Gaussian 09 GINC-KIMIK2034 CBGUSER 000005790 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.10510319999986 0 1 AuxInfo=1/0/N:11,15,13,16,9,12,10,17,14,1,8,7,4,3,6,5,2/CRV:2.3,4.3,8.3,9.3,15.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s5s7s8;s7;s1s15;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s15;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24421.inp" -scrdir="/scratch/" chk=000005790.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005790 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 10 12 9 25 13 28 14 17 10 14 15 14 17 27 11 12 18 11 19 20 21 13 22 23 24 16 26 17 1.3453 1.4346 1.4407 1.4259 0.9724 1.4185 0.9724 1.233 1.2262 1.4337 1.4158 1.3891 1.4038 1.3884 1.0163 1.5113 1.5223 1.0939 1.5201 1.0964 1.0967 1.0946 1.5232 1.0956 1.0922 1.0953 1.3313 1.0772 1.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 10 10 14 14 14 17 3 3 3 11 11 12 2 2 2 7 7 11 9 9 9 10 10 20 2 2 2 9 9 13 4 4 4 12 12 23 5 5 7 7 7 16 1 1 15 6 6 8 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 25 28 14 15 15 17 27 27 11 12 18 12 18 18 7 11 19 11 19 19 10 20 21 20 21 21 9 13 22 13 22 22 12 23 24 23 24 24 7 8 8 16 26 26 15 17 17 8 16 16 109.2871 107.3968 107.1157 121.1908 118.4772 120.3319 126.9051 116.4472 116.6477 109.6853 109.8984 107.5369 103.0865 113.3629 113.2183 109.3257 107.342 107.2771 112.8178 109.7778 110.1193 102.4913 109.6595 114.1668 111.0988 111.511 107.8899 106.2596 107.9035 106.9401 112.8939 112.3369 110.1557 108.8441 108.99 107.9276 113.1095 109.9097 107.9293 123.7724 121.0374 115.1901 122.9641 118.9357 118.0978 122.4715 116.5735 120.9549 124.802 121.5442 113.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 12 12 12 10 10 10 25 25 25 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 27 27 14 14 27 27 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 7 7 7 19 19 19 2 2 2 9 9 9 22 22 22 7 7 26 26 1 1 15 15 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 7 11 19 9 13 22 11 12 18 12 23 24 2 11 19 2 11 19 5 8 5 8 16 26 16 26 5 7 5 7 6 16 6 16 10 20 21 10 20 21 10 20 21 2 13 22 2 13 22 2 13 22 9 20 21 9 20 21 9 20 21 4 23 24 4 23 24 4 23 24 1 17 1 17 6 8 6 8 -131.6691 -8.9827 109.3447 -12.7379 108.5996 -132.9152 63.6508 176.3096 -60.0428 179.024 -57.1939 59.7752 -147.1335 93.5102 -29.7101 32.8917 -86.4646 150.3151 -0.0396 179.9936 179.9348 -0.032 179.9907 -0.5883 0.0157 179.4367 -179.9431 0.0247 0.0329 -179.9994 179.9586 0.0 -0.0173 -179.9759 83.6364 -158.2856 -37.0977 -33.3824 84.6956 -154.1165 -156.1552 -38.0772 83.1107 -87.6652 154.2506 28.9482 29.2027 -88.8815 145.8162 152.0721 33.9878 -91.3145 26.8719 -90.1818 149.4214 147.3702 30.3165 -90.0804 -89.5995 153.3468 32.95 62.412 -58.8845 -179.584 179.53 58.2335 -62.466 -53.9955 -175.2921 64.0084 -179.9781 0.0114 0.5963 -179.4142 0.0112 179.9713 -179.9789 -0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7014 LenP2D= 23605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.60D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00473 0.00689 0.01035 0.01280 0.01378 0.01448 0.01544 0.01616 0.01740 0.01862 0.02064 0.02298 0.02719 0.03200 0.03653 0.04306 0.04322 0.05166 0.05289 0.05517 0.05918 0.06095 0.06138 0.06729 0.07127 0.07151 0.07889 0.08241 0.09171 0.11441 0.11879 0.13678 0.15261 0.15722 0.16013 0.16077 0.16715 0.17606 0.19034 0.21243 0.22063 0.23234 0.23800 0.24322 0.24931 0.25185 0.25212 0.26794 0.29973 0.30360 0.31369 0.31981 0.33034 0.34049 0.34112 0.34186 0.34277 0.34297 0.34455 0.34783 0.35217 0.36831 0.38657 0.40550 0.41901 0.42448 0.43176 0.44739 0.44984 0.46149 0.48788 0.52548 0.52924 0.53826 0.57914 0.89237 0.92197 RFO step: Lambda=-2.23682425D-07. 1 2 0.00061788 0.00000036 0.00000087 0.00000084 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 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 D75 D76 D77 D78 2.64010 2.73576 2.81408 2.77200 1.87163 2.77147 1.87045 2.38986 2.37940 2.86172 2.66708 2.63344 2.65410 2.70757 1.93783 2.93043 2.91097 2.09806 2.93871 2.08210 2.08643 2.08070 2.90411 2.08026 2.10168 2.09849 2.58977 2.07334 2.76873 1.91252 1.91049 1.91819 2.02064 2.12299 2.13839 2.24573 2.01626 2.02119 1.97230 1.85155 1.92807 1.80284 1.94484 1.95942 1.89886 1.87470 1.90072 1.96166 1.85957 1.96702 1.81969 1.93080 1.97230 1.92355 1.93953 1.87837 1.82155 1.95463 1.83971 1.96121 1.95075 1.93000 1.86753 1.93164 1.94481 1.93648 1.88810 1.89513 2.13753 2.15540 1.99023 2.10498 2.03505 2.14315 2.08979 2.04549 2.14787 2.11622 2.22817 1.93879 -1.97007 0.15758 2.29280 -0.47004 1.65598 -2.52755 1.00671 2.96995 -1.18552 3.00007 -1.17125 0.93941 -2.96646 1.24283 -0.91978 0.12445 -1.94945 2.17113 -0.03762 3.11202 -3.12804 0.02160 -3.11983 0.01791 -0.03237 3.10537 -3.13386 -0.00041 0.01030 -3.13944 3.13498 -0.00925 -0.00918 3.12977 1.50691 -2.70875 -0.60132 -0.48594 1.58160 -2.59416 -2.59311 -0.52557 1.58185 -1.49510 2.66640 0.48462 0.58328 -1.53840 2.56300 2.68051 0.55883 -1.62296 0.21513 -1.85735 2.34510 2.30314 0.23066 -1.85007 -1.87840 2.33230 0.25158 0.90684 -1.20194 3.00418 2.95068 0.84189 -1.23518 -1.13938 3.03501 0.95795 -3.13063 0.02111 0.01507 -3.11638 0.00578 -3.13296 3.13747 -0.00127 -0.00005 -0.00008 -0.00001 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00009 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00003 0.00004 0.00002 0.00002 -0.00005 0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00010 -0.00005 -0.00005 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00009 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00007 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00019 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00005 -0.00001 0.00000 0.00005 0.00006 -0.00008 0.00002 -0.00004 0.00005 -0.00001 -0.00008 0.00007 -0.00005 -0.00001 0.00008 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00005 -0.00005 0.00017 0.00000 0.00001 -0.00008 -0.00013 0.00009 0.00002 0.00012 -0.00008 -0.00003 0.00025 0.00006 -0.00032 0.00007 0.00006 -0.00012 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00004 -0.00007 0.00003 0.00043 0.00039 0.00038 -0.00045 -0.00033 -0.00031 -0.00024 -0.00025 -0.00025 -0.00049 -0.00020 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0.00012 -0.00006 0.00005 -0.00003 -0.00054 -0.00057 -0.00050 -0.00019 -0.00022 -0.00015 -0.00070 -0.00073 -0.00066 0.00013 -0.00015 -0.00008 -0.00009 -0.00037 -0.00030 -0.00015 -0.00043 -0.00037 0.00014 0.00017 -0.00048 -0.00045 0.00150 -0.00112 0.00147 -0.00114 2.64002 2.73529 2.81403 2.77175 1.87156 2.77145 1.87045 2.38985 2.37932 2.86198 2.66710 2.63336 2.65404 2.70773 1.93782 2.93049 2.91091 2.09812 2.93876 2.08215 2.08646 2.08069 2.90429 2.08027 2.10169 2.09853 2.58982 2.07347 2.76879 1.91256 1.91060 1.91820 2.02044 2.12314 2.13850 2.24571 2.01640 2.02107 1.97232 1.85168 1.92812 1.80285 1.94477 1.95928 1.89917 1.87477 1.90092 1.96154 1.85936 1.96681 1.81961 1.93084 1.97233 1.92362 1.93961 1.87824 1.82145 1.95468 1.83982 1.96103 1.95068 1.93020 1.86782 1.93166 1.94453 1.93658 1.88803 1.89506 2.13745 2.15551 1.99020 2.10498 2.03529 2.14291 2.08991 2.04540 2.14783 2.11619 2.22819 1.93881 -1.96952 0.15821 2.29334 -0.47052 1.65525 -2.52794 1.00742 2.97075 -1.18477 3.00038 -1.17062 0.93978 -2.96737 1.24171 -0.92042 0.12493 -1.94918 2.17188 -0.03735 3.11189 -3.12918 0.02006 -3.12000 0.01832 -0.03106 3.10726 -3.13384 0.00001 0.00985 -3.13948 3.13341 -0.00841 -0.01029 3.13108 1.50734 -2.70826 -0.60096 -0.48568 1.58191 -2.59398 -2.59265 -0.52507 1.58224 -1.49510 2.66652 0.48466 0.58337 -1.53820 2.56312 2.68044 0.55888 -1.62299 0.21459 -1.85792 2.34461 2.30296 0.23044 -1.85021 -1.87910 2.33157 0.25092 0.90697 -1.20209 3.00409 2.95059 0.84152 -1.23548 -1.13954 3.03458 0.95758 -3.13048 0.02128 0.01459 -3.11684 0.00728 -3.13407 3.13895 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000023 0.002121 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.497650e-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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 10 12 9 25 13 28 14 17 10 14 15 14 17 27 11 12 18 11 19 20 21 13 22 23 24 16 26 17 1.3971 1.4477 1.4891 1.4669 0.9904 1.4666 0.9898 1.2647 1.2591 1.5144 1.4114 1.3936 1.4045 1.4328 1.0255 1.5507 1.5404 1.1102 1.5551 1.1018 1.1041 1.1011 1.5368 1.1008 1.1122 1.1105 1.3704 1.0972 1.4652 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 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 10 9 13 10 10 14 14 14 17 3 3 3 11 11 12 2 2 2 7 7 11 9 9 9 10 10 20 2 2 2 9 9 13 4 4 4 12 12 23 5 5 7 7 7 16 1 1 15 6 6 8 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 25 28 14 15 15 17 27 27 11 12 18 12 18 18 7 11 19 11 19 19 10 20 21 20 21 21 9 13 22 13 22 22 12 23 24 23 24 24 7 8 8 16 26 26 15 17 17 8 16 16 109.5792 109.4629 109.904 115.7739 121.6382 122.521 128.6709 115.523 115.8059 113.0044 106.0857 110.4704 103.295 111.4314 112.2664 108.7967 107.4124 108.9034 112.3949 106.5458 112.7018 104.2607 110.6267 113.0044 110.2116 111.1267 107.6226 104.3674 111.9922 105.4079 112.3689 111.7698 110.5808 107.0017 110.6746 111.4295 110.9521 108.1804 108.5829 122.4717 123.4951 114.0316 120.6067 116.5997 122.7933 119.7359 117.1981 123.0636 121.2504 127.6648 111.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D75 D76 D77 12 12 12 10 10 10 25 25 25 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 27 27 14 14 27 27 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 7 7 7 19 19 19 2 2 2 9 9 9 22 22 22 7 7 26 26 1 1 15 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 7 11 19 9 13 22 11 12 18 12 23 24 2 11 19 2 11 19 5 8 5 8 16 26 16 26 5 7 5 7 6 16 6 16 10 20 21 10 20 21 10 20 21 2 13 22 2 13 22 2 13 22 9 20 21 9 20 21 9 20 21 4 23 24 4 23 24 4 23 24 1 17 1 17 6 8 6 -112.8769 9.0289 131.3677 -26.9314 94.8806 -144.8177 57.6802 170.1653 -67.9252 171.8912 -67.1079 53.824 -169.9656 71.2089 -52.6994 7.1305 -111.695 124.3967 -2.1556 178.3058 -179.2235 1.2379 -178.753 1.0261 -1.8544 177.9246 -179.5567 -0.0235 0.5902 -179.8766 179.6212 -0.5301 -0.526 179.3226 86.3393 -155.1997 -34.4532 -27.8421 90.6189 -148.6346 -148.574 -30.1131 90.6334 -85.6631 152.7737 27.7667 33.4193 -88.144 146.8491 153.5817 32.0184 -92.9885 12.3258 -106.4186 134.3646 131.9602 13.2158 -106.001 -107.6245 133.6311 14.4143 51.9583 -68.8663 172.1266 169.0613 48.2367 -70.7704 -65.2819 173.8934 54.8863 -179.3717 1.2093 0.8633 -178.5557 0.3312 -179.5053 179.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.10510319999986 AuxInfo=1/0/N:11,15,13,16,9,12,10,17,14,1,8,7,4,3,6,5,2/CRV:2.3,4.3,8.3,9.3,15.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s5s7s8;s7;s1s15;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s15;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790608 0.000000 7.433750 3.061465 0.000000 4.869764 2.802519 4.772512 0.000000 5.407838 4.128365 5.152637 6.667254 0.000000 2.718675 6.090255 8.432808 7.141624 4.615238 0.000000 3.631048 2.339833 4.394530 4.452003 2.337881 4.071215 0.000000 3.611092 4.657237 6.587807 6.509880 2.296986 2.318252 2.380575 0.000000 6.250430 2.370909 1.425939 3.762616 4.887206 7.482324 3.603000 5.876435 0.000000 4.770187 1.434610 2.991251 4.017690 2.850834 5.503467 1.433667 3.718625 2.363956 0.000000 5.423038 2.380899 2.401900 4.330085 3.574181 6.248524 2.460934 4.530168 1.511285 1.520054 0.000000 5.583900 1.440725 2.414183 2.393324 5.192461 7.166731 3.437102 5.811572 1.522291 2.345033 2.375535 0.000000 5.014835 2.396890 3.730542 1.418488 6.041148 7.047754 3.934900 6.141782 2.538036 3.296111 3.176841 1.523202 0.000000 4.175297 3.610013 5.257174 5.855501 1.233032 3.623017 1.415787 1.403848 4.682200 2.482387 3.351906 4.742709 5.336359 0.000000 2.346336 2.675138 5.197000 3.846053 3.577837 3.550379 1.389074 2.715732 4.141650 2.425702 3.233371 3.630359 3.585919 2.433170 0.000000 1.345264 3.971238 6.503375 4.802722 4.063209 2.356623 2.390494 2.393614 5.431767 3.670783 4.426238 4.933069 4.708626 2.830403 1.331335 0.000000 2.396504 4.912382 7.213485 6.187579 3.598669 1.226161 2.845289 1.388376 6.292043 4.278008 5.062702 6.003622 6.001534 2.497834 2.439278 1.470797 0.000000 6.698546 3.306942 2.042057 4.029696 5.743995 8.075324 4.418646 6.610615 1.093920 3.332816 2.189024 2.197053 2.668904 5.499647 4.785480 6.007549 6.930349 0.000000 5.609934 2.048080 2.955644 4.834835 2.525447 5.995719 2.078800 3.970695 2.856992 1.096449 2.158552 2.981420 4.189719 2.607994 3.290961 4.426374 4.785827 3.906617 0.000000 4.862219 2.901405 3.319330 4.277154 3.950160 5.825831 2.561977 4.405042 2.145214 2.171061 1.096699 2.816441 3.076358 3.482367 2.953195 3.998353 4.715767 2.407709 3.040233 0.000000 6.172070 3.291139 2.571654 5.414394 3.328824 6.603496 2.987422 4.684431 2.199245 2.174620 1.094618 3.342049 4.241037 3.453490 3.994701 5.071294 5.444616 2.737283 2.370842 1.771575 0.000000 6.431642 2.048378 2.514458 2.607873 5.915463 8.054530 4.310178 6.673231 2.187558 3.139194 3.296093 1.095596 2.161140 5.564436 4.536430 5.824453 6.894454 2.775061 3.504368 3.867214 4.134966 0.000000 4.240878 2.683336 4.192255 2.052643 5.684491 6.268740 3.509529 5.519030 2.822219 3.202966 2.974520 2.195229 1.092219 4.865069 2.973588 3.976381 5.273339 2.885923 4.241871 2.522898 4.027600 3.090716 0.000000 5.914668 3.351895 3.909993 2.041649 6.927388 8.008451 4.914243 7.119937 2.807877 4.172024 3.740544 2.157816 1.095318 6.287906 4.602996 5.688089 6.982867 2.530696 5.012565 3.596201 4.712732 2.521866 1.768962 0.000000 7.924278 3.836814 0.972355 5.600396 5.218386 8.733192 4.777504 6.805134 1.951379 3.460145 2.582184 3.248837 4.445213 5.467226 5.680460 6.937839 7.528059 2.273683 3.355768 3.443646 2.365029 3.462560 4.760214 4.547633 0.000000 2.567585 2.339391 4.962670 2.815693 4.458777 4.421422 2.130197 3.792882 3.792471 2.613214 3.253593 3.018039 2.664492 3.402592 1.077182 2.069692 3.409665 4.334860 3.600277 2.935598 4.209358 3.894357 2.092590 3.687744 5.552853 0.000000 4.435426 5.558947 7.299440 7.515833 2.496520 2.545904 3.293581 1.016264 6.693048 4.535653 5.296830 6.726810 7.127734 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5.640546 0.989801 6.859382 6.723849 4.629541 6.322961 4.558267 4.696400 5.038156 3.287821 2.029536 5.924069 3.757472 4.444219 5.818522 4.664733 5.659232 4.896483 6.136597 3.577842 2.453343 2.383258 6.488711 2.842861 7.319653 0.000000 0.7680540 0.3199554 0.2395873 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7016 LenP2D= 23588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -933.522001350061 -933.164433487235 0.357567862826 -933.788962179798 -0.624528692563 -933.864745459998 -0.075783280200 -933.890288346127 -0.025542886130 -933.896336805263 -0.006048459136 -933.897249881586 -0.000913076323 -933.897301541173 -0.000051659587 -933.897308627787 -0.000007086614 -933.897411886299 -0.000103258512 -933.897410262885 0.000001623414 -933.897412289316 -0.000002026431 -933.897412269109 0.000000020206 -933.897412314786 -0.000000045677 -933.897412318290 -0.000000003504 -933.897412318345 -0.000000000055 -933.897412318365 -0.000000000020 -933.897412318371 -0.000000000006 -933.897412318 18 9.312160151169e+02 -4.796440683539e+03 1.628857455770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10407195e+00 5.70748844e-02 1.94099835e+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 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006756859 -0.034376507 0.004531806 -0.010722719 -0.002122529 -0.019401763 0.016300877 0.005835686 -0.027153488 -0.004977957 -0.007058272 -0.028432055 0.013560575 0.037495137 -0.004194210 -0.054213489 -0.003615436 0.004767426 -0.034715145 -0.009111626 -0.000970686 0.009090447 0.001912574 -0.000487203 0.005372765 -0.003658689 0.013016149 0.010324705 0.025018306 -0.008317811 -0.006116297 -0.001601853 0.016044610 0.008880832 -0.014574063 0.003166799 0.016375622 0.003464883 0.012409660 -0.001314656 -0.019637600 -0.000504190 0.021889979 -0.004252482 0.002205888 -0.019074432 0.034238555 -0.001846657 0.029036779 -0.021034390 -0.000463850 0.000067080 -0.009788317 0.009547695 -0.006201523 0.006601941 -0.001285803 -0.005455664 -0.002994831 0.003318227 0.001023521 0.004220361 0.001589294 0.005999672 -0.000640935 -0.000624679 -0.008176406 0.009112689 0.011327480 0.010599087 0.004272002 0.010063086 0.004001984 0.014535642 0.006450588 0.010858781 -0.001825076 -0.004699586 -0.003160775 0.006948485 -0.000785902 -0.002496784 -0.017363655 0.000729176 0.054213489 0.014247462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.925512570843 -933.925541826791 -0.000029255948 -933.925538030283 0.000003796508 -933.925542484325 -0.000004454042 -933.925542627088 -0.000000142763 -933.925542646611 -0.000000019523 -933.925542652250 -0.000000005639 -933.925542652339 -0.000000000089 -933.925542652351 -0.000000000012 -933.925542652317 0.000000000034 -933.925542652 10 9.298929392805e+02 -4.776415320851e+03 1.619903172828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.287862 -18.798502 -18.791278 -18.786960 -18.764226 -18.758242 -14.085675 -14.067326 -10.061183 -10.032845 -10.021302 -10.005246 -9.991121 -9.981097 -9.980001 -9.978404 -9.936634 -1.118584 -1.006118 -0.988397 -0.967980 -0.957342 -0.953233 -0.909630 -0.865110 -0.750704 -0.746224 -0.716803 -0.652077 -0.647121 -0.612367 -0.580419 -0.563229 -0.535074 -0.522719 -0.499719 -0.489595 -0.483515 -0.470952 -0.458402 -0.452831 -0.435147 -0.426449 -0.416844 -0.403053 -0.398701 -0.388685 -0.384596 -0.375295 -0.368176 -0.355732 -0.352080 -0.335526 -0.323057 -0.315010 -0.309165 -0.297475 -0.258759 -0.257163 -0.254729 -0.250553 -0.244298 -0.226015 -0.216002 -0.087315 -0.049370 0.001252 0.013032 0.018152 0.036618 0.043283 0.052726 0.069043 0.069952 0.078720 0.083879 0.096004 0.100787 0.112378 0.117849 0.128496 0.130283 0.133972 0.147118 0.174069 0.178211 0.186037 0.196326 0.198942 0.214435 0.219085 0.224997 0.242501 0.252734 0.253298 0.271889 0.273105 0.288699 0.295274 0.297660 0.305155 0.320950 0.326288 0.333907 0.342498 0.350217 0.356348 0.369839 0.379936 0.391903 0.400622 0.407769 0.413934 0.427837 0.442925 0.452262 0.460127 0.467714 0.482023 0.504182 0.506641 0.525271 0.534928 0.564519 0.599844 0.602045 0.628246 0.636141 0.668652 0.689151 0.698547 0.746647 0.751259 0.768449 0.772218 0.784234 0.796648 0.802723 0.809232 0.813087 0.849049 0.858524 0.861590 0.887683 0.903119 0.913460 0.929224 0.937385 0.957673 0.975422 0.978496 1.005318 1.005785 1.034681 1.041356 1.059471 1.092872 1.097806 1.114719 1.120908 1.145747 1.182937 1.186029 1.199895 1.266305 1.318400 1.363541 1.441656 1.506320 1.652289 1.665589 1.692392 1.726099 1.781514 1.932684 22.266152 22.362616 22.412787 22.490716 22.509714 22.538379 22.591363 22.621188 22.654690 31.433665 31.465710 41.452960 41.502082 41.525256 41.542848 41.546511 52.979038 37.167748 29.116704 29.118898 29.117984 29.117507 29.117341 22.044520 22.043813 15.958675 15.957113 15.960413 15.955987 15.959683 15.957681 15.959084 15.954246 15.955476 3.657466 2.194851 2.347684 2.580923 2.552186 2.585705 2.290114 2.196156 1.827617 1.746286 1.795304 1.772983 1.688744 1.845994 1.777788 1.614632 1.627015 1.814776 1.627489 1.454652 1.299765 1.553968 2.003033 1.658570 1.382655 1.806052 1.571548 1.709315 1.726413 1.837774 2.286104 2.524405 1.589554 1.465048 1.767630 2.980955 2.153639 1.898325 2.176814 2.178777 2.201505 2.317511 2.205217 2.234598 2.366877 2.462620 2.126560 1.954725 2.281427 1.735097 2.242961 1.728816 1.945403 1.890012 2.191610 1.845314 1.693012 1.500021 1.728605 1.582619 1.825727 2.016092 1.553621 1.713411 1.849388 2.418733 2.079034 2.161883 1.728615 1.539588 1.615843 1.447949 1.751027 1.386238 1.610597 2.060403 2.307930 1.517600 1.326594 1.932384 1.800626 1.896401 2.090502 2.344452 1.827648 2.148251 1.821309 2.165690 2.082244 2.109122 1.582021 1.631559 2.233139 2.289478 2.222516 2.164679 1.923538 1.917621 2.365401 2.264536 2.032702 1.733015 2.066402 3.484162 2.571233 2.611496 2.035613 2.039782 2.234968 2.439455 2.458309 2.428897 2.438528 2.631808 2.640367 2.704561 2.815207 2.765233 2.735834 2.653844 2.736443 2.759086 2.750763 2.955413 2.904284 2.996002 2.910701 2.885079 3.020675 3.162761 2.843962 3.068431 2.983829 2.983656 2.847647 3.003728 2.621511 2.932945 3.023501 2.749658 2.771891 2.964404 2.870780 3.062927 2.989739 2.826707 3.023328 3.089609 3.076068 3.651031 3.455060 3.502260 4.767101 5.066241 5.175114 4.940966 5.245357 6.414190 57.402990 57.399511 57.411416 57.402831 57.392645 57.400604 57.392827 57.373729 57.399249 80.074701 80.075205 105.851360 105.848044 105.844233 105.843115 105.843346 135.434512 9.298929392805D+02 PT2653.300S 2017-04-14T00:55:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.141483 -0.232041 -0.407381 -0.411557 -0.231845 -0.204274 -0.145992 -0.386377 -0.169967 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13099 0.86130 1.02859 0.91564 1.40877 1.10541 1.40000 0.48025 0.34237 0.49508 1.13241 0.85929 0.94914 0.91962 1.10315 1.14708 1.15779 0.29399 0.32313 0.36757 1.13236 0.85943 0.94690 0.91921 1.19905 1.03769 1.19886 0.43815 0.25628 0.43944 1.13236 0.85949 0.94469 0.92329 1.31023 1.00254 1.12199 0.49903 0.23252 0.41793 1.13251 0.85919 0.97167 0.86390 1.27172 1.02894 1.08083 0.42347 0.23752 0.39551 1.13255 0.85913 0.97862 0.85815 1.03818 1.28811 1.04073 0.22579 0.43088 0.37115 1.15921 0.83100 0.82935 0.69847 0.97867 0.97332 1.13250 0.14095 0.04264 0.40249 1.15921 0.83105 0.83155 0.73240 0.98270 0.99247 1.13658 0.14623 0.14374 0.45013 1.17446 0.81409 0.74159 0.57833 0.81734 0.83097 0.89538 0.07960 0.03481 0.16180 1.17452 0.81402 0.75638 0.54206 0.74367 0.84816 0.91433 -0.00218 0.07504 0.13195 1.17429 0.81417 0.72905 0.62857 0.86184 0.93530 0.87812 0.08358 0.29684 0.14421 1.17448 0.81392 0.75166 0.54379 0.83105 0.88311 0.83019 0.12105 -0.00222 0.09801 1.17440 0.81424 0.74200 0.62963 0.93074 0.81489 0.84493 0.20178 0.09939 0.12608 1.17443 0.81443 0.79139 0.12694 0.84327 0.86501 0.80497 0.14115 0.05518 0.15969 1.17434 0.81413 0.76225 0.49629 0.97059 0.84278 0.79422 0.05965 0.07144 0.20437 1.17432 0.81412 0.75990 0.35524 0.93219 0.70193 0.90539 -0.03601 0.03363 0.19858 1.17450 0.81412 0.79100 0.22883 0.88626 0.83946 0.78008 0.07183 0.13654 0.17250 0.51530 0.26791 0.51377 0.19811 0.50985 0.25156 0.50852 0.20541 0.51070 0.19883 0.51571 0.27584 0.51267 0.26647 0.48790 0.16969 0.48889 0.15575 0.48052 0.15377 0.48590 0.15437 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 F O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.168405 -0.253181 -0.427364 -0.444077 -0.265279 -0.223276 -0.188621 -0.406063 -0.128358 0.002046 -0.545958 -0.045031 -0.378077 0.223566 -0.190055 0.160701 0.104880 0.216790 0.288128 0.238589 0.286068 0.290474 0.208446 0.220863 0.342405 0.355352 0.365708 0.359728 0.00000 2.32904689e+00 1.97539696e-01 1.61499718e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9198 0.5021 4.1049 7.2213 -114.2838 -96.5715 -97.4815 -8.3911 13.1190 -3.6058 -11.5049 6.2074 5.2974 -8.3911 13.1190 -3.6058 62.9905 -23.7048 -4.2630 44.3162 58.3017 26.8127 -11.3476 7.6706 12.7324 -1.4369 -4151.4839 -1320.6277 -279.4574 -272.6042 123.2723 -83.6631 -111.1859 -4.2867 -68.4779 -743.6674 -629.8323 -279.8071 19.8612 38.7162 -28.2957 0 -933.9255427 4.186E-9 4.836E-5 -8.5535794,4.615064,3.9385154,-6.2386095,9.753677,-2.6808331 C01 [X(C9H11F1N2O5)] 2.3290469 0.1975397 1.6149972 @ -0.000000618 0.000049633 0.000011367 -0.000011034 0.000111452 0.000084548 -0.000069828 0.000004862 0.000056244 0.000050295 -0.000042469 0.000056855 -0.000000356 -0.000006890 -0.000026329 0.000051227 -0.000004054 0.000049845 -0.000077662 -0.000015744 -0.000068235 0.000041390 0.000061388 -0.000006988 0.000049701 0.000030372 -0.000079393 0.000089991 -0.000147949 -0.000096673 -0.000011632 0.000052957 0.000003833 0.000033383 0.000027667 -0.000073158 -0.000070799 0.000013828 0.000017072 -0.000000935 0.000001349 0.000092904 -0.000000005 0.000090822 0.000003630 0.000026552 -0.000112947 0.000017661 -0.000114746 -0.000033152 -0.000128458 -0.000002915 0.000003230 0.000017419 -0.000010607 0.000023182 0.000005214 -0.000006024 0.000012163 0.000008345 -0.000004515 0.000001118 0.000010541 0.000009751 0.000017833 0.000012974 0.000003293 -0.000005121 0.000001155 0.000005636 -0.000022412 0.000003755 0.000010716 -0.000020115 -0.000010025 0.000026299 -0.000067114 0.000032070 -0.000011215 -0.000019724 -0.000005381 -0.000005346 -0.000004165 0.000009210 235.10510319999986 AuxInfo=1/0/N:11,15,13,16,9,12,10,17,14,1,8,7,4,3,6,5,2/CRV:2.3,4.3,8.3,9.3,15.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s5s7s8;s7;s1s15;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s15;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000005790 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11FN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.10510319999986 0 1 AuxInfo=1/0/N:11,15,13,16,9,12,10,17,14,1,8,7,4,3,6,5,2/CRV:2.3,4.3,8.3,9.3,15.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s5s7s8;s7;s1s15;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s15;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25137.inp" -scrdir="/scratch/" chk=000005790-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 000005790 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 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000257 0.000077 0.012315 0.004105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.028915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.6936816017 192 452 192 64 64 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 28 28 28 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 0 235.10510319999986 AuxInfo=1/0/N:11,15,13,16,9,12,10,17,14,1,8,7,4,3,6,5,2/CRV:2.3,4.3,8.3,9.3,15.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s5s7s8;s7;s1s15;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s15;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902883 0.000000 7.681960 3.020863 0.000000 4.268752 2.802457 4.802533 0.000000 5.511982 4.178279 5.275769 6.199570 0.000000 2.883599 6.307767 8.713948 6.598365 4.698221 0.000000 3.675490 2.408717 4.627633 3.974704 2.346879 4.136507 0.000000 3.676071 4.761229 6.777806 5.904680 2.352107 2.347354 2.361991 0.000000 6.509582 2.393505 1.466877 3.798862 4.608226 7.572029 3.654257 5.777564 0.000000 4.932659 1.447701 3.181212 3.851177 2.765151 5.649134 1.514359 3.739154 2.451759 0.000000 5.867147 2.421066 2.516818 4.295014 3.084775 6.410968 2.550694 4.421470 1.550717 1.555096 0.000000 5.607676 1.489146 2.403495 2.414679 5.042958 7.180214 3.393409 5.698947 1.540421 2.399642 2.424104 0.000000 4.952270 2.508640 3.738714 1.466597 5.600029 6.801425 3.686218 5.724647 2.556649 3.274618 3.212170 1.536789 0.000000 4.247356 3.695324 5.450070 5.338004 1.264662 3.674864 1.411356 1.404488 4.559251 2.478688 3.147470 4.638418 4.948787 0.000000 2.393594 2.722682 5.413957 3.269106 3.617888 3.673633 1.393558 2.734758 4.326428 2.539541 3.576231 3.610680 3.447668 2.459404 0.000000 1.397083 4.089159 6.745055 4.206976 4.114994 2.446745 2.401010 2.389546 5.601048 3.797555 4.735764 4.928170 4.539317 2.850344 1.370448 0.000000 2.443295 5.067704 7.466104 5.572523 3.702594 1.259123 2.879563 1.432785 6.349181 4.393160 5.201140 5.963527 5.693217 2.557392 2.493132 1.465151 0.000000 6.951122 3.350116 2.126851 4.086177 5.252676 8.014243 4.372917 6.324716 1.110246 3.386892 2.212584 2.213958 2.661044 5.201112 4.941855 6.116873 6.845348 0.000000 5.573196 2.084065 3.420518 4.768376 2.615839 6.019418 2.111295 3.971780 3.130102 1.101798 2.225939 3.208601 4.288549 2.658266 3.238530 4.387020 4.799511 4.149892 0.000000 5.502395 3.067010 3.426176 4.324507 3.081179 5.896518 2.554809 4.052279 2.197734 2.196298 1.104091 2.934386 3.193715 2.987959 3.432733 4.393370 4.760031 2.406003 3.022906 0.000000 6.725301 3.261298 2.667914 5.377572 2.898263 6.911632 3.194278 4.733467 2.225217 2.205665 1.101061 3.364920 4.282951 3.394541 4.415258 5.496177 5.739757 2.795474 2.390983 1.779728 0.000000 6.342227 2.073756 2.455268 2.712010 5.963952 8.109546 4.328952 6.674383 2.200578 3.239014 3.349708 1.100828 2.182415 5.599722 4.463336 5.782736 6.897256 2.797194 3.834573 3.979403 4.149917 0.000000 4.497037 2.856914 4.137211 2.130625 5.015661 6.045026 3.227314 4.991646 2.736987 3.143936 2.919858 2.195673 1.112163 4.325213 3.032284 3.973811 4.976625 2.714677 4.239808 2.541709 3.990186 3.107828 0.000000 5.889773 3.444398 3.922775 2.138714 6.501258 7.769287 4.733615 6.724267 2.872418 4.211462 3.854628 2.158655 1.110471 5.936337 4.533916 5.565311 6.698069 2.600401 5.195650 3.799732 4.844547 2.465430 1.804771 0.000000 8.302726 3.785319 0.990426 5.677518 5.243922 9.060498 5.030682 6.994858 2.025050 3.615044 2.694097 3.275868 4.520847 5.631951 5.983574 7.267142 7.831217 2.449243 3.718603 3.557684 2.453210 3.437866 4.754985 4.671251 0.000000 2.673552 2.273217 5.117445 2.278765 4.469948 4.606523 2.124848 3.830138 4.073122 2.696931 3.724783 3.019481 2.756792 3.420610 1.097167 2.170401 3.501785 4.687169 3.477586 3.721275 4.690046 3.721594 2.654596 3.840554 5.830657 0.000000 4.511483 5.672335 7.477440 6.913606 2.547555 2.537045 3.281046 1.025456 6.531968 4.537638 5.087050 6.600774 6.667806 2.065253 3.760099 3.321930 2.093714 7.046719 4.637580 4.689395 5.221671 7.587056 5.889769 7.637297 7.587838 4.855064 0.000000 4.249241 3.757797 5.640546 0.989801 6.859381 6.723849 4.629540 6.322960 4.558267 4.696400 5.038156 3.287820 2.029536 5.924068 3.757472 4.444219 5.818521 4.664733 5.659232 4.896482 6.136597 3.577842 2.453342 2.383257 6.488711 2.842861 7.319653 0.000000 C9H11FN2O5 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 0 235.10510319999986 AuxInfo=1/0/N:11,15,13,16,9,12,10,17,14,1,8,7,4,3,6,5,2/CRV:2.3,4.3,8.3,9.3,15.1,16.1/rA:28FOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s5s7s8;s7;s1s15;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s15;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7680540 0.3199555 0.2395874 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= 7750 NPrTT= 40293 LenC2= 7016 LenP2D= 23588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -933.558704948539 -933.077463921219 0.481241027320 -933.620030887917 -0.542566966697 -933.912254989292 -0.292224101375 -933.919247439891 -0.006992450599 -933.924436497190 -0.005189057299 -933.925392572202 -0.000956075013 -933.925565179876 -0.000172607674 -933.925588463071 -0.000023283194 -933.925591973694 -0.000003510623 -933.925487473836 0.000104499858 -933.925487407981 0.000000065855 -933.925487871582 -0.000000463601 -933.925487948204 -0.000000076621 -933.925487998753 -0.000000050549 -933.925488001842 -0.000000003089 -933.925488002245 -0.000000000402 -933.925488002287 -0.000000000043 -933.925488002272 0.000000000015 -933.925488002 19 9.298931512010e+02 -4.776415755577e+03 1.619903434772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 3.46D+02 1.41D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 2.08D+02 2.49D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 6.45D-01 8.64D-02. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 6.97D-04 3.48D-03. 71 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 2.79D-07 4.75D-05. 10 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 2.15D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 3.75D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.284 11.193 134.397 6.377 -0.540 77.643 313.133 45.417 253.613 29.448 -3.933 134.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.400S 2017-04-14T01:02:47.000+02:00 -24.28787 -18.79850 -18.79128 -18.78697 -18.76421 -18.75824 -14.08566 -14.06732 -10.06118 -10.03284 -10.02130 -10.00524 -9.99112 -9.98108 -9.98000 -9.97839 -9.93663 -1.11858 -1.00611 -0.98839 -0.96798 -0.95734 -0.95324 -0.90962 -0.86511 -0.75070 -0.74622 -0.71680 -0.65207 -0.64712 -0.61237 -0.58042 -0.56323 -0.53507 -0.52272 -0.49971 -0.48959 -0.48351 -0.47095 -0.45840 -0.45283 -0.43514 -0.42644 -0.41684 -0.40305 -0.39870 -0.38868 -0.38459 -0.37529 -0.36817 -0.35573 -0.35208 -0.33553 -0.32306 -0.31500 -0.30917 -0.29748 -0.25876 -0.25716 -0.25473 -0.25056 -0.24430 -0.22601 -0.21600 -0.08731 -0.04936 0.00125 0.01305 0.01815 0.03662 0.04329 0.05273 0.06905 0.06995 0.07872 0.08387 0.09601 0.10080 0.11238 0.11784 0.12850 0.13028 0.13398 0.14712 0.17408 0.17822 0.18604 0.19633 0.19896 0.21444 0.21911 0.22504 0.24251 0.25275 0.25337 0.27192 0.27311 0.28873 0.29527 0.29763 0.30514 0.32097 0.32629 0.33390 0.34251 0.35022 0.35635 0.36987 0.37994 0.39188 0.40068 0.40777 0.41394 0.42785 0.44294 0.45228 0.46011 0.46772 0.48204 0.50420 0.50665 0.52527 0.53495 0.56451 0.59985 0.60206 0.62825 0.63614 0.66865 0.68917 0.69856 0.74665 0.75125 0.76845 0.77223 0.78425 0.79664 0.80273 0.80923 0.81309 0.84904 0.85853 0.86160 0.88769 0.90313 0.91346 0.92922 0.93738 0.95768 0.97542 0.97848 1.00533 1.00578 1.03467 1.04135 1.05946 1.09288 1.09782 1.11471 1.12091 1.14575 1.18295 1.18602 1.19989 1.26630 1.31839 1.36351 1.44167 1.50636 1.65230 1.66559 1.69238 1.72609 1.78152 1.93272 22.26616 22.36262 22.41279 22.49072 22.50972 22.53838 22.59138 22.62119 22.65471 31.43367 31.46572 41.45296 41.50207 41.52526 41.54285 41.54651 52.97903 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 F O O O O O N N C C C C C C C C C H H H H H H H H H H H -0.168415 -0.253256 -0.427296 -0.444089 -0.265273 -0.223286 -0.188672 -0.406030 -0.128638 0.002205 -0.546093 -0.044604 -0.378189 0.223528 -0.189929 0.160660 0.104909 0.216869 0.288061 0.238620 0.286098 0.290337 0.208446 0.220845 0.342403 0.355355 0.365695 0.359741 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 F O O O O O N N C C C C C C C C C -0.168415 -0.253256 -0.084893 -0.084348 -0.265273 -0.223286 -0.188672 -0.040335 0.088231 0.290266 -0.021375 0.245733 0.051102 0.223528 0.165425 0.160660 0.104909 0.00000 -2.35577298e+00 -1.12963376e-01 1.58406173e+00 1.67284074e+02 1.11934207e+01 1.34397353e+02 6.37732858e+00 -5.39613435e-01 7.76426804e+01 -12.7620 -10.3516 -0.0012 -0.0009 -0.0007 3.2603 36.0896 45.9183 73.3926 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 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 35.9867 45.8724 73.3793 101.6913 119.3691 125.7206 161.3367 179.9630 200.9941 246.5889 284.2167 293.6841 298.9721 307.0374 325.7010 342.6935 378.8338 387.0666 420.9025 454.2653 462.3606 504.7226 546.8073 618.3512 663.7567 692.3608 712.1440 713.1852 737.6953 759.0394 770.1814 803.6876 833.4626 860.8440 932.6190 943.1203 952.3340 973.2922 986.4220 1036.9784 1045.5226 1053.0330 1071.4806 1087.2062 1124.4935 1160.5726 1175.3251 1198.1551 1199.9469 1226.7332 1249.3363 1252.4383 1267.3800 1289.4418 1309.6688 1323.0889 1335.8219 1361.2915 1364.9347 1380.9725 1408.2990 1411.4941 1457.8446 1468.4003 1617.7077 1637.6511 1661.2839 2935.1144 2973.7372 2994.6739 3036.1420 3067.2702 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