Gaussian 09 GINC-KIMIK2024 CBGUSER 000234866 EM64L-G09RevD.01 5-Feb-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 199.1176031999999 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7017.inp" -scrdir="/scratch/" chk=000234866.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 000234866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 11 11 12 12 13 13 14 14 15 8 10 6 10 16 8 10 20 7 8 9 11 12 17 18 19 13 21 14 22 15 23 15 24 1.3334 1.2022 1.2054 1.4953 1.4102 1.0111 1.4174 1.4407 1.0169 1.5179 1.5735 1.5263 1.4075 1.4018 1.0983 1.0978 1.1008 1.3941 1.0958 1.3982 1.091 1.3991 1.0898 1.3965 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 11 2 2 5 6 6 6 17 17 18 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 16 16 10 20 20 7 8 9 8 9 9 11 12 12 5 6 6 17 18 19 18 19 19 4 5 5 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 112.9452 121.3472 122.6549 112.5009 124.75 122.7213 112.5591 101.652 111.1735 109.9764 111.3923 109.656 118.3041 121.9072 119.7784 124.6849 128.7941 106.5145 111.5116 112.4712 111.2149 107.5785 106.726 107.0385 127.637 126.0744 106.2818 120.7225 119.9227 119.3468 120.5477 120.837 118.613 117.9295 120.7536 121.3162 118.1035 120.6101 121.2859 118.5182 118.566 122.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 16 16 16 6 6 16 16 10 10 20 20 8 8 20 20 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 24 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 12 11 12 11 12 2 5 2 5 2 5 17 18 19 17 18 19 17 18 19 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 120.6083 3.0022 -113.6255 -78.6638 163.7301 47.1024 177.4777 -3.4299 17.0378 -163.8698 178.5882 -0.5551 -3.2876 177.5691 -178.4725 2.4167 3.3594 -175.7513 -165.1236 16.0465 -52.5599 128.6101 69.2288 -109.6012 179.5098 -1.394 60.0544 -120.8494 -62.7624 116.3337 -71.3062 49.6462 169.6926 55.106 176.0584 -63.8952 177.0803 -61.9673 58.0791 -178.3336 2.7045 0.522 -178.4398 178.2758 -2.276 -0.5373 178.911 -0.1242 -179.8054 178.8436 -0.8376 0.1558 179.8987 -179.3045 0.4383 179.8119 -0.2707 -0.5087 179.4087 -179.8272 0.2555 0.4318 -179.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5443 LenP2D= 18947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.15D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00366 0.00501 0.00576 0.01258 0.01304 0.01734 0.02013 0.02083 0.02100 0.02125 0.02133 0.02136 0.02152 0.02245 0.02654 0.04458 0.05056 0.05607 0.05672 0.06958 0.08297 0.12301 0.14756 0.15687 0.15849 0.15891 0.16000 0.16003 0.16027 0.16046 0.16331 0.18596 0.22001 0.22617 0.23447 0.23692 0.24829 0.25002 0.25091 0.25207 0.26437 0.29372 0.31317 0.31580 0.33616 0.33887 0.33981 0.34162 0.34718 0.34851 0.34920 0.37500 0.40168 0.41306 0.41781 0.42251 0.44880 0.45120 0.45690 0.45910 0.46018 0.47993 0.52880 0.94371 1.02610 RFO step: Lambda=-1.28949983D-08. 1 2 0.00061554 0.00000019 0.00000013 0.00000006 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 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 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 2.66209 2.36564 2.36591 2.78905 2.62514 1.92450 2.63485 2.70928 1.92828 2.91603 2.96654 2.93313 2.68366 2.67601 2.08677 2.08591 2.08244 2.66443 2.06747 2.67016 2.06740 2.65665 2.06666 2.65234 2.06682 1.99612 2.16511 2.11276 1.97902 2.17580 2.12767 1.97455 1.76199 1.94470 1.91184 1.95165 1.90920 2.08616 2.11828 2.07865 2.22517 2.20562 1.85235 1.92320 1.92638 1.92634 1.90409 1.89310 1.89000 2.24925 2.19984 1.83405 2.10820 2.09488 2.07959 2.11016 2.09295 2.07996 2.06520 2.12184 2.09611 2.06334 2.12281 2.09702 2.07073 2.07187 2.14056 2.02871 -0.01239 -2.03787 -1.25732 2.98476 0.95928 3.11666 -0.01536 0.11473 -3.01730 3.08165 -0.04974 -0.02036 3.13143 -3.09042 0.04197 0.01283 -3.13797 -3.11763 0.00954 -1.16686 1.96031 0.95262 -2.20339 -3.09553 0.03602 1.10097 -2.05067 -1.04389 2.08765 -1.21320 0.89094 2.97956 1.01581 3.11995 -1.07462 3.13682 -1.04223 1.04639 -3.13801 0.03832 0.01767 -3.08919 3.13322 -0.02463 -0.02273 3.10261 0.00014 -3.13369 3.10730 -0.02653 0.00974 -3.13877 -3.11572 0.01895 3.13495 -0.01377 -0.01429 3.12018 -3.13983 0.00888 0.00858 -3.12589 0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00006 -0.00005 0.00006 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00011 0.00016 0.00021 -0.00018 -0.00014 -0.00008 -0.00018 -0.00010 0.00010 0.00019 0.00008 0.00012 0.00000 0.00004 0.00006 -0.00002 0.00014 0.00006 -0.00022 -0.00049 -0.00025 -0.00052 -0.00031 -0.00057 -0.00012 -0.00016 -0.00009 -0.00013 -0.00011 -0.00015 -0.00034 -0.00032 -0.00038 -0.00028 -0.00026 -0.00032 -0.00032 -0.00031 -0.00037 -0.00018 -0.00021 0.00009 0.00005 0.00015 0.00021 -0.00011 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00007 0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00006 0.00000 -0.00002 0.00003 0.00005 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00012 0.00002 -0.00004 0.00006 0.00009 -0.00002 0.00004 -0.00007 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00008 0.00009 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00018 0.00015 0.00018 -0.00027 -0.00031 -0.00028 -0.00011 -0.00013 0.00032 0.00031 0.00006 0.00004 0.00000 -0.00002 0.00004 0.00005 0.00009 0.00011 -0.00041 -0.00047 -0.00041 -0.00048 -0.00033 -0.00040 -0.00013 -0.00010 -0.00003 -0.00001 -0.00017 -0.00015 -0.00001 -0.00002 -0.00006 -0.00013 -0.00013 -0.00017 0.00000 -0.00001 -0.00005 -0.00008 -0.00011 -0.00001 -0.00005 0.00009 0.00019 0.00002 0.00013 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00013 -0.00011 0.00007 -0.00002 0.00009 0.00000 -0.00006 0.00003 -0.00008 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00012 0.00002 -0.00001 0.00002 0.00015 -0.00007 0.00009 -0.00011 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00001 0.00000 0.00004 -0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00000 -0.00010 0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00029 0.00031 0.00039 -0.00046 -0.00044 -0.00036 -0.00030 -0.00023 0.00043 0.00049 0.00014 0.00015 0.00000 0.00002 0.00010 0.00003 0.00023 0.00017 -0.00063 -0.00096 -0.00066 -0.00100 -0.00064 -0.00097 -0.00025 -0.00026 -0.00012 -0.00014 -0.00028 -0.00029 -0.00035 -0.00034 -0.00044 -0.00041 -0.00039 -0.00049 -0.00033 -0.00031 -0.00041 -0.00025 -0.00032 0.00008 0.00001 0.00024 0.00041 -0.00009 0.00007 -0.00001 -0.00003 0.00006 0.00004 0.00004 0.00002 -0.00012 -0.00014 0.00010 -0.00004 0.00012 -0.00003 -0.00011 0.00003 -0.00010 0.00005 2.66211 2.36563 2.36591 2.78908 2.62518 1.92451 2.63489 2.70925 1.92828 2.91599 2.96650 2.93317 2.68365 2.67602 2.08676 2.08591 2.08244 2.66446 2.06746 2.67014 2.06740 2.65664 2.06665 2.65235 2.06682 1.99608 2.16508 2.11273 1.97901 2.17582 2.12767 1.97442 1.76200 1.94469 1.91187 1.95180 1.90912 2.08625 2.11817 2.07867 2.22517 2.20560 1.85236 1.92324 1.92636 1.92635 1.90409 1.89314 1.88994 2.24921 2.19986 1.83408 2.10820 2.09494 2.07954 2.11016 2.09285 2.08007 2.06519 2.12185 2.09612 2.06332 2.12283 2.09702 2.07071 2.07185 2.14060 2.02900 -0.01208 -2.03749 -1.25778 2.98432 0.95892 3.11636 -0.01559 0.11515 -3.01680 3.08179 -0.04959 -0.02036 3.13145 -3.09032 0.04200 0.01306 -3.13781 -3.11826 0.00858 -1.16752 1.95932 0.95198 -2.20436 -3.09577 0.03575 1.10085 -2.05081 -1.04417 2.08735 -1.21355 0.89060 2.97912 1.01540 3.11956 -1.07511 3.13649 -1.04254 1.04598 -3.13826 0.03800 0.01775 -3.08918 3.13346 -0.02422 -0.02282 3.10269 0.00012 -3.13372 3.10735 -0.02649 0.00978 -3.13875 -3.11584 0.01881 3.13505 -0.01381 -0.01418 3.12015 -3.13995 0.00892 0.00848 -3.12584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.002436 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.237955e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 11 11 12 12 13 13 14 14 15 8 10 6 10 16 8 10 20 7 8 9 11 12 17 18 19 13 21 14 22 15 23 15 24 1.4087 1.2518 1.252 1.4759 1.3892 1.0184 1.3943 1.4337 1.0204 1.5431 1.5698 1.5521 1.4201 1.4161 1.1043 1.1038 1.102 1.41 1.0941 1.413 1.094 1.4058 1.0936 1.4036 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 8 8 10 4 4 4 7 7 8 6 6 11 2 2 5 6 6 6 17 17 18 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 16 16 16 6 6 16 16 10 10 20 20 8 8 20 20 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 12 11 12 11 12 2 5 2 5 2 5 17 18 19 17 18 19 17 18 19 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 116.2366 -0.7099 -116.7616 -72.0392 171.0144 54.9627 178.5716 -0.8802 6.5734 -172.8784 176.5655 -2.8501 -1.1668 179.4176 -177.0678 2.4045 0.7352 -179.7926 -178.6273 0.5468 -66.8563 112.3177 54.581 -126.2449 -177.3606 2.0635 63.0811 -117.4948 -59.8106 119.6135 -69.5112 51.0471 170.7161 58.2017 178.76 -61.571 179.7265 -59.7153 59.9538 -179.7946 2.1955 1.0125 -176.9974 179.5201 -1.411 -1.3024 177.7666 0.0078 -179.5473 178.035 -1.5201 0.5582 -179.8385 -178.5176 1.0857 179.6191 -0.7887 -0.819 178.7731 -179.8991 0.509 0.4916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.1176031999999 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448697 0.000000 8.254946 4.625723 0.000000 6.378393 3.560560 2.348987 0.000000 7.257194 2.322456 2.360860 2.281139 0.000000 5.618935 2.508323 3.589219 1.495343 2.398537 0.000000 4.101973 3.110362 4.617076 2.506324 3.477797 1.517911 0.000000 6.331720 1.202219 3.530778 2.379587 1.417413 1.573516 2.532184 0.000000 6.304218 3.126890 4.524652 2.492840 3.441623 1.526270 2.514682 2.533993 0.000000 7.333001 3.523867 1.205375 1.410232 1.440698 2.422606 3.522599 2.376480 3.454679 0.000000 3.606220 3.003718 5.785508 3.789765 4.211098 2.512202 1.407509 2.984686 3.134437 4.635002 0.000000 3.609954 4.405673 4.835971 2.861376 4.302989 2.553096 1.401782 3.690400 3.535171 3.960574 2.430198 0.000000 2.348749 4.247135 6.904372 4.931315 5.453929 3.806148 2.435064 4.307740 4.404371 5.813917 1.394109 2.816003 0.000000 2.347064 5.343264 6.124495 4.253830 5.528147 3.835066 2.431526 4.830514 4.702589 5.288516 2.811542 1.398207 2.455794 0.000000 1.333371 5.244908 7.015777 5.080298 5.981116 4.285703 2.768610 5.044064 5.019679 6.052070 2.393348 2.396801 1.399082 1.396465 0.000000 6.621566 4.494557 2.707070 1.011130 3.235336 2.198084 3.002321 3.338753 2.777875 2.133057 4.360396 3.028116 5.397725 4.382380 5.370007 0.000000 6.139443 4.147029 5.035583 2.858601 4.334141 2.182915 2.748260 3.508186 1.098298 4.066145 3.456702 3.424693 4.519389 4.495926 4.921328 2.774989 0.000000 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0.96249 0.04214 -0.18193 0.00359 0.12430 -0.25815 0.32272 -0.05360 0.29537 2.21168 -0.40707 1.55974 -0.48548 -0.86370 0.66922 -2.11769 0.28583 -0.41524 -0.67182 -0.43729 0.21936 -0.02964 0.33429 -0.09374 0.21853 0.07903 -0.55043 -0.53595 -0.16230 -1.10073 -0.47704 -0.21948 1.40569 -0.18638 0.15595 -0.04286 2.10317 -0.30148 1.68258 0.23858 0.41527 2.04881 -1.97101 1.68005 0.17756 -1.37352 2.12149 0.14691 0.05186 0.14815 -0.08562 0.00588 0.04104 -0.07010 -0.14342 -0.04041 0.00234 -0.06412 0.04393 0.08047 0.02250 -0.00530 0.00642 -0.00588 -0.00967 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 17 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|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 1.13091 0.86137 1.02376 0.90483 1.13686 1.37877 1.43378 0.32088 0.48675 0.49038 1.13243 0.85922 0.97380 0.83096 1.19094 1.14685 1.07796 0.39012 0.38431 0.18957 1.13244 0.85925 0.97432 0.81811 1.11631 1.12538 1.17640 0.31098 0.36335 0.31100 1.15914 0.83118 0.81565 0.74951 1.05048 1.08340 0.98009 0.27896 0.31088 0.17830 1.15919 0.83109 0.83006 0.72156 1.05790 1.07930 0.97549 0.28922 0.35570 0.13071 1.17436 0.81384 0.72861 0.60773 0.89044 0.90126 0.77778 0.03456 0.05573 -0.00519 1.17433 0.81389 0.75134 0.39309 0.87721 0.80799 0.92797 -0.16560 0.17820 -0.24216 1.17453 0.81399 0.79174 0.23603 0.80759 0.79961 0.88662 0.10952 0.12543 0.07278 1.17421 0.81425 0.72665 0.69606 0.94076 0.84796 0.93943 0.22557 0.11124 0.23868 1.17445 0.81442 0.79155 0.11641 0.83931 0.82103 0.85400 0.13206 0.15740 0.13696 1.17435 0.81401 0.75224 0.54667 0.92029 0.76539 0.94487 0.03229 0.22776 0.13838 1.17436 0.81402 0.75127 0.54331 0.91695 0.77062 0.94003 0.06019 0.23174 0.17050 1.17431 0.81410 0.74869 0.54903 0.92731 0.79365 0.92727 0.10918 0.24358 0.13588 1.17431 0.81412 0.74907 0.53771 0.92211 0.79970 0.92592 0.10001 0.24860 0.12333 1.17444 0.81397 0.78550 0.27473 0.70972 0.83319 0.98355 0.02329 0.17219 -0.10467 0.49313 0.18703 0.51072 0.25388 0.51122 0.24821 0.50877 0.23911 0.48340 0.16797 0.51038 0.21503 0.51678 0.23531 0.51161 0.22817 0.51187 0.22897 0.2166 -2.5193 0.2986 2.5462 -99.2964 -82.9255 -88.7025 2.4661 6.7153 -4.2251 -8.9883 7.3827 1.6056 2.4661 6.7153 -4.2251 -4.8610 1.5200 -21.6060 -9.1062 -8.3739 -53.4962 50.3999 -14.2056 -15.4277 19.7126 -3272.3636 -419.3621 -802.6049 -22.9689 268.4551 -10.0910 -50.1104 117.3457 -56.7473 -547.4561 -675.1777 -207.6335 -71.2196 52.0622 44.5752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.1176031999999 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.579031 0.000000 8.309459 4.715545 0.000000 6.493496 3.571489 2.383335 0.000000 7.289799 2.374022 2.394815 2.240935 0.000000 5.755718 2.522358 3.623197 1.475902 2.371656 0.000000 4.212782 3.130973 4.637398 2.519706 3.438708 1.543096 0.000000 6.451056 1.251843 3.559422 2.350147 1.394305 1.569825 2.542822 0.000000 6.481931 3.109681 4.607185 2.502182 3.462520 1.552147 2.563376 2.547805 0.000000 7.374777 3.571440 1.251987 1.389166 1.433688 2.408322 3.500463 2.363615 3.489860 0.000000 3.701489 3.186417 5.918541 3.832844 4.340845 2.560861 1.420134 3.152904 3.080842 4.724664 0.000000 3.702301 4.329095 4.702704 2.863920 4.095744 2.580961 1.416083 3.588701 3.709696 3.805231 2.445000 0.000000 2.420657 4.406438 7.005346 4.979790 5.546598 3.866048 2.460646 4.448040 4.409576 5.877289 1.409957 2.830759 0.000000 2.419517 5.302931 6.009118 4.276002 5.360495 3.882481 2.461119 4.773859 4.874565 5.165447 2.832679 1.412985 2.464786 0.000000 1.408720 5.302936 7.012865 5.122175 5.945884 4.347045 2.804078 5.089048 5.121239 6.027712 2.417744 2.417043 1.405840 1.403560 0.000000 6.690587 4.534002 2.704214 1.018402 3.210490 2.213297 3.003710 3.339578 2.868449 2.103903 4.351824 3.052734 5.388536 4.399615 5.372877 0.000000 6.342333 4.141796 5.075920 2.842112 4.329640 2.193571 2.801084 3.515758 1.104271 4.064164 3.351400 3.684654 4.491209 4.746889 5.046955 2.829263 0.000000 7.558488 3.377728 4.374631 2.701665 3.406040 2.195565 3.519525 2.785274 1.103818 3.397634 4.115460 4.595764 5.477433 5.851419 6.183268 3.044762 1.798717 0.000000 6.377149 2.882493 5.499107 3.446909 3.971354 2.194157 2.829674 2.786469 1.101982 4.319027 2.808320 4.156613 4.109694 5.134951 5.080449 3.916067 1.790161 1.787797 0.000000 8.008394 2.741015 2.713601 3.212960 1.020403 3.364794 4.351314 2.145631 4.378833 2.154787 5.139652 4.969916 6.295336 6.161979 6.711056 4.140863 5.298610 4.214730 4.789031 0.000000 4.581722 2.720199 6.234576 4.200928 4.383916 2.756989 2.183746 3.034313 2.899318 4.990556 1.094057 3.438738 2.165131 3.926217 3.408773 4.815295 3.371351 3.833238 2.270994 5.107275 0.000000 4.583260 4.765547 3.992843 2.471651 3.948207 2.789659 2.178879 3.802880 3.995660 3.314765 3.438815 1.094019 3.924496 2.168050 3.408201 2.462216 3.934196 4.700923 4.671525 4.806452 4.346956 0.000000 2.645575 4.909037 7.992586 5.968238 6.369405 4.750400 3.459960 5.183324 5.112883 6.833202 2.190590 3.924099 1.093628 3.446683 2.171276 6.408721 5.217765 6.162962 4.609906 7.056393 2.515738 5.017671 0.000000 2.645541 6.278480 6.408995 4.914338 6.083337 4.772980 3.459982 5.670645 5.806201 5.732775 3.926171 2.193985 3.447526 1.093716 2.169851 4.901601 5.598864 6.738542 6.156481 6.847407 5.019551 2.519990 4.335638 0.000000 1.1913485 0.3556698 0.3166982 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5442 LenP2D= 18886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.75D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -745.064112321805 -744.903802013218 0.160310308587 -745.286319829725 -0.382517816507 -745.347482064907 -0.061162235182 -745.380598491522 -0.033116426615 -745.385528653552 -0.004930162030 -745.386062147028 -0.000533493476 -745.386081631261 -0.000019484233 -745.386085999286 -0.000004368025 -745.386043787039 0.000042212247 -745.386043850757 -0.000000063718 -745.386044013986 -0.000000163230 -745.386044094687 -0.000000080701 -745.386044113191 -0.000000018504 -745.386044113761 -0.000000000570 -745.386044113820 -0.000000000059 -745.386044113854 -0.000000000034 -745.386044113836 0.000000000018 -745.386044114 18 7.426316547926e+02 -3.684148110064e+03 1.226189892485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52343393e-02 -9.91181284e-01 1.17484306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.058388861 0.013409082 -0.001005261 0.015424383 0.001882917 -0.074065364 -0.045684955 0.023445718 0.047651292 -0.003511474 0.007010488 -0.025990868 0.017317015 -0.014826773 0.009219156 -0.012544367 0.009646296 0.010955129 -0.003811597 0.000091252 -0.003142938 -0.026510127 0.004288367 0.073200349 -0.000674508 -0.013976925 -0.007044362 0.045187442 -0.023653230 -0.040149718 -0.004646163 -0.004224041 -0.009328509 -0.004370601 -0.000707815 0.007985351 0.001498302 0.000137735 -0.003235215 0.000825567 0.000352004 0.003770848 -0.037008838 -0.008492684 0.000234187 -0.002440858 -0.001091366 0.007375190 0.003240844 -0.000593425 0.004175157 -0.005369862 0.001624657 0.000578574 0.001676675 0.001565539 -0.002086026 -0.002124493 0.001465179 -0.000998174 0.000444037 0.000293129 0.001210387 -0.002480622 0.000617705 0.000654817 0.003470592 0.000798824 -0.000936029 0.003704746 0.000937368 0.000972028 0.074065364 0.019845108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.400850124787 -745.400866976386 -0.000016851600 -745.400866672094 0.000000304292 -745.400867069396 -0.000000397302 -745.400867086114 -0.000000016717 -745.400867091541 -0.000000005427 -745.400867091664 -0.000000000124 -745.400867091668 -0.000000000003 -745.400867091673 -0.000000000006 -745.400867092 9 7.419515040301e+02 -3.665810206926e+03 1.217384219900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.281209 -18.775412 -18.762741 -14.065967 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0.528471 0.544751 0.559439 0.579704 0.599866 0.618230 0.631797 0.643724 0.681736 0.693258 0.710835 0.761525 0.767514 0.772883 0.782521 0.801242 0.835367 0.843756 0.855313 0.873939 0.885215 0.894554 0.898410 0.923303 0.932697 0.959509 0.965801 1.000872 1.019084 1.054543 1.069683 1.087381 1.107372 1.140618 1.155021 1.189475 1.206246 1.242528 1.317144 1.411339 1.447915 1.495347 1.623401 1.689252 1.923800 22.255078 22.367107 22.429862 22.505261 22.548065 22.578607 22.612551 22.660396 22.673763 22.755790 31.430182 31.495708 41.516275 41.531464 52.982808 37.167910 29.117081 29.117654 22.043443 22.044706 15.959214 15.956530 15.957601 15.958562 15.954683 15.954781 15.954475 15.954319 15.954567 15.955900 3.670742 2.234972 2.629925 2.270820 2.037976 1.592419 1.705223 1.621670 1.746461 1.563106 1.695143 1.762796 1.537034 1.707077 1.400473 1.807586 1.618690 1.805829 1.489124 1.463317 1.341107 1.541859 1.665748 2.020710 1.985723 2.034861 1.561440 1.548878 1.535437 2.145346 1.564215 1.624027 2.281076 2.132664 2.076984 1.358819 2.034658 1.997551 2.112843 2.115422 1.403595 1.825811 2.336850 1.650189 2.238392 1.542761 1.784772 1.599565 1.601237 1.456234 1.411957 1.648424 1.613845 1.380760 1.354884 1.247138 1.601290 1.540943 1.394566 1.475458 1.171276 1.297741 1.881659 1.700650 1.493800 1.987832 1.450700 1.325651 1.515745 1.393501 1.823088 1.809246 1.767262 1.425723 1.790201 1.967020 2.065536 2.177620 2.399462 2.209330 2.170751 1.831381 1.858125 2.207072 1.867463 1.942221 1.956415 2.174206 2.034521 2.735237 2.611026 2.260435 2.195271 2.261222 2.091974 2.163956 2.195028 3.289013 2.642375 2.235628 2.307459 2.315557 2.421987 2.225096 2.508571 2.559512 2.685866 2.737996 2.689096 2.760632 2.793934 2.806119 2.959420 3.125657 3.053825 2.779919 3.028012 2.922266 2.944979 3.018192 2.953071 2.941907 2.998383 2.721175 3.007367 2.829253 3.032993 2.602412 2.910117 2.618232 2.742909 2.886269 3.327827 3.802513 3.511202 5.109177 5.181089 6.413423 57.407480 57.396276 57.400507 57.402395 57.407590 57.402571 57.399450 57.394507 57.398793 57.383274 80.073067 80.076129 105.846784 105.842627 135.434911 7.419515040301D+02 PT1600.600S Mon Feb 5 08:50:41 2018 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 F O O N N C C C C C C C C C C H H H H H H H H H -0.168275 -0.176166 -0.187544 -0.437588 -0.430214 0.020888 0.483748 0.182136 -0.714808 0.162416 -0.316233 -0.372980 -0.422982 -0.394892 0.334081 0.319839 0.235394 0.240566 0.252115 0.348631 0.274594 0.247910 0.260213 0.259154 0.00000 -10.05717 -10.03900 -10.00178 -9.99723 -9.94262 -9.93311 -9.93138 -9.93063 -9.93025 -9.91945 -1.10963 -1.00337 -0.97827 -0.91560 -0.85013 -0.80561 -0.74248 -0.70473 -0.68464 -0.63476 -0.61383 -0.58507 -0.57968 -0.54908 -0.50323 -0.48743 -0.47710 -0.46500 -0.44390 -0.43525 -0.41704 -0.40385 -0.40087 -0.39819 -0.39046 -0.38305 -0.37699 -0.37152 -0.35361 -0.34936 -0.34132 -0.32730 -0.31405 -0.26461 -0.25748 -0.25111 -0.24562 -0.23780 -0.22790 -0.07660 -0.06288 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.28121 -18.77541 -18.76274 -14.06597 -14.05198 -10.05717 -10.03900 -10.00178 -9.99723 -9.94262 -9.93311 -9.93138 -9.93063 -9.93025 -9.91945 -1.10963 -1.00337 -0.97827 -0.91560 -0.85013 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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 H 1S 2S 17 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|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 1.13099 0.86132 1.02601 0.91666 1.11046 1.38001 1.42563 0.35357 0.49828 0.49959 1.13253 0.85914 0.97759 0.85323 1.17351 1.16152 1.03874 0.40226 0.40164 0.21051 1.13253 0.85918 0.97770 0.84134 1.09485 1.14830 1.13625 0.33237 0.38747 0.31410 1.15910 0.83119 0.81421 0.74330 1.06558 1.07590 0.98822 0.28164 0.30114 0.17401 1.15917 0.83108 0.83131 0.71303 1.06840 1.07369 0.97991 0.29750 0.33018 0.11306 1.17438 0.81385 0.72838 0.60187 0.88269 0.90198 0.77416 0.03384 0.06856 -0.01766 1.17438 0.81391 0.75075 0.42237 0.86597 0.80881 0.91332 -0.15631 0.14914 -0.21259 1.17456 0.81404 0.79001 0.24919 0.79678 0.80668 0.87217 0.12122 0.13056 0.06245 1.17425 0.81427 0.72668 0.70615 0.93729 0.84006 0.93264 0.21993 0.12023 0.21825 1.17449 0.81441 0.79225 0.12606 0.83181 0.81795 0.84613 0.13394 0.17214 0.12651 1.17438 0.81403 0.75308 0.55468 0.90784 0.77814 0.92859 0.03233 0.23012 0.14323 1.17438 0.81404 0.75052 0.56254 0.91145 0.77743 0.92428 0.07293 0.21838 0.17050 1.17434 0.81412 0.74992 0.55479 0.92180 0.79374 0.91656 0.10810 0.22640 0.12837 1.17434 0.81413 0.75017 0.54584 0.91198 0.80377 0.91579 0.08529 0.24107 0.12542 1.17455 0.81398 0.78252 0.32809 0.68478 0.83287 0.96397 0.01929 0.16108 -0.08427 0.48748 0.18208 0.50835 0.26077 0.50862 0.25468 0.50846 0.24504 0.48129 0.16518 0.51254 0.22890 0.51391 0.23076 0.50916 0.23220 0.50922 0.23189 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 F O O N N C C C C C C C C C C H H H H H H H H H -0.202521 -0.210673 -0.224088 -0.434279 -0.397326 0.037937 0.470253 0.182355 -0.689753 0.164312 -0.316428 -0.376457 -0.388141 -0.367798 0.323128 0.330442 0.230876 0.236704 0.246493 0.353534 0.258556 0.255335 0.258647 0.258891 0.00000 1.69887577e-02 -1.01051181e+00 1.26141435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0432 -2.5685 0.3206 2.5888 -101.4500 -82.3434 -90.9904 1.5064 6.2490 -1.8771 -9.8554 9.2512 0.6042 1.5064 6.2490 -1.8771 -18.1835 3.2873 -32.7663 -10.7157 -8.0170 -59.2458 56.6377 -16.2394 -15.2966 20.1921 -3345.5094 -445.2552 -844.5937 -64.0735 273.7658 -30.3402 -74.5983 150.8994 -72.9349 -550.4943 -708.8649 -211.1922 -62.8993 56.6100 44.8973 0 -745.4008671 6.787E-9 1.613E-5 -7.3272258,6.8780188,0.4492069,1.1199415,4.6460122,-1.395609 C01 [X(C10H9F1N2O2)] 0.0169888 -1.0105118 0.1261414 @ 0.000033094 0.000004470 -0.000006403 -0.000003451 -0.000005621 0.000029204 0.000024153 -0.000006174 -0.000025993 0.000024814 0.000002953 0.000026191 -0.000014942 0.000008484 -0.000002660 0.000009179 0.000023201 -0.000028359 0.000000626 -0.000016752 0.000004559 0.000022647 -0.000019849 -0.000027093 -0.000008220 -0.000002286 0.000008399 -0.000026679 0.000043279 0.000018600 -0.000020824 -0.000002930 0.000004587 0.000003095 0.000021059 0.000001487 0.000027568 0.000000726 -0.000012451 0.000015501 0.000004300 0.000006747 -0.000056056 -0.000033498 -0.000006401 -0.000006454 0.000003456 0.000001300 -0.000006984 0.000001693 0.000007471 -0.000003123 0.000001063 0.000005076 -0.000010443 -0.000006136 0.000005998 0.000002950 0.000004316 0.000000522 0.000001969 -0.000008073 0.000001508 -0.000007684 -0.000004946 -0.000005081 -0.000002826 -0.000012962 0.000002525 0.000002090 0.000000227 -0.000009734 199.1176031999999 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000234866 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.1176031999999 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7650.inp" -scrdir="/scratch/" chk=000234866-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 000234866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000042 0.044014 0.015153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.380785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.0735879309 168 396 168 54 54 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 24 24 24 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 0 199.1176031999999 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.579030 0.000000 8.309460 4.715545 0.000000 6.493496 3.571489 2.383335 0.000000 7.289799 2.374023 2.394815 2.240936 0.000000 5.755718 2.522358 3.623198 1.475903 2.371656 0.000000 4.212782 3.130973 4.637398 2.519706 3.438708 1.543096 0.000000 6.451055 1.251843 3.559423 2.350148 1.394306 1.569825 2.542822 0.000000 6.481931 3.109681 4.607185 2.502183 3.462521 1.552148 2.563377 2.547806 0.000000 7.374776 3.571440 1.251988 1.389165 1.433688 2.408321 3.500462 2.363615 3.489859 0.000000 3.701489 3.186417 5.918542 3.832844 4.340846 2.560861 1.420134 3.152904 3.080842 4.724664 0.000000 3.702301 4.329095 4.702704 2.863920 4.095745 2.580962 1.416084 3.588702 3.709697 3.805231 2.445000 0.000000 2.420657 4.406437 7.005347 4.979790 5.546598 3.866048 2.460646 4.448040 4.409576 5.877289 1.409956 2.830759 0.000000 2.419517 5.302930 6.009118 4.276002 5.360495 3.882481 2.461119 4.773859 4.874566 5.165447 2.832678 1.412985 2.464786 0.000000 1.408720 5.302936 7.012865 5.122174 5.945884 4.347045 2.804078 5.089048 5.121239 6.027711 2.417743 2.417043 1.405839 1.403560 0.000000 6.690587 4.534002 2.704214 1.018402 3.210490 2.213297 3.003710 3.339579 2.868449 2.103902 4.351825 3.052734 5.388536 4.399615 5.372878 0.000000 6.342333 4.141796 5.075920 2.842113 4.329641 2.193572 2.801085 3.515759 1.104272 4.064164 3.351401 3.684654 4.491209 4.746889 5.046955 2.829263 0.000000 7.558488 3.377728 4.374631 2.701666 3.406040 2.195565 3.519524 2.785274 1.103817 3.397633 4.115460 4.595764 5.477433 5.851419 6.183267 3.044762 1.798717 0.000000 6.377149 2.882492 5.499107 3.446909 3.971354 2.194157 2.829674 2.786469 1.101981 4.319026 2.808320 4.156613 4.109693 5.134951 5.080448 3.916067 1.790161 1.787796 0.000000 8.008393 2.741016 2.713601 3.212960 1.020402 3.364794 4.351314 2.145631 4.378833 2.154787 5.139652 4.969916 6.295336 6.161978 6.711055 4.140863 5.298610 4.214730 4.789031 0.000000 4.581722 2.720199 6.234577 4.200928 4.383917 2.756989 2.183746 3.034313 2.899318 4.990556 1.094057 3.438738 2.165131 3.926217 3.408772 4.815295 3.371352 3.833238 2.270994 5.107276 0.000000 4.583260 4.765547 3.992844 2.471650 3.948207 2.789659 2.178879 3.802881 3.995661 3.314765 3.438815 1.094019 3.924496 2.168050 3.408202 2.462216 3.934196 4.700923 4.671525 4.806452 4.346956 0.000000 2.645575 4.909037 7.992586 5.968238 6.369405 4.750400 3.459960 5.183323 5.112883 6.833201 2.190590 3.924099 1.093628 3.446683 2.171276 6.408721 5.217765 6.162961 4.609906 7.056392 2.515737 5.017671 0.000000 2.645541 6.278481 6.408996 4.914338 6.083338 4.772980 3.459983 5.670645 5.806202 5.732775 3.926171 2.193985 3.447526 1.093717 2.169852 4.901601 5.598865 6.738542 6.156482 6.847407 5.019551 2.519991 4.335638 0.000000 C10H9FN2O2 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 0 199.1176031999999 AuxInfo=1/0/N:9,11,12,13,14,7,15,8,10,6,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:24FO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s6;s2s5s6;s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s4;s9;s9;s9;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1913484 0.3556698 0.3166982 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= 5886 NPrTT= 30723 LenC2= 5442 LenP2D= 18886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.75D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -745.076601574215 -744.807832068088 0.268769506126 -745.291232297710 -0.483400229622 -745.374106590274 -0.082874292563 -745.394885366728 -0.020778776454 -745.400296626449 -0.005411259721 -745.400860052583 -0.000563426135 -745.400880775150 -0.000020722566 -745.400890743279 -0.000009968129 -745.400877007921 0.000013735358 -745.400876390538 0.000000617383 -745.400877279463 -0.000000888925 -745.400877284488 -0.000000005026 -745.400877305517 -0.000000021028 -745.400877306594 -0.000000001078 -745.400877306629 -0.000000000034 -745.400877306654 -0.000000000025 -745.400877306668 -0.000000000014 -745.400877307 18 7.419514651431e+02 -3.665809916334e+03 1.217383985954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 2.68D+02 7.00D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 8.41D+01 1.82D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 5.77D-01 7.16D-02. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 3.02D-04 1.66D-03. 57 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 7.85D-08 3.45D-05. 13 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 1.45D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 2.22D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.762 -10.393 127.468 0.659 -2.473 79.757 277.336 -36.912 280.289 5.418 -14.207 130.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.200S Mon Feb 5 08:55:47 2018 -24.28121 -18.77541 -18.76274 -14.06598 -14.05199 -10.05717 -10.03900 -10.00178 -9.99723 -9.94262 -9.93312 -9.93137 -9.93063 -9.93024 -9.91945 -1.10963 -1.00337 -0.97827 -0.91560 -0.85013 -0.80561 -0.74248 -0.70473 -0.68464 -0.63477 -0.61383 -0.58507 -0.57968 -0.54909 -0.50323 -0.48743 -0.47711 -0.46500 -0.44391 -0.43525 -0.41704 -0.40385 -0.40087 -0.39819 -0.39046 -0.38305 -0.37699 -0.37152 -0.35361 -0.34936 -0.34132 -0.32730 -0.31406 -0.26462 -0.25748 -0.25111 -0.24563 -0.23781 -0.22790 -0.07660 -0.06289 -0.05098 -0.00667 0.03132 0.04248 0.05853 0.07400 0.08039 0.08881 0.09794 0.11044 0.12520 0.13251 0.13553 0.14307 0.15047 0.15315 0.16591 0.17754 0.19136 0.19699 0.20816 0.21023 0.23067 0.24523 0.25017 0.25637 0.27167 0.28491 0.29020 0.30592 0.31260 0.32343 0.32714 0.33838 0.34154 0.34770 0.35426 0.36573 0.37221 0.38766 0.39066 0.39890 0.41252 0.42164 0.43879 0.44260 0.45833 0.46053 0.47307 0.48431 0.49898 0.51092 0.52847 0.54472 0.55942 0.57969 0.59987 0.61822 0.63182 0.64375 0.68172 0.69326 0.71083 0.76152 0.76751 0.77286 0.78251 0.80124 0.83535 0.84374 0.85531 0.87393 0.88521 0.89456 0.89840 0.92330 0.93269 0.95950 0.96580 1.00091 1.01903 1.05452 1.06968 1.08739 1.10737 1.14062 1.15502 1.18943 1.20625 1.24253 1.31712 1.41131 1.44790 1.49535 1.62340 1.68923 1.92378 22.25508 22.36711 22.42986 22.50526 22.54806 22.57861 22.61255 22.66039 22.67376 22.75579 31.43017 31.49570 41.51627 41.53146 52.98281 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 F O O N N C C C C C C C C C C H H H H H H H H H -0.202510 -0.210683 -0.224049 -0.434049 -0.397198 0.037667 0.470404 0.182396 -0.689716 0.164050 -0.316490 -0.376490 -0.388178 -0.367767 0.323129 0.330445 0.230861 0.236700 0.246484 0.353548 0.258545 0.255369 0.258659 0.258873 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 F O O N N C C C C C C C C C C -0.202510 -0.210683 -0.224049 -0.103603 -0.043650 0.037667 0.470404 0.182396 0.024330 0.164050 -0.057945 -0.121121 -0.129519 -0.108894 0.323129 0.00000 1.26606608e-02 2.00528575e-01 9.98626650e-01 1.56761585e+02 -1.03934629e+01 1.27468197e+02 6.59464163e-01 -2.47344391e+00 7.97568010e+01 -10.9186 -9.3035 0.0008 0.0009 0.0010 6.7647 35.6467 53.4362 79.8116 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 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 35.4735 53.4165 79.8011 155.1232 161.9672 198.3799 218.2738 227.5402 295.3703 311.9311 352.8691 393.3110 399.8689 412.6938 477.8220 494.1160 521.4446 568.8387 605.6757 614.9588 628.8385 648.3902 684.6124 711.9821 722.4155 746.4789 791.1953 818.4759 835.5475 855.2135 942.9903 948.1255 962.1765 974.8900 1004.6096 1065.9359 1091.3643 1107.5677 1148.4457 1159.7696 1201.7884 1210.8324 1234.6620 1294.3787 1308.6393 1316.9983 1355.7868 1374.7268 1390.6534 1403.3777 1464.6060 1470.4625 1492.4785 1600.4069 1610.9949 1683.3100 1724.4379 2995.6288 3096.9058 3110.2431 3153.8310 3158.0977 3177.2319 3180.7585 3586.2742 3600.4170 4.0657 8.4511 8.7067 5.9704 8.6463 2.3465 1.4772 2.9848 7.1971 5.3977 6.3425 6.5696 5.1542 3.0351 2.4232 1.4946 3.0272 4.8096 10.0028 4.7118 5.9421 1.3027 4.5969 4.9439 5.2965 4.9381 5.7428 1.2594 1.7398 2.6174 1.7111 1.5983 1.3629 2.7256 2.9467 2.4869 2.4091 1.5868 2.6220 1.5452 1.9441 3.9941 4.4683 1.2627 2.7943 2.7875 1.6745 7.0742 1.2390 3.5095 1.0771 1.0547 2.4377 7.7812 6.4117 8.5296 9.5172 1.0350 1.1017 1.1001 1.0885 1.0888 1.0962 1.0973 1.0802 1.0800 0.0030 0.0142 0.0327 0.0846 0.1336 0.0544 0.0415 0.0911 0.3699 0.3094 0.4653 0.5988 0.4856 0.3046 0.3260 0.2150 0.4850 0.9169 2.1620 1.0498 1.3844 0.3227 1.2694 1.4766 1.6286 1.6212 2.1181 0.4971 0.7156 1.1279 0.8965 0.8465 0.7434 1.5262 1.7522 1.6648 1.6906 1.1469 2.0375 1.2246 1.6543 3.4501 4.0132 1.2464 2.8194 2.8486 1.8135 7.8770 1.4118 4.0723 1.3612 1.3437 3.1992 11.7424 9.8042 14.2400 16.6746 5.4724 6.2252 6.2698 6.3788 6.3979 6.5199 6.5407 8.1856 8.2483 0.1811 0.1436 1.4391 0.3907 2.9595 0.7003 2.1363 3.2764 1.8202 1.0068 3.2558 9.5756 4.5681 1.4611 19.1556 111.6567 19.0292 16.9166 15.0098 1.4207 3.5940 154.8774 3.8876 12.3269 40.4222 14.3785 26.1798 1.4507 53.9916 24.3430 5.6144 2.2902 1.4969 14.5749 16.6066 13.6449 31.5003 1.8682 7.2628 53.1520 22.2852 23.0371 125.3255 3.7560 170.3036 72.7401 10.6286 5.9451 13.6890 7.5468 3.2522 13.9159 111.1707 9.7083 24.1371 502.8077 416.2986 15.1739 21.5476 12.5968 3.2361 3.2589 3.5505 1.6289 78.0509 39.5351 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 0.03 0.04 0.03 0.06 0.10 0.04 0.04 -0.07 0.00 -0.04 -0.06 0.03 0.07 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 0.02 0.03 0.04 -0.06 -0.11 0.05 0.03 0.02 -0.04 0.05 -0.03 -0.24 -0.06 -0.03 0.18 0.05 0.00 -0.22 -0.07 0.00 0.21 -0.02 0.01 0.01 0.01 -0.07 -0.08 -0.04 -0.19 0.02 -0.07 -0.06 0.07 -0.12 -0.12 0.10 0.05 0.12 0.04 0.11 -0.04 -0.41 -0.11 -0.04 0.33 0.09 0.00 -0.37 -0.12 0.00 0.39 -0.13 0.11 0.18 -0.04 -0.09 -0.11 0.31 0.17 0.22 -0.05 -0.11 -0.12 0.20 0.07 0.10 -0.04 -0.10 -0.12 -0.05 -0.05 -0.12 0.03 -0.05 -0.05 -0.04 -0.14 -0.07 0.17 0.06 0.08 -0.03 -0.02 0.00 -0.09 -0.03 -0.17 -0.05 0.04 0.09 -0.11 0.02 -0.09 -0.10 0.06 0.06 -0.08 -0.11 -0.12 -0.05 -0.18 -0.10 -0.04 -0.17 -0.06 -0.02 -0.13 -0.03 0.31 0.16 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