Gaussian 09 GINC-KIMIK2077 CBGUSER 000275911 EM64L-G09RevD.01 19-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 161.08950319999997 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12416.inp" -scrdir="/scratch/" chk=000275911.chk nprocshared=4 mem=3GB #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 000275911 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 12 6 11 12 11 5 11 21 6 7 13 8 14 9 15 16 10 17 18 10 19 20 22 23 24 1.3747 1.3895 1.4538 1.2146 1.4831 1.3868 1.018 1.5538 1.5406 1.1295 1.5352 1.1152 1.4988 1.1121 1.1098 1.4991 1.1122 1.1124 1.3366 1.0898 1.09 1.0953 1.0944 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 11 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 10 8 8 9 2 2 3 2 2 2 22 22 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 21 21 6 7 13 7 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 3 4 4 22 23 24 23 24 24 114.9249 120.1056 118.7237 120.2238 111.1113 109.5873 108.215 111.4985 107.3093 109.0174 109.4269 108.5648 105.4877 110.5264 111.071 111.5959 111.2879 111.0548 109.4822 108.7869 110.5579 105.5195 113.4663 109.2691 109.847 109.077 109.6093 105.2419 123.6824 114.6775 121.6319 123.8695 114.5822 121.5469 123.8619 108.3151 127.814 110.1158 109.1714 102.1682 110.8352 112.0963 112.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 11 11 11 21 21 21 5 5 21 21 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 19 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 4 22 23 24 6 7 13 6 7 13 2 3 2 3 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 20 -3.1883 175.8005 53.1819 -68.7134 172.4426 -98.7214 137.6121 18.8475 70.1718 -53.4947 -172.2593 174.3918 -6.6711 5.6663 -175.3965 -61.4686 179.0242 54.5923 61.1 -58.4073 177.1608 -179.5867 60.9061 -63.5259 170.1054 48.7493 -67.3742 46.6666 -74.6895 169.187 -71.6275 167.0164 50.8929 -80.0172 158.0304 43.0526 40.0089 -81.9435 163.0786 164.1401 42.1877 -72.7901 -18.6609 162.3701 104.01 -74.959 -140.559 40.472 -12.3403 168.0759 109.719 -69.8649 -135.5406 44.8755 1.1135 -179.3306 -179.9868 -0.4309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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= 4656 NPrTT= 23724 LenC2= 4338 LenP2D= 15048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00278 0.00553 0.00936 0.01020 0.01238 0.01304 0.01749 0.01828 0.01859 0.02847 0.03085 0.03802 0.04142 0.05220 0.05490 0.05612 0.05904 0.06509 0.07031 0.08690 0.09214 0.09517 0.09926 0.10126 0.10626 0.10733 0.13471 0.15419 0.15693 0.15972 0.16023 0.16045 0.16156 0.16545 0.18727 0.19892 0.21949 0.22408 0.24392 0.25114 0.26253 0.27503 0.27889 0.28789 0.30920 0.31188 0.31951 0.32282 0.32357 0.32404 0.32451 0.32645 0.33351 0.34187 0.34250 0.34418 0.34812 0.34965 0.35249 0.40239 0.44732 0.45256 0.49787 0.55572 0.83618 RFO step: Lambda=-1.91774031D-08. 1 2 3 0.00201424 0.00000261 0.00000000 0.00000244 0.00000177 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.81259 2.66301 2.79052 2.38066 2.77298 2.59868 1.93068 2.90247 2.93055 2.09063 2.89375 2.08864 2.86713 2.09641 2.08952 2.86779 2.09811 2.09305 2.56588 2.07451 2.07443 2.08497 2.08490 2.07762 1.99984 2.13286 2.07226 2.07723 1.92291 1.95673 1.86304 1.93482 1.88109 1.90220 1.85785 1.89766 1.82692 1.98121 1.93627 1.95425 1.95245 1.90413 1.89821 1.91369 1.93250 1.86035 1.98092 1.89488 1.88803 1.91881 1.92982 1.84606 2.14693 2.04652 2.08961 2.15306 2.03627 2.09385 2.16824 1.90904 2.20590 1.93010 1.92964 1.82744 1.90300 1.93639 1.93675 0.00365 -3.13431 1.05764 -1.05178 -3.13876 -2.28855 1.83101 -0.25072 0.89744 -1.26619 2.93527 -3.10849 0.03684 -0.01142 3.13391 -1.07648 3.11976 0.90125 1.09978 -0.98717 3.07751 -3.10302 1.09321 -1.12530 2.97451 0.85412 -1.16862 0.81755 -1.30285 2.95760 -1.25008 2.91270 0.88997 -1.42985 2.71406 0.71854 0.63426 -1.50501 2.78265 2.84334 0.70407 -1.29146 -0.34757 2.81066 1.76730 -1.35765 -2.46797 0.69026 -0.13817 2.99867 1.98782 -1.15852 -2.26343 0.87342 -0.00131 -3.13801 3.12325 -0.01345 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00015 -0.00017 0.00014 -0.00014 0.00001 0.00000 -0.00007 0.00007 0.00010 0.00002 0.00001 -0.00009 -0.00001 0.00000 0.00006 0.00007 0.00003 -0.00008 -0.00002 -0.00006 -0.00006 -0.00003 0.00007 0.00000 0.00002 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00005 -0.00002 0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00005 0.00003 0.00005 0.00006 -0.00046 -0.00044 -0.00044 0.00319 0.00320 0.00319 0.00207 0.00208 0.00206 -0.00039 -0.00038 0.00074 0.00075 -0.00007 -0.00011 -0.00002 -0.00016 -0.00020 -0.00011 -0.00011 -0.00015 -0.00006 -0.00020 -0.00018 -0.00016 -0.00027 -0.00026 -0.00024 -0.00023 -0.00021 -0.00019 0.00051 0.00057 0.00054 0.00059 0.00064 0.00062 0.00048 0.00054 0.00052 0.00035 0.00049 0.00042 0.00056 0.00029 0.00043 -0.00055 -0.00061 -0.00063 -0.00069 -0.00062 -0.00068 0.00006 0.00013 -0.00008 -0.00002 0.00008 -0.00001 0.00005 -0.00002 -0.00004 0.00008 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00004 -0.00001 0.00006 0.00004 0.00004 -0.00001 0.00006 -0.00011 -0.00002 -0.00009 -0.00006 0.00009 -0.00004 0.00008 0.00002 0.00005 -0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00007 0.00006 0.00002 0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00019 0.00011 0.00069 0.00069 0.00066 0.00034 0.00020 0.00022 0.00017 0.00004 0.00005 -0.00011 -0.00020 0.00005 -0.00003 -0.00031 -0.00016 -0.00022 -0.00019 -0.00004 -0.00010 -0.00026 -0.00011 -0.00016 -0.00019 -0.00020 -0.00018 -0.00032 -0.00032 -0.00030 -0.00020 -0.00020 -0.00018 0.00052 0.00056 0.00056 0.00035 0.00039 0.00039 0.00044 0.00048 0.00048 0.00037 0.00033 0.00038 0.00034 0.00039 0.00034 -0.00035 -0.00039 -0.00044 -0.00048 -0.00041 -0.00046 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00007 0.00006 -0.00002 -0.00004 0.00007 0.00000 0.00003 -0.00005 -0.00001 -0.00007 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00000 0.00015 -0.00010 0.00018 -0.00010 0.00000 0.00005 -0.00018 0.00005 0.00001 -0.00003 0.00010 -0.00013 0.00006 0.00002 0.00011 0.00006 -0.00002 -0.00009 -0.00001 -0.00005 -0.00009 -0.00010 0.00013 0.00003 0.00003 0.00000 0.00008 -0.00012 0.00003 -0.00006 0.00005 0.00001 0.00002 0.00003 -0.00005 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00004 0.00024 0.00017 0.00022 0.00025 0.00021 0.00353 0.00340 0.00340 0.00224 0.00212 0.00212 -0.00051 -0.00058 0.00079 0.00072 -0.00038 -0.00027 -0.00023 -0.00035 -0.00024 -0.00020 -0.00037 -0.00026 -0.00022 -0.00039 -0.00039 -0.00034 -0.00059 -0.00058 -0.00054 -0.00042 -0.00042 -0.00037 0.00103 0.00113 0.00110 0.00094 0.00103 0.00101 0.00092 0.00102 0.00100 0.00072 0.00082 0.00080 0.00090 0.00067 0.00077 -0.00090 -0.00100 -0.00107 -0.00117 -0.00103 -0.00113 0.00004 0.00014 -0.00007 0.00003 2.81256 2.66294 2.79058 2.38064 2.77294 2.59875 1.93069 2.90250 2.93049 2.09062 2.89369 2.08865 2.86710 2.09644 2.08954 2.86782 2.09813 2.09302 2.56588 2.07451 2.07442 2.08496 2.08490 2.07761 1.99991 2.13286 2.07240 2.07713 1.92309 1.95663 1.86303 1.93487 1.88090 1.90225 1.85786 1.89762 1.82702 1.98107 1.93633 1.95427 1.95255 1.90419 1.89819 1.91360 1.93250 1.86029 1.98083 1.89479 1.88816 1.91884 1.92986 1.84606 2.14701 2.04641 2.08965 2.15300 2.03632 2.09386 2.16826 1.90907 2.20585 1.93005 1.92961 1.82745 1.90302 1.93640 1.93679 0.00389 -3.13413 1.05787 -1.05153 -3.13854 -2.28502 1.83441 -0.24732 0.89968 -1.26407 2.93738 -3.10900 0.03626 -0.01063 3.13463 -1.07686 3.11949 0.90102 1.09943 -0.98740 3.07730 -3.10339 1.09296 -1.12552 2.97412 0.85373 -1.16896 0.81697 -1.30343 2.95707 -1.25051 2.91228 0.88959 -1.42882 2.71519 0.71964 0.63520 -1.50398 2.78366 2.84426 0.70508 -1.29047 -0.34686 2.81147 1.76810 -1.35675 -2.46730 0.69103 -0.13908 2.99767 1.98675 -1.15969 -2.26446 0.87229 -0.00128 -3.13787 3.12318 -0.01341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.008026 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.192747e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 12 12 6 11 12 11 5 11 21 6 7 13 8 14 9 15 16 10 17 18 10 19 20 22 23 24 1.4884 1.4092 1.4767 1.2598 1.4674 1.3752 1.0217 1.5359 1.5508 1.1063 1.5313 1.1053 1.5172 1.1094 1.1057 1.5176 1.1103 1.1076 1.3578 1.0978 1.0977 1.1033 1.1033 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 11 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 10 8 8 9 2 2 3 2 2 2 22 22 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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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 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 12 12 11 11 11 11 11 11 21 21 21 5 5 21 21 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 22 23 24 6 7 13 6 7 13 2 3 2 3 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 0.2089 -179.5826 60.5985 -60.2626 -179.8376 -131.1243 104.9092 -14.3653 51.4194 -72.5472 168.1784 -178.1036 2.1106 -0.6542 179.56 -61.6775 178.7491 51.6378 63.0129 -56.5605 176.3282 -177.7901 62.6366 -64.4747 170.4271 48.9372 -66.957 46.8423 -74.6476 169.4582 -71.6245 166.8856 50.9914 -81.9245 155.5044 41.1691 36.3404 -86.2308 159.4339 162.9111 40.34 -73.9953 -19.9145 161.0387 101.2591 -77.7877 -141.4042 39.549 -7.9167 171.8114 113.8938 -66.3782 -129.6848 50.0433 -0.0753 -179.7948 178.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.08950319999997 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719256 0.000000 4.663855 2.299273 0.000000 2.891301 2.250521 2.337535 0.000000 2.392672 3.653241 2.896447 1.483123 0.000000 1.374664 4.444101 3.752035 2.504803 1.553809 0.000000 2.927989 4.646754 4.160317 2.470876 1.540634 2.557822 0.000000 2.364390 5.880558 4.825501 3.854437 2.538503 1.535201 3.003440 0.000000 3.308054 6.024534 5.224977 3.796623 2.509335 2.883455 1.498836 2.503470 0.000000 3.093833 6.486353 5.476844 4.278092 2.847693 2.537135 2.501057 1.499103 1.336650 0.000000 4.001909 1.389454 1.214637 1.386806 2.487218 3.400974 3.658243 4.713912 4.922225 5.307808 0.000000 6.048526 1.453783 2.697524 3.588453 4.874050 5.646025 5.935777 7.023814 7.280900 7.700736 2.397211 0.000000 3.338877 3.916641 2.468297 2.126655 1.129488 2.175868 2.187089 2.760105 2.857800 3.074699 2.562054 4.895184 0.000000 1.987953 4.210162 3.435802 2.742904 2.214453 1.115151 3.530475 2.204682 3.945655 3.489119 3.230802 5.244134 2.548117 0.000000 2.782169 4.711328 4.750745 2.656696 2.200332 2.944995 1.112121 3.574196 2.134704 3.108657 3.995100 6.101111 3.115328 3.922503 0.000000 3.977778 4.678615 4.147593 2.778602 2.178473 3.508231 1.109817 3.940707 2.155562 3.319369 3.733385 5.851313 2.453272 4.365570 1.768896 0.000000 3.288290 6.118619 4.682589 4.269329 2.963018 2.172696 3.645623 1.112152 3.150048 2.138697 4.852148 7.096458 2.752095 2.431571 4.410414 4.403352 0.000000 2.515015 6.608100 5.715939 4.663001 3.487980 2.180355 3.899112 1.112423 3.292501 2.145723 5.544223 7.765522 3.824972 2.631683 4.261907 4.911875 1.767729 0.000000 4.280065 6.823547 6.071632 4.646644 3.473769 3.967831 2.190478 3.499724 1.089821 2.121866 5.768497 8.071059 3.747480 5.034829 2.625533 2.446862 4.082228 4.191783 0.000000 3.975307 7.568161 6.468389 5.366959 3.927597 3.502953 3.497589 2.189749 2.121170 1.090025 6.370458 8.763412 4.051157 4.365946 4.047091 4.218319 2.595010 2.453209 2.478525 0.000000 2.793990 2.379233 3.219870 1.017995 2.164985 2.903666 2.748889 4.308871 4.112569 4.667505 2.093048 3.830321 3.042000 3.215309 2.499211 3.129605 4.911491 4.972262 4.894869 5.745598 0.000000 6.131686 2.099638 2.571816 3.930527 5.037735 5.605896 6.290127 6.919231 7.516538 7.760132 2.632395 1.095314 4.929792 5.015108 6.567423 6.306546 6.858634 7.611963 8.384619 8.785736 4.318559 0.000000 6.647826 2.087137 2.805699 3.938997 5.133238 6.128129 6.054277 7.410739 7.405108 7.937027 2.732117 1.094392 5.004062 5.835976 6.306124 5.771692 7.425465 8.255101 8.101145 8.985632 4.285323 1.802808 0.000000 6.531810 1.996190 3.740537 4.244981 5.637956 6.329055 6.622989 7.780126 8.017139 8.467020 3.250138 1.095420 5.807957 5.927381 6.628524 6.570314 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0.99082 1.01869 1.03041 1.05637 1.06276 1.08094 1.10439 1.12433 1.13147 1.13884 1.15695 1.18721 1.21933 1.33017 1.34475 1.40553 1.54480 1.64840 1.70218 1.98835 22.36024 22.40232 22.51548 22.51664 22.58608 22.62225 22.64805 22.72640 31.50409 41.51970 41.53706 53.01085 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 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 -24.25244 -18.79186 -18.74472 -14.02254 -10.03891 -9.97778 -9.95098 -9.94189 -9.90786 -9.90742 -9.90203 -9.90103 -1.10459 -1.02124 -0.93896 -0.85231 -0.76400 -0.69215 -0.68247 -0.64413 -0.57601 -0.56192 -0.53736 -0.49728 -0.47223 -0.46866 -0.44177 -0.43388 -0.42149 -0.41018 -0.39614 -0.38789 -0.38002 -0.37279 -0.36478 -0.35906 -0.33722 -0.32701 -0.31245 -0.30488 -0.28545 -0.27387 -0.24808 -0.23287 -0.21973 -0.21456 -0.01658 0.00512 0.05026 0.06963 0.08008 0.09819 0.10072 0.11399 0.11622 0.12478 0.13036 0.14392 0.15591 0.16105 0.17753 0.18164 0.18428 0.18933 0.19480 0.20044 0.20792 0.22027 0.22710 0.24686 0.26018 0.27849 0.28154 0.29686 0.30730 0.31005 0.31680 0.33057 0.33511 0.36056 0.36259 0.37425 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.86141 1.01787 0.91716 1.41060 1.29469 1.24353 0.48961 0.43020 0.39363 1.13233 0.85938 0.94715 0.87201 0.97461 1.26239 1.20738 0.15517 0.46307 0.41942 1.13243 0.85928 0.97022 0.82889 1.28055 1.07994 1.06071 0.42896 0.36863 0.24416 1.15911 0.83121 0.81815 0.71807 0.94288 1.16149 1.01869 0.11500 0.41946 0.20590 1.17436 0.81413 0.72871 0.58728 0.78368 0.89456 0.90905 0.01938 0.08477 0.14056 1.17447 0.81400 0.75728 0.53884 0.92956 0.82509 0.76831 0.07660 0.08727 0.04079 1.17424 0.81420 0.72509 0.64120 0.88082 0.91397 0.89304 0.08005 0.20169 0.14836 1.17423 0.81420 0.72592 0.65139 0.87388 0.91092 0.91142 0.08629 0.15752 0.17491 1.17440 0.81417 0.75169 0.48714 0.88324 0.86313 0.86064 0.04703 0.16798 0.13887 1.17440 0.81418 0.75142 0.49135 0.92018 0.83415 0.85326 0.12625 0.11931 0.10761 1.17445 0.81435 0.80043 0.12264 0.84505 0.80319 0.85549 0.07170 0.14664 0.11286 1.17434 0.81432 0.75350 0.66147 0.72809 0.97939 0.93807 0.08446 0.20138 0.16544 0.50005 0.22928 0.51501 0.27456 0.50717 0.26906 0.50953 0.25645 0.50676 0.27017 0.50610 0.26023 0.51921 0.26447 0.51882 0.26718 0.48895 0.18610 0.51317 0.24584 0.51550 0.24981 0.51552 0.25504 0.3685 -0.3157 -0.4384 0.6540 -60.6381 -72.9115 -71.2334 -4.1532 4.8161 5.5853 7.6229 -4.6505 -2.9724 -4.1532 4.8161 5.5853 -39.8013 -3.8563 -12.1427 -0.5126 3.7444 7.8388 12.8235 5.4860 -1.9747 2.5742 -2238.5229 -394.6405 -323.7563 28.7791 47.1026 58.1711 -13.3970 40.4494 -27.6898 -498.3296 -513.3038 -116.6769 20.6071 7.7643 6.7805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.08950319999997 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862361 0.000000 5.022641 2.360136 0.000000 2.852634 2.272231 2.352380 0.000000 2.422550 3.673946 2.913763 1.467398 0.000000 1.488358 4.620905 4.128267 2.463109 1.535922 0.000000 2.925339 4.536770 3.841666 2.504271 1.550778 2.541657 0.000000 2.454310 6.047061 5.171688 3.843713 2.565299 1.531308 3.018903 0.000000 3.370654 5.978462 5.008655 3.837366 2.541561 2.892743 1.517221 2.532375 0.000000 3.194837 6.549865 5.518289 4.304378 2.884590 2.549725 2.527887 1.517571 1.357806 0.000000 4.196367 1.409206 1.259789 1.375162 2.489006 3.618266 3.468307 4.911446 4.817415 5.349777 0.000000 6.301586 1.476680 2.748738 3.622085 4.907906 5.924989 5.753381 7.290065 7.175080 7.775666 2.428538 0.000000 3.379409 3.908432 2.451348 2.076677 1.106315 2.149571 2.178369 2.809859 2.877157 3.110747 2.536391 4.901768 0.000000 2.066472 4.491547 4.093233 2.671495 2.189535 1.105262 3.509546 2.198393 3.950067 3.495225 3.600952 5.706515 2.526920 0.000000 2.695464 4.569903 4.436392 2.675183 2.182073 2.901178 1.109373 3.550031 2.159742 3.125554 3.783339 5.887146 3.082084 3.865192 0.000000 3.959256 4.440141 3.537371 2.806332 2.174959 3.482695 1.105725 3.964463 2.170695 3.349581 3.375788 5.468875 2.438857 4.335999 1.775899 0.000000 3.372989 6.338367 5.154764 4.279298 3.022370 2.158801 3.705609 1.110273 3.212340 2.164473 5.122114 7.444221 2.862843 2.407554 4.422867 4.485854 0.000000 2.530919 6.767672 6.132028 4.596060 3.473376 2.151698 3.869754 1.107593 3.302110 2.170477 5.752157 8.068687 3.853310 2.609363 4.173604 4.895473 1.768600 0.000000 4.348222 6.745411 5.728766 4.724335 3.525287 3.987535 2.243371 3.524357 1.097785 2.127671 5.612135 7.882020 3.779810 5.047761 2.709046 2.505934 4.139016 4.200567 0.000000 4.106018 7.640684 6.513302 5.400275 3.970969 3.539820 3.522884 2.236855 2.130211 1.097743 6.419997 8.846546 4.094568 4.399508 4.071435 4.243618 2.634019 2.547239 2.450537 0.000000 2.566598 2.378676 3.239345 1.021674 2.153701 2.731571 2.925383 4.196795 4.252480 4.704702 2.073133 3.851369 2.994793 2.923549 2.698073 3.362649 4.796611 4.755437 5.122183 5.792355 0.000000 6.585016 2.131582 2.735258 3.976158 5.134010 6.029470 6.180235 7.337467 7.503772 7.956374 2.723259 1.103317 4.950253 5.646860 6.455116 5.952285 7.335799 8.117232 8.274778 9.000532 4.335861 0.000000 6.787958 2.131233 2.727889 3.978452 5.120927 6.336776 5.748924 7.602454 7.158244 7.895372 2.720369 1.103284 5.018412 6.263133 5.943573 5.259768 7.749080 8.469777 7.742421 8.938149 4.337149 1.796806 0.000000 6.815531 2.052690 3.816966 4.324858 5.713776 6.634958 6.513011 8.070779 7.978183 8.592484 3.314129 1.099430 5.841609 6.387825 6.492511 6.273305 8.297009 8.771560 8.682482 9.679742 4.319762 1.814767 1.814964 0.000000 2.0696350 0.4544666 0.4225343 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= 142 142 142 142 142 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 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= 4656 NPrTT= 23724 LenC2= 4320 LenP2D= 14988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -616.099073136269 -616.072972516947 0.026100619322 -616.262357316290 -0.189384799343 -616.246863915314 0.015493400976 -616.318222568742 -0.071358653428 -616.338493650412 -0.020271081670 -616.338840165917 -0.000346515506 -616.338902008270 -0.000061842352 -616.338903931469 -0.000001923199 -616.338873754856 0.000030176613 -616.338873667442 0.000000087414 -616.338873991085 -0.000000323643 -616.338874048158 -0.000000057073 -616.338874058925 -0.000000010767 -616.338874059760 -0.000000000835 -616.338874059799 -0.000000000038 -616.338874059794 0.000000000005 -616.338874060 17 6.139597621734e+02 -2.907890405357e+03 9.459013775063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44963042e-01 -1.24218443e-01 -1.72491534e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007712958 0.037994862 -0.053113391 0.002181616 0.006884396 -0.013254030 0.000151707 -0.027582818 0.058076578 0.007839425 -0.006731820 0.017245646 -0.010926624 -0.002018530 0.003277550 -0.007765061 -0.032308573 0.046244318 -0.005139963 -0.000691132 -0.002530892 -0.001067256 0.005942541 0.012612028 -0.002819425 -0.013154426 -0.014869425 0.011026521 0.006275296 0.011428528 0.013543439 0.023688522 -0.057436382 -0.002611144 0.004710783 -0.004868824 -0.000631929 0.009953294 -0.011438493 0.001080733 -0.007508504 0.000562171 -0.001538645 0.001478779 0.001383085 -0.000108059 0.002423742 0.001462690 -0.000702906 0.001072849 -0.000706859 -0.003941904 -0.000515407 -0.000757424 0.006569617 -0.002784900 -0.000878521 0.005362881 -0.003695289 -0.001147548 -0.002483737 0.001192480 -0.001087133 -0.003115548 0.000427054 0.005092286 -0.005365254 -0.004693921 0.002439381 -0.007251443 -0.000359279 0.002264661 0.058076578 0.015838272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.352028869107 -616.352134617580 -0.000105748473 -616.352134886568 -0.000000268987 -616.352189844609 -0.000054958041 -616.352188967691 0.000000876918 -616.352190123983 -0.000001156291 -616.352190119180 0.000000004803 -616.352190142607 -0.000000023427 -616.352190142986 -0.000000000379 -616.352190143057 -0.000000000071 -616.352190143076 -0.000000000020 -616.352190143 11 6.134395876536e+02 -2.890938823266e+03 9.377933715229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -24.244807 -18.797552 -18.742439 -14.028625 -10.041674 -9.984286 -9.954342 -9.945884 -9.916686 -9.907952 -9.907083 -9.906944 -1.060705 -1.003110 -0.921858 -0.858164 -0.764544 -0.692630 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1.310778 1.339671 1.410945 1.552946 1.652113 1.693104 1.916066 22.349512 22.398622 22.505394 22.509402 22.587972 22.620853 22.636954 22.708929 31.498811 41.511846 41.535343 52.979737 37.169264 29.116705 29.117895 22.045105 15.959385 15.959757 15.958380 15.958786 15.956247 15.956365 15.957765 15.956548 3.649575 2.418465 2.763316 2.025550 1.546332 1.551582 1.627447 1.694354 1.498607 1.686078 1.557196 1.531755 1.698520 1.364610 1.511121 1.329828 1.456646 1.494813 1.518226 1.631349 1.473032 1.838548 1.348649 1.402615 1.702575 1.577229 1.945114 2.139520 2.430402 2.302898 2.297762 2.421838 1.524613 1.647429 1.372769 2.400370 2.420679 2.098365 1.319470 1.437253 1.386378 1.275562 1.257853 1.214180 1.377557 1.363808 1.661342 1.382968 1.719690 1.164740 1.322568 1.525617 1.507445 1.492840 1.462714 1.588143 1.161955 1.516733 1.522707 1.348550 1.511363 1.566841 2.046628 1.645048 2.012016 1.882935 1.550118 1.623658 1.471493 1.981069 1.970613 1.657357 1.836230 2.176618 1.597813 2.316106 2.179420 2.241417 1.864857 3.441633 2.432202 1.988516 2.463403 2.161501 2.233245 2.261958 2.505595 2.461324 2.475700 2.404115 2.677159 2.725458 2.879420 2.990346 2.944670 3.007779 2.990540 3.028246 2.816544 3.159274 3.052980 2.932327 2.972742 2.686494 2.692232 2.708027 2.656678 2.818604 3.160434 2.832251 2.741831 2.794077 2.941367 2.896939 2.901603 3.205754 3.410686 5.075871 5.319608 6.223290 57.401688 57.402697 57.404293 57.392007 57.413278 57.388523 57.388328 57.382810 80.073584 105.847259 105.845868 135.441280 6.134395876536D+02 PT1498.900S 2018-03-19T21:32:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O N C C C C C C C C H H H H H H H H H H H H -0.189613 -0.292911 -0.253772 -0.389967 -0.136486 -0.012223 -0.472657 -0.480691 -0.188301 -0.192118 0.253186 -0.500475 0.270664 0.210425 0.223773 0.234017 0.223067 0.233672 0.216324 0.214004 0.324954 0.240989 0.234696 0.229440 0.00000 -9.98429 -9.95434 -9.94588 -9.91669 -9.90795 -9.90708 -9.90694 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22.34951 22.39862 22.50539 22.50940 22.58797 22.62085 22.63695 22.70893 31.49881 41.51185 41.53534 52.97974 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 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 -24.24481 -18.79755 -18.74244 -14.02862 -10.04167 -9.98429 -9.95434 -9.94588 -9.91669 -9.90795 -9.90708 -9.90694 -1.06070 -1.00311 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13100 0.86138 1.01951 0.93479 1.40397 1.31509 1.18923 0.50589 0.47132 0.41187 1.13238 0.85935 0.94933 0.88434 0.96080 1.22880 1.23142 0.16560 0.44392 0.44631 1.13252 0.85921 0.97281 0.85189 1.28181 1.05158 1.05114 0.44623 0.32016 0.32423 1.15908 0.83123 0.81834 0.70771 0.94456 1.09111 1.09837 0.09019 0.31411 0.32248 1.17432 0.81413 0.73125 0.57342 0.78984 0.89068 0.92575 0.01269 0.05991 0.16883 1.17459 0.81393 0.75812 0.57826 0.92488 0.84262 0.71459 0.07154 0.10635 0.04413 1.17426 0.81421 0.72642 0.64259 0.87767 0.90788 0.89361 0.09153 0.16804 0.14572 1.17424 0.81422 0.72620 0.65396 0.87282 0.90593 0.91429 0.09003 0.13649 0.17274 1.17445 0.81419 0.75286 0.50715 0.87393 0.87376 0.83356 0.04022 0.15917 0.15780 1.17444 0.81422 0.75104 0.50795 0.91510 0.83927 0.83137 0.12683 0.09843 0.13331 1.17452 0.81437 0.80088 0.14151 0.83689 0.81651 0.81632 0.06737 0.12830 0.13125 1.17437 0.81434 0.75122 0.66775 0.71356 0.95869 0.95555 0.08418 0.18869 0.18744 0.50739 0.21453 0.51635 0.26044 0.50651 0.26412 0.51096 0.25658 0.50700 0.27220 0.50620 0.25182 0.51498 0.27277 0.51491 0.27522 0.48553 0.18038 0.51076 0.25031 0.51069 0.24986 0.51350 0.25652 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 C C C C C C C C H H H H H H H H H H H H -0.244052 -0.302240 -0.291578 -0.377165 -0.140824 -0.029014 -0.441927 -0.460913 -0.187087 -0.191972 0.272095 -0.495797 0.278077 0.223219 0.229375 0.232453 0.220799 0.241983 0.212250 0.209871 0.334090 0.238928 0.239451 0.229977 0.00000 1.96894990e-01 7.34763024e-02 7.04628561e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5005 0.1868 0.1791 0.5634 -59.4167 -74.3034 -71.1053 -4.6109 6.2044 6.8222 8.8584 -6.0283 -2.8301 -4.6109 6.2044 6.8222 -44.8752 -1.0644 -3.8012 4.8851 1.3776 7.5299 8.0117 5.8381 -4.2280 1.7762 -2241.4209 -452.3316 -272.5209 3.3116 42.0901 15.2306 8.5539 12.1719 -9.2140 -531.6681 -512.6663 -120.1803 30.8819 9.1103 -1.5881 0 -616.3521901 7.561E-9 1.512E-5 6.5860347,-4.4819044,-2.1041303,-3.4281128,4.6128502,5.0721534 C01 [X(C8H12F1N1O2)] 0.196895 0.0734763 0.0704629 @ 0.000001449 0.000012274 -0.000034572 0.000024883 -0.000006168 0.000016913 0.000021851 0.000028137 -0.000024720 0.000042811 0.000015940 -0.000022332 -0.000016685 -0.000011017 -0.000006408 -0.000008478 -0.000020038 0.000047128 0.000006791 -0.000007147 0.000015158 -0.000011426 0.000022022 -0.000012575 -0.000003910 0.000003355 0.000005875 0.000008992 -0.000016645 -0.000000026 -0.000044745 -0.000026303 0.000019818 -0.000026208 -0.000003269 -0.000007169 0.000021869 0.000000266 0.000001577 0.000003758 0.000005940 0.000004124 -0.000000829 -0.000003014 -0.000004206 -0.000002931 -0.000004169 0.000007853 -0.000009047 0.000002532 0.000000178 -0.000000503 -0.000002076 0.000005987 -0.000006255 0.000000920 -0.000003305 0.000001167 0.000008673 -0.000004385 -0.000007123 -0.000000691 -0.000009156 0.000001462 0.000007077 -0.000002731 0.000004459 -0.000001572 0.000004874 -0.000001351 -0.000005028 0.000002100 161.08950319999997 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000275911 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.08950319999997 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13085.inp" -scrdir="/scratch/" chk=000275911-Freq.chk nprocshared=4 mem=3GB #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 000275911 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000047 0.000016 0.008679 0.003455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.266861e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.3536501174 144 336 144 46 46 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 0 161.08950319999997 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862361 0.000000 5.022641 2.360136 0.000000 2.852634 2.272231 2.352379 0.000000 2.422549 3.673946 2.913763 1.467398 0.000000 1.488358 4.620906 4.128267 2.463109 1.535922 0.000000 2.925340 4.536770 3.841666 2.504271 1.550778 2.541657 0.000000 2.454311 6.047061 5.171689 3.843714 2.565300 1.531309 3.018904 0.000000 3.370654 5.978463 5.008655 3.837366 2.541562 2.892743 1.517221 2.532376 0.000000 3.194837 6.549866 5.518290 4.304378 2.884590 2.549725 2.527888 1.517571 1.357806 0.000000 4.196366 1.409206 1.259789 1.375161 2.489006 3.618266 3.468307 4.911447 4.817415 5.349778 0.000000 6.301586 1.476680 2.748738 3.622085 4.907907 5.924989 5.753381 7.290065 7.175080 7.775667 2.428539 0.000000 3.379409 3.908433 2.451348 2.076678 1.106316 2.149571 2.178369 2.809860 2.877157 3.110748 2.536391 4.901769 0.000000 2.066472 4.491547 4.093233 2.671496 2.189535 1.105263 3.509547 2.198393 3.950067 3.495226 3.600951 5.706515 2.526920 0.000000 2.695464 4.569903 4.436392 2.675182 2.182072 2.901177 1.109373 3.550031 2.159742 3.125554 3.783339 5.887146 3.082085 3.865192 0.000000 3.959255 4.440141 3.537371 2.806331 2.174959 3.482695 1.105724 3.964463 2.170695 3.349581 3.375788 5.468875 2.438857 4.335999 1.775899 0.000000 3.372989 6.338367 5.154765 4.279299 3.022370 2.158801 3.705609 1.110272 3.212341 2.164473 5.122113 7.444221 2.862843 2.407555 4.422867 4.485854 0.000000 2.530919 6.767672 6.132029 4.596061 3.473376 2.151698 3.869755 1.107593 3.302111 2.170477 5.752157 8.068687 3.853311 2.609363 4.173604 4.895473 1.768600 0.000000 4.348222 6.745411 5.728766 4.724335 3.525287 3.987535 2.243371 3.524358 1.097785 2.127671 5.612134 7.882020 3.779810 5.047762 2.709047 2.505934 4.139016 4.200568 0.000000 4.106018 7.640685 6.513302 5.400275 3.970969 3.539820 3.522884 2.236855 2.130211 1.097743 6.419997 8.846547 4.094568 4.399508 4.071435 4.243618 2.634020 2.547239 2.450538 0.000000 2.566597 2.378676 3.239345 1.021674 2.153701 2.731571 2.925383 4.196795 4.252480 4.704702 2.073133 3.851370 2.994794 2.923549 2.698073 3.362649 4.796612 4.755437 5.122183 5.792355 0.000000 6.585015 2.131582 2.735257 3.976157 5.134010 6.029470 6.180235 7.337467 7.503772 7.956374 2.723259 1.103317 4.950253 5.646860 6.455116 5.952285 7.335799 8.117232 8.274778 9.000532 4.335861 0.000000 6.787957 2.131232 2.727888 3.978451 5.120927 6.336776 5.748923 7.602454 7.158244 7.895372 2.720369 1.103284 5.018411 6.263132 5.943573 5.259768 7.749080 8.469777 7.742421 8.938149 4.337149 1.796807 0.000000 6.815530 2.052689 3.816965 4.324857 5.713776 6.634958 6.513011 8.070779 7.978183 8.592484 3.314128 1.099429 5.841608 6.387825 6.492510 6.273305 8.297009 8.771560 8.682482 9.679742 4.319762 1.814767 1.814963 0.000000 C8H12FNO2 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 0 161.08950319999997 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:2.3,3.3,8.3,11.1/rA:24FOO1NCCCCC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0696350 0.4544666 0.4225342 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= 4656 NPrTT= 23724 LenC2= 4320 LenP2D= 14988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -616.114122256398 -616.037671319237 0.076450937161 -616.260282774835 -0.222611455598 -616.256387763179 0.003895011656 -616.313735202922 -0.057347439743 -616.351622984431 -0.037887781509 -616.352051859674 -0.000428875243 -616.352133221498 -0.000081361824 -616.352148344266 -0.000015122768 -616.352189426030 -0.000041081764 -616.352188102542 0.000001323488 -616.352189751394 -0.000001648852 -616.352189739796 0.000000011598 -616.352189768687 -0.000000028891 -616.352189770133 -0.000000001447 -616.352189770200 -0.000000000067 -616.352189770204 -0.000000000004 -616.352189770 17 6.134395848971e+02 -2.890938764357e+03 9.377933395719e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033415. 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= 10440 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= 6.01D-15 1.33D-09 XBig12= 1.20D+02 4.19D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 3.37D+01 2.58D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.58D-01 5.34D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.30D-04 1.37D-03. 44 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 1.46D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 4.91D-13 6.70D-08. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 2.31D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.410 1.044 83.118 5.874 3.568 80.920 171.562 12.949 147.637 13.488 -4.909 152.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.800S 2018-03-19T21:36:51.000+01:00 -24.24480 -18.79755 -18.74244 -14.02863 -10.04167 -9.98429 -9.95434 -9.94588 -9.91669 -9.90795 -9.90708 -9.90694 -1.06070 -1.00311 -0.92186 -0.85816 -0.76454 -0.69263 -0.68685 -0.64267 -0.58139 -0.56139 -0.54191 -0.49723 -0.46686 -0.46601 -0.44023 -0.42356 -0.41295 -0.40586 -0.39099 -0.38548 -0.37953 -0.37140 -0.36466 -0.35533 -0.33116 -0.32496 -0.31288 -0.30518 -0.28756 -0.28160 -0.24589 -0.22629 -0.22210 -0.21765 -0.02277 -0.00426 0.02271 0.04678 0.08142 0.09307 0.09789 0.11017 0.11325 0.11942 0.12710 0.14428 0.15102 0.15482 0.17260 0.17762 0.17823 0.18808 0.19130 0.19729 0.20383 0.21167 0.23011 0.24391 0.25061 0.27443 0.28276 0.29160 0.30081 0.30808 0.31717 0.32933 0.33187 0.34610 0.35938 0.36996 0.37927 0.38885 0.39997 0.40843 0.41453 0.43150 0.44005 0.46050 0.48764 0.52021 0.54712 0.57481 0.59043 0.60528 0.62140 0.63493 0.67403 0.71740 0.75768 0.77761 0.78573 0.81123 0.81971 0.84759 0.87189 0.88274 0.88799 0.92673 0.94177 0.97679 0.98485 1.02792 1.03647 1.04320 1.05343 1.06552 1.09107 1.11048 1.12947 1.13870 1.16346 1.18490 1.21359 1.31078 1.33967 1.41094 1.55295 1.65211 1.69310 1.91607 22.34951 22.39862 22.50539 22.50940 22.58797 22.62085 22.63695 22.70893 31.49881 41.51185 41.53534 52.97974 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 C C C C C C C C H H H H H H H H H H H H -0.244064 -0.302239 -0.291571 -0.377160 -0.140803 -0.028992 -0.441953 -0.460888 -0.187086 -0.191989 0.272076 -0.495798 0.278071 0.223205 0.229381 0.232462 0.220797 0.241982 0.212249 0.209872 0.334089 0.238927 0.239452 0.229977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O N C C C C C C C C -0.244064 -0.302239 -0.291571 -0.043071 0.137268 0.194213 0.019891 0.001891 0.025163 0.017883 0.272076 0.212559 0.00000 1.95623373e-01 7.53356688e-02 7.20313219e-02 1.25409776e+02 1.04360165e+00 8.31180057e+01 5.87400117e+00 3.56766290e+00 8.09202426e+01 -0.0012 -0.0010 -0.0009 3.2643 11.6226 15.8687 33.5005 67.8728 73.2058 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 33.2691 67.8631 73.2022 87.5855 118.7210 149.4967 167.3323 225.3201 252.3747 319.3898 350.7311 377.1341 385.3855 533.8428 542.8706 597.1799 622.1174 655.0478 672.4437 699.7091 761.3863 810.9898 868.2045 891.0784 921.2675 940.7789 969.8114 975.0662 1009.2758 1033.3902 1066.3569 1109.3888 1120.6494 1138.6796 1149.3619 1168.3638 1193.0741 1205.5781 1221.1727 1278.3186 1298.0322 1300.8115 1337.0800 1347.7019 1362.2335 1381.5054 1425.7455 1441.9715 1452.9521 1455.9603 1468.8465 1490.5647 1662.1966 1681.3398 2968.3953 2977.7019 3000.4025 3022.3965 3027.7576 3042.8034 3048.1110 3099.9984 3107.9513 3138.8872 3141.9592 3559.4900 4.1773 5.0136 4.4322 1.2074 3.6727 2.8721 3.1953 5.7615 5.3231 4.3524 3.6471 3.0886 2.2925 4.2361 4.0356 5.0786 1.1816 2.0271 1.9523 11.9110 3.6350 2.7605 4.4631 3.0956 3.2973 2.2341 2.2278 1.2534 6.2071 2.7405 1.5353 1.7925 1.2542 4.7276 1.4399 1.2261 1.2790 1.2960 1.5382 1.3377 1.4278 1.3152 1.4471 1.7023 1.7045 1.5794 1.1621 1.0871 1.0497 1.0891 1.0770 1.8594 9.3829 6.6074 1.0642 1.0635 1.0298 1.0941 1.0859 1.0921 1.0916 1.1047 1.0844 1.0998 1.1042 1.0772 0.0027 0.0136 0.0140 0.0055 0.0305 0.0378 0.0527 0.1723 0.1998 0.2616 0.2643 0.2588 0.2006 0.7113 0.7007 1.0671 0.2694 0.5125 0.5201 3.4359 1.2415 1.0697 1.9821 1.4482 1.6489 1.1650 1.2346 0.7021 3.7253 1.7243 1.0286 1.2998 0.9280 3.6116 1.1208 0.9861 1.0727 1.1098 1.3515 1.2879 1.4173 1.3112 1.5242 1.8217 1.8636 1.7761 1.3918 1.3318 1.3056 1.3603 1.3691 2.4341 15.2739 11.0050 5.5250 5.5558 5.4622 5.8887 5.8649 5.9576 5.9758 6.2547 6.1717 6.3843 6.4224 8.0411 1.4642 5.3124 3.2994 2.0227 1.6431 5.8328 4.2683 6.9955 6.6890 23.1151 1.7645 0.5540 0.3254 1.9635 10.3059 2.2187 115.8054 33.7067 23.8683 22.3048 19.8328 34.4303 29.9958 2.6589 1.2025 16.2041 4.4588 2.5029 92.1037 32.2096 4.1089 1.6501 0.1397 37.8189 67.0362 30.9527 44.3198 67.2516 44.4271 59.8248 33.8121 10.0086 27.6076 12.6986 7.6355 2.5268 3.0310 12.5216 12.8660 12.8001 66.1004 334.5004 289.6708 7.9834 20.7903 22.2233 46.5275 18.3519 8.8135 27.3721 27.2779 31.7454 5.5624 50.8192 18.4930 46.5467 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.07 -0.01 -0.05 -0.05 0.00 0.17 0.16 -0.01 -0.16 -0.17 0.00 -0.10 -0.12 -0.08 -0.07 0.01 0.12 0.01 -0.13 -0.10 -0.04 0.09 0.11 0.07 -0.06 0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.11 0.11 -0.03 -0.15 -0.16 -0.17 -0.13 0.01 0.15 0.06 -0.10 0.18 -0.02 -0.22 -0.18 -0.12 0.07 -0.13 0.01 0.22 0.20 0.13 -0.10 0.02 0.09 0.09 -0.02 -0.24 -0.25 0.08 0.30 0.08 -0.08 0.08 0.30 -0.01 0.05 0.05 0.13 0.04 0.05 -0.03 -0.15 -0.10 0.05 0.20 0.20 -0.02 0.11 0.05 -0.01 0.08 0.00 0.06 0.02 0.02 -0.08 0.10 -0.06 0.02 -0.10 0.02 -0.10 -0.01 -0.08 -0.06 -0.10 -0.04 0.00 0.08 0.06 -0.01 -0.25 -0.12 -0.01 0.06 -0.02 0.10 0.04 0.04 -0.05 0.15 -0.03 -0.14 0.14 -0.10 -0.01 -0.16 0.01 0.08 -0.15 0.07 -0.15 -0.01 -0.13 -0.07 -0.18 -0.05 -0.05 0.01 -0.05 -0.12 -0.06 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