Gaussian 09 GINC-KIMIK2030 CBGUSER 000210677 EM64L-G09RevD.01 20-Nov-2017 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 269.15780959999984 0 1 AuxInfo=1/0/N:17,16,18,19,14,13,12,11,15,9,8,7,10,20,1,2,3,6,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s4s6s8;s9;s7;s8;s9;s11;s12;s13s16;s14;s15s18;s1s2s3s15;s6;s11;s12;s14;s13;s16;s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15337.inp" -scrdir="/scratch/" chk=000210677.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210677 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R31 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 10 6 7 9 10 21 8 12 10 13 11 14 15 22 16 23 17 25 18 24 19 20 17 26 29 19 28 27 1.3432 1.3442 1.3439 1.204 1.4435 1.4507 1.4597 1.4576 1.0266 1.4222 1.3938 1.4783 1.3904 1.4021 1.407 1.4015 1.0955 1.4005 1.0865 1.4003 1.0914 1.3947 1.0918 1.3996 1.507 1.4029 1.0922 1.0894 1.4 1.0913 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 7 5 5 10 5 5 8 7 7 10 5 5 11 4 4 6 9 9 15 7 7 16 8 8 17 9 9 18 11 11 19 12 12 17 13 13 16 14 14 19 15 15 18 1 1 1 2 2 3 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 9 9 10 21 21 8 12 12 10 13 13 11 14 14 6 8 8 15 22 22 16 23 23 17 25 25 18 24 24 19 20 20 17 26 26 16 29 29 19 28 28 18 27 27 2 3 15 3 15 15 105.2053 113.5649 116.9264 109.7088 112.1564 119.3336 109.5731 128.7723 121.4873 108.1752 120.6483 131.1715 123.2449 115.8428 120.8689 121.7579 133.3793 104.8261 118.9702 119.9978 121.0319 117.1173 121.6681 121.2146 118.0849 120.4726 121.4424 119.2061 120.1695 120.6204 120.6813 118.2218 121.0965 121.7553 119.0199 119.2247 120.8992 119.5905 119.5101 120.644 119.7597 119.5951 119.6273 121.1861 119.1864 103.5253 103.5369 116.2524 103.9646 114.0291 114.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 9 9 6 6 9 9 6 6 7 7 5 5 21 21 5 5 12 12 5 5 8 8 7 7 13 13 7 7 10 10 5 5 14 14 5 5 11 11 9 9 22 22 7 7 23 23 8 8 25 25 9 9 24 24 11 11 20 20 11 11 11 19 19 19 12 12 26 26 14 14 28 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 17 17 17 17 19 19 19 19 10 21 10 21 8 12 8 12 11 14 11 14 4 8 4 8 10 13 10 13 16 23 16 23 4 6 4 6 17 25 17 25 15 22 15 22 18 24 18 24 19 20 19 20 17 26 17 26 16 29 16 29 19 28 19 28 18 27 18 27 1 2 3 1 2 3 13 29 13 29 15 27 15 27 16.4302 151.4814 145.5183 -79.4305 -12.8343 171.8831 -139.8988 44.8187 -26.3061 151.3126 96.5454 -85.8359 168.2711 -13.6576 36.9082 -145.0205 4.6166 -174.653 -179.6956 1.0348 173.8073 -6.217 -0.979 178.9966 -176.8376 5.4189 2.3277 -175.4158 -0.4508 179.6209 -179.529 0.5428 177.4708 -2.421 -0.0323 -179.9241 -178.0496 1.2289 -0.3698 178.9087 0.36 -179.8478 -179.7494 0.0428 0.3997 -179.7414 -179.5761 0.2829 -0.1227 -179.9452 179.8048 -0.0177 0.4509 -179.9321 -178.8242 0.7928 -0.2818 179.8461 179.9321 0.0599 179.8428 -59.7992 59.4402 -0.3659 119.9921 -120.7685 0.149 179.9717 -179.7096 0.113 -0.1302 179.7444 -179.7479 0.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8355 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.90D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00248 0.00630 0.01199 0.01235 0.01470 0.01691 0.01779 0.01843 0.01930 0.02036 0.02067 0.02079 0.02092 0.02109 0.02120 0.02127 0.02144 0.02155 0.02177 0.02227 0.02464 0.02779 0.04012 0.10786 0.11190 0.13315 0.15904 0.15962 0.15989 0.15998 0.15999 0.16023 0.16106 0.16516 0.21826 0.21994 0.22567 0.22635 0.23102 0.23803 0.24018 0.24175 0.24483 0.24671 0.25064 0.25217 0.25544 0.28980 0.30754 0.31977 0.33575 0.34240 0.34561 0.34624 0.34652 0.34670 0.34741 0.34904 0.35351 0.36172 0.37315 0.37879 0.39272 0.40359 0.42136 0.42409 0.43042 0.43595 0.44466 0.44918 0.45236 0.45782 0.46366 0.46683 0.47189 0.47526 0.53020 0.55767 0.65010 0.98191 RFO step: Lambda=-2.91887475D-07. 1 2 3 0.00185962 0.00000253 0.00000000 0.00000260 0.00000146 0.00000146 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67285 2.67391 2.69539 2.38434 2.69802 2.66707 2.67293 2.69475 1.93316 2.69537 2.67488 2.79040 2.66286 2.68173 2.68852 2.66465 2.06702 2.66603 2.06426 2.66317 2.06856 2.66069 2.06582 2.67188 2.84187 2.69058 2.07058 2.06818 2.66854 2.06825 2.06608 1.86350 2.09588 2.27484 1.94554 2.05857 2.14725 1.89594 2.27624 2.11023 1.90221 2.11330 2.26765 2.09853 2.09592 2.08805 2.16968 2.30457 1.80888 2.08430 2.09935 2.09863 2.04688 2.13724 2.09891 2.06706 2.08722 2.12884 2.09255 2.09553 2.09423 2.11852 2.07930 2.08503 2.13113 2.07154 2.08052 2.09687 2.09938 2.08686 2.11105 2.08313 2.08873 2.07156 2.10171 2.10992 1.86434 1.84490 1.96770 1.84500 1.97048 1.96170 0.12886 2.75831 2.97239 -0.68135 -0.08471 3.01410 -2.88642 0.21239 -0.37571 2.72605 2.38806 -0.79336 3.01511 -0.11611 0.41609 -2.71514 0.01443 -3.13341 -3.08920 0.04614 -3.13166 -0.00930 -0.03732 3.08504 -3.06910 0.06097 0.07947 -3.07365 -0.02000 3.13337 3.11389 -0.01593 3.10947 -0.07761 0.00754 3.10364 -3.12788 -0.03128 -0.02588 3.07072 0.01129 -3.10267 -3.08483 0.08440 0.00463 -3.13911 -3.11817 0.02127 -0.01258 -3.14060 3.11695 -0.01107 0.02587 -3.14083 -3.07077 0.04572 -0.01157 3.13017 3.10230 -0.03915 -2.61895 -0.50407 1.58113 0.54973 2.66461 -1.53336 0.02057 -3.13450 -3.11886 0.00926 -0.00719 3.13427 -3.12359 0.01786 -0.00008 -0.00005 -0.00007 0.00001 0.00000 0.00003 0.00013 -0.00008 -0.00004 -0.00005 -0.00003 0.00006 0.00000 0.00001 0.00001 0.00008 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00010 0.00005 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00011 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00026 -0.00042 0.00001 -0.00034 -0.00003 0.00028 -0.00041 -0.00017 -0.00004 -0.00005 0.00019 -0.00005 0.00007 -0.00003 -0.00012 0.00002 0.00005 0.00001 0.00007 0.00000 0.00007 0.00000 -0.00001 0.00016 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 0.00029 0.00027 0.00037 0.00060 0.00116 0.00002 -0.00004 0.00003 -0.00005 0.00001 0.00003 -0.00001 0.00021 -0.00019 0.00019 -0.00008 -0.00011 0.00014 -0.00014 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00007 -0.00005 0.00007 -0.00010 0.00006 0.00005 -0.00038 0.00032 -0.00003 -0.00006 0.00008 0.00002 -0.00007 0.00005 0.00006 -0.00005 0.00000 -0.00012 0.00006 0.00006 0.00034 -0.00024 -0.00016 0.00007 0.00012 -0.00012 -0.00107 0.00305 0.00041 0.00453 0.00060 0.00084 -0.00109 -0.00085 -0.00101 -0.00090 0.00081 0.00092 0.00091 0.00108 -0.00324 -0.00307 0.00008 -0.00005 -0.00013 -0.00027 -0.00012 0.00002 0.00015 0.00029 -0.00052 -0.00071 -0.00038 -0.00057 0.00018 0.00006 0.00002 -0.00010 0.00009 -0.00096 -0.00002 -0.00108 0.00006 0.00083 0.00017 0.00095 -0.00006 0.00024 0.00100 0.00130 0.00004 0.00003 -0.00010 -0.00011 0.00001 -0.00006 0.00014 0.00006 -0.00023 0.00020 -0.00101 -0.00057 -0.00001 0.00063 -0.00033 0.00030 0.00312 0.00354 0.00363 0.00343 0.00385 0.00394 -0.00013 -0.00005 -0.00012 -0.00004 0.00016 -0.00048 -0.00028 -0.00092 -0.00010 -0.00002 0.00003 0.00006 -0.00004 0.00005 -0.00017 -0.00032 -0.00009 -0.00003 -0.00002 0.00011 -0.00001 0.00002 0.00004 0.00024 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 -0.00020 0.00007 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00002 -0.00005 0.00010 0.00004 0.00021 0.00035 0.00051 -0.00007 0.00004 0.00004 0.00007 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00016 -0.00006 -0.00009 -0.00003 0.00013 -0.00010 0.00000 0.00009 -0.00009 0.00001 0.00001 -0.00002 -0.00004 0.00016 -0.00014 -0.00003 -0.00009 0.00009 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00007 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00018 0.00032 0.00000 -0.00012 -0.00007 0.00005 -0.00045 0.00161 -0.00020 0.00185 0.00029 0.00054 0.00000 0.00026 0.00048 0.00026 0.00077 0.00055 0.00048 0.00042 -0.00163 -0.00169 -0.00002 0.00008 -0.00025 -0.00014 -0.00008 -0.00027 0.00019 0.00001 -0.00031 -0.00025 -0.00042 -0.00036 0.00001 0.00006 0.00014 0.00018 -0.00041 -0.00046 -0.00019 -0.00024 0.00017 -0.00038 -0.00005 -0.00060 0.00014 0.00121 0.00018 0.00126 -0.00013 -0.00005 0.00005 0.00013 0.00006 0.00000 0.00001 -0.00005 0.00036 -0.00003 0.00090 0.00051 0.00016 -0.00047 -0.00092 -0.00155 -0.00180 -0.00209 -0.00225 -0.00074 -0.00103 -0.00119 0.00000 0.00006 -0.00008 -0.00001 -0.00041 0.00022 -0.00002 0.00061 0.00003 -0.00028 -0.00038 0.00007 -0.00038 0.00002 0.00011 -0.00073 -0.00025 -0.00007 -0.00006 0.00030 -0.00006 0.00009 0.00000 0.00012 0.00002 0.00005 0.00000 0.00007 0.00000 -0.00005 -0.00001 -0.00021 0.00022 -0.00004 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00012 0.00039 0.00030 0.00058 0.00094 0.00166 -0.00005 0.00000 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00019 -0.00018 0.00035 -0.00014 -0.00020 0.00011 0.00000 -0.00015 0.00000 0.00011 -0.00011 -0.00002 0.00009 -0.00007 0.00003 0.00006 -0.00008 0.00002 -0.00046 0.00041 -0.00005 -0.00006 0.00011 0.00003 -0.00010 0.00006 0.00013 -0.00009 -0.00003 -0.00011 0.00007 0.00004 0.00016 0.00008 -0.00016 -0.00005 0.00006 -0.00007 -0.00151 0.00465 0.00021 0.00638 0.00089 0.00139 -0.00109 -0.00059 -0.00053 -0.00064 0.00158 0.00147 0.00139 0.00151 -0.00488 -0.00476 0.00006 0.00003 -0.00038 -0.00041 -0.00020 -0.00025 0.00035 0.00030 -0.00083 -0.00096 -0.00080 -0.00093 0.00019 0.00012 0.00016 0.00008 -0.00032 -0.00142 -0.00021 -0.00132 0.00023 0.00045 0.00012 0.00035 0.00008 0.00146 0.00118 0.00257 -0.00008 -0.00002 -0.00004 0.00002 0.00007 -0.00007 0.00015 0.00001 0.00012 0.00017 -0.00011 -0.00006 0.00015 0.00016 -0.00125 -0.00125 0.00132 0.00146 0.00138 0.00268 0.00282 0.00274 -0.00013 0.00001 -0.00019 -0.00006 -0.00025 -0.00026 -0.00030 -0.00031 2.67287 2.67363 2.69501 2.38441 2.69764 2.66709 2.67304 2.69402 1.93290 2.69530 2.67482 2.79069 2.66280 2.68182 2.68852 2.66477 2.06704 2.66608 2.06426 2.66325 2.06856 2.66064 2.06582 2.67167 2.84209 2.69055 2.07058 2.06817 2.66859 2.06825 2.06608 1.86337 2.09628 2.27515 1.94612 2.05951 2.14891 1.89589 2.27624 2.11030 1.90223 2.11329 2.26765 2.09853 2.09610 2.08787 2.17003 2.30442 1.80867 2.08440 2.09935 2.09848 2.04687 2.13735 2.09880 2.06705 2.08731 2.12877 2.09258 2.09558 2.09415 2.11854 2.07884 2.08544 2.13107 2.07148 2.08064 2.09690 2.09928 2.08692 2.11118 2.08304 2.08870 2.07145 2.10178 2.10996 1.86450 1.84498 1.96754 1.84495 1.97054 1.96164 0.12735 2.76297 2.97260 -0.67497 -0.08382 3.01549 -2.88751 0.21180 -0.37624 2.72541 2.38965 -0.79189 3.01650 -0.11461 0.41121 -2.71990 0.01449 -3.13338 -3.08958 0.04573 -3.13187 -0.00955 -0.03698 3.08534 -3.06993 0.06000 0.07867 -3.07457 -0.01980 3.13349 3.11405 -0.01585 3.10916 -0.07903 0.00732 3.10232 -3.12765 -0.03083 -0.02576 3.07106 0.01137 -3.10120 -3.08365 0.08696 0.00455 -3.13913 -3.11822 0.02129 -0.01251 -3.14067 3.11709 -0.01106 0.02599 -3.14066 -3.07088 0.04566 -0.01142 3.13032 3.10105 -0.04040 -2.61764 -0.50262 1.58251 0.55241 2.66743 -1.53062 0.02045 -3.13449 -3.11905 0.00920 -0.00744 3.13401 -3.12389 0.01755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000029 0.009754 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.189217e-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 R31 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 10 6 7 9 10 21 8 12 10 13 11 14 15 22 16 23 17 25 18 24 19 20 17 26 29 19 28 27 1.4144 1.415 1.4263 1.2617 1.4277 1.4114 1.4145 1.426 1.023 1.4263 1.4155 1.4766 1.4091 1.4191 1.4227 1.4101 1.0938 1.4108 1.0924 1.4093 1.0946 1.408 1.0932 1.4139 1.5039 1.4238 1.0957 1.0944 1.4121 1.0945 1.0933 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 6 6 7 5 5 10 5 5 8 7 7 10 5 5 11 4 4 6 9 9 15 7 7 16 8 8 17 9 9 18 11 11 19 12 12 17 13 13 16 14 14 19 15 15 18 1 1 1 2 2 3 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 7 9 9 10 21 21 8 12 12 10 13 13 11 14 14 6 8 8 15 22 22 16 23 23 17 25 25 18 24 24 19 20 20 17 26 26 16 29 29 19 28 28 18 27 27 2 3 15 3 15 15 106.7705 120.0853 130.3389 111.4711 117.9473 123.0284 108.6295 130.4189 120.9075 108.9887 121.0833 129.9269 120.2371 120.0871 119.6367 124.3137 132.0419 103.6411 119.4214 120.2842 120.2428 117.2773 122.4547 120.2588 118.4338 119.5889 121.9737 119.8942 120.0648 119.9908 121.3824 119.1353 119.4636 122.1045 118.6903 119.2051 120.1419 120.2855 119.568 120.9541 119.3548 119.6755 118.6914 120.4191 120.8895 106.8188 105.7051 112.7406 105.7108 112.9004 112.3974 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 9 9 6 6 9 9 6 6 7 7 5 5 21 21 5 5 12 12 5 5 8 8 7 7 13 13 7 7 10 10 5 5 14 14 5 5 11 11 9 9 22 22 7 7 23 23 8 8 25 25 9 9 24 24 11 11 20 20 11 11 11 19 19 19 12 12 26 26 14 14 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 17 17 17 17 19 19 19 10 21 10 21 8 12 8 12 11 14 11 14 4 8 4 8 10 13 10 13 16 23 16 23 4 6 4 6 17 25 17 25 15 22 15 22 18 24 18 24 19 20 19 20 17 26 17 26 16 29 16 29 19 28 19 28 18 27 18 27 1 2 3 1 2 3 13 29 13 29 15 27 15 7.3834 158.0397 170.3055 -39.0382 -4.8536 172.6953 -165.3798 12.1691 -21.5266 156.1911 136.826 -45.4563 172.7534 -6.6528 23.8403 -155.5659 0.8269 -179.5311 -176.9982 2.6437 -179.4311 -0.5328 -2.1384 176.7599 -175.8465 3.4931 4.5534 -176.107 -1.1457 179.5288 178.4128 -0.9127 178.1597 -4.4466 0.4318 177.8255 -179.2143 -1.7922 -1.4829 175.9392 0.6471 -177.7696 -176.7477 4.8356 0.2655 -179.8576 -178.6583 1.2186 -0.7207 -179.9431 178.5879 -0.6345 1.482 -179.9565 -175.942 2.6194 -0.6628 179.3453 177.7488 -2.2431 -150.055 -28.8813 90.5923 31.4974 152.6711 -87.8553 1.1787 -179.5934 -178.6976 0.5303 -0.4117 179.5802 -178.9686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.15780959999984 AuxInfo=1/0/N:17,16,18,19,14,13,12,11,15,9,8,7,10,20,1,2,3,6,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s4s6s8;s9;s7;s8;s9;s11;s12;s13s16;s14;s15s18;s1s2s3s15;s6;s11;s12;s14;s13;s16;s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110803 0.000000 2.110808 2.117740 0.000000 8.349221 6.998016 6.831605 0.000000 6.172979 5.364019 5.338818 3.502300 0.000000 6.442789 5.439430 5.159705 2.328457 1.443543 0.000000 6.980459 5.893326 6.308991 3.536853 1.450745 2.299351 0.000000 7.835492 6.499896 6.877294 2.465743 2.347306 2.326557 1.422231 0.000000 4.836876 4.301544 4.298560 4.681744 1.459712 2.428869 2.480600 3.585596 0.000000 7.611535 6.327844 6.307633 1.203994 2.372286 1.457637 2.349414 1.478302 3.611647 0.000000 3.686549 2.981541 2.979283 4.957584 2.518032 2.866114 3.423275 4.258741 1.402055 4.056009 0.000000 7.346440 6.335163 7.050712 4.830933 2.565159 3.663409 1.393840 2.456898 3.126706 3.680164 4.120539 0.000000 8.924777 7.447099 8.060813 3.225321 3.661104 3.697962 2.443737 1.390352 4.823884 2.612394 5.473809 2.859094 0.000000 5.062666 5.004136 5.002114 5.895908 2.429151 3.649234 3.239037 4.557147 1.406961 4.786975 2.443260 3.407945 5.679942 0.000000 2.422006 2.393235 2.393530 6.338153 3.779606 4.237257 4.648357 5.600538 2.415251 5.457339 1.401495 5.096932 6.761112 2.802814 0.000000 8.495115 7.294590 8.200997 5.227592 3.779497 4.630829 2.384098 2.775356 4.477439 4.230295 5.353202 1.400542 2.438546 4.797779 6.342346 0.000000 9.211880 7.798164 8.651212 4.586769 4.205271 4.650854 2.774627 2.393114 5.169732 3.827662 5.924173 2.449030 1.400286 5.762191 7.069812 1.402891 0.000000 4.223782 4.662005 4.665310 7.085490 3.718005 4.794160 4.509336 5.822221 2.416522 6.011028 2.806895 4.538035 6.919984 1.394662 2.419979 5.877002 6.927445 0.000000 2.824073 3.482497 3.487679 7.282159 4.251888 5.038278 5.095622 6.268561 2.794879 6.298345 2.434146 5.276263 7.397486 2.428042 1.399649 6.574154 7.515312 1.399973 0.000000 1.343215 1.344153 1.343946 7.016036 5.014275 5.169882 5.823237 6.580779 3.785181 6.299597 2.496570 6.330528 7.690851 4.309646 1.507023 7.470698 8.078092 3.811095 2.531594 0.000000 6.598383 5.834039 5.170511 2.667203 2.062883 1.026593 3.176858 3.226343 2.838356 2.155169 3.231473 4.503590 4.573107 3.908276 4.477720 5.527240 5.561381 4.982992 5.224513 5.375408 0.000000 4.035898 2.864817 2.860761 4.332249 2.763792 2.582999 3.543319 4.021211 2.168313 3.601036 1.095459 4.445139 5.208637 3.433296 2.178794 5.525395 5.849657 3.902312 3.431393 2.706997 3.008751 0.000000 6.963201 6.210277 6.943192 5.707812 2.882267 4.201269 2.171011 3.449190 2.993449 4.518366 4.042887 1.086471 3.945531 2.843533 4.772146 2.172351 3.435629 3.812306 4.682103 6.091655 4.938455 4.610212 0.000000 6.131350 6.070050 6.061312 6.067624 2.618296 3.961618 3.228335 4.569753 2.171504 4.942928 3.430190 3.213525 5.594235 1.091766 3.894458 4.544644 5.566635 2.165213 3.419775 5.401212 4.190686 4.330669 2.585744 0.000000 9.679156 8.096430 8.661797 3.120517 4.504245 4.247397 3.436021 2.159439 5.717750 2.922094 6.259212 3.950449 1.091369 6.664932 7.582698 3.434234 2.178592 7.910436 8.321213 8.406412 5.041151 5.847901 5.036886 6.602091 0.000000 8.993743 7.868185 8.918757 6.316289 4.697723 5.661826 3.376981 3.867386 5.220798 5.321169 6.097377 2.153735 3.419516 5.322703 6.938516 1.092208 2.158058 6.266338 7.017285 8.072479 6.542645 6.365947 2.493584 4.998873 4.327140 0.000000 2.507483 3.742187 3.750000 8.336585 5.342799 6.105249 6.159249 7.340494 3.886432 7.372804 3.429142 6.252695 8.442001 3.409060 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1.093185 3.907179 4.113525 5.186538 2.171682 3.440478 5.409475 4.440579 4.357003 2.201917 0.000000 10.252477 8.812194 9.765731 3.075604 4.473299 4.198915 3.455190 2.169590 5.846879 2.902994 6.714602 3.975806 1.094633 6.615701 8.077150 3.460520 2.195013 7.993115 8.656401 9.125850 5.041823 6.488422 5.067581 6.317625 0.000000 9.580056 9.035754 9.834369 6.367186 4.704601 5.664595 3.407364 3.890791 5.378833 5.346766 6.614918 2.162210 3.440745 5.222118 7.520772 1.095703 2.179490 6.335275 7.415531 8.887444 6.607959 7.019199 2.487414 4.534127 4.361339 0.000000 2.525775 4.035079 3.343175 8.553340 5.351146 6.186516 6.365192 7.592985 3.936940 7.533610 3.450696 6.556589 8.811741 3.446896 2.181706 7.927099 8.952756 2.185109 1.093321 2.732216 6.052351 4.349123 5.863687 4.346006 9.741484 8.326635 0.000000 4.883160 5.801551 5.307506 8.142063 4.621027 5.842454 5.246770 6.630204 3.438889 6.971715 3.920806 5.051650 7.656166 2.165893 3.425293 6.330935 7.519283 1.094468 2.173091 4.690059 5.965490 5.013895 4.182180 2.491332 8.684458 6.559650 2.515370 0.000000 10.884903 9.854731 10.810388 5.380336 5.300682 5.683096 3.910846 3.420389 6.430233 4.772951 7.549245 3.460242 2.177049 6.735593 8.731944 2.182391 1.094432 8.039745 8.964761 9.973586 6.647275 7.628738 4.352081 6.166882 2.540937 2.498504 9.984059 8.477702 0.000000 0.7055653 0.1706426 0.1468439 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8235 LenP2D= 27123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.58D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1021.57164928286 -1021.36974928504 0.201899997821 -1021.79118755783 -0.421438272795 -1021.83148690048 -0.040299342651 -1021.91324521556 -0.081758315073 -1021.92073968469 -0.007494469129 -1021.92164064566 -0.000900960970 -1021.92173849054 -0.000097844884 -1021.92175817055 -0.000019680015 -1021.92186587033 -0.000107699775 -1021.92186597720 -0.000000106871 -1021.92186623172 -0.000000254516 -1021.92186646996 -0.000000238247 -1021.92186654467 -0.000000074704 -1021.92186654810 -0.000000003433 -1021.92186654819 -0.000000000089 -1021.92186654826 -0.000000000074 -1021.92186654825 0.000000000017 -1021.92186655 18 1.018341284673e+03 -5.369057497671e+03 1.842036532074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69864717e-02 -1.97529736e-01 -2.34846917e+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 28 29 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.061351059 -0.006120398 -0.036453438 -0.027673969 0.067785667 0.012342751 -0.014630158 -0.048964315 0.053993898 -0.047158537 -0.011537409 0.066508046 0.010546937 0.021954363 0.000435800 -0.011804877 0.001003471 -0.009145066 -0.003819048 -0.018979441 0.010942241 0.016563013 -0.012728657 0.000156078 -0.012538750 -0.008876545 -0.005591396 0.047491480 0.007712068 -0.051972481 -0.006272404 0.002068748 0.009657484 0.006705602 -0.000813190 -0.005534081 -0.009869703 0.004635850 0.005143422 -0.003743104 -0.000009397 -0.003739083 0.006002528 0.002003786 0.003103609 0.003937081 0.005264744 -0.010246736 -0.011153031 0.006990661 0.002060028 0.004564314 -0.001344729 -0.010346222 0.012001916 0.000284857 -0.003412327 -0.019254160 -0.011708834 -0.027584770 -0.000797836 0.001036707 0.004550481 -0.000864871 -0.001119303 -0.000639939 0.003098776 -0.000442682 -0.003797829 -0.001983805 -0.001693000 0.000403970 -0.001459754 0.000173523 0.001843318 0.000172293 0.001133159 -0.001965166 0.002253149 0.000589602 0.002266984 0.000987057 -0.000772346 -0.001904952 -0.002651196 0.002473038 -0.001074622 0.067785667 0.019296583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.95078548578 -1021.95083955761 -0.000054071828 -1021.95083917351 0.000000384100 -1021.95084002816 -0.000000854657 -1021.95084002549 0.000000002677 -1021.95084010663 -0.000000081140 -1021.95084010808 -0.000000001453 -1021.95084010820 -0.000000000120 -1021.95084010827 -0.000000000073 -1021.95084011 9 1.017270034592e+03 -5.312779120309e+03 1.814380708655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -24.313934 -24.313666 -24.306827 -18.744507 -14.108481 -14.080348 -10.162477 -10.014776 -9.996047 -9.980627 -9.966587 -9.950999 -9.948221 -9.946920 -9.945189 -9.935360 -9.933709 -9.933178 -9.930719 -9.923914 -1.196387 -1.122967 -1.114886 -0.998954 -0.941362 -0.837695 -0.811315 -0.794885 -0.742911 -0.735476 -0.710575 -0.688459 -0.656661 -0.620414 -0.604087 -0.594219 -0.569717 -0.548950 -0.537771 -0.524648 -0.522715 -0.504525 -0.482869 -0.477141 -0.471633 -0.452603 -0.431623 -0.424380 -0.421738 -0.413773 -0.407798 -0.398033 -0.396420 -0.379822 -0.377451 -0.368452 -0.366312 -0.362485 -0.359534 -0.350897 -0.348239 -0.344143 -0.340184 -0.331179 -0.328226 -0.272186 -0.268507 -0.254252 -0.249413 -0.218047 -0.192571 -0.094869 -0.086988 -0.077040 -0.041163 -0.001530 0.020150 0.025111 0.032323 0.039156 0.060269 0.069268 0.083945 0.095339 0.095704 0.107877 0.115954 0.124763 0.126157 0.128855 0.144181 0.149298 0.155061 0.159918 0.177450 0.189048 0.194444 0.205563 0.220762 0.225501 0.232180 0.238565 0.246257 0.247390 0.252613 0.264190 0.269791 0.275852 0.282850 0.289515 0.294327 0.297096 0.315683 0.325594 0.327460 0.334301 0.337888 0.344159 0.354230 0.359837 0.363659 0.364952 0.375147 0.376059 0.379322 0.384466 0.391701 0.406613 0.410621 0.416597 0.423646 0.429710 0.433359 0.437192 0.454332 0.464785 0.479086 0.494141 0.510582 0.531515 0.544652 0.560397 0.571517 0.584215 0.592835 0.597321 0.613814 0.620967 0.640052 0.645801 0.658859 0.675654 0.681039 0.709713 0.730420 0.751970 0.761833 0.769541 0.787258 0.809922 0.820972 0.840323 0.851801 0.863032 0.881963 0.912792 0.915048 0.930344 0.933331 0.942576 0.947515 0.976326 0.988460 1.007852 1.014277 1.027694 1.038006 1.049707 1.057759 1.082929 1.111280 1.126553 1.134161 1.158603 1.167565 1.187889 1.213711 1.241301 1.267458 1.311684 1.374178 1.444575 1.449781 1.486470 1.700407 1.796996 1.837654 2.163257 22.208671 22.275393 22.392101 22.487027 22.522045 22.528099 22.554424 22.561623 22.613552 22.652547 22.663731 22.668482 22.740738 22.761414 31.429750 31.491820 41.559472 52.902967 52.921553 53.049422 37.166689 37.166704 37.167150 29.117668 22.045840 22.045822 15.964922 15.956438 15.955990 15.953927 15.953438 15.953259 15.954346 15.955426 15.954673 15.954863 15.956203 15.951547 15.954993 15.956116 3.297194 3.870103 3.880972 1.938823 2.572733 1.677489 1.692178 1.798515 1.810296 1.609108 1.683011 1.757355 2.247656 1.544880 1.727299 1.872673 1.876264 1.664165 1.520884 2.465189 2.700858 1.696977 1.315443 1.730778 1.409526 1.460001 1.374022 1.460346 1.368779 1.314861 1.424219 2.993332 3.100542 1.815233 1.938339 2.519351 2.947325 2.451954 1.988620 3.374732 1.678409 2.002322 1.282718 1.492761 1.519670 1.351984 1.328659 1.458933 1.293122 2.377522 1.870877 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2.849175 2.836251 3.074230 2.930016 2.811747 2.805148 2.825787 2.776605 3.657224 2.900794 2.981857 4.172044 5.179806 6.329591 6.354497 6.455312 57.406903 57.411128 57.395395 57.407201 57.406333 57.406852 57.401893 57.405619 57.393840 57.397233 57.398316 57.397340 57.383569 57.384078 80.082266 80.061230 105.843024 135.440822 135.438416 135.432526 1.017270034592D+03 PT4650S 2017-11-20T21:02:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F O N N C C C C C C C C C C C C C C H H H H H H H H H -0.139361 -0.138108 -0.138268 -0.190341 -0.219500 -0.378626 0.286430 0.031621 0.401796 0.078089 -0.441405 -0.305611 -0.350807 -0.403407 0.291933 -0.211826 -0.233510 -0.188427 -0.403244 0.239588 0.329775 0.298281 0.256132 0.272352 0.268558 0.235442 0.270153 0.243758 0.238534 0.00000 -14.08035 -10.16248 -10.01478 -9.99605 -9.98063 -9.96659 -9.95100 -9.94822 -9.94692 -9.94519 -9.93536 -9.93371 -9.93318 -9.93072 -9.92391 -1.19639 -1.12297 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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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|28 H 1S|2S|29 H 1S|2S 1.13103 0.86124 1.03079 0.91237 1.16201 1.36760 1.38009 0.35485 0.48008 0.48240 1.13103 0.86124 1.03055 0.91358 1.39139 1.29430 1.22411 0.49052 0.43827 0.38859 1.13105 0.86124 1.03158 0.91319 1.39651 1.15416 1.35330 0.49349 0.36115 0.46804 1.13253 0.85916 0.97507 0.85967 1.19567 1.09735 1.07956 0.38730 0.39161 0.27169 1.15913 0.83106 0.81828 0.75445 0.99429 1.18165 0.89753 0.09364 0.35910 0.12410 1.15929 0.83099 0.83688 0.75084 1.02905 1.12836 0.89962 0.20087 0.37611 0.15327 1.17433 0.81392 0.76401 0.34115 0.84024 0.81808 0.93512 -0.02007 0.11614 -0.08809 1.17425 0.81391 0.74752 0.47948 0.91176 0.85145 0.88059 -0.05190 0.19537 -0.02706 1.17434 0.81409 0.76288 0.32483 0.81704 0.82715 0.94525 -0.10823 0.18155 -0.19089 1.17450 0.81401 0.78901 0.18879 0.80722 0.80066 0.89779 0.10923 0.18308 0.11090 1.17430 0.81399 0.74426 0.60293 0.90338 0.78612 0.94709 0.08169 0.23306 0.23903 1.17432 0.81413 0.74960 0.51545 0.92390 0.82273 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-0.163699 -0.249611 -0.213238 -0.365288 0.305156 0.024637 0.451995 0.124827 -0.525850 -0.301898 -0.332074 -0.388703 0.338785 -0.211395 -0.240669 -0.199633 -0.367275 0.254958 0.337396 0.297075 0.245318 0.259488 0.267490 0.230720 0.269486 0.241756 0.236267 0.00000 -2.68293354e-02 -3.64924048e-02 -2.47620437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0682 -0.0928 -6.2939 6.2949 -127.4111 -114.1021 -116.8198 -6.7972 3.3607 -0.5851 -7.9668 5.3422 2.6246 -6.7972 3.3607 -0.5851 -73.1254 27.0596 -141.5216 -15.6553 46.4144 -126.2600 22.4857 14.3423 -27.8927 16.2965 -6348.7174 -623.3983 -1751.8392 352.5785 -406.8635 580.8638 155.4328 -280.4300 157.7342 -1137.7324 -1494.4984 -362.8013 79.0169 -126.1225 125.7811 0 -1021.9508401 9.259E-9 5.568E-5 -5.9231231,3.9718309,1.9512923,-5.0535764,2.4985848,-0.4350437 C01 [X(C14H9F3N2O1)] -0.0268293 -0.0364924 -2.4762044 @ -0.000070824 -0.000044173 0.000015121 -0.000001471 -0.000057042 -0.000017641 -0.000029936 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269.15780959999984 AuxInfo=1/0/N:17,16,18,19,14,13,12,11,15,9,8,7,10,20,1,2,3,6,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s4s6s8;s9;s7;s8;s9;s11;s12;s13s16;s14;s15s18;s1s2s3s15;s6;s11;s12;s14;s13;s16;s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000210677 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.15780959999984 0 1 AuxInfo=1/0/N:17,16,18,19,14,13,12,11,15,9,8,7,10,20,1,2,3,6,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s4s6s8;s9;s7;s8;s9;s11;s12;s13s16;s14;s15s18;s1s2s3s15;s6;s11;s12;s14;s13;s16;s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2219.inp" -scrdir="/scratch/" chk=000210677-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210677 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000227 0.000068 0.168413 0.031881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.1775488712 218 516 218 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 29 29 29 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 0 269.15780959999984 AuxInfo=1/0/N:17,16,18,19,14,13,12,11,15,9,8,7,10,20,1,2,3,6,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s4s6s8;s9;s7;s8;s9;s11;s12;s13s16;s14;s15s18;s1s2s3s15;s6;s11;s12;s14;s13;s16;s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271753 0.000000 2.264328 2.264862 0.000000 8.631949 6.884894 7.641688 0.000000 6.090477 5.091786 5.589937 3.559980 0.000000 6.478623 5.038349 5.631744 2.377816 1.427730 0.000000 7.230785 6.268421 6.945534 3.602492 1.411351 2.278847 0.000000 8.194779 6.908293 7.713032 2.503540 2.304875 2.281899 1.426328 0.000000 4.834357 4.215245 4.519307 4.807563 1.414452 2.462467 2.564568 3.681295 0.000000 7.823953 6.275713 7.022557 1.261738 2.358460 1.426002 2.363344 1.476615 3.678287 0.000000 3.673530 2.813809 3.280795 5.183037 2.456866 2.881706 3.720487 4.604139 1.419112 4.245758 0.000000 7.706806 7.060834 7.746627 4.902550 2.566336 3.669585 1.415488 2.472266 3.252733 3.707906 4.516439 0.000000 9.468946 8.194071 9.098360 3.230141 3.641052 3.668778 2.468882 1.409126 4.965455 2.614746 5.942853 2.881459 0.000000 5.052023 5.051965 5.009994 5.992931 2.458129 3.729489 3.172388 4.510270 1.422703 4.808879 2.456567 3.314364 5.628263 0.000000 2.430350 2.433062 2.435292 6.575787 3.738641 4.274637 4.938167 5.949718 2.442975 5.651619 1.410071 5.510758 7.259026 2.815332 0.000000 9.037638 8.305169 9.113033 5.276211 3.779514 4.628427 2.413378 2.795239 4.633029 4.252604 5.854185 1.410805 2.455287 4.706942 6.887986 0.000000 9.843939 8.820219 9.724058 4.609855 4.207123 4.643399 2.816703 2.421331 5.343891 3.845976 6.467418 2.480457 1.409289 5.699856 7.660105 1.423796 0.000000 4.222060 4.832424 4.496551 7.227539 3.742224 4.884556 4.542138 5.876855 2.450143 6.083535 2.826393 4.582798 7.003124 1.407976 2.431117 5.947321 7.025209 0.000000 2.831861 3.691538 3.264336 7.494423 4.257840 5.121272 5.289524 6.503829 2.843645 6.453783 2.462484 5.556190 7.734550 2.453941 1.413897 6.944820 7.918955 1.412131 0.000000 1.414409 1.414972 1.426341 7.316574 4.968860 5.197759 6.211765 7.068900 3.815800 6.563789 2.512915 6.882248 8.397048 4.318502 1.503853 8.225526 8.907675 3.808939 2.520397 0.000000 6.221559 4.736170 5.051939 2.729249 2.110426 1.022982 3.203784 3.236220 2.727814 2.161064 2.814271 4.562977 4.599971 3.990499 4.099982 5.586063 5.615012 4.980787 5.042102 4.858726 0.000000 3.999052 2.478950 3.388226 4.633746 2.698599 2.581588 3.936153 4.510254 2.185380 3.880357 1.093819 4.936644 5.854309 3.450682 2.176789 6.165453 6.566013 3.919432 3.450036 2.719911 2.415253 0.000000 7.239427 6.911717 7.484410 5.803955 2.920773 4.239523 2.203714 3.475087 3.119596 4.564813 4.386181 1.092358 3.973258 2.763580 5.139862 2.176409 3.465170 3.857887 4.941263 6.566385 5.026733 5.010274 0.000000 6.120256 6.121182 6.051534 6.108854 2.694023 4.057036 2.983415 4.346567 2.185741 4.898420 3.447442 2.820213 5.291826 1.093185 3.907179 4.113525 5.186538 2.171681 3.440477 5.409475 4.440579 4.357003 2.201917 0.000000 10.252477 8.812194 9.765731 3.075605 4.473300 4.198916 3.455190 2.169590 5.846879 2.902994 6.714602 3.975806 1.094633 6.615701 8.077150 3.460520 2.195013 7.993115 8.656401 9.125850 5.041823 6.488422 5.067581 6.317626 0.000000 9.580056 9.035754 9.834370 6.367186 4.704601 5.664596 3.407365 3.890791 5.378834 5.346767 6.614918 2.162211 3.440745 5.222118 7.520772 1.095703 2.179491 6.335274 7.415531 8.887444 6.607958 7.019199 2.487414 4.534128 4.361339 0.000000 2.525775 4.035079 3.343176 8.553340 5.351146 6.186516 6.365193 7.592985 3.936940 7.533610 3.450696 6.556589 8.811742 3.446897 2.181706 7.927099 8.952756 2.185110 1.093321 2.732216 6.052351 4.349124 5.863687 4.346006 9.741484 8.326636 0.000000 4.883159 5.801551 5.307505 8.142062 4.621026 5.842453 5.246770 6.630203 3.438889 6.971714 3.920806 5.051650 7.656166 2.165893 3.425292 6.330935 7.519283 1.094468 2.173090 4.690058 5.965489 5.013895 4.182179 2.491331 8.684458 6.559650 2.515370 0.000000 10.884903 9.854730 10.810388 5.380336 5.300682 5.683096 3.910845 3.420389 6.430233 4.772951 7.549244 3.460242 2.177048 6.735592 8.731943 2.182390 1.094431 8.039744 8.964760 9.973586 6.647274 7.628737 4.352081 6.166882 2.540937 2.498505 9.984059 8.477702 0.000000 C14H9F3N2O 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 0 269.15780959999984 AuxInfo=1/0/N:17,16,18,19,14,13,12,11,15,9,8,7,10,20,1,2,3,6,5,4/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29FFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s4s6s8;s9;s7;s8;s9;s11;s12;s13s16;s14;s15s18;s1s2s3s15;s6;s11;s12;s14;s13;s16;s19;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7055653 0.1706426 0.1468439 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= 9591 NPrTT= 50533 LenC2= 8235 LenP2D= 27123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.58D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1021.55747761685 -1020.80045008784 0.757027529006 -1021.53325308870 -0.732803000852 -1021.89602766048 -0.362774571780 -1021.91921814469 -0.023190484211 -1021.94926484083 -0.030046696142 -1021.95065607661 -0.001391235783 -1021.95074882642 -0.000092749813 -1021.95078444559 -0.000035619166 -1021.95078751819 -0.000003072596 -1021.95081125297 -0.000023734787 -1021.95081110235 0.000000150624 -1021.95081149139 -0.000000389042 -1021.95081156921 -0.000000077815 -1021.95081163584 -0.000000066630 -1021.95081163803 -0.000000002191 -1021.95081163812 -0.000000000088 -1021.95081163811 0.000000000004 -1021.95081163813 -0.000000000020 -1021.95081164 19 1.017270067638e+03 -5.312779057865e+03 1.814380629718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184725. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 7.43D+02 1.63D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 1.39D+02 2.37D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 7.02D-01 7.06D-02. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 5.07D-04 2.28D-03. 80 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 1.91D-07 3.07D-05. 19 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 1.56D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 2.15D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.163 17.706 188.029 16.931 -1.570 83.994 507.017 62.100 429.341 32.403 -2.105 141.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2038.300S 2017-11-20T21:11:12.000+01:00 -24.31394 -24.31367 -24.30683 -18.74450 -14.10848 -14.08035 -10.16248 -10.01477 -9.99605 -9.98062 -9.96658 -9.95101 -9.94823 -9.94693 -9.94519 -9.93536 -9.93371 -9.93318 -9.93072 -9.92391 -1.19639 -1.12297 -1.11489 -0.99895 -0.94136 -0.83770 -0.81131 -0.79488 -0.74291 -0.73547 -0.71057 -0.68846 -0.65667 -0.62041 -0.60408 -0.59422 -0.56972 -0.54895 -0.53777 -0.52465 -0.52272 -0.50452 -0.48287 -0.47714 -0.47163 -0.45260 -0.43162 -0.42438 -0.42174 -0.41377 -0.40780 -0.39804 -0.39643 -0.37983 -0.37745 -0.36845 -0.36631 -0.36249 -0.35954 -0.35090 -0.34824 -0.34414 -0.34018 -0.33118 -0.32823 -0.27219 -0.26850 -0.25425 -0.24941 -0.21804 -0.19257 -0.09487 -0.08698 -0.07704 -0.04117 -0.00153 0.02014 0.02510 0.03231 0.03915 0.06026 0.06926 0.08393 0.09533 0.09570 0.10787 0.11596 0.12476 0.12614 0.12886 0.14418 0.14930 0.15506 0.15991 0.17746 0.18904 0.19444 0.20557 0.22075 0.22548 0.23216 0.23858 0.24623 0.24737 0.25262 0.26419 0.26976 0.27584 0.28281 0.28956 0.29431 0.29708 0.31566 0.32555 0.32747 0.33431 0.33788 0.34415 0.35426 0.35984 0.36360 0.36497 0.37513 0.37604 0.37931 0.38439 0.39171 0.40661 0.41062 0.41657 0.42362 0.42971 0.43338 0.43720 0.45435 0.46480 0.47908 0.49413 0.51065 0.53152 0.54466 0.56041 0.57153 0.58423 0.59284 0.59732 0.61383 0.62105 0.64002 0.64584 0.65888 0.67566 0.68105 0.70973 0.73038 0.75195 0.76182 0.76952 0.78722 0.80990 0.82096 0.84031 0.85180 0.86304 0.88195 0.91279 0.91504 0.93033 0.93332 0.94258 0.94750 0.97634 0.98843 1.00786 1.01427 1.02768 1.03801 1.04977 1.05777 1.08292 1.11127 1.12655 1.13415 1.15861 1.16754 1.18789 1.21369 1.24130 1.26747 1.31168 1.37415 1.44459 1.44976 1.48644 1.70044 1.79698 1.83761 2.16320 22.20867 22.27540 22.39209 22.48703 22.52204 22.52810 22.55443 22.56163 22.61355 22.65255 22.66373 22.66848 22.74074 22.76142 31.42975 31.49182 41.55948 52.90296 52.92155 53.04942 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 F F F O N N C C C C C C C C C C C C C C H H H H H H H H H -0.162434 -0.163541 -0.163671 -0.249648 -0.213112 -0.365370 0.305172 0.024579 0.451780 0.124859 -0.525644 -0.301866 -0.332032 -0.388705 0.338897 -0.211406 -0.240639 -0.199731 -0.367221 0.254747 0.337408 0.297033 0.245299 0.259532 0.267494 0.230705 0.269476 0.241781 0.236258 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 F F F O N N C C C C C C C C C C C C C C -0.162434 -0.163541 -0.163671 -0.249648 -0.213112 -0.027963 0.305172 0.024579 0.451780 0.124859 -0.228611 -0.056567 -0.064538 -0.129173 0.338897 0.019299 -0.004381 0.042050 -0.097745 0.254747 0.00000 4.64771155e-01 -2.40340061e+00 -3.75107118e-01 2.75163046e+02 1.77064015e+01 1.88028849e+02 1.69311796e+01 -1.56996757e+00 8.39941767e+01 -4.1011 -0.0010 -0.0009 -0.0007 0.3545 5.6899 10.2422 26.1645 49.6285 1 2 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