541661 2.417729 3.650163 4.839510 5.088347 2.924673 0.000000 3.697405 5.995979 4.954851 4.980948 2.724088 3.575793 5.519695 4.294883 2.493229 2.413247 2.818124 2.448821 1.413346 1.386011 4.304098 0.000000 2.450673 2.280614 6.105428 4.611154 6.986683 7.544701 1.389800 4.958698 6.665075 3.009544 4.287325 5.286057 5.300464 3.075270 1.395743 4.350426 0.000000 2.356049 4.072353 6.112192 4.153852 8.138622 8.433378 2.837734 4.904995 7.667609 3.530943 4.657047 5.905791 6.215729 4.059614 1.394607 5.431610 2.453082 0.000000 3.630007 3.554600 7.449723 5.467479 9.112745 9.605640 2.430719 6.242503 8.759706 4.730426 5.947230 7.154992 7.335806 5.028131 2.378570 6.397610 2.786235 1.399638 0.000000 4.141105 2.289526 8.020543 6.169144 9.091176 9.776651 1.396100 6.820949 8.854495 5.054940 6.358644 7.466315 7.485399 5.111971 2.740921 6.426650 2.395074 2.427445 1.390723 0.000000 4.512584 8.330769 2.396488 3.895086 3.920520 2.439784 7.673162 2.692460 2.713916 3.440553 2.176925 1.106270 2.181104 3.933314 5.798562 3.453617 6.288971 6.817307 8.107719 8.469133 0.000000 2.754981 4.160647 5.727329 4.876258 4.773498 5.689673 3.561592 4.704467 4.643264 2.177936 3.451063 3.919927 3.415572 1.093007 2.664762 2.151520 2.578889 3.691666 4.420148 4.359013 5.026173 0.000000 4.619207 6.194923 6.025884 6.065735 2.402531 3.897675 5.872492 5.394591 2.690799 3.420508 3.917991 3.434891 2.173877 2.167815 5.010460 1.100237 4.870499 6.095423 6.913152 6.809381 4.347412 2.497597 0.000000 2.754364 2.525628 5.884211 4.719324 6.339506 6.917213 2.129649 4.838668 6.042280 2.883137 4.029379 4.840686 4.761201 2.789950 2.194442 3.862677 1.094557 3.454817 3.879795 3.375471 5.824170 2.470190 4.353059 0.000000 2.566213 5.161825 5.864775 3.862616 8.397094 8.509811 3.927173 4.706873 7.837916 3.752429 4.664307 5.941062 6.395273 4.464565 2.167904 5.768781 3.436863 1.089675 2.184937 3.425989 6.761179 4.268371 6.507683 4.354375 0.000000 4.514798 4.434890 8.198721 6.145566 10.049158 10.522924 3.412686 7.009234 9.692721 5.659185 6.820853 8.052564 8.270731 5.990664 3.381148 7.348304 3.880666 2.164481 1.094727 2.148927 8.976993 5.379734 7.851838 4.973865 2.526950 0.000000 5.236481 2.518052 9.101357 7.232040 9.994287 10.782507 2.123961 7.906096 9.826855 6.129025 7.443241 8.528362 8.490073 6.101665 3.836292 7.376420 3.367914 3.432764 2.181322 1.096034 9.540456 5.275683 7.669549 4.245887 4.352867 2.508322 0.000000 0.5723151 0.1895927 0.1510303 -18.77280 -14.24284 -14.24204 -14.17507 -10.04110 -10.01975 -10.00200 -9.99668 -9.97666 -9.97343 -9.97308 -9.97038 -9.96716 -9.95765 -9.94554 -1.19384 -1.19339 -1.09722 -1.06424 -1.02469 -1.02286 -0.86981 -0.85942 -0.79712 -0.77092 -0.75677 -0.75252 -0.68715 -0.68244 -0.63861 -0.62360 -0.59971 -0.56750 -0.54577 -0.52575 -0.52251 -0.51638 -0.51295 -0.50256 -0.49797 -0.49416 -0.47032 -0.46274 -0.45892 -0.44974 -0.44602 -0.43388 -0.42852 -0.42543 -0.39738 -0.39099 -0.38274 -0.37259 -0.35634 -0.33087 -0.30089 -0.29282 -0.29072 -0.28992 -0.28007 -0.27373 -0.26194 -0.25952 -0.24774 -0.23142 -0.21736 -0.14380 -0.13995 -0.09829 -0.09165 -0.07418 -0.05760 0.00828 0.03447 0.04461 0.05859 0.07010 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31.30533 31.33263 31.35603 41.45101 41.46571 41.52560 41.54582 41.57695 41.59099 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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|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|V|V|V|V|V|V|V|V|V -18.86244 -18.81568 -18.81565 -18.81182 -18.81122 -18.77280 -14.24284 -14.24204 -14.17507 -10.04110 -10.01975 -10.00200 -9.99668 -9.97666 -9.97343 -9.97308 -9.97038 -9.96716 -9.95765 -9.94554 -1.19384 -1.19339 -1.09722 -1.06424 -1.02469 -1.02286 -0.86981 -0.85942 -0.79712 -0.77092 -0.75677 -0.75252 -0.68715 -0.68244 -0.63861 -0.62360 -0.59971 -0.56750 -0.54577 -0.52575 -0.52251 -0.51638 -0.51295 -0.50256 -0.49797 -0.49416 -0.47032 -0.46274 -0.45892 -0.44974 -0.44602 -0.43388 -0.42852 -0.42543 -0.39738 -0.39099 -0.38274 -0.37259 -0.35634 -0.33087 -0.30089 -0.29282 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27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85929 0.94755 0.89884 0.97598 1.20516 1.28033 0.13508 0.35298 0.44473 1.13255 0.85906 0.96977 0.95746 1.33224 1.01961 1.00745 0.44172 0.30152 0.27572 1.13260 0.85892 0.98245 0.90706 1.08543 1.21378 1.05137 0.25810 0.33270 0.34978 1.13262 0.85886 0.98673 0.90525 0.96609 1.34999 1.02979 0.17743 0.38937 0.34232 1.13260 0.85892 0.98281 0.90513 1.37027 0.93186 1.04807 0.42485 0.16812 0.35303 1.13260 0.85892 0.98346 0.90605 1.14626 1.15971 1.04324 0.29059 0.30037 0.34800 1.15936 0.83080 0.87792 0.58643 1.03781 1.00419 1.00207 0.11793 0.19530 0.11612 1.15947 0.83053 0.90002 0.55078 0.97669 1.02010 0.99560 0.05551 0.19491 0.28502 1.15948 0.83052 0.90086 0.55263 1.02432 0.97680 0.98846 0.17628 0.06482 0.29133 1.17441 0.81387 0.78189 0.28862 0.79397 0.95384 0.80414 -0.05956 0.03242 0.16946 1.17427 0.81385 0.75557 0.41122 0.93943 0.79733 0.87218 -0.17178 -0.02663 0.22677 1.17436 0.81395 0.75452 0.60683 0.94982 0.94710 0.72405 0.18893 0.15668 0.18395 1.17432 0.81395 0.76472 0.36638 0.80595 0.93389 0.85963 -0.07397 -0.28118 0.22919 1.17427 0.81409 0.74943 0.52486 0.95035 0.90932 0.79886 0.08443 0.02136 0.24966 1.17440 0.81400 0.77676 0.29937 0.80341 0.83452 0.92264 -0.05370 0.08033 -0.02840 1.17440 0.81399 0.75722 0.58308 0.91715 0.97042 0.72391 0.09993 0.14347 0.19738 1.17421 0.81415 0.74971 0.48533 0.84730 0.87686 0.92094 0.13632 0.17149 0.17625 1.17428 0.81416 0.74972 0.52619 0.89389 0.86962 0.88936 0.02489 0.20786 0.20439 1.17438 0.81416 0.75987 0.50181 0.92820 0.82184 0.87401 0.07240 0.08720 0.10219 1.17431 0.81421 0.76006 0.47654 0.87418 0.88971 0.84936 0.13381 0.17116 0.10392 0.49128 0.17506 0.50888 0.19777 0.50199 0.20371 0.50375 0.17677 0.50847 0.20491 0.51050 0.24461 0.50493 0.21097 4.7153 1.7338 -2.8507 5.7764 -125.9725 -133.8935 -113.0163 -1.2554 -11.8514 -5.3392 -1.6784 -9.5994 11.2778 -1.2554 -11.8514 -5.3392 225.3553 22.9118 5.7958 5.3674 -48.1282 -56.0768 -18.8307 -26.2869 -9.0855 -20.4874 -6463.3729 -2107.1098 -419.7473 -38.9786 -301.6879 -287.4133 -186.0838 -128.1630 -152.0448 -1548.8769 -1111.4079 -397.9309 -117.6047 -77.8050 -143.0248 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 0 270.13419999999985 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812923 0.000000 4.055501 8.085783 0.000000 2.696095 7.294717 2.284175 0.000000 6.398502 8.546623 6.326122 7.094348 0.000000 6.381129 9.409698 4.898512 6.184842 2.284536 0.000000 3.725393 1.327470 7.329149 6.264460 8.194091 8.931648 0.000000 2.870999 7.249560 1.292092 1.285754 6.088129 5.047928 6.366582 0.000000 5.686786 8.406236 5.094508 6.015458 1.291077 1.289562 7.946810 4.949859 0.000000 1.390875 5.330379 3.627448 2.940198 5.025310 5.032259 4.431422 2.551084 4.297220 0.000000 2.414657 6.539961 2.366421 2.384576 4.791622 4.172695 5.715026 1.485772 3.772440 1.427552 0.000000 3.711354 7.382356 2.779918 3.562963 3.640747 2.767854 6.696486 2.463480 2.488111 2.465147 1.405668 0.000000 4.204888 7.206238 4.165974 4.744072 2.373501 2.376270 6.631775 3.756883 1.482020 2.815203 2.418550 1.405258 0.000000 2.473282 5.120741 4.780222 4.322624 4.174544 4.803783 4.378934 3.832282 3.781519 1.419606 2.450782 2.834693 2.428069 0.000000 1.423437 3.635739 5.400752 4.012391 7.098382 7.437675 2.422375 4.266044 6.587788 2.459003 3.726298 4.909047 5.133061 2.940059 0.000000 3.743170 6.164782 5.004474 5.065499 2.772683 3.651993 5.599493 4.307595 2.498802 2.452046 2.822972 2.460988 1.412988 1.402473 4.335880 0.000000 2.452990 2.361310 5.966264 4.999362 7.129125 7.664169 1.395577 5.003230 6.746575 3.082109 4.327001 5.334477 5.378404 3.208512 1.402164 4.475598 0.000000 2.415275 4.176908 6.365835 4.594987 8.149887 8.536095 2.849443 5.156118 7.677858 3.563378 4.779579 6.000634 6.231515 3.996064 1.408913 5.385962 2.460702 0.000000 3.693727 3.645264 7.658479 5.951570 9.093769 9.690892 2.432463 6.488961 8.750244 4.773982 6.064080 7.238197 7.338771 4.977855 2.404472 6.345951 2.793195 1.415246 0.000000 4.194896 2.369727 8.069541 6.657758 9.108382 9.860210 1.398895 6.996086 8.863020 5.116838 6.447498 7.529068 7.505298 5.130628 2.775106 6.432177 2.408459 2.451892 1.398333 0.000000 4.587184 8.342739 2.488565 3.838557 3.988362 2.447245 7.680158 2.657714 2.708284 3.456495 2.174098 1.093109 2.178384 3.927689 5.861952 3.451901 6.302034 6.933801 8.207879 8.525086 0.000000 2.729025 4.426706 5.741386 5.027469 4.831506 5.772675 3.681855 4.721486 4.661574 2.176512 3.442187 3.927737 3.421336 1.093047 2.639354 2.165248 2.751665 3.538687 4.290752 4.346601 5.020721 0.000000 4.648481 6.392780 6.066032 6.140031 2.429311 3.976383 5.958997 5.399506 2.696951 3.450763 3.915517 3.440463 2.169699 2.181646 5.022224 1.092951 5.010704 5.996287 6.802862 6.782275 4.340463 2.516527 0.000000 2.770660 2.530721 5.621430 5.085648 6.600361 7.095888 2.103442 4.829590 6.212688 3.013509 4.075143 4.917538 4.924292 3.065702 2.215563 4.126745 1.090399 3.473337 3.880832 3.364398 5.840124 2.824658 4.662279 0.000000 2.630888 5.267803 6.276533 4.267264 8.382102 8.614444 3.940393 5.024882 7.836081 3.766431 4.811387 6.054834 6.399390 4.352062 2.176008 5.681895 3.444260 1.091298 2.206185 3.453510 6.919124 4.048342 6.351463 4.378981 0.000000 4.590680 4.511448 8.504003 6.642554 9.988245 10.601102 3.407912 7.307685 9.661708 5.699194 6.957601 8.147089 8.258049 5.907759 3.408833 7.258979 3.885726 2.183580 1.093119 2.144111 9.103284 5.200351 7.683784 4.972319 2.561353 0.000000 5.281784 2.528616 9.120779 7.727670 9.964627 10.828698 2.097020 8.069160 9.796806 6.175311 7.512571 8.563783 8.477573 6.100679 3.862288 7.352003 3.357565 3.467748 2.211238 1.090139 9.567459 5.250395 7.609359 4.196809 4.399426 2.540921 0.000000 0.5368711 0.1833090 0.1490681 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= 207 207 207 207 207 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 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= 9045 NPrTT= 48027 LenC2= 7679 LenP2D= 25286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.87925384066 -1036.90332150075 -0.024067660085 -1034.66948959252 2.233831908226 -1037.07071120574 -2.401221613221 -1036.80575914516 0.264952060582 -1037.40756621767 -0.601807072505 -1037.42224599207 -0.014679774402 -1037.43388066420 -0.011634672129 -1037.43568804285 -0.001807378654 -1037.43687149644 -0.001183453587 -1037.43694538207 -0.000073885636 -1037.43709822536 -0.000152843284 -1037.43738026682 -0.000282041457 -1037.43741656669 -0.000036299872 -1037.43741932167 -0.000002754978 -1037.43748365166 -0.000064329995 -1037.43748309651 0.000000555153 -1037.43748385290 -0.000000756389 -1037.43748395879 -0.000000105892 -1037.43748402631 -0.000000067521 -1037.43748402925 -0.000000002944 -1037.43748403002 -0.000000000767 -1037.43748403007 -0.000000000053 -1037.43748403011 -0.000000000040 -1037.43748403008 0.000000000030 -1037.43748403 25 1.034685547116e+03 -5.381398824298e+03 1.832285064470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85513919e+00 6.82130933e-01 -1.12153846e+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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014575496 0.011084456 -0.000408949 0.015149654 0.067411183 0.079238345 -0.080035882 -0.059701211 0.015502572 0.088770432 -0.041671357 -0.014656402 -0.013447198 0.097800653 -0.001333364 -0.071245840 -0.068931545 0.007088365 -0.009495891 -0.050359615 -0.061509156 -0.013555463 0.071207123 -0.000181268 0.068049910 -0.023985636 -0.004615056 -0.004412037 -0.011409878 -0.000099990 -0.011113999 0.021372048 0.000835422 -0.010746682 -0.013261669 0.001092770 0.015808718 -0.000124094 -0.000939711 0.007400829 0.003183176 -0.001128722 -0.001006290 -0.001710333 -0.001287344 -0.013845232 0.011487030 0.000540043 -0.009929254 -0.009083216 -0.002576021 0.002932840 -0.006021225 -0.008284691 0.007040362 0.000318867 -0.004595249 0.014052131 -0.000691044 -0.007765372 0.006044991 0.005294006 -0.000618219 -0.000288531 -0.001108469 -0.000194380 0.000268983 -0.004539098 -0.000156713 0.006059328 0.002319639 0.000373639 -0.001614342 -0.000985003 0.000144314 0.000321764 0.001527125 0.001617773 -0.005738795 0.000578086 0.003917364 0.097800653 0.029487992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.47895570061 -1037.47899896913 -0.000043268518 -1037.47898927423 0.000009694901 -1037.47899956379 -0.000010289558 -1037.47899983276 -0.000000268972 -1037.47899993322 -0.000000100458 -1037.47899994309 -0.000000009872 -1037.47899994525 -0.000000002156 -1037.47899994534 -0.000000000098 -1037.47899994533 0.000000000010 -1037.47899994539 -0.000000000055 -1037.47899995 11 1.033138001346e+03 -5.323571209296e+03 1.804440884795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V -18.868924 -18.824070 -18.822141 -18.821523 -18.821434 -18.771560 -14.236043 -14.233418 -14.168231 -10.050420 -10.030780 -10.016435 -10.007958 -9.987380 -9.982002 -9.980840 -9.978885 -9.974598 -9.967925 -9.959558 -1.133910 -1.131663 -1.055698 -1.037445 -0.978008 -0.976785 -0.867330 -0.856274 -0.796066 -0.772103 -0.758976 -0.754128 -0.688855 -0.684635 -0.640932 -0.627405 -0.606794 -0.571095 -0.552181 -0.518081 -0.514789 -0.512505 -0.501978 -0.494559 -0.491605 -0.483235 -0.462676 -0.459028 -0.456159 -0.451762 -0.446249 -0.433781 -0.430809 -0.422985 -0.402138 -0.397194 -0.385610 -0.378104 -0.356329 -0.329591 -0.304213 -0.293970 -0.287739 -0.287574 -0.279170 -0.274233 -0.265601 -0.259520 -0.254648 -0.225169 -0.218715 -0.161126 -0.157598 -0.110744 -0.101245 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1.363444 1.398945 1.414835 1.525086 1.549612 1.622584 1.694307 1.738387 1.778300 22.186848 22.270733 22.432262 22.485185 22.525408 22.542949 22.578857 22.595310 22.641150 22.668757 22.712084 31.300405 31.330068 31.354687 41.426528 41.430452 41.501977 41.512830 41.527101 41.539964 29.114589 29.116545 29.116756 29.116586 29.116812 29.119165 22.047066 22.046749 22.046546 15.956295 15.956435 15.953348 15.954041 15.953167 15.954781 15.952912 15.954201 15.953881 15.955551 15.954632 2.495837 2.497044 2.549315 2.349439 2.822458 2.816206 1.697130 1.921968 1.925878 1.869091 1.874018 1.851239 2.009099 2.003353 1.881612 1.621211 1.667820 2.014304 2.031895 2.214263 1.596048 1.495454 1.526232 2.093549 1.693849 1.846808 2.312971 1.800371 1.596856 1.683307 1.452153 2.044582 1.919854 1.560021 1.765862 1.476821 1.536472 1.629050 1.721356 1.473948 1.350603 1.553765 2.425234 2.393139 2.374586 2.407038 1.900244 2.587868 2.467385 2.420400 2.009937 2.442447 2.569866 1.967558 1.623622 1.731834 2.104959 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4.859994 4.948355 5.080544 5.316813 5.363729 5.503353 57.409862 57.403818 57.404232 57.410262 57.405330 57.401667 57.396386 57.399486 57.397232 57.389608 57.384872 80.066730 80.066853 80.070612 105.851828 105.851081 105.845682 105.841758 105.839864 105.837924 1.033138001346D+03 PT5002.200S 2018-04-16T02:08:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N N C C C C C C C C C C C H H H H H H H -0.232201 -0.297097 -0.172191 -0.138455 -0.175670 -0.169190 0.072082 0.031362 0.034491 0.246954 0.207790 -0.500201 0.407111 -0.276631 0.376664 -0.380951 -0.352569 -0.354360 -0.136070 -0.247272 0.333660 0.293351 0.294303 0.319474 0.286625 0.244890 0.284102 0.00000 -18.77156 -14.23604 -14.23342 -14.16823 -10.05042 -10.03078 -10.01644 -10.00796 -9.98738 -9.98200 -9.98084 -9.97888 -9.97460 -9.96792 -9.95956 -1.13391 -1.13166 -1.05570 -1.03745 -0.97801 -0.97678 -0.86733 -0.85627 -0.79607 -0.77210 -0.75898 -0.75413 -0.68886 -0.68463 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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|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|V|V|V|V|V|V|V|V|V -18.86892 -18.82407 -18.82214 -18.82152 -18.82143 -18.77156 -14.23604 -14.23342 -14.16823 -10.05042 -10.03078 -10.01644 -10.00796 -9.98738 -9.98200 -9.98084 -9.97888 -9.97460 -9.96792 -9.95956 -1.13391 -1.13166 -1.05570 -1.03745 -0.97801 -0.97678 -0.86733 -0.85627 -0.79607 -0.77210 -0.75898 -0.75413 -0.68886 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85936 0.94327 0.90798 0.96178 1.19403 1.29406 0.14886 0.35668 0.44974 1.13276 0.85892 0.98119 0.97259 1.31543 1.03730 0.93070 0.46993 0.35333 0.27166 1.13279 0.85879 0.99396 0.93227 1.02972 1.25004 0.99890 0.29989 0.38147 0.30609 1.13280 0.85876 0.99667 0.92894 0.97047 1.28970 1.01532 0.26060 0.39428 0.31453 1.13277 0.85881 0.99278 0.92975 1.36439 0.87777 1.04102 0.44552 0.18510 0.36859 1.13277 0.85880 0.99336 0.93045 1.10664 1.14224 1.03355 0.30515 0.32532 0.36244 1.15945 0.83079 0.87242 0.63645 1.02005 0.99531 0.98371 0.11589 0.23775 0.10032 1.15965 0.83050 0.89278 0.64936 0.95922 0.99229 0.95971 0.16092 0.18015 0.20421 1.15966 0.83047 0.89442 0.64318 0.99480 0.95134 0.96524 0.16438 0.06648 0.30801 1.17445 0.81390 0.77917 0.31264 0.78351 0.94099 0.80483 -0.05139 0.04631 0.17078 1.17431 0.81389 0.75774 0.40416 0.93747 0.78085 0.87213 -0.17780 -0.06659 0.21440 1.17436 0.81395 0.75687 0.60369 0.94587 0.94043 0.73354 0.17087 0.15066 0.18402 1.17436 0.81399 0.76560 0.36614 0.80017 0.92864 0.85751 -0.10002 -0.25649 0.21833 1.17431 0.81410 0.75048 0.53725 0.94534 0.90252 0.79207 0.08727 0.02288 0.24959 1.17443 0.81403 0.77488 0.32133 0.79555 0.81624 0.93068 -0.02843 0.10762 -0.06608 1.17440 0.81401 0.75840 0.57927 0.90778 0.97053 0.72831 0.10305 0.14216 0.19560 1.17427 0.81415 0.75439 0.49182 0.84410 0.85090 0.93041 0.12707 0.16875 0.16704 1.17433 0.81418 0.75161 0.53571 0.88055 0.85101 0.90109 0.03301 0.20097 0.19366 1.17440 0.81418 0.76008 0.50752 0.91469 0.80822 0.89254 0.08121 0.10802 0.07943 1.17436 0.81422 0.76472 0.47917 0.87281 0.87746 0.84783 0.13090 0.17823 0.08097 0.49641 0.16906 0.50892 0.20463 0.50377 0.19730 0.50399 0.17820 0.50705 0.20707 0.51012 0.24205 0.50640 0.20331 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 O O O O O N N N C C C C C C C C C C C H H H H H H H -0.248032 -0.323804 -0.183920 -0.162057 -0.196491 -0.190723 0.047858 0.011194 0.022029 0.224819 0.289442 -0.474285 0.431763 -0.275802 0.359744 -0.373505 -0.322883 -0.336115 -0.140303 -0.220655 0.334531 0.286455 0.298930 0.317804 0.285885 0.247827 0.290291 0.00000 2.03508264e+00 7.75334934e-01 -1.45216705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1727 1.9707 -3.6910 6.6531 -125.9719 -134.7033 -116.1391 1.1658 -12.9992 -5.7937 -0.3671 -9.0986 9.4657 1.1658 -12.9992 -5.7937 235.5117 32.9381 -5.1023 11.0205 -48.3409 -70.0813 -18.7948 -20.4822 -13.0375 -31.2043 -6604.8102 -2149.2715 -530.6247 25.1074 -361.7541 -282.6124 -133.9247 -178.5717 -129.0422 -1542.3190 -1168.4789 -443.5796 -105.9960 -64.4436 -162.4019 0 -1037.4789999 7.003E-9 2.657E-5 -0.2729411,-6.7645671,7.0375082,0.8667686,-9.6645593,-4.3074692 C01 [X(C11H7N3O6)] 2.0350826 0.7753349 -1.4521671 @ -0.000038898 0.000033309 0.000031607 0.000001337 0.000021025 0.000036530 0.000009305 0.000051709 -0.000018893 -0.000009307 0.000066292 0.000020159 -0.000000493 -0.000017080 0.000000645 -0.000014609 -0.000014104 0.000001742 0.000034270 -0.000014513 -0.000063164 0.000002070 -0.000053091 -0.000006144 0.000063796 0.000008433 0.000005347 0.000044603 -0.000018701 -0.000015952 0.000001587 -0.000061066 0.000004474 0.000051537 0.000022766 -0.000005407 -0.000108086 0.000016835 0.000007465 -0.000017329 0.000005964 0.000013686 -0.000018847 -0.000027425 -0.000002895 0.000041875 -0.000010104 -0.000003433 -0.000026398 -0.000015735 -0.000011184 0.000026532 0.000015366 -0.000007392 -0.000000372 -0.000012618 -0.000021180 -0.000028917 0.000012084 0.000038705 -0.000006263 -0.000013704 -0.000000443 0.000003037 -0.000000794 0.000000981 -0.000003066 0.000000441 0.000003824 -0.000000721 0.000004544 0.000000897 -0.000006933 -0.000001435 -0.000001879 -0.000003351 0.000002909 -0.000000273 0.000003640 -0.000001304 -0.000007822 270.13419999999985 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000286877 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H7N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.13419999999985 0 1 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17020.inp" -scrdir="/scratch/" chk=000286877-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 000286877 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000128 0.000042 0.045895 0.015422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.664940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.5132710794 214 508 214 71 71 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 0 270.13419999999985 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812923 0.000000 4.055501 8.085783 0.000000 2.696094 7.294717 2.284175 0.000000 6.398502 8.546624 6.326123 7.094349 0.000000 6.381129 9.409699 4.898512 6.184843 2.284536 0.000000 3.725394 1.327470 7.329149 6.264460 8.194091 8.931648 0.000000 2.870999 7.249560 1.292092 1.285755 6.088129 5.047928 6.366581 0.000000 5.686785 8.406236 5.094508 6.015458 1.291078 1.289562 7.946809 4.949859 0.000000 1.390874 5.330380 3.627448 2.940198 5.025311 5.032259 4.431422 2.551084 4.297221 0.000000 2.414657 6.539961 2.366421 2.384576 4.791623 4.172696 5.715026 1.485772 3.772440 1.427552 0.000000 3.711354 7.382357 2.779918 3.562963 3.640748 2.767854 6.696486 2.463481 2.488111 2.465147 1.405669 0.000000 4.204887 7.206238 4.165974 4.744072 2.373502 2.376271 6.631774 3.756883 1.482020 2.815203 2.418550 1.405258 0.000000 2.473282 5.120741 4.780222 4.322624 4.174544 4.803784 4.378934 3.832282 3.781519 1.419606 2.450782 2.834693 2.428068 0.000000 1.423437 3.635739 5.400753 4.012392 7.098383 7.437675 2.422375 4.266044 6.587788 2.459003 3.726298 4.909048 5.133061 2.940059 0.000000 3.743170 6.164782 5.004474 5.065499 2.772683 3.651993 5.599494 4.307596 2.498802 2.452047 2.822973 2.460988 1.412987 1.402474 4.335880 0.000000 2.452990 2.361311 5.966264 4.999362 7.129125 7.664170 1.395576 5.003229 6.746575 3.082109 4.327000 5.334477 5.378404 3.208512 1.402164 4.475599 0.000000 2.415275 4.176909 6.365835 4.594987 8.149887 8.536096 2.849443 5.156118 7.677858 3.563378 4.779578 6.000634 6.231514 3.996064 1.408912 5.385962 2.460702 0.000000 3.693728 3.645264 7.658480 5.951571 9.093769 9.690892 2.432463 6.488962 8.750244 4.773982 6.064080 7.238198 7.338771 4.977855 2.404472 6.345952 2.793195 1.415247 0.000000 4.194897 2.369727 8.069541 6.657758 9.108382 9.860210 1.398895 6.996086 8.863019 5.116838 6.447498 7.529068 7.505298 5.130628 2.775106 6.432177 2.408458 2.451893 1.398334 0.000000 4.587184 8.342739 2.488564 3.838558 3.988362 2.447245 7.680158 2.657714 2.708284 3.456496 2.174098 1.093109 2.178384 3.927689 5.861952 3.451902 6.302034 6.933801 8.207879 8.525086 0.000000 2.729025 4.426707 5.741386 5.027469 4.831506 5.772675 3.681856 4.721486 4.661574 2.176513 3.442187 3.927738 3.421336 1.093047 2.639354 2.165248 2.751666 3.538687 4.290753 4.346601 5.020721 0.000000 4.648481 6.392780 6.066032 6.140032 2.429311 3.976383 5.958997 5.399506 2.696951 3.450764 3.915518 3.440463 2.169700 2.181646 5.022224 1.092951 5.010705 5.996287 6.802863 6.782275 4.340464 2.516528 0.000000 2.770660 2.530721 5.621430 5.085647 6.600361 7.095888 2.103442 4.829589 6.212688 3.013509 4.075142 4.917538 4.924292 3.065702 2.215563 4.126746 1.090399 3.473337 3.880832 3.364398 5.840123 2.824658 4.662279 0.000000 2.630888 5.267803 6.276534 4.267265 8.382102 8.614444 3.940393 5.024882 7.836081 3.766430 4.811387 6.054835 6.399390 4.352062 2.176007 5.681895 3.444260 1.091298 2.206185 3.453510 6.919125 4.048341 6.351463 4.378981 0.000000 4.590680 4.511448 8.504004 6.642554 9.988245 10.601103 3.407913 7.307685 9.661708 5.699194 6.957601 8.147090 8.258049 5.907759 3.408833 7.258980 3.885726 2.183581 1.093119 2.144112 9.103284 5.200351 7.683784 4.972319 2.561353 0.000000 5.281784 2.528615 9.120779 7.727669 9.964627 10.828698 2.097020 8.069160 9.796806 6.175310 7.512570 8.563783 8.477573 6.100679 3.862288 7.352003 3.357564 3.467748 2.211237 1.090139 9.567459 5.250395 7.609359 4.196809 4.399425 2.540920 0.000000 C11H7N3O6 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 0 270.13419999999985 AuxInfo=1/0/N:19,18,16,14,20,12,17,13,15,11,10,7,9,8,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:27OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2;s3s4;s5s6;s1;s8s10;s11;s9s12;s10;s1;s13s14;s7s15;s15;s18;s7s19;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5368711 0.1833090 0.1490681 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= 9045 NPrTT= 48027 LenC2= 7679 LenP2D= 25286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.86991022649 -1036.87156344086 -0.001653214380 -1034.48741162089 2.384151819976 -1035.48852245019 -1.001110829302 -1037.35739191431 -1.868869464118 -1036.91133056910 0.446061345208 -1037.37547889350 -0.464148324400 -1037.33537831201 0.040100581496 -1037.46971457888 -0.134336266872 -1037.47727395291 -0.007559374034 -1037.47852019375 -0.001246240835 -1037.47906675813 -0.000546564380 -1037.47909691639 -0.000030158265 -1037.47909949441 -0.000002578016 -1037.47903076924 0.000068725169 -1037.47900164793 0.000029121311 -1037.47903080789 -0.000029159964 -1037.47903252959 -0.000001721697 -1037.47903264085 -0.000000111263 -1037.47903273623 -0.000000095377 -1037.47903274730 -0.000000011075 -1037.47903274791 -0.000000000602 -1037.47903274839 -0.000000000481 -1037.47903274844 -0.000000000050 -1037.47903274845 -0.000000000009 -1037.47903275 25 1.033137881355e+03 -5.323571078741e+03 1.804440893558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 402653184 MDV= 137867762 LenX= 137867762 LenY= 137821525 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= 23005 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603875. 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= 23005 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= 1.21D-14 1.19D-09 XBig12= 8.12D+02 1.55D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 9.78D+02 7.89D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 2.57D+00 1.24D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 3.34D-03 5.89D-03. 78 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 1.07D-06 9.27D-05. 26 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 9.28D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 2.19D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 431 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.508 0.004 175.894 16.720 -11.799 111.192 526.898 22.116 462.721 68.655 -70.132 295.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.700S 2018-04-16T02:15:34.000+02:00 -18.86892 -18.82407 -18.82214 -18.82152 -18.82144 -18.77156 -14.23604 -14.23342 -14.16823 -10.05042 -10.03078 -10.01643 -10.00796 -9.98738 -9.98200 -9.98085 -9.97889 -9.97460 -9.96793 -9.95956 -1.13391 -1.13166 -1.05569 -1.03745 -0.97801 -0.97678 -0.86734 -0.85628 -0.79606 -0.77210 -0.75898 -0.75413 -0.68886 -0.68463 -0.64093 -0.62741 -0.60680 -0.57109 -0.55218 -0.51808 -0.51479 -0.51250 -0.50198 -0.49456 -0.49160 -0.48323 -0.46267 -0.45903 -0.45616 -0.45176 -0.44625 -0.43378 -0.43081 -0.42299 -0.40214 -0.39719 -0.38561 -0.37810 -0.35633 -0.32959 -0.30421 -0.29397 -0.28774 -0.28757 -0.27917 -0.27423 -0.26560 -0.25952 -0.25465 -0.22517 -0.21872 -0.16112 -0.15760 -0.11075 -0.10124 -0.09056 -0.07223 -0.00922 0.01948 0.02527 0.04281 0.05137 0.06789 0.07684 0.08745 0.09844 0.10879 0.11105 0.11269 0.11552 0.12982 0.13008 0.13406 0.14563 0.16357 0.17126 0.18057 0.18815 0.19896 0.21196 0.21880 0.23085 0.23312 0.24276 0.25683 0.26311 0.26798 0.27811 0.28272 0.29062 0.29700 0.30429 0.30689 0.31669 0.32179 0.32676 0.32994 0.34077 0.34196 0.34603 0.35706 0.35751 0.36372 0.37069 0.37445 0.37919 0.40556 0.42135 0.42827 0.45555 0.46369 0.47705 0.48680 0.49345 0.50734 0.51482 0.52422 0.53453 0.53917 0.54912 0.55298 0.56887 0.57038 0.57815 0.58969 0.59668 0.60313 0.61804 0.62748 0.65222 0.65830 0.66317 0.68172 0.68790 0.69753 0.71972 0.74236 0.75145 0.78457 0.79996 0.80517 0.81872 0.83354 0.84121 0.85481 0.87601 0.88393 0.89019 0.91323 0.91831 0.93267 0.94504 0.96823 0.97948 1.02855 1.04815 1.07252 1.08163 1.15184 1.18006 1.18906 1.24813 1.26024 1.30437 1.33446 1.36342 1.39892 1.41486 1.52507 1.54963 1.62260 1.69431 1.73839 1.77829 22.18684 22.27073 22.43226 22.48518 22.52540 22.54295 22.57886 22.59531 22.64115 22.66876 22.71208 31.30041 31.33007 31.35469 41.42653 41.43045 41.50198 41.51283 41.52710 41.53997 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 O O O O O N N N C C C C C C C C C C C H H H H H H H -0.248010 -0.323791 -0.183927 -0.162061 -0.196475 -0.190721 0.047766 0.011174 0.022042 0.224739 0.289528 -0.474414 0.431768 -0.275815 0.359686 -0.373511 -0.322822 -0.336045 -0.140420 -0.220581 0.334572 0.286488 0.298951 0.317866 0.285860 0.247851 0.290303 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 18 19 20 O O O O O O N N N C C C C C C C C C C C -0.248010 -0.323791 -0.183927 -0.162061 -0.196475 -0.190721 0.047766 0.011174 0.022042 0.224739 0.289528 -0.139842 0.431768 0.010673 0.359686 -0.074560 -0.004956 -0.050185 0.107431 0.069723 0.00000 -2.04986317e+00 -3.43103903e-01 -1.59125386e+00 2.63508376e+02 4.30630197e-03 1.75893520e+02 1.67198836e+01 -1.17988415e+01 1.11192446e+02 -4.0195 -2.3041 0.0003 0.0007 0.0008 6.8512 17.5304 28.2175 40.5606 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 17.4009 28.1760 40.5599 52.3327 57.5454 99.5033 143.8080 149.2486 174.9022 201.3271 229.8200 273.2665 305.3404 314.2197 344.4284 384.4151 428.2181 447.9901 484.0018 488.4512 514.6443 525.7768 543.0550 571.3474 615.9204 640.0526 655.5093 666.8904 678.1606 711.0420 719.4461 747.6389 757.0340 780.3789 798.3779 835.2527 853.3485 869.7356 879.5054 952.9764 958.1907 960.5901 990.2106 993.3623 1054.6493 1075.8119 1111.8210 1130.3744 1146.1207 1162.2765 1202.7047 1215.3921 1229.2110 1253.5255 1271.1970 1278.1281 1293.5265 1362.0714 1376.7057 1401.1476 1420.8962 1426.4931 1465.5304 1468.4154 1536.4163 1590.1068 1605.8400 1610.2488 3170.0669 3174.9999 3188.2906 3190.2483 3200.9224 3209.8562 3221.1727 6.1154 7.9059 14.3079 9.3742 14.9320 7.8197 12.5660 6.0093 8.2442 5.0050 6.5025 8.0759 8.7684 10.7906 10.6784 7.6338 4.4143 3.2327 5.5985 5.6207 5.5457 7.8324 7.9724 5.4803 7.6990 7.2804 5.0347 2.9482 5.8436 6.3523 7.2477 4.6350 10.6340 1.4473 6.9815 1.5570 1.4960 1.4414 7.4776 1.5086 3.0138 1.3369 1.3713 5.7721 2.2432 1.5817 3.8670 2.3769 1.3085 1.1884 10.0581 8.7988 4.3126 1.5315 5.4465 4.3119 1.4989 6.5098 11.8424 8.4326 2.4665 5.7789 2.8563 3.1195 6.2557 9.0465 6.8112 6.6801 1.0893 1.0898 1.0929 1.0963 1.0959 1.0938 1.0978 0.0011 0.0037 0.0139 0.0151 0.0291 0.0456 0.1531 0.0789 0.1486 0.1195 0.2024 0.3553 0.4817 0.6277 0.7464 0.6646 0.4769 0.3823 0.7727 0.7901 0.8654 1.2757 1.3852 1.0540 1.7208 1.7573 1.2746 0.7725 1.5834 1.8922 2.2103 1.5265 3.5907 0.5193 2.6219 0.6400 0.6419 0.6424 3.4079 0.8072 1.6303 0.7268 0.7922 3.3558 1.4700 1.0786 2.8164 1.7894 1.0127 0.9458 8.5721 7.6579 3.8392 1.4179 5.1855 4.1502 1.4777 7.1157 13.2243 9.7540 2.9340 6.9284 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