Gaussian 09 GINC-KIMIK2035 CBGUSER 000263274 EM64L-G09RevD.01 6-Mar-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 239.1797031999999 0 1 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4304.inp" -scrdir="/scratch/" chk=000263274.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 000263274 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 9 4 6 10 7 12 6 8 9 20 8 21 22 11 13 23 15 16 14 24 14 25 26 17 18 27 19 28 19 29 30 1.3322 1.212 1.42 1.4291 1.4323 1.4311 1.432 1.3769 1.43 1.4935 1.0915 1.3708 1.0893 1.0934 1.4994 1.3717 1.0893 1.4002 1.4038 1.3719 1.0891 1.4268 1.0889 1.0896 1.3985 1.3968 1.0929 1.397 1.0893 1.4006 1.0893 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 2 2 5 3 3 13 9 9 15 4 4 14 10 10 14 12 12 13 1 1 11 11 11 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 7 12 12 8 9 9 5 20 20 8 21 21 7 22 22 5 11 11 13 23 23 15 16 16 14 24 24 14 25 25 13 26 26 11 17 17 18 27 27 19 28 28 19 29 29 18 30 30 119.3042 119.24 121.4557 119.2106 119.1213 121.6679 120.2913 122.2372 117.4552 120.332 118.5812 121.0864 120.4726 118.743 120.7842 120.3859 118.1414 121.4718 122.0174 120.6235 117.3469 120.3966 118.6752 120.9281 123.1217 119.0925 117.7438 120.3738 118.6407 120.9854 120.3515 120.9631 118.6854 120.5168 120.8654 118.6178 119.014 118.0689 122.9149 120.4781 119.2516 120.2694 118.0424 121.0519 120.9049 120.3533 119.7922 119.8521 120.4528 119.6538 119.8927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 4 4 10 10 4 4 6 6 3 3 12 12 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 4 4 21 21 2 2 5 5 3 3 23 23 9 9 16 16 9 9 15 15 4 4 24 24 10 10 25 25 1 1 11 11 11 11 27 27 15 15 28 28 16 16 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 12 7 12 5 20 5 20 13 23 13 23 8 21 8 21 14 24 14 24 3 20 3 20 7 22 7 22 2 11 2 11 5 22 5 22 15 16 15 16 14 25 14 25 1 17 1 17 18 27 18 27 13 26 13 26 12 26 12 26 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 0.3727 -179.7725 -179.7662 0.0885 -0.1887 -179.9817 179.9535 0.1605 -0.0693 -179.9933 179.7886 -0.1353 -0.0426 179.7677 -179.8935 -0.0832 -0.0557 179.939 179.7953 -0.21 -0.3215 179.4663 -178.813 0.9748 0.6592 -178.9995 179.2213 -0.4374 153.7389 -24.995 -24.7932 156.4729 -0.4698 179.1774 179.7238 -0.629 124.1918 -53.3978 -57.0557 125.3547 0.0154 -179.9624 179.9376 -0.0402 0.7514 -178.7008 178.3715 -1.0807 179.1889 -0.4859 1.4698 -178.205 0.0016 179.9941 -179.9929 -0.0004 0.0189 -179.9737 179.9972 0.0046 -179.3035 0.3719 0.1535 179.8289 -0.9662 179.5968 178.7054 -0.7317 0.4009 -179.903 -179.275 0.4211 0.0012 -179.6942 179.4379 -0.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48637 LenC2= 8291 LenP2D= 27544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.38D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.01431 0.01633 0.01704 0.01722 0.01728 0.01862 0.01910 0.01932 0.01943 0.02006 0.02067 0.02069 0.02075 0.02086 0.02095 0.02104 0.02112 0.02117 0.02121 0.02142 0.02169 0.02210 0.02274 0.02338 0.03140 0.04436 0.15316 0.15439 0.15956 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16035 0.16042 0.19520 0.21998 0.22002 0.22085 0.22326 0.22804 0.23428 0.23713 0.24379 0.24726 0.24754 0.24977 0.25577 0.28552 0.32579 0.34426 0.34483 0.34579 0.34711 0.34804 0.34866 0.34889 0.34893 0.34910 0.34935 0.34985 0.36645 0.37893 0.38585 0.38973 0.39238 0.39708 0.41022 0.41561 0.42156 0.42447 0.44756 0.45643 0.45859 0.47085 0.48468 0.48649 0.49599 0.49953 0.51254 0.89594 RFO step: Lambda=-2.01686911D-08. 1 2 0.00013282 0.00000002 0.00000037 0.00000037 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 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 2.66853 2.40215 2.74002 2.70257 2.71193 2.71579 2.70655 2.65148 2.71974 2.82300 2.07124 2.62689 2.07172 2.06815 2.85658 2.63899 2.07222 2.67138 2.68802 2.64187 2.07199 2.70570 2.06980 2.07037 2.65524 2.66214 2.06881 2.66828 2.06712 2.67622 2.06837 2.06917 2.07876 2.07862 2.12580 2.07340 2.07599 2.13379 2.08642 2.13602 2.05911 2.11307 2.07060 2.09936 2.11047 2.07374 2.09897 2.10407 2.05712 2.12199 2.10444 2.06502 2.11285 2.10642 2.07565 2.10111 2.18556 2.05853 2.03607 2.10667 2.07641 2.10011 2.09743 2.09893 2.08683 2.10124 2.09652 2.08543 2.08807 2.04164 2.15270 2.11939 2.05274 2.11103 2.06934 2.08576 2.12798 2.09359 2.09297 2.09660 2.09469 2.08757 2.10084 0.01190 -3.13252 -3.13397 0.00480 -0.00987 -3.13264 3.13611 0.01334 -0.00406 -3.14114 3.13314 -0.00394 0.00120 3.14056 -3.13747 0.00189 -0.00301 3.13943 3.13565 -0.00509 -0.00516 3.11731 -3.08397 0.03849 0.01855 -3.12028 3.10012 -0.03871 2.74828 -0.34765 -0.33148 2.85578 -0.01649 3.12224 3.12737 -0.01709 2.39017 -0.66489 -0.79608 2.43205 0.00143 -3.13938 3.13844 -0.00236 0.01649 -3.08146 3.07255 -0.02540 3.09987 -0.03419 0.03736 -3.09671 0.00037 -3.14096 3.14110 -0.00023 0.00046 -3.14139 3.14128 -0.00058 -3.10071 0.02513 -0.00169 3.12416 -0.02266 3.12689 3.11116 -0.02249 0.01787 -3.13797 -3.10758 0.01977 -0.00601 -3.13325 3.12762 0.00038 -0.00001 0.00004 0.00002 -0.00001 -0.00001 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0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00007 -0.00003 -0.00001 0.00003 -0.00005 -0.00012 -0.00010 -0.00017 0.00006 0.00002 0.00003 -0.00001 0.00005 0.00005 0.00012 0.00012 -0.00002 -0.00001 0.00000 0.00001 0.00013 -0.00010 0.00013 -0.00010 -0.00001 0.00005 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00009 -0.00013 0.00013 0.00009 0.00009 0.00003 0.00003 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 -0.00005 -0.00006 0.00000 0.00000 -0.00007 0.00002 0.00006 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00007 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 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-0.00006 0.00002 0.00000 0.00000 -0.00002 0.00012 -0.00028 0.00017 -0.00023 0.00012 0.00017 0.00007 0.00012 0.00001 0.00004 -0.00004 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00028 -0.00022 0.00012 0.00018 0.00020 0.00009 0.00014 0.00004 0.00016 -0.00004 0.00010 -0.00010 -0.00032 -0.00011 -0.00021 0.00000 2.66849 2.40220 2.74007 2.70254 2.71190 2.71574 2.70653 2.65149 2.71967 2.82305 2.07121 2.62691 2.07171 2.06814 2.85655 2.63899 2.07221 2.67138 2.68796 2.64186 2.07198 2.70566 2.06979 2.07036 2.65524 2.66214 2.06881 2.66824 2.06713 2.67620 2.06835 2.06917 2.07875 2.07860 2.12583 2.07339 2.07598 2.13381 2.08644 2.13603 2.05907 2.11306 2.07063 2.09934 2.11047 2.07376 2.09895 2.10406 2.05717 2.12195 2.10438 2.06500 2.11292 2.10643 2.07567 2.10107 2.18549 2.05854 2.03613 2.10668 2.07642 2.10009 2.09744 2.09890 2.08684 2.10123 2.09651 2.08545 2.08815 2.04167 2.15260 2.11940 2.05269 2.11108 2.06939 2.08571 2.12798 2.09355 2.09300 2.09660 2.09470 2.08753 2.10086 0.01188 -3.13254 -3.13395 0.00482 -0.00988 -3.13264 3.13607 0.01331 -0.00408 -3.14114 3.13315 -0.00391 0.00126 3.14058 -3.13741 0.00192 -0.00302 3.13947 3.13564 -0.00505 -0.00516 3.11729 -3.08393 0.03852 0.01860 -3.12029 3.10012 -0.03876 2.74804 -0.34785 -0.33167 2.85563 -0.01656 3.12222 3.12733 -0.01707 2.39020 -0.66491 -0.79609 2.43198 0.00145 -3.13938 3.13844 -0.00239 0.01661 -3.08174 3.07272 -0.02563 3.09998 -0.03403 0.03743 -3.09658 0.00038 -3.14092 3.14106 -0.00024 0.00045 -3.14143 3.14128 -0.00060 -3.10099 0.02491 -0.00158 3.12433 -0.02246 3.12698 3.11130 -0.02245 0.01803 -3.13801 -3.10748 0.01967 -0.00632 -3.13336 3.12741 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.000537 0.000133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.407265e-08 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 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 9 4 6 10 7 12 6 8 9 20 8 21 22 11 13 23 15 16 14 24 14 25 26 17 18 27 19 28 19 29 30 1.4121 1.2712 1.45 1.4301 1.4351 1.4371 1.4322 1.4031 1.4392 1.4939 1.0961 1.3901 1.0963 1.0944 1.5116 1.3965 1.0966 1.4136 1.4224 1.398 1.0965 1.4318 1.0953 1.0956 1.4051 1.4087 1.0948 1.412 1.0939 1.4162 1.0945 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 2 2 5 3 3 13 9 9 15 4 4 14 10 10 14 12 12 13 1 1 11 11 11 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 7 12 12 8 9 9 5 20 20 8 21 21 7 22 22 5 11 11 13 23 23 15 16 16 14 24 24 14 25 25 13 26 26 11 17 17 18 27 27 19 28 28 19 29 29 18 30 30 119.1041 119.0962 121.7993 118.7971 118.9454 122.2573 119.5429 122.3848 117.9783 121.0701 118.6367 120.2843 120.9208 118.8167 120.2624 120.5543 117.8645 121.5811 120.5756 118.3167 121.0576 120.6888 118.9259 120.3847 125.2235 117.945 116.6583 120.7033 118.9693 120.3274 120.1738 120.2598 119.5664 120.3919 120.1216 119.4864 119.6374 116.9774 123.3406 121.4319 117.6136 120.9531 118.5642 119.5052 121.9242 119.9536 119.9185 120.1263 120.0171 119.6087 120.3691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 4 4 10 10 4 4 6 6 3 3 12 12 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 4 4 21 21 2 2 5 5 3 3 23 23 9 9 16 16 9 9 15 15 4 4 24 24 10 10 25 25 1 1 11 11 11 11 27 27 15 15 28 28 16 16 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 12 7 12 5 20 5 20 13 23 13 23 8 21 8 21 14 24 14 24 3 20 3 20 7 22 7 22 2 11 2 11 5 22 5 22 15 16 15 16 14 25 14 25 1 17 1 17 18 27 18 27 13 26 13 26 12 26 12 26 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 0.6817 -179.48 -179.563 0.2752 -0.5657 -179.4872 179.686 0.7644 -0.2327 -179.9743 179.5156 -0.2259 0.0688 179.9408 -179.7638 0.1082 -0.1726 179.8762 179.6597 -0.2914 -0.2954 178.6085 -176.6987 2.2052 1.0631 -178.7788 177.624 -2.2178 157.4646 -19.9191 -18.9923 163.624 -0.9449 178.891 179.185 -0.9791 136.9467 -38.0953 -45.6119 139.3461 0.0817 -179.8731 179.8195 -0.1354 0.9446 -176.5545 176.0439 -1.4552 177.6093 -1.9592 2.1404 -177.4281 0.0212 -179.9636 179.9717 -0.0131 0.0266 -179.9885 179.9818 -0.0333 -177.6578 1.44 -0.0969 179.0009 -1.2981 179.1575 178.2561 -1.2884 1.0236 -179.7923 -178.0513 1.1328 -0.3442 -179.522 179.1993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.1797031999999 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807636 0.000000 4.219137 4.776918 0.000000 4.896368 5.029258 1.420047 0.000000 3.046085 2.370387 2.434248 2.819899 0.000000 3.223978 3.577585 1.429055 2.458703 1.376930 0.000000 4.761704 4.204556 2.459295 1.431102 2.430433 2.817914 0.000000 3.944492 2.848254 2.819893 2.432482 1.429961 2.434542 1.370826 0.000000 2.867117 1.211981 3.823023 4.311992 1.493490 2.514031 3.767730 2.498918 0.000000 5.021139 6.043024 1.432265 2.460669 3.749216 2.495949 3.766417 4.251962 5.009900 0.000000 2.354719 2.359775 4.385383 5.213140 2.556593 2.970869 4.958113 3.815425 1.499413 5.283356 0.000000 6.119545 6.437014 2.458964 1.432022 4.251712 3.764043 2.500112 3.747629 5.744002 2.816573 6.608753 0.000000 6.174008 7.201183 2.433319 2.820520 4.867556 3.744218 4.251421 5.072332 6.231120 1.371689 6.612298 2.430199 0.000000 6.656091 7.371024 2.817367 2.433015 5.071286 4.246280 3.747677 4.865488 6.543070 2.428010 7.189747 1.371904 1.426814 0.000000 1.332197 3.484638 4.576079 5.462081 3.185727 3.322397 5.357325 4.376377 2.550119 5.307934 1.400182 6.768412 6.596437 7.241080 0.000000 3.617130 2.983826 5.347852 6.280994 3.656986 3.933692 6.081236 4.930029 2.503158 6.094857 1.403809 7.660129 7.456925 8.154587 2.400255 0.000000 2.341722 4.700440 5.623235 6.648772 4.517783 4.437166 6.684630 5.756991 3.844446 6.102876 2.458500 7.886860 7.388045 8.198255 1.398458 2.814518 0.000000 4.096562 4.322492 6.257989 7.330076 4.848252 4.897804 7.271701 6.179818 3.793822 6.789328 2.431211 8.659936 8.159091 9.010830 2.764488 1.396787 2.428343 0.000000 3.604752 5.024188 6.376421 7.489183 5.196224 5.106818 7.530068 6.525349 4.315596 6.792411 2.816668 8.760086 8.127372 9.030021 2.396721 2.426938 1.397016 1.400632 0.000000 3.156975 3.906613 2.173977 3.439337 2.153945 1.091546 3.909403 3.433929 2.756894 2.711477 2.656839 4.630192 4.077067 4.873276 2.920964 3.389209 3.787802 4.140976 4.308846 0.000000 5.631613 4.887765 3.439168 2.175794 3.426015 3.907225 1.089345 2.143455 4.641850 4.633312 5.914602 2.719566 4.881048 4.084934 6.311198 7.043674 7.658441 8.268340 8.535413 4.998681 0.000000 4.337013 2.543014 3.912681 3.436058 2.171463 3.406775 2.154021 1.093421 2.658904 5.344876 4.089872 4.650214 6.146623 5.852360 4.740145 5.148238 6.136687 6.449199 6.865483 4.315743 2.499234 0.000000 4.964171 6.224851 2.176050 3.439802 4.084200 2.713501 4.632266 4.880402 5.118380 1.089290 5.095871 3.905827 2.145687 3.424317 5.050619 5.741189 5.634374 6.249518 6.200491 2.471440 5.577882 5.950797 0.000000 6.808201 6.890195 3.438135 2.175298 4.879991 4.630658 2.718044 4.082585 6.340605 3.905642 7.343423 1.089100 3.426108 2.146319 7.536159 8.434970 8.718568 9.503322 9.629298 5.575951 2.482092 4.806667 4.994871 0.000000 6.934650 8.161295 3.429644 3.909038 5.846535 4.637970 5.340060 6.140697 7.150595 2.145697 7.394828 3.401334 1.088865 2.170920 7.305700 8.154150 7.952655 8.732250 8.638846 4.790331 5.948740 7.220901 2.491749 4.307766 0.000000 7.669152 8.420917 3.906618 3.429424 6.140167 5.335625 4.641813 5.844678 7.618985 3.399909 8.276708 2.145466 2.170760 1.089577 8.296894 9.239716 9.226722 10.079677 10.073261 5.941390 4.799337 6.785323 4.306732 2.491573 2.471340 0.000000 4.506957 2.832919 5.643957 6.482775 3.869256 4.268264 6.193488 5.019734 2.690667 6.449059 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-25.9982 0.5687 -5026.6756 -1281.2644 -520.8461 124.4708 -38.4270 11.2142 109.8569 -150.7741 71.0173 -1026.2779 -1012.4280 -333.3386 30.1720 -81.2370 24.3046 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 0 239.1797031999999 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.075832 0.000000 4.005659 4.844306 0.000000 4.884814 5.080386 1.449954 0.000000 3.066655 2.404037 2.466817 2.860280 0.000000 2.978344 3.655235 1.430137 2.482917 1.403105 0.000000 4.919635 4.225211 2.485009 1.437134 2.457193 2.837906 0.000000 4.152479 2.847918 2.850963 2.459836 1.439226 2.455909 1.390089 0.000000 2.983885 1.271165 3.850809 4.352127 1.493865 2.538826 3.799083 2.514022 0.000000 4.672427 6.123344 1.435089 2.487077 3.786084 2.503547 3.792511 4.285793 5.041756 0.000000 2.442695 2.392460 4.483035 5.332616 2.616616 3.057400 5.061288 3.891877 1.511639 5.384229 0.000000 6.090935 6.486192 2.482705 1.432244 4.292207 3.784547 2.512732 3.778895 5.784248 2.840983 6.730931 0.000000 5.899732 7.296714 2.460765 2.853675 4.927575 3.775862 4.290413 5.125913 6.287353 1.396495 6.743140 2.455572 0.000000 6.518225 7.451988 2.848589 2.459775 5.131155 4.278501 3.785464 4.919547 6.600553 2.451577 7.326500 1.398016 1.431796 0.000000 1.412123 3.613735 4.578272 5.571302 3.240253 3.282374 5.522061 4.534449 2.597769 5.253612 1.413634 6.878332 6.599282 7.312290 0.000000 3.714691 2.890166 5.634076 6.516546 3.788498 4.214335 6.217223 4.999988 2.514692 6.449255 1.422442 7.911183 7.826973 8.475040 2.413726 0.000000 2.401786 4.792430 5.722570 6.835690 4.611810 4.490823 6.893924 5.934452 3.891856 6.166961 2.481137 8.085758 7.507966 8.374786 1.405094 2.825949 0.000000 4.203164 4.260227 6.599023 7.629031 5.009240 5.208869 7.465070 6.297423 3.827083 7.214507 2.469387 8.985769 8.610734 9.412237 2.792388 1.408746 2.449491 0.000000 3.693673 5.047766 6.635926 7.767089 5.343746 5.322316 7.757088 6.691819 4.366817 7.088033 2.857797 9.062551 8.465553 9.365964 2.421831 2.445900 1.411991 1.416193 0.000000 2.709592 3.994962 2.179241 3.470868 2.172812 1.096053 3.933882 3.455123 2.774222 2.723894 2.722548 4.658550 4.114374 4.910705 2.744712 3.744956 3.740156 4.520314 4.516604 0.000000 5.867340 4.891808 3.474940 2.187715 3.454146 3.934204 1.096309 2.161083 4.674371 4.670559 6.019133 2.741467 4.929362 4.132957 6.513412 7.146121 7.899804 8.432926 8.763559 5.030183 0.000000 4.673838 2.511163 3.944677 3.462226 2.177493 3.430875 2.173374 1.094417 2.675151 5.379627 4.153020 4.681848 6.200888 5.907505 4.942511 5.127243 6.331653 6.476311 6.990559 4.338777 2.515830 0.000000 4.496257 6.325119 2.187295 3.477107 4.128914 2.731080 4.668825 4.923179 5.157460 1.096572 5.193468 3.937549 2.168364 3.449919 4.926424 6.145551 5.634667 6.726686 6.496477 2.491400 5.624345 5.994613 0.000000 6.878647 6.939888 3.473734 2.185115 4.931882 4.663937 2.742316 4.126109 6.394068 3.937433 7.478431 1.096450 3.452509 2.169021 7.696959 8.661102 8.958745 9.805331 9.937957 5.615604 2.513569 4.851178 5.033999 0.000000 6.593739 8.259760 3.455457 3.948870 5.905098 4.666129 5.385687 6.197122 7.203239 2.165971 7.517056 3.440826 1.095292 2.190283 7.270406 8.544793 8.038678 9.211156 8.978023 4.821165 6.006730 7.278496 2.503088 4.348802 0.000000 7.547281 8.500230 3.944111 3.453441 6.202511 5.374072 4.675368 5.897197 7.679758 3.437232 8.421136 2.166116 2.189660 1.095593 8.382738 9.568612 9.422483 10.497529 10.429870 5.988053 4.840194 6.837845 4.347029 2.501468 2.511518 0.000000 4.593394 2.614327 5.969026 6.709434 3.983485 4.593272 6.272358 5.016370 2.663718 6.879326 2.159963 8.106324 8.216618 8.761493 3.400070 1.094768 3.920259 2.183930 3.444804 4.285446 7.123477 5.000765 6.671397 8.782633 8.982196 9.844801 0.000000 2.602675 5.716547 6.102866 7.236746 5.292622 5.023976 7.408069 6.567104 4.760540 6.390394 3.457160 8.391754 7.656727 8.574389 2.164439 3.919127 1.093874 3.453304 2.196310 4.266450 8.404127 7.023547 5.804324 9.282461 8.098120 9.577038 5.013015 0.000000 5.297525 4.935199 7.526917 8.549161 5.919851 6.147721 8.356965 7.166578 4.687192 8.118180 3.456368 9.904125 9.508568 10.325582 3.886906 2.172714 3.441614 1.094534 2.181649 5.454466 9.304243 7.280849 7.599689 10.716363 10.083323 11.406699 2.517850 4.363402 0.000000 4.571608 6.114503 7.583441 8.766363 6.418173 6.317351 8.816170 7.775302 5.461571 7.916668 3.952752 10.026607 9.272834 10.249357 3.415914 3.440086 2.172650 2.184602 1.094960 5.448377 9.831463 8.081559 7.234008 10.930245 9.701227 11.294617 4.354992 2.531598 2.519126 0.000000 0.8166989 0.2169151 0.1869897 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 9316 NPrTT= 48637 LenC2= 8253 LenP2D= 27257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -828.149312924891 -828.161666847755 -0.012353922863 -828.320229164082 -0.158562316327 -828.383555210306 -0.063326046224 -828.411584802844 -0.028029592539 -828.415223514249 -0.003638711405 -828.415603879350 -0.000380365101 -828.415634313521 -0.000030434171 -828.415641973630 -0.000007660109 -828.415776163948 -0.000134190318 -828.415776195597 -0.000000031650 -828.415776340683 -0.000000145086 -828.415776413227 -0.000000072544 -828.415776436194 -0.000000022967 -828.415776437120 -0.000000000926 -828.415776437164 -0.000000000044 -828.415776437160 0.000000000004 -828.415776437 17 8.252679221579e+02 -4.484726653029e+03 1.554956401191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91282076e-01 1.37576822e+00 -5.56941403e-02 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 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.035575842 -0.017190086 -0.046142072 0.021056537 -0.070441821 0.030896547 0.010610799 0.013039627 0.003762137 -0.012383855 -0.011113819 -0.003206011 0.007774552 -0.015433114 -0.000842103 -0.007372753 0.015182928 -0.002226829 -0.011953694 0.001572845 -0.002221146 0.010328658 -0.008558787 0.003317845 -0.022017405 0.061792713 -0.028287905 0.015806204 -0.003492821 0.003303856 0.000255770 0.000129300 0.003912780 0.007298279 -0.016017209 0.000287104 -0.015688516 0.006074906 -0.003021538 -0.009012835 0.015493011 -0.000819264 0.025512265 0.016316919 0.030199947 0.001733884 -0.004057024 0.007934140 0.000986059 0.001815201 -0.003596160 0.007340376 0.002585537 0.009433114 0.008199790 0.008108750 -0.000917469 0.002599049 0.002118881 0.000624869 -0.002814842 -0.003524495 -0.001142686 0.000794552 -0.000647679 0.000155065 0.002896628 0.003826935 0.000897493 -0.003218120 -0.003556463 -0.000925195 -0.000725968 0.004492130 0.000129167 -0.004179173 -0.000096340 -0.000854776 -0.000924921 -0.001185615 0.000913245 -0.001517774 -0.000444251 -0.003790025 0.002148730 0.001199665 0.002873244 0.002043567 0.002010178 -0.000647376 0.070441821 0.015002333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.429779280549 -828.429812930304 -0.000033649755 -828.429812166035 0.000000764269 -828.429813155704 -0.000000989669 -828.429813235696 -0.000000079992 -828.429813258306 -0.000000022610 -828.429813258652 -0.000000000347 -828.429813258667 -0.000000000015 -828.429813258684 -0.000000000017 -828.429813259 9 8.242701202776e+02 -4.450089341310e+03 1.538325634461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.27586 0.56371 -0.30176 -0.14239 0.04735 0.27903 -0.26099 1.56049 -2.24719 0.18518 1.15846 -0.75399 1.58852 -0.84923 0.09033 0.25013 2.12097 0.18734 0.68029 -0.69307 -2.42949 -0.22911 -0.11493 -0.34221 -0.06409 0.07126 -0.01528 -0.07978 0.00139 -0.07460 -0.00424 0.01690 -0.01774 0.03903 0.05031 0.02113 0.03231 0.01610 -0.03220 -0.00414 0.01310 -0.00894 -0.04091 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13099 0.86131 1.02648 0.91870 1.27542 1.40662 1.23315 0.42761 0.49866 0.40821 1.13256 0.85913 0.97663 0.87643 1.32318 1.06352 0.97107 0.42650 0.25483 0.33102 1.17434 0.81381 0.75438 0.44370 0.91590 0.91807 0.77678 -0.17073 -0.20278 0.20481 1.17437 0.81382 0.75761 0.45189 0.91769 0.91848 0.76346 -0.15487 -0.21374 0.19460 1.17435 0.81387 0.75239 0.45411 0.89295 0.92609 0.79075 -0.08410 -0.29503 0.22031 1.17438 0.81377 0.75237 0.61559 0.92558 0.94229 0.73937 0.12387 0.20147 0.23007 1.17437 0.81398 0.75024 0.57161 0.93279 0.92050 0.76263 0.16010 0.08834 0.24836 1.17439 0.81399 0.75223 0.57059 0.92002 0.94477 0.74444 0.06732 0.18061 0.21721 1.17458 0.81369 0.78553 0.41357 0.92525 0.83881 0.71270 0.05189 0.09265 0.17749 1.17439 0.81400 0.75404 0.55422 0.93087 0.92254 0.75614 0.13293 0.13675 0.24252 1.17431 0.81386 0.74937 0.46380 0.88694 0.84983 0.88423 0.03795 0.09021 -0.07662 1.17438 0.81401 0.75310 0.55052 0.91306 0.93830 0.76143 0.09817 0.15655 0.24471 1.17441 0.81414 0.75443 0.53345 0.91422 0.93336 0.75789 0.00063 0.12155 0.23961 1.17442 0.81413 0.75587 0.53821 0.93483 0.91504 0.75008 0.14542 -0.03162 0.24008 1.17453 0.81377 0.77750 0.36719 0.80019 0.89362 0.78869 0.05067 0.08845 0.04608 1.17442 0.81400 0.75696 0.55361 0.85178 0.84406 0.90306 0.06532 0.15956 0.20218 1.17434 0.81412 0.75025 0.54584 0.86589 0.84591 0.92033 0.09028 0.18993 0.16485 1.17439 0.81415 0.75292 0.53608 0.88322 0.83454 0.89460 0.14869 0.11197 0.09361 1.17444 0.81413 0.75856 0.53119 0.87823 0.84095 0.87621 0.14479 0.17288 0.00436 0.51491 0.23473 0.51510 0.24484 0.51062 0.21577 0.51565 0.24228 0.51529 0.24295 0.51563 0.25278 0.51565 0.25346 0.51088 0.21788 0.50889 0.23199 0.51450 0.24824 0.51449 0.24684 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 F O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.187161 -0.214863 0.371717 0.376673 0.354307 -0.518765 -0.422916 -0.385551 0.013844 -0.418383 0.126120 -0.404235 -0.243678 -0.236459 0.199310 -0.324939 -0.361749 -0.244176 -0.195737 0.250358 0.240065 0.273612 0.242072 0.241766 0.231585 0.230895 0.271237 0.259115 0.237262 0.238673 0.00000 -1.68847453e-01 1.35752925e+00 -1.40765107e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4292 3.4505 -0.0036 3.4771 -84.1697 -104.5043 -112.6343 11.0493 3.6036 1.6432 16.2664 -4.0682 -12.1982 11.0493 3.6036 1.6432 13.6304 -0.1406 -19.7662 -20.5991 36.7183 -10.4969 33.6888 -3.6033 -27.9439 1.2151 -5176.3598 -1270.6423 -503.1500 118.8860 -47.2301 -12.7328 140.9414 -205.2432 125.9158 -1079.7157 -1075.7539 -328.9089 22.4913 -103.3246 2.5431 0 -828.4298133 6.213E-9 1.846E-5 12.0936702,-3.0246174,-9.0690528,8.2148804,2.6792181,1.221646 C01 [X(C17H11F1O1)] -0.1688475 1.3575293 -0.0014077 @ 0.000005704 0.000007496 0.000008709 0.000016909 -0.000029501 0.000027949 0.000028376 0.000023476 0.000000395 -0.000018084 -0.000044714 0.000004824 -0.000038768 -0.000017459 0.000003149 -0.000009072 0.000012781 0.000001778 -0.000015791 0.000016519 0.000003591 0.000044888 0.000012381 0.000018264 0.000004858 0.000063051 -0.000030543 -0.000000846 -0.000015144 -0.000001041 0.000047403 0.000004395 0.000047037 0.000007968 -0.000008702 0.000004221 -0.000016725 -0.000020675 -0.000006580 0.000005997 0.000005040 0.000001182 -0.000022029 -0.000031067 -0.000048690 -0.000021125 0.000020393 -0.000019360 0.000011792 -0.000002270 0.000021645 0.000010576 0.000009967 -0.000011357 -0.000020166 0.000014009 0.000001568 -0.000007275 -0.000010465 -0.000003492 0.000012152 -0.000003554 0.000013946 -0.000001802 0.000001934 0.000009995 -0.000012281 -0.000005289 -0.000009780 0.000003282 -0.000003565 0.000010261 -0.000000339 -0.000012275 -0.000006301 0.000002215 -0.000015808 0.000002645 -0.000002141 0.000010215 -0.000002645 -0.000006241 -0.000001965 -0.000011678 -0.000001509 0.000013965 -0.000014343 -0.000007927 0.000006829 -0.000015349 239.1797031999999 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000263274 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H11FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1797031999999 0 1 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4920.inp" -scrdir="/scratch/" chk=000263274-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 000263274 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000240 0.000055 0.089862 0.030193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.470525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.0637301284 212 500 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1797031999999 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.075832 0.000000 4.005659 4.844306 0.000000 4.884814 5.080386 1.449953 0.000000 3.066655 2.404037 2.466817 2.860280 0.000000 2.978344 3.655235 1.430137 2.482916 1.403105 0.000000 4.919636 4.225211 2.485009 1.437134 2.457193 2.837906 0.000000 4.152480 2.847918 2.850963 2.459836 1.439226 2.455910 1.390089 0.000000 2.983884 1.271166 3.850809 4.352127 1.493865 2.538826 3.799082 2.514022 0.000000 4.672428 6.123345 1.435090 2.487077 3.786085 2.503547 3.792512 4.285793 5.041756 0.000000 2.442694 2.392460 4.483035 5.332615 2.616615 3.057400 5.061287 3.891877 1.511639 5.384229 0.000000 6.090936 6.486193 2.482705 1.432245 4.292208 3.784547 2.512733 3.778896 5.784248 2.840984 6.730931 0.000000 5.899733 7.296714 2.460765 2.853675 4.927576 3.775862 4.290413 5.125914 6.287353 1.396495 6.743140 2.455572 0.000000 6.518226 7.451988 2.848589 2.459775 5.131156 4.278501 3.785465 4.919548 6.600553 2.451578 7.326500 1.398016 1.431796 0.000000 1.412122 3.613735 4.578272 5.571301 3.240252 3.282374 5.522061 4.534450 2.597769 5.253612 1.413634 6.878332 6.599282 7.312291 0.000000 3.714691 2.890166 5.634076 6.516546 3.788498 4.214335 6.217222 4.999987 2.514692 6.449255 1.422442 7.911183 7.826973 8.475040 2.413727 0.000000 2.401785 4.792431 5.722571 6.835690 4.611810 4.490823 6.893924 5.934453 3.891856 6.166962 2.481137 8.085758 7.507966 8.374787 1.405095 2.825950 0.000000 4.203163 4.260227 6.599023 7.629031 5.009240 5.208869 7.465069 6.297423 3.827083 7.214507 2.469387 8.985769 8.610735 9.412237 2.792388 1.408746 2.449491 0.000000 3.693673 5.047766 6.635927 7.767089 5.343745 5.322316 7.757089 6.691819 4.366817 7.088033 2.857798 9.062552 8.465553 9.365965 2.421831 2.445901 1.411991 1.416193 0.000000 2.709592 3.994962 2.179241 3.470868 2.172812 1.096053 3.933882 3.455123 2.774221 2.723894 2.722547 4.658550 4.114374 4.910706 2.744712 3.744956 3.740156 4.520313 4.516604 0.000000 5.867340 4.891808 3.474940 2.187716 3.454146 3.934204 1.096309 2.161083 4.674371 4.670559 6.019132 2.741467 4.929362 4.132958 6.513412 7.146121 7.899805 8.432926 8.763560 5.030183 0.000000 4.673839 2.511163 3.944677 3.462226 2.177494 3.430876 2.173375 1.094417 2.675151 5.379628 4.153020 4.681849 6.200889 5.907506 4.942510 5.127242 6.331654 6.476311 6.990559 4.338777 2.515830 0.000000 4.496257 6.325119 2.187295 3.477107 4.128914 2.731080 4.668825 4.923179 5.157460 1.096572 5.193468 3.937549 2.168365 3.449919 4.926424 6.145551 5.634668 6.726686 6.496477 2.491401 5.624345 5.994614 0.000000 6.878648 6.939889 3.473733 2.185116 4.931883 4.663937 2.742316 4.126110 6.394068 3.937433 7.478430 1.096450 3.452509 2.169021 7.696959 8.661102 8.958746 9.805331 9.937957 5.615604 2.513569 4.851178 5.033999 0.000000 6.593740 8.259760 3.455458 3.948871 5.905099 4.666129 5.385688 6.197123 7.203240 2.165971 7.517057 3.440827 1.095292 2.190283 7.270407 8.544794 8.038679 9.211157 8.978023 4.821166 6.006731 7.278497 2.503089 4.348802 0.000000 7.547281 8.500230 3.944111 3.453441 6.202512 5.374072 4.675369 5.897197 7.679758 3.437232 8.421136 2.166115 2.189661 1.095593 8.382738 9.568612 9.422484 10.497530 10.429871 5.988054 4.840194 6.837845 4.347029 2.501467 2.511519 0.000000 4.593394 2.614328 5.969026 6.709434 3.983486 4.593273 6.272358 5.016371 2.663719 6.879326 2.159963 8.106325 8.216618 8.761494 3.400070 1.094767 3.920259 2.183930 3.444804 4.285446 7.123478 5.000766 6.671397 8.782633 8.982197 9.844802 0.000000 2.602675 5.716548 6.102867 7.236746 5.292622 5.023976 7.408069 6.567105 4.760540 6.390394 3.457160 8.391754 7.656728 8.574390 2.164440 3.919127 1.093874 3.453304 2.196310 4.266451 8.404127 7.023548 5.804325 9.282461 8.098121 9.577039 5.013015 0.000000 5.297525 4.935199 7.526917 8.549161 5.919851 6.147721 8.356965 7.166578 4.687193 8.118180 3.456368 9.904126 9.508568 10.325582 3.886907 2.172715 3.441615 1.094534 2.181650 5.454466 9.304244 7.280849 7.599689 10.716363 10.083324 11.406699 2.517850 4.363402 0.000000 4.571608 6.114504 7.583442 8.766363 6.418173 6.317351 8.816171 7.775302 5.461571 7.916668 3.952753 10.026607 9.272835 10.249358 3.415915 3.440086 2.172650 2.184602 1.094960 5.448377 9.831464 8.081559 7.234008 10.930245 9.701228 11.294618 4.354992 2.531598 2.519127 0.000000 C17H11FO 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 0 239.1797031999999 AuxInfo=1/0/N:14,13,18,19,12,10,16,17,7,8,6,4,3,5,11,15,9,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s9;s4;s10;s12s13;s1s11;s11;s15;s16;s17s18;s6;s7;s8;s10;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8166988 0.2169151 0.1869897 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= 9316 NPrTT= 48637 LenC2= 8253 LenP2D= 27257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -828.175628026516 -828.251331194698 -0.075703168182 -828.294378386923 -0.043047192225 -827.776198961564 0.518179425360 -828.391466575499 -0.615267613935 -828.422502536706 -0.031035961208 -828.429503049417 -0.007000512711 -828.429655703763 -0.000152654346 -828.429746389514 -0.000090685752 -828.429751303025 -0.000004913511 -828.429782300653 -0.000030997628 -828.429781732563 0.000000568090 -828.429782524567 -0.000000792004 -828.429782561623 -0.000000037056 -828.429782606407 -0.000000044784 -828.429782608237 -0.000000001830 -828.429782608342 -0.000000000106 -828.429782608311 0.000000000031 -828.429782608 18 8.242704271794e+02 -4.450090047060e+03 1.538326107144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735081. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 7.66D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.77D+02 2.49D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 8.13D-01 8.83D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 3.89D-04 3.04D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.01D-07 2.37D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 1.35D-11 3.15D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 2.54D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.73D-15 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.625 12.823 195.547 -16.949 4.709 99.906 541.278 63.013 478.063 -47.456 11.181 185.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2048.900S Tue Mar 6 19:06:06 2018 -24.28257 -18.75840 -10.00555 -9.99722 -9.93869 -9.93338 -9.93079 -9.92886 -9.92805 -9.92729 -9.92509 -9.92477 -9.92266 -9.91847 -9.91731 -9.91670 -9.91580 -9.91418 -9.91239 -1.11160 -0.95266 -0.80577 -0.80271 -0.75869 -0.71857 -0.70895 -0.69588 -0.68624 -0.66307 -0.60615 -0.58014 -0.56869 -0.56264 -0.54826 -0.52261 -0.49126 -0.47018 -0.46203 -0.45803 -0.44709 -0.42873 -0.41340 -0.40863 -0.40304 -0.39692 -0.39568 -0.38000 -0.37355 -0.36810 -0.36220 -0.35539 -0.34759 -0.34060 -0.33127 -0.32660 -0.31762 -0.31044 -0.29920 -0.29376 -0.26578 -0.25053 -0.23767 -0.23185 -0.20938 -0.20580 -0.10941 -0.07567 -0.05816 -0.05174 -0.02507 -0.01043 0.03638 0.05230 0.08554 0.09666 0.10072 0.11141 0.11372 0.12144 0.12416 0.12503 0.12782 0.13014 0.14185 0.15136 0.16608 0.17851 0.18560 0.19814 0.20349 0.20990 0.21786 0.22056 0.23292 0.23582 0.24630 0.25303 0.25943 0.26218 0.26400 0.27400 0.28396 0.29614 0.29737 0.31109 0.31267 0.32331 0.32726 0.33666 0.34371 0.34664 0.35024 0.35401 0.35830 0.36078 0.36638 0.36938 0.37564 0.38057 0.38162 0.38993 0.39078 0.39748 0.40203 0.40686 0.40792 0.41531 0.42074 0.42243 0.42959 0.45040 0.45406 0.46916 0.48437 0.49173 0.49532 0.50516 0.51668 0.52734 0.53445 0.56117 0.56852 0.58124 0.58781 0.59608 0.59700 0.61897 0.62700 0.63372 0.65486 0.65951 0.69469 0.71068 0.72034 0.73502 0.76564 0.78062 0.80702 0.82771 0.84509 0.87803 0.89016 0.90368 0.91583 0.93185 0.93808 0.95714 0.96350 0.98258 0.98676 0.99068 0.99816 1.02446 1.04125 1.05509 1.07947 1.08988 1.12042 1.13688 1.14312 1.16235 1.18363 1.18910 1.22109 1.22603 1.27185 1.28960 1.39876 1.43236 1.44265 1.46930 1.66495 1.95079 22.23149 22.37584 22.46793 22.50272 22.53677 22.55593 22.56011 22.57470 22.62844 22.63577 22.65658 22.67803 22.68721 22.75055 22.75381 22.75852 22.78594 41.54108 52.99289 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 F O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.187158 -0.214851 0.371784 0.376744 0.354624 -0.518914 -0.422999 -0.385560 0.013788 -0.418460 0.126238 -0.404314 -0.243670 -0.236473 0.199154 -0.324999 -0.361631 -0.244211 -0.195766 0.250365 0.240081 0.273592 0.242098 0.241787 0.231571 0.230889 0.271229 0.259108 0.237268 0.238687 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 F O C C C C C C C C C C C C C C C C C -0.187158 -0.214851 0.371784 0.376744 0.354624 -0.268550 -0.182919 -0.111968 0.013788 -0.176362 0.126238 -0.162527 -0.012099 -0.005583 0.199154 -0.053770 -0.102523 -0.006943 0.042921 0.00000 -1.44955406e-01 -1.29258007e+00 -4.23903444e-01 2.92625044e+02 1.28228323e+01 1.95547374e+02 -1.69486678e+01 4.70854475e+00 9.99058218e+01 -8.8244 -5.1085 -0.0008 -0.0005 0.0006 6.1334 33.7765 39.6850 55.4948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7492 39.6610 55.4710 97.4074 138.0929 156.3639 189.2945 225.0563 247.2290 262.2825 326.3698 354.3558 391.0468 417.1371 424.4972 478.0619 493.1494 503.2524 511.1749 522.3058 560.2556 597.2845 625.2764 632.8521 659.9572 700.8300 749.2094 759.2346 766.0843 780.2404 791.6917 793.8166 840.7300 848.2441 868.5412 884.7390 910.9824 927.8312 953.9790 962.8064 968.3435 989.5779 991.4507 997.7159 1023.4402 1033.7307 1083.6224 1121.2179 1147.9832 1157.0737 1169.6538 1174.3867 1185.2664 1220.9877 1242.2255 1260.6066 1277.7830 1301.6861 1348.9323 1377.7021 1412.3240 1424.3324 1431.9447 1435.9106 1462.3609 1466.7959 1507.3125 1540.7024 1577.9188 1582.6070 1602.7644 1613.9233 1636.5105 3122.5621 3127.5719 3130.1386 3135.2243 3142.0895 3144.8168 3154.8334 3163.6301 3165.0580 3168.5089 3179.7708 6.4697 4.8969 5.8996 6.4108 5.5825 6.9392 4.0200 6.1536 5.7869 5.8912 9.0854 5.7133 3.2012 5.0742 3.9405 2.5239 3.7491 4.1614 6.6952 8.8512 5.1102 6.0964 6.2350 4.1009 6.2340 3.1685 1.7677 4.3424 1.3786 2.1984 4.4115 3.1028 1.9810 2.4159 1.4641 1.6650 5.0452 1.6823 1.5488 2.8810 1.4598 1.3401 1.3515 1.3722 2.2788 2.1122 2.8994 1.7806 1.8214 1.2122 1.1073 1.0827 2.5248 1.8374 1.7078 1.5283 1.8011 3.0041 1.8249 9.3430 5.4413 2.8268 2.7372 3.7014 2.5207 2.6269 3.8577 9.3481 6.7452 7.4061 5.6525 7.2439 6.7443 1.0859 1.0894 1.0890 1.0911 1.0861 1.0950 1.0907 1.1002 1.0960 1.0955 1.1000 0.0043 0.0045 0.0107 0.0358 0.0627 0.1000 0.0849 0.1836 0.2084 0.2388 0.5702 0.4227 0.2884 0.5202 0.4184 0.3399 0.5372 0.6210 1.0307 1.4227 0.9451 1.2814 1.4362 0.9677 1.5997 0.9169 0.5846 1.4748 0.4767 0.7885 1.6291 1.1520 0.8250 1.0242 0.6507 0.7679 2.4669 0.8533 0.8305 1.5735 0.8065 0.7732 0.7827 0.8048 1.4063 1.3298 2.0059 1.3189 1.4143 0.9562 0.8925 0.8798 2.0899 1.6139 1.5527 1.4309 1.7327 2.9990 1.9565 10.4483 6.3947 3.3788 3.3068 4.4965 3.1760 3.3299 5.1640 13.0741 9.8950 10.9291 8.5553 11.1170 10.6421 6.2380 6.2785 6.2865 6.3190 6.3176 6.3803 6.3957 6.4876 6.4689 6.4801 6.5531 3.0554 0.6713 0.5495 2.0313 0.6103 1.3636 2.8097 0.9628 4.6322 0.3159 1.5058 4.7848 0.7207 2.0300 3.6962 18.5904 8.6418 6.9781 0.0564 12.6407 0.9478 14.8082 2.9535 0.9160 7.7383 8.7411 10.2342 3.1749 131.3214 17.5608 9.2380 6.0198 23.4004 26.9773 1.2023 29.8342 35.5807 4.9464 1.8502 9.3405 8.0591 1.5436 1.5194 1.2243 5.0943 3.3387 22.2079 36.9206 17.7811 8.5492 3.5123 0.3405 32.0869 54.4800 15.0235 2.4841 7.8519 280.2666 19.4218 0.4099 13.3930 1.6639 37.6770 15.9164 50.5244 17.4307 12.5331 176.3390 10.6048 31.9327 13.9452 71.0071 24.4586 2.3824 0.2548 12.0892 4.6248 2.2210 30.6698 6.4561 33.5872 11.7844 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