Gaussian 09 GINC-KIMIK2030 CBGUSER 000243597 EM64L-G09RevD.01 20-Jan-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 277.1698031999998 0 1 AuxInfo=1/0/N:15,19,20,17,18,9,10,13,21,16,14,12,11,1,6,7,5,4,8,2,3/E:(2,3)(4,5)(6,7)(20,21)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:33FO1O1NN2N2NNCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s4s9;s4s5s6;s5s7;s6;s8s12s13;s13;s7;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13272.inp" -scrdir="/scratch/" chk=000243597.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 000243597 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 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 12 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 8 8 9 10 11 11 12 11 13 12 16 26 14 10 22 23 24 25 14 14 15 27 28 29 17 18 19 30 20 31 21 32 21 33 1.334 1.2195 1.2376 1.4872 1.4873 1.4081 1.3634 1.3855 1.3944 1.3459 1.3697 1.4427 1.0493 1.4336 1.521 1.0972 1.0933 1.094 1.0972 1.4485 1.4417 1.4837 1.1049 1.1031 1.1068 1.4105 1.4052 1.3936 1.0913 1.3964 1.0924 1.3997 1.0903 1.3974 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 9 10 11 11 12 12 16 2 2 3 4 4 10 10 22 4 4 9 9 24 4 4 5 5 5 7 6 6 14 8 8 12 13 13 13 27 27 28 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 11 12 13 16 26 26 3 14 14 22 23 22 23 23 24 25 24 25 25 5 6 6 7 14 14 14 15 15 12 13 13 27 28 29 28 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 124.254 123.9662 118.0096 118.2203 126.0383 117.9481 115.8282 122.007 119.9146 118.0783 114.957 120.6009 120.6476 120.7741 111.3962 120.5588 114.9441 120.9032 120.6667 111.3238 118.1419 117.0621 124.505 117.8504 120.3687 121.778 121.5269 115.9731 122.4982 122.2468 120.7022 117.0507 111.8656 112.5951 111.3542 107.9717 105.1316 107.5371 116.6548 122.2826 121.0049 119.7432 120.5979 119.658 119.5797 120.5497 119.8679 118.2085 120.599 121.1918 118.4155 120.4207 121.1638 118.4193 118.5332 123.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 11 9 9 10 10 12 12 11 11 13 13 11 11 16 16 26 26 12 12 26 26 2 2 3 3 22 22 23 23 5 5 7 7 6 6 15 15 6 6 6 14 14 14 7 7 18 18 7 7 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 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 9 9 10 10 11 11 11 11 11 11 12 12 11 11 13 13 12 12 12 12 16 16 16 16 14 14 14 14 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 23 24 25 5 6 5 6 4 6 7 14 4 5 14 15 5 14 5 14 17 18 17 18 12 13 12 13 24 25 24 25 8 13 8 13 8 12 8 12 27 28 29 27 28 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 19 134.2848 -3.6803 3.9474 -133.8143 -55.3318 130.5811 -131.6144 54.2986 -166.9417 6.6667 177.8504 -2.7547 167.8831 -5.7882 0.9241 -179.5495 -3.5515 177.0627 -178.3785 2.2356 -139.7925 42.9466 35.131 -142.13 -179.3258 0.4464 0.6097 -179.6182 -147.9289 0.0268 -0.1077 147.8481 178.2319 -1.5482 -2.3975 177.8225 -177.3055 2.4781 3.1993 -177.0171 -123.2521 -1.4417 119.4315 56.2692 178.0797 -61.0471 -177.1841 3.1543 0.1142 -179.5474 177.2631 -3.3311 0.1193 179.525 -0.2519 -179.971 179.4129 -0.3061 -0.2028 179.7688 -179.6126 0.3589 -179.9066 0.1691 -0.1893 179.8864 -179.8636 0.0606 0.165 -179.9107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9762 LenP2D= 31430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.07D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00423 0.01144 0.01424 0.01445 0.01519 0.01581 0.01636 0.01742 0.01809 0.01960 0.01994 0.02021 0.02062 0.02093 0.02106 0.02115 0.02125 0.02136 0.02142 0.02151 0.03131 0.03277 0.03482 0.04118 0.04928 0.05196 0.07383 0.07528 0.09636 0.11205 0.12222 0.12266 0.15538 0.15804 0.15998 0.16001 0.16005 0.16009 0.16047 0.16101 0.16294 0.17980 0.21955 0.22004 0.22802 0.23697 0.24163 0.24754 0.24994 0.25000 0.25019 0.25167 0.25309 0.26121 0.27757 0.29726 0.30549 0.32526 0.32891 0.33146 0.33276 0.33422 0.33974 0.33998 0.34270 0.34369 0.34454 0.34523 0.34673 0.34788 0.34824 0.37357 0.37720 0.39771 0.40656 0.41641 0.44134 0.44789 0.45035 0.45379 0.45962 0.46443 0.47632 0.50163 0.51068 0.51846 0.54589 0.58510 0.66262 0.77191 0.89711 1.17742 RFO step: Lambda=-6.07978863D-07. 1 2 3 0.00181940 0.00000139 0.00000000 0.00000167 0.00000147 0.00000147 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 R32 R33 R34 R35 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 A52 A53 A54 A55 A56 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 2.66472 2.44381 2.50484 2.77832 2.77522 2.59898 2.56997 2.58391 2.60957 2.56885 2.58793 2.68209 1.97423 2.72808 2.92148 2.06817 2.07225 2.07112 2.06774 2.77523 2.72577 2.85358 2.08476 2.07932 2.08557 2.69339 2.68819 2.65874 2.07148 2.66583 2.05909 2.65697 2.06611 2.65330 2.06728 2.29317 2.28481 2.05101 2.04832 2.29018 1.93951 2.05349 2.09769 2.10715 2.07833 2.02875 2.04635 2.08430 2.05981 2.01638 2.04609 2.02633 2.06261 2.08469 2.01510 2.04700 2.02478 2.21088 2.08478 2.09373 2.10467 2.10612 1.99563 2.18124 2.12249 2.10875 2.05190 1.95651 1.87952 1.93973 1.92962 1.84287 1.91601 2.01737 2.18143 2.08437 2.10950 2.08926 2.08443 2.09188 2.07649 2.11481 2.06380 2.12000 2.09938 2.08024 2.11065 2.09230 2.07125 2.07535 2.13658 2.23054 -0.25812 0.26531 -2.21700 -0.82348 2.35035 -2.37037 0.80345 -3.03178 0.07370 -3.13321 0.00603 3.02544 -0.08043 0.00582 3.12682 -0.03987 3.10409 3.10669 -0.03254 3.12076 -0.02572 -0.02605 3.11065 -2.99526 0.15639 0.13932 -2.99222 -2.60824 0.00245 -0.00102 2.60967 3.08118 -0.07015 -0.06279 3.06906 -3.08754 0.06371 0.07696 -3.05498 -2.24358 -0.11734 1.98183 0.87639 3.00264 -1.18138 3.13863 -0.00133 0.00163 -3.13832 -3.13681 0.00386 -0.00028 3.14039 -0.00091 -3.14144 3.13905 -0.00148 -0.00174 3.13889 3.14079 -0.00176 3.14143 -0.00119 -0.00122 3.13934 -3.14009 0.00253 0.00245 -3.13811 -0.00014 -0.00028 0.00044 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00001 -0.00013 -0.00006 -0.00001 0.00005 -0.00018 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00002 -0.00008 -0.00002 0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00008 -0.00009 0.00002 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00022 -0.00034 0.00034 0.00010 0.00011 0.00008 -0.00009 -0.00004 -0.00004 -0.00022 -0.00016 0.00009 0.00005 -0.00057 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00029 0.00023 -0.00017 0.00002 0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00008 0.00000 0.00000 0.00001 -0.00047 -0.00037 0.00003 0.00007 0.00018 -0.00017 -0.00001 0.00001 0.00013 -0.00014 -0.00003 0.00005 -0.00007 0.00010 -0.00004 0.00003 -0.00004 0.00010 -0.00006 -0.00003 0.00003 -0.00006 0.00002 0.00011 0.00008 -0.00020 0.00013 0.00027 -0.00040 0.00013 0.00012 -0.00024 0.00014 0.00024 0.00012 -0.00021 -0.00019 -0.00012 -0.00002 -0.00007 0.00008 -0.00009 0.00002 0.00008 -0.00003 -0.00018 0.00020 0.00009 -0.00005 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00006 -0.00007 0.00056 0.00062 -0.00076 -0.00068 -0.00032 -0.00015 0.00047 0.00064 -0.00060 -0.00079 -0.00042 -0.00040 0.00083 0.00101 -0.00002 0.00035 -0.00015 -0.00017 -0.00001 -0.00002 0.00017 0.00017 0.00002 0.00001 -0.00224 -0.00208 -0.00144 -0.00128 0.00000 0.00001 -0.00002 -0.00001 0.00142 0.00127 0.00143 0.00128 -0.00119 -0.00105 -0.00161 -0.00146 0.00185 0.00183 0.00191 0.00224 0.00222 0.00230 -0.00007 -0.00005 -0.00007 -0.00004 0.00012 0.00026 0.00011 0.00025 -0.00006 0.00003 -0.00008 0.00001 -0.00003 -0.00027 -0.00017 -0.00041 0.00011 0.00015 0.00002 0.00005 -0.00007 -0.00010 0.00017 0.00014 -0.00006 -0.00010 0.00049 -0.00003 -0.00001 -0.00002 -0.00007 -0.00006 0.00002 -0.00015 -0.00007 -0.00011 0.00022 -0.00029 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00010 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00019 -0.00012 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00007 0.00021 -0.00014 -0.00024 -0.00009 0.00015 0.00012 0.00000 -0.00007 -0.00021 0.00013 0.00011 0.00000 0.00000 0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00000 0.00004 -0.00006 0.00004 0.00003 -0.00008 0.00011 0.00008 -0.00008 -0.00004 0.00009 -0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00005 0.00004 -0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00015 0.00033 -0.00042 0.00000 0.00034 -0.00008 0.00057 0.00016 -0.00002 0.00045 0.00038 0.00016 -0.00026 -0.00072 0.00037 -0.00045 -0.00101 -0.00078 -0.00112 -0.00089 -0.00088 -0.00079 -0.00076 -0.00067 0.00183 0.00185 0.00088 0.00090 -0.00053 -0.00005 0.00001 0.00049 -0.00042 -0.00043 -0.00064 -0.00066 0.00014 0.00016 0.00105 0.00107 -0.00106 -0.00097 -0.00119 -0.00192 -0.00183 -0.00205 0.00016 0.00010 0.00008 0.00002 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0.00105 0.00080 -0.00062 -0.00034 -0.00004 -0.00024 0.00057 0.00029 0.00035 -0.00010 -0.00116 -0.00095 -0.00112 -0.00092 -0.00071 -0.00062 -0.00075 -0.00066 -0.00041 -0.00023 -0.00056 -0.00039 -0.00053 -0.00004 -0.00001 0.00048 0.00100 0.00083 0.00079 0.00063 -0.00106 -0.00089 -0.00056 -0.00040 0.00079 0.00086 0.00072 0.00032 0.00039 0.00025 0.00009 0.00006 0.00001 -0.00002 -0.00003 -0.00015 0.00006 -0.00006 -0.00009 -0.00002 -0.00006 0.00001 -0.00004 -0.00015 0.00008 -0.00003 0.00008 0.00011 0.00001 0.00004 -0.00001 -0.00004 0.00010 0.00007 2.66443 2.44337 2.50567 2.77839 2.77532 2.59905 2.56981 2.58381 2.60954 2.56849 2.58770 2.68207 1.97450 2.72722 2.92149 2.06816 2.07224 2.07110 2.06773 2.77560 2.72610 2.85339 2.08475 2.07936 2.08562 2.69342 2.68819 2.65874 2.07147 2.66587 2.05912 2.65705 2.06611 2.65332 2.06728 2.29251 2.28432 2.05105 2.04842 2.29035 1.93936 2.05346 2.09763 2.10749 2.07805 2.02848 2.04631 2.08438 2.06003 2.01634 2.04605 2.02609 2.06284 2.08474 2.01506 2.04703 2.02475 2.21089 2.08484 2.09384 2.10451 2.10626 1.99594 2.18077 2.12265 2.10890 2.05159 1.95676 1.87984 1.93978 1.92937 1.84277 1.91571 2.01736 2.18136 2.08446 2.10940 2.08930 2.08448 2.09183 2.07629 2.11506 2.06391 2.11998 2.09930 2.08030 2.11059 2.09230 2.07126 2.07545 2.13648 2.23095 -0.25717 0.26413 -2.21769 -0.82346 2.35012 -2.36933 0.80425 -3.03240 0.07335 -3.13325 0.00579 3.02601 -0.08014 0.00617 3.12672 -0.04102 3.10314 3.10556 -0.03346 3.12005 -0.02634 -0.02680 3.10999 -2.99567 0.15616 0.13875 -2.99261 -2.60877 0.00241 -0.00103 2.61016 3.08218 -0.06932 -0.06200 3.06969 -3.08860 0.06282 0.07639 -3.05537 -2.24279 -0.11648 1.98255 0.87672 3.00303 -1.18113 3.13872 -0.00127 0.00164 -3.13835 -3.13685 0.00371 -0.00022 3.14033 -0.00100 -3.14146 3.13899 -0.00147 -0.00178 3.13874 3.14088 -0.00179 3.14150 -0.00109 -0.00121 3.13939 -3.14011 0.00249 0.00255 -3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000444 0.000051 0.009002 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.284064e-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 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 12 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 8 8 9 10 11 11 12 11 13 12 16 26 14 10 22 23 24 25 14 14 15 27 28 29 17 18 19 30 20 31 21 32 21 33 1.4101 1.2932 1.3255 1.4702 1.4686 1.3753 1.36 1.3673 1.3809 1.3594 1.3695 1.4193 1.0447 1.4436 1.546 1.0944 1.0966 1.096 1.0942 1.4686 1.4424 1.51 1.1032 1.1003 1.1036 1.4253 1.4225 1.4069 1.0962 1.4107 1.0896 1.406 1.0933 1.4041 1.094 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 9 10 11 11 12 12 16 2 2 3 4 4 10 10 22 4 4 9 9 24 4 4 5 5 5 7 6 6 14 8 8 12 13 13 13 27 27 28 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 11 12 13 16 26 26 3 14 14 22 23 22 23 23 24 25 24 25 25 5 6 6 7 14 14 14 15 15 12 13 13 27 28 29 28 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 131.3887 130.9099 117.5144 117.3603 131.2176 111.1258 117.6561 120.1885 120.7309 119.0793 116.2389 117.2474 119.4214 118.0184 115.5302 117.2324 116.1003 118.179 119.4438 115.4567 117.2846 116.0114 126.6743 119.4489 119.9621 120.5889 120.6717 114.3409 124.9758 121.6096 120.8227 117.5654 112.0996 107.6887 111.1385 110.5589 105.5887 109.7795 115.587 124.9868 119.4256 120.8654 119.7058 119.4288 119.8559 118.9742 121.1698 118.2472 121.467 120.2857 119.1888 120.9314 119.8797 118.6741 118.909 122.4169 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 11 9 9 10 10 12 12 11 11 13 13 11 11 16 16 26 26 12 12 26 26 2 2 3 3 22 22 23 23 5 5 7 7 6 6 15 15 6 6 6 14 14 14 7 7 18 18 7 7 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 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 9 9 10 10 11 11 11 11 11 11 12 12 11 11 13 13 12 12 12 12 16 16 16 16 14 14 14 14 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 22 23 24 25 5 6 5 6 4 6 7 14 4 5 14 15 5 14 5 14 17 18 17 18 12 13 12 13 24 25 24 25 8 13 8 13 8 12 8 12 27 28 29 27 28 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 127.8004 -14.7892 15.201 -127.0247 -47.1817 134.6651 -135.8123 46.0345 -173.708 4.2225 -179.5197 0.3455 173.3451 -4.6084 0.3336 179.1534 -2.2842 177.8515 178.0001 -1.8642 178.8066 -1.4734 -1.4928 178.2272 -171.6158 8.9604 7.9823 -171.4415 -149.4412 0.1404 -0.0582 149.5233 176.5387 -4.0194 -3.5977 175.8442 -176.9031 3.6504 4.4093 -175.0372 -128.5475 -6.7228 113.5506 50.2136 172.0383 -67.6882 179.8302 -0.0761 0.0936 -179.8127 -179.7262 0.2211 -0.0161 179.9312 -0.0523 -179.991 179.8542 -0.0845 -0.0996 179.8453 179.9543 -0.1009 179.9905 -0.0683 -0.07 179.8712 -179.9141 0.1449 0.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1698031999998 AuxInfo=1/0/N:15,19,20,17,18,9,10,13,21,16,14,12,11,1,6,7,5,4,8,2,3/E:(2,3)(4,5)(6,7)(20,21)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:33FO1O1NN2N2NNCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s4s9;s4s5s6;s5s7;s6;s8s12s13;s13;s7;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.661488 0.000000 7.818620 2.149108 0.000000 7.722585 6.259577 6.271735 0.000000 6.291772 4.757719 4.174516 2.377472 0.000000 8.731214 4.127755 4.724150 2.390246 2.440672 0.000000 5.529392 4.153626 2.580268 4.726092 2.359833 4.177423 0.000000 8.443060 1.219504 1.237583 5.579053 3.779889 3.733657 2.935559 0.000000 7.356234 7.428614 7.224986 1.487222 3.101115 3.651083 5.344879 6.657420 0.000000 8.767427 7.176372 7.419670 1.487273 3.639057 3.087384 5.986064 6.627545 1.521023 0.000000 7.505711 4.905259 4.906645 1.408052 1.363397 1.394352 3.596479 4.191592 2.559650 2.556289 0.000000 6.476345 3.623564 2.792199 3.628992 1.385534 2.808308 1.369672 2.523774 4.466492 4.852334 2.356440 0.000000 8.881561 2.783888 3.607019 3.608673 2.806216 1.345875 3.738351 2.498843 4.835350 4.413677 2.351674 2.464951 0.000000 7.874913 2.299184 2.292826 4.151899 2.459093 2.432896 2.462478 1.433619 5.233862 5.212603 2.759135 1.448502 1.441675 0.000000 10.320332 2.593949 4.208164 4.781059 4.287419 2.400373 5.020153 2.971663 6.033949 5.329806 3.689863 3.853607 1.483696 2.564808 0.000000 4.089005 5.591657 3.893868 5.051548 2.867259 5.140244 1.442669 4.372557 5.347876 6.310213 4.228933 2.506460 4.971261 3.825471 6.341942 0.000000 3.608366 6.272351 4.355046 6.212629 4.115296 6.319435 2.428263 5.082478 6.536932 7.544124 5.446312 3.640027 6.050285 4.808328 7.352525 1.410476 0.000000 3.611880 6.521418 5.022944 4.724991 2.906509 5.301800 2.494225 5.327782 4.630668 5.797617 4.177849 3.115370 5.430622 4.528933 6.867360 1.405154 2.450661 0.000000 2.348597 7.660699 5.728113 6.961781 5.083586 7.425562 3.714902 6.465198 7.048157 8.233823 6.402771 4.858765 7.299429 6.121255 8.652485 2.425287 1.393622 2.825689 0.000000 2.347996 7.868370 6.254446 5.667215 4.161464 6.578069 3.758917 6.661962 5.318863 6.662881 5.360586 4.478056 6.793493 5.904450 8.243796 2.421063 2.821022 1.396395 2.458646 0.000000 1.334007 8.331652 6.516009 6.695643 5.067418 7.503886 4.195640 7.112738 6.489698 7.817077 6.333724 5.160800 7.585175 6.548407 9.011539 2.754998 2.396937 2.399931 1.399672 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6.766497 8.147659 6.331060 9.008902 7.403057 8.653792 3.192825 2.578665 0.000000 10.076027 7.905981 8.300553 2.183557 4.507838 3.713465 6.868268 7.380844 2.291379 1.094199 3.376675 5.693790 5.070975 5.972192 5.817863 7.327420 8.751693 6.712333 9.527951 7.692719 9.032710 2.621472 3.192148 1.851860 0.000000 6.128268 3.656004 1.681017 5.548560 3.245698 4.669872 1.044716 2.405036 6.302195 6.826362 4.331089 1.999548 3.937238 2.510367 5.055809 2.117156 2.545539 3.430483 3.951289 4.568761 4.746600 6.888247 6.059131 6.941731 7.687168 0.000000 10.830258 2.461772 4.189668 5.524720 4.864476 3.214615 5.269503 2.974807 6.724909 6.050464 4.397601 4.271399 2.179632 2.910093 1.103207 6.647977 7.547513 7.371885 8.915638 8.767453 9.427708 7.666442 6.792564 5.636242 6.644071 5.094148 0.000000 11.210242 3.801940 5.412568 4.591636 4.714315 2.415878 5.856764 4.109595 5.856762 4.880117 3.794633 4.597793 2.121481 3.476398 1.100328 7.133103 8.256311 7.554902 9.554278 8.954407 9.833484 6.741473 6.158473 4.520461 5.258351 5.967372 1.811174 0.000000 10.963220 2.490275 4.429340 5.365697 4.881293 3.115298 5.423413 3.126386 6.759033 6.045669 4.323601 4.362585 2.168006 3.002052 1.103634 6.789668 7.742052 7.450412 9.099568 8.852342 9.562766 7.541905 7.078729 5.904664 6.431709 5.302343 1.757684 1.802945 0.000000 4.585368 5.719013 3.482190 7.182234 4.875119 6.772652 2.602212 4.566501 7.624259 8.474828 6.165886 3.961941 6.182010 4.774285 7.330923 2.186660 1.096180 3.451941 2.167179 3.921265 3.409955 8.026929 7.233705 8.669665 9.360821 2.277209 7.315937 8.232807 7.553806 0.000000 4.603098 6.576913 5.321815 3.639251 2.216255 4.623470 2.772105 5.362936 3.621943 4.841258 3.349422 2.883297 5.003200 4.328944 6.512643 2.170844 3.441237 1.089621 3.935607 2.183690 3.424882 3.782419 3.370608 5.345228 5.638588 3.800890 6.980982 6.929959 7.005520 4.344906 0.000000 2.650253 8.207295 5.992300 8.512806 6.428103 8.678504 4.592874 7.019476 8.597173 9.754022 7.788034 5.914149 8.341205 7.014010 9.623494 3.462118 2.186518 3.939281 1.093338 3.446567 2.173189 8.759535 8.119508 10.066465 10.616217 4.642523 9.683356 10.440830 9.894421 2.516373 5.028831 0.000000 2.646216 8.837022 7.224275 5.857964 4.752147 7.145077 4.696037 7.571221 5.391753 6.855366 5.833618 5.262912 7.523799 6.730297 9.030991 3.450610 3.918796 2.184789 3.444587 1.093959 2.167614 5.172119 5.011512 7.417033 7.558896 5.554895 9.447711 9.464264 9.496786 5.014958 2.536975 4.335080 0.000000 0.4100475 0.1926041 0.1318149 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= 224 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9701 LenP2D= 31156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.82444640970 -1024.96423851250 -0.139792102806 -1025.11150601481 -0.147267502308 -1023.80502335696 1.306482657856 -1025.05181793846 -1.246794581509 -1025.22257512852 -0.170757190057 -1025.22670125717 -0.004126128647 -1025.22858727259 -0.001886015419 -1025.22879271467 -0.000205442079 -1025.22884234474 -0.000049630070 -1025.22896291140 -0.000120566659 -1025.22895937374 0.000003537653 -1025.22896349202 -0.000004118278 -1025.22896345246 0.000000039562 -1025.22896360581 -0.000000153354 -1025.22896361114 -0.000000005324 -1025.22896361163 -0.000000000495 -1025.22896361166 -0.000000000024 -1025.22896361167 -0.000000000013 -1025.22896361 19 1.021459306265e+03 -5.608096235317e+03 1.955469986920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36235510e-01 -1.44683951e+00 5.59943878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.056417210 -0.018005168 -0.006362095 0.089612245 0.041931138 0.005438713 -0.080722163 0.055725137 -0.005302090 0.001022785 0.016671665 0.017032561 0.002928326 0.002504700 -0.002145708 -0.006602470 -0.021465732 -0.003328873 -0.017001506 0.005145741 -0.002022843 -0.012707674 -0.068748053 -0.000608513 -0.011208262 -0.007497499 -0.007339671 0.011183518 -0.008399703 -0.004579763 0.003759920 0.011504873 -0.006407652 0.000058619 -0.006096585 0.003866441 -0.008561444 0.004147667 0.001395592 0.002141768 -0.023441345 -0.001592018 0.023538562 0.005216672 0.001900393 0.018516310 0.007484210 0.000742167 0.005147677 0.003862836 0.000904224 0.005605137 -0.005290303 0.006266973 -0.004362727 0.002442934 -0.002617926 0.000797500 -0.003179002 0.002035393 0.035621446 0.012357290 0.002995221 0.003749224 -0.000855566 -0.000695152 0.003653626 0.005988395 0.003174533 -0.003475957 0.006417107 0.002005914 -0.003917447 -0.000230652 -0.001341829 0.009549799 -0.015753810 -0.000753360 -0.000131403 0.000548932 -0.001256152 -0.006707924 -0.004538274 -0.000616498 -0.000692055 -0.000277360 0.002015214 0.002247977 0.001757450 -0.000801651 -0.000036011 0.002177425 -0.001624592 -0.003284696 -0.000707170 -0.000681520 -0.003305488 -0.001397950 0.000304566 0.089612245 0.018497315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1025.25819866601 -1025.25855121374 -0.000352547736 -1025.25855211999 -0.000000906251 -1025.25855134172 0.000000778271 -1025.25855271836 -0.000001376643 -1025.25859189883 -0.000039180470 -1025.25859192553 -0.000000026697 -1025.25859184594 0.000000079589 -1025.25859210390 -0.000000257955 -1025.25859225511 -0.000000151210 -1025.25859226045 -0.000000005349 -1025.25859226059 -0.000000000140 -1025.25859226064 -0.000000000047 -1025.25859226062 0.000000000025 -1025.25859226 14 1.020710761843e+03 -5.571496581249e+03 1.937615341307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -24.276942 -18.795215 -18.795080 -14.210974 -14.056239 -14.055995 -14.020521 -14.017704 -10.029565 -10.025419 -9.995661 -9.992678 -9.983730 -9.971861 -9.969999 -9.968593 -9.930560 -9.928847 -9.926583 -9.920652 -9.900576 -1.104747 -1.101447 -0.963950 -0.945623 -0.925874 -0.894040 -0.837838 -0.800757 -0.780498 -0.725124 -0.702987 -0.699823 -0.677070 -0.624493 -0.608087 -0.596225 -0.584317 -0.565401 -0.552240 -0.523132 -0.517744 -0.498769 -0.488605 -0.480177 -0.476209 -0.468228 -0.466899 -0.434906 -0.424706 -0.416823 -0.411299 -0.398378 -0.396752 -0.386607 -0.384371 -0.374949 -0.369882 -0.361143 -0.356229 -0.350123 -0.346654 -0.335331 -0.322348 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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0.358094 0.245838 0.243778 0.259217 0.247527 0.318176 0.259018 0.252940 0.00000 3.06705891e-01 -1.91197415e+00 7.68202049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7796 -4.8598 1.9526 5.2950 -133.8060 -114.7810 -121.0864 -13.2700 2.7467 -3.1337 -10.5815 8.4435 2.1380 -13.2700 2.7467 -3.1337 122.2141 -140.3772 46.6303 -39.5502 3.2630 31.8253 17.4656 -3.0974 31.2380 0.8191 -6962.1263 -3023.3474 -256.6211 -24.0344 -329.8448 -159.2745 189.9765 -293.5028 178.5268 -1475.0401 -1103.9680 -558.8202 44.9695 -33.6207 50.7533 0 -1025.2585923 4.929E-9 1.072E-4 -7.8670995,6.277527,1.5895725,-9.8659354,2.0421219,-2.3298456 C01 [X(C13H12F1N5O2)] 0.3067059 -1.9119741 0.768202 @ 0.000135754 0.000031410 0.000016250 -0.000250098 -0.000133690 0.000001869 -0.000403342 0.000198668 -0.000031390 0.000037817 -0.000060992 -0.000131394 0.000053448 -0.000001337 0.000038259 -0.000018275 0.000136218 0.000009986 0.000039893 -0.000103294 -0.000006483 0.000677930 -0.000240582 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AuxInfo=1/0/N:15,19,20,17,18,9,10,13,21,16,14,12,11,1,6,7,5,4,8,2,3/E:(2,3)(4,5)(6,7)(20,21)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:33FO1O1NN2N2NNCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s4s9;s4s5s6;s5s7;s6;s8s12s13;s13;s7;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243597 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12FN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.1698031999998 0 1 AuxInfo=1/0/N:15,19,20,17,18,9,10,13,21,16,14,12,11,1,6,7,5,4,8,2,3/E:(2,3)(4,5)(6,7)(20,21)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:33FO1O1NN2N2NNCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s4s9;s4s5s6;s5s7;s6;s8s12s13;s13;s7;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9809.inp" -scrdir="/scratch/" chk=000243597-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 000243597 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 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000666 0.000119 0.056366 0.013110 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.937422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.9118531706 234 552 234 75 75 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1698031999998 AuxInfo=1/0/N:15,19,20,17,18,9,10,13,21,16,14,12,11,1,6,7,5,4,8,2,3/E:(2,3)(4,5)(6,7)(20,21)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:33FO1O1NN2N2NNCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s4s9;s4s5s6;s5s7;s6;s8s12s13;s13;s7;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.753707 0.000000 7.738503 2.270077 0.000000 8.213680 6.282622 6.307461 0.000000 6.634337 4.829602 4.229419 2.335776 0.000000 9.079494 4.205151 4.820772 2.337575 2.449454 0.000000 5.629097 4.211868 2.581742 4.697552 2.363545 4.188538 0.000000 8.481566 1.293208 1.325502 5.540284 3.778834 3.750674 2.923540 0.000000 7.904124 7.521033 7.286073 1.470223 3.113028 3.660811 5.352686 6.670541 0.000000 9.306362 7.260541 7.495206 1.468584 3.657994 3.085254 6.000896 6.641086 1.545982 0.000000 7.904178 4.952462 4.960380 1.375320 1.359971 1.380925 3.588405 4.172377 2.593616 2.587205 0.000000 6.666827 3.716431 2.863981 3.575862 1.367344 2.819680 1.369473 2.542291 4.457503 4.852739 2.331796 0.000000 9.137953 2.852279 3.702115 3.571504 2.821856 1.359378 3.749326 2.509689 4.857514 4.424797 2.341009 2.489546 0.000000 8.041316 2.380020 2.387695 4.100358 2.456041 2.434939 2.465580 1.443637 5.238935 5.214310 2.729877 1.468586 1.442414 0.000000 10.584756 2.707934 4.362297 4.745730 4.326471 2.412526 5.074159 3.049204 6.051519 5.319563 3.690131 3.919358 1.510050 2.618765 0.000000 4.213726 5.607914 3.796608 5.167449 2.979814 5.231669 1.419304 4.321895 5.498439 6.460461 4.337113 2.539953 5.026544 3.840614 6.420957 0.000000 3.699680 6.187369 4.069170 6.592319 4.378673 6.530211 2.406898 4.948546 6.886719 7.875970 5.727006 3.740177 6.154874 4.834438 7.446904 1.425281 0.000000 3.711398 6.658181 5.077812 4.670522 2.924119 5.371349 2.520584 5.388061 4.690364 5.891258 4.205794 3.140380 5.522035 4.597982 7.009356 1.422527 2.459106 0.000000 2.422374 7.591775 5.460447 7.433198 5.389752 7.693252 3.715776 6.353192 7.509250 8.672706 6.748258 4.979752 7.447202 6.176824 8.787982 2.463421 1.406946 2.846127 0.000000 2.423642 7.980145 6.247522 5.792052 4.287026 6.734895 3.785466 6.700380 5.557966 6.915929 5.511963 4.542495 6.931673 5.991607 8.419815 2.451868 2.825089 1.410698 2.462687 0.000000 1.410109 8.358460 6.380219 7.063087 5.320858 7.750274 4.219376 7.082166 6.910327 8.225646 6.627368 5.270808 7.750231 6.633850 9.186560 2.803619 2.414293 2.427635 1.406009 1.404065 0.000000 7.785833 8.310419 7.980359 2.186799 3.751879 4.515137 5.891883 7.427531 1.094425 2.291312 3.386587 5.118368 5.704692 6.010365 6.926804 5.848215 7.200755 4.849917 7.673233 5.519730 6.917192 0.000000 7.428474 7.565115 7.126832 2.200073 3.109361 3.987347 5.112676 6.633210 1.096587 2.277129 2.893691 4.365358 5.036245 5.253717 6.273202 5.157390 6.482929 4.346126 7.054091 5.152975 6.456254 1.853309 0.000000 9.769028 7.127570 7.479511 2.197951 3.977560 3.069322 6.197725 6.583357 2.278489 1.095987 2.883814 5.019083 4.319875 5.212352 5.046518 6.766497 8.147659 6.331059 9.008902 7.403057 8.653791 3.192824 2.578665 0.000000 10.076028 7.905981 8.300553 2.183557 4.507838 3.713466 6.868268 7.380844 2.291380 1.094199 3.376675 5.693790 5.070975 5.972193 5.817863 7.327420 8.751694 6.712333 9.527952 7.692720 9.032710 2.621472 3.192148 1.851859 0.000000 6.128268 3.656005 1.681017 5.548560 3.245697 4.669872 1.044716 2.405036 6.302194 6.826362 4.331089 1.999548 3.937238 2.510368 5.055809 2.117155 2.545539 3.430482 3.951289 4.568761 4.746599 6.888247 6.059131 6.941730 7.687168 0.000000 10.830259 2.461772 4.189669 5.524720 4.864476 3.214615 5.269503 2.974807 6.724909 6.050465 4.397602 4.271399 2.179632 2.910093 1.103207 6.647977 7.547514 7.371886 8.915639 8.767454 9.427708 7.666442 6.792565 5.636242 6.644071 5.094148 0.000000 11.210242 3.801940 5.412569 4.591635 4.714314 2.415878 5.856763 4.109595 5.856762 4.880117 3.794633 4.597792 2.121480 3.476398 1.100328 7.133103 8.256311 7.554902 9.554278 8.954407 9.833483 6.741472 6.158473 4.520461 5.258350 5.967372 1.811174 0.000000 10.963220 2.490275 4.429341 5.365696 4.881293 3.115297 5.423413 3.126386 6.759032 6.045668 4.323601 4.362585 2.168006 3.002051 1.103634 6.789667 7.742052 7.450411 9.099569 8.852342 9.562765 7.541904 7.078729 5.904664 6.431708 5.302344 1.757685 1.802945 0.000000 4.585368 5.719013 3.482190 7.182235 4.875120 6.772652 2.602213 4.566501 7.624260 8.474828 6.165886 3.961942 6.182011 4.774285 7.330923 2.186661 1.096180 3.451942 2.167180 3.921265 3.409955 8.026929 7.233706 8.669665 9.360821 2.277209 7.315938 8.232808 7.553807 0.000000 4.603098 6.576913 5.321815 3.639252 2.216255 4.623470 2.772104 5.362935 3.621943 4.841258 3.349422 2.883297 5.003200 4.328944 6.512643 2.170843 3.441237 1.089620 3.935607 2.183690 3.424881 3.782419 3.370609 5.345228 5.638588 3.800890 6.980982 6.929958 7.005519 4.344906 0.000000 2.650253 8.207295 5.992300 8.512807 6.428104 8.678505 4.592874 7.019476 8.597174 9.754022 7.788034 5.914149 8.341205 7.014010 9.623494 3.462118 2.186517 3.939282 1.093338 3.446567 2.173190 8.759535 8.119509 10.066465 10.616218 4.642522 9.683356 10.440830 9.894421 2.516373 5.028831 0.000000 2.646217 8.837022 7.224276 5.857964 4.752147 7.145077 4.696038 7.571221 5.391753 6.855366 5.833617 5.262912 7.523799 6.730298 9.030991 3.450610 3.918796 2.184790 3.444587 1.093959 2.167614 5.172118 5.011512 7.417033 7.558896 5.554894 9.447711 9.464264 9.496786 5.014958 2.536975 4.335081 0.000000 C13H12FN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1698031999998 AuxInfo=1/0/N:15,19,20,17,18,9,10,13,21,16,14,12,11,1,6,7,5,4,8,2,3/E:(2,3)(4,5)(6,7)(20,21)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,20.1,21.1/rA:33FO1O1NN2N2NNCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s4s9;s4s5s6;s5s7;s6;s8s12s13;s13;s7;s16;s16;s17;s18;s1s19s20;s9;s9;s10;s10;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4100475 0.1926041 0.1318149 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= 11325 NPrTT= 59130 LenC2= 9701 LenP2D= 31156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.83801260495 -1024.97080457523 -0.132791970276 -1025.05935476737 -0.088550192142 -1023.48746594425 1.571888823125 -1025.06592355568 -1.578457611437 -1025.25132747176 -0.185403916079 -1025.25444769090 -0.003120219143 -1025.25790698864 -0.003459297734 -1025.25849620221 -0.000589213573 -1025.25855115969 -0.000054957483 -1025.25857637360 -0.000025213911 -1025.25857333509 0.000003038514 -1025.25857685172 -0.000003516628 -1025.25857692416 -0.000000072439 -1025.25857710473 -0.000000180569 -1025.25857712307 -0.000000018344 -1025.25857712359 -0.000000000521 -1025.25857712372 -0.000000000126 -1025.25857712376 -0.000000000038 -1025.25857712 19 1.020710805010e+03 -5.571496526565e+03 1.937615291261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500048. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.16D+03 2.57D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 8.50D+02 1.20D+01. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.14D+00 1.57D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.51D-03 4.56D-03. 88 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.90D-07 5.63D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.38D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 7.85D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.022 3.829 268.174 2.867 -6.291 82.579 650.497 29.169 648.185 18.394 -30.571 133.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2598.800S 2018-01-20T16:57:49.000+01:00 -24.27694 -18.79522 -18.79508 -14.21097 -14.05624 -14.05600 -14.02052 -14.01770 -10.02956 -10.02542 -9.99566 -9.99268 -9.98372 -9.97186 -9.97000 -9.96860 -9.93056 -9.92884 -9.92658 -9.92064 -9.90058 -1.10475 -1.10145 -0.96395 -0.94563 -0.92588 -0.89404 -0.83784 -0.80076 -0.78050 -0.72513 -0.70298 -0.69982 -0.67707 -0.62449 -0.60809 -0.59623 -0.58432 -0.56540 -0.55224 -0.52313 -0.51774 -0.49877 -0.48861 -0.48018 -0.47621 -0.46823 -0.46690 -0.43491 -0.42471 -0.41683 -0.41130 -0.39837 -0.39675 -0.38661 -0.38437 -0.37495 -0.36988 -0.36114 -0.35623 -0.35012 -0.34665 -0.33533 -0.32235 -0.31297 -0.29264 -0.28373 -0.26957 -0.26388 -0.25659 -0.24823 -0.24053 -0.22649 -0.21847 -0.20480 -0.13485 -0.08093 -0.06235 -0.05576 -0.02695 0.02458 0.03980 0.04914 0.05126 0.06766 0.06865 0.08139 0.08596 0.09112 0.10152 0.10582 0.12160 0.13063 0.13189 0.13679 0.14066 0.14448 0.15950 0.16724 0.17640 0.17943 0.18818 0.19005 0.19270 0.20712 0.21037 0.22285 0.23066 0.23181 0.23831 0.24510 0.24893 0.25392 0.25929 0.26679 0.27094 0.27886 0.28365 0.29068 0.29495 0.31021 0.31347 0.31651 0.32059 0.32159 0.32444 0.33549 0.34562 0.34847 0.35965 0.36214 0.36568 0.37258 0.37988 0.38231 0.38924 0.39197 0.39831 0.40828 0.41124 0.41553 0.42249 0.43250 0.43974 0.44774 0.48500 0.48725 0.48962 0.50572 0.52180 0.53237 0.54977 0.55406 0.56362 0.57249 0.58107 0.59786 0.60607 0.61920 0.63547 0.64101 0.65130 0.67986 0.69406 0.69791 0.71164 0.72412 0.73135 0.74485 0.78189 0.80120 0.81287 0.82788 0.84825 0.85569 0.87202 0.87564 0.88143 0.88859 0.89360 0.90698 0.91660 0.92654 0.96371 0.97383 0.98241 0.99838 1.00640 1.02034 1.04975 1.07370 1.08616 1.09012 1.10085 1.12081 1.13613 1.15585 1.16633 1.17751 1.23653 1.25753 1.28096 1.30750 1.32616 1.34542 1.36922 1.42242 1.44175 1.46123 1.54823 1.60783 1.75285 1.93381 22.25596 22.34125 22.43112 22.43656 22.50223 22.54121 22.55203 22.56416 22.60505 22.63066 22.66175 22.66987 22.75246 31.34661 31.45556 31.50727 31.52977 31.55058 41.46322 41.55791 52.98775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.205225 -0.205718 -0.284258 -0.058614 -0.095816 -0.061121 -0.445634 0.041769 -0.405490 -0.389850 -0.102785 0.199088 0.198742 0.030450 -0.741157 0.421026 -0.411654 -0.280744 -0.345794 -0.370885 0.322353 0.249932 0.252286 0.254282 0.250412 0.358114 0.245808 0.243771 0.259196 0.247465 0.318128 0.259011 0.252909 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 21 F O O N N N N N C C C C C C C C C C C C C -0.205225 -0.205718 -0.284258 -0.058614 -0.095816 -0.061121 -0.087520 0.041769 0.096728 0.114844 -0.102785 0.199088 0.198742 0.030450 0.007618 0.421026 -0.164189 0.037384 -0.086783 -0.117976 0.322353 0.00000 -4.99190278e-01 1.95715123e+00 5.09648899e-01 3.19021699e+02 3.82919647e+00 2.68173848e+02 2.86691231e+00 -6.29124826e+00 8.25793764e+01 -5.9089 -0.0005 -0.0002 0.0005 2.8545 5.7209 25.0999 32.5575 41.2063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0380 32.5250 41.2049 62.1261 73.9636 92.5568 111.3110 147.5856 171.6505 201.2723 209.7929 234.4113 240.4029 253.4457 290.5507 312.8474 341.6457 359.6369 380.6707 388.9257 416.7692 450.9258 506.2872 518.1859 523.6415 542.4533 576.3283 596.0786 629.0636 650.3638 701.1837 705.6429 716.5170 743.2840 769.3384 780.4554 791.5195 810.1950 835.3457 839.6067 841.7340 917.4424 940.0082 948.2495 960.1411 980.8731 986.7821 1002.1648 1016.2919 1038.5779 1054.4682 1067.0894 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