Gaussian 09 GINC-KIMIK2069 CBGUSER 000131750 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 113.0467032 0 1 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32366.inp" -scrdir="/scratch/" chk=000131750.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 16 8 5 14 15 6 7 9 8 10 11 12 13 1.3599 1.3591 0.981 1.223 1.4647 1.0193 1.0192 1.5356 1.527 1.0964 1.5146 1.0966 1.0977 1.0934 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 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 8 5 5 14 4 4 4 6 6 7 5 5 5 8 8 10 1 1 1 5 5 12 2 2 3 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 16 14 15 15 6 7 9 7 9 9 8 10 11 10 11 11 5 12 13 12 13 13 3 6 6 111.8566 109.6718 109.5719 106.3814 110.2143 108.8972 108.6978 110.791 109.5265 108.6688 113.3563 110.5508 109.5662 107.159 108.4702 107.5412 109.8362 107.8583 107.6513 112.4473 111.2961 107.5668 123.0386 111.376 125.583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 15 15 15 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 5 5 10 10 11 11 2 2 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 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 6 6 7 9 6 7 9 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 0.1753 179.6537 177.0722 -61.202 57.0297 60.6503 -177.6239 -59.3922 -179.5227 -59.1854 59.1639 59.8818 -179.7808 -61.4316 -59.9817 60.3556 178.7048 -62.2417 177.6414 56.8751 59.1329 -60.984 178.2497 179.5084 59.3915 -61.3748 -146.6493 32.8131 91.1072 -89.4304 -24.7223 154.7401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2021 LenP2D= 7513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.24D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00206 0.00433 0.00503 0.01747 0.02263 0.03630 0.04225 0.04701 0.05402 0.05445 0.05621 0.05819 0.05972 0.09575 0.13382 0.14913 0.16001 0.16025 0.16185 0.16497 0.16740 0.19050 0.22432 0.24320 0.24460 0.27086 0.29095 0.31608 0.31773 0.33189 0.33863 0.34106 0.34505 0.34749 0.34973 0.42255 0.44478 0.46681 0.50762 0.52162 0.90772 RFO step: Lambda=-9.05127608D-08. 1 2 3 0.00211274 0.00000666 0.00000000 0.00000657 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.76896 2.64814 1.88241 2.36775 2.77815 1.93161 1.93186 2.92143 2.90255 2.11588 2.85940 2.09068 2.08937 2.08291 2.09125 1.90579 2.02186 2.01987 1.97991 1.88973 1.92917 1.98452 1.94674 1.88787 1.82602 1.98844 1.92945 1.90066 1.88550 1.90394 1.85072 1.93523 1.86884 1.85842 1.92647 1.93854 1.93412 2.12315 1.93650 2.22353 -0.02028 3.12013 -2.87548 -0.73834 1.30918 1.02721 -3.11883 -1.07131 -2.96720 -0.84015 1.18648 1.18960 -2.96654 -0.93990 -0.80933 1.31772 -2.93883 -1.21892 2.99625 0.84382 0.88450 -1.18352 2.94724 2.92139 0.85337 -1.29906 3.05535 -0.08750 0.90421 -2.23865 -1.10014 2.04019 0.00008 -0.00004 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00052 -0.00009 -0.00007 -0.00013 0.00014 0.00010 0.00010 0.00015 -0.00023 -0.00010 -0.00003 -0.00001 -0.00003 -0.00008 -0.00005 0.00023 -0.00031 -0.00017 -0.00050 0.00004 -0.00014 -0.00028 0.00003 -0.00003 0.00038 0.00014 -0.00016 -0.00001 -0.00001 0.00004 -0.00002 -0.00033 -0.00011 -0.00008 0.00015 0.00021 0.00014 0.00014 -0.00012 -0.00002 -0.00008 -0.00032 0.00361 0.00359 0.00380 0.00503 0.00501 0.00522 -0.00075 -0.00079 -0.00090 -0.00063 -0.00066 -0.00078 -0.00109 -0.00112 -0.00123 0.00028 0.00054 0.00011 0.00026 0.00052 0.00009 0.00046 0.00071 0.00028 0.00158 0.00133 0.00169 0.00144 0.00170 0.00145 0.00010 -0.00003 0.00000 0.00000 0.00004 -0.00008 -0.00008 -0.00005 0.00011 0.00000 0.00013 -0.00003 -0.00002 -0.00001 0.00002 0.00007 0.00032 0.00019 0.00035 0.00012 0.00018 -0.00010 0.00013 -0.00013 -0.00021 0.00005 0.00004 -0.00005 0.00002 -0.00001 -0.00007 0.00013 -0.00010 -0.00018 0.00011 0.00008 -0.00007 0.00001 -0.00002 0.00001 0.00003 0.00025 0.00321 0.00357 0.00336 0.00203 0.00238 0.00217 0.00057 0.00066 0.00057 0.00018 0.00027 0.00018 0.00044 0.00053 0.00045 0.00097 0.00094 0.00089 0.00134 0.00130 0.00125 0.00112 0.00109 0.00103 -0.00077 -0.00054 -0.00087 -0.00064 -0.00080 -0.00057 0.00062 -0.00012 -0.00007 -0.00013 0.00018 0.00002 0.00003 0.00010 -0.00012 -0.00010 0.00010 -0.00004 -0.00005 -0.00009 -0.00003 0.00030 0.00001 0.00001 -0.00015 0.00016 0.00005 -0.00038 0.00016 -0.00016 0.00017 0.00019 -0.00011 -0.00005 0.00001 0.00004 -0.00009 -0.00020 -0.00021 -0.00026 0.00027 0.00029 0.00007 0.00015 -0.00014 -0.00001 -0.00005 -0.00007 0.00683 0.00716 0.00716 0.00706 0.00739 0.00739 -0.00018 -0.00012 -0.00032 -0.00045 -0.00039 -0.00059 -0.00065 -0.00059 -0.00079 0.00126 0.00148 0.00099 0.00160 0.00182 0.00134 0.00158 0.00180 0.00132 0.00081 0.00079 0.00082 0.00080 0.00090 0.00088 2.76958 2.64802 1.88234 2.36762 2.77833 1.93163 1.93189 2.92153 2.90243 2.11578 2.85951 2.09064 2.08933 2.08282 2.09122 1.90609 2.02187 2.01988 1.97975 1.88989 1.92922 1.98414 1.94689 1.88770 1.82618 1.98863 1.92934 1.90061 1.88551 1.90398 1.85063 1.93503 1.86863 1.85817 1.92673 1.93883 1.93419 2.12330 1.93636 2.22353 -0.02033 3.12006 -2.86866 -0.73119 1.31634 1.03427 -3.11144 -1.06392 -2.96739 -0.84028 1.18616 1.18915 -2.96693 -0.94049 -0.80997 1.31714 -2.93961 -1.21766 2.99772 0.84482 0.88610 -1.18170 2.94858 2.92297 0.85517 -1.29774 3.05616 -0.08672 0.90503 -2.23785 -1.09924 2.04106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000020 0.009171 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.693430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 16 8 5 14 15 6 7 9 8 10 11 12 13 1.4653 1.4013 0.9961 1.253 1.4701 1.0222 1.0223 1.546 1.536 1.1197 1.5131 1.1063 1.1056 1.1022 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 5 5 14 4 4 4 6 6 7 5 5 5 8 8 10 1 1 1 5 5 12 2 2 3 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 16 14 15 15 6 7 9 7 9 9 8 10 11 10 11 11 5 12 13 12 13 13 3 6 6 109.1937 115.8442 115.73 113.4404 108.2733 110.5331 113.7044 111.5398 108.1668 104.623 113.9294 110.5496 108.8999 108.0313 109.0879 106.0384 110.8806 107.0768 106.4798 110.3784 111.0701 110.8168 121.6476 110.9533 127.3991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 15 15 15 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 5 5 10 10 11 2 2 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 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 6 6 7 9 6 7 9 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 -1.1622 178.7701 -164.7529 -42.3039 75.0104 58.855 -178.696 -61.3817 -170.0081 -48.1372 67.9805 68.1591 -169.9701 -53.8523 -46.371 75.4998 -168.3824 -69.8391 171.6722 48.3474 50.6781 -67.8106 168.8645 167.3831 48.8944 -74.4305 175.0589 -5.0136 51.8076 -128.2649 -63.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 113.0467032 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.007248 0.000000 4.077053 2.270556 0.000000 2.823300 4.780521 4.357896 0.000000 2.364364 3.664424 2.942373 1.464750 0.000000 2.869091 2.375242 2.438398 2.461307 1.535620 0.000000 1.359892 3.946991 3.272143 2.434318 1.526974 2.520800 0.000000 3.493268 1.359074 1.223049 3.824477 2.548808 1.514629 3.025153 0.000000 3.293231 4.101401 2.765710 2.092188 1.096402 2.164653 2.146053 2.797578 0.000000 3.869694 2.862861 2.927109 2.717791 2.177794 1.096558 3.476761 2.115784 2.510562 0.000000 2.563059 2.418869 3.251513 2.703079 2.166125 1.097696 2.770332 2.133660 3.070208 1.770010 0.000000 1.989201 3.598716 2.687998 3.404600 2.191421 2.805852 1.093442 2.717375 2.510041 3.812261 3.164246 0.000000 1.988132 5.025552 4.107014 2.678154 2.178672 3.483133 1.095427 4.038016 2.506787 4.327649 3.767120 1.765957 0.000000 3.171186 5.627029 4.929301 1.019278 2.046849 3.350944 2.640736 4.581843 2.361705 3.642003 3.650040 3.640663 2.448154 0.000000 3.759679 5.028114 4.616943 1.019180 2.045578 2.665092 3.327871 4.075095 2.374991 2.489479 3.014613 4.196655 3.612459 1.632059 0.000000 4.694636 0.981001 2.393854 5.643947 4.422656 3.250907 4.563496 1.949910 4.725228 3.710681 3.382227 4.008697 5.603703 6.437922 5.907614 0.000000 3.0806107 1.2843481 1.1634951 -9.96407 -9.94253 -9.91559 -1.09947 -1.04260 -0.95640 -0.83237 -0.71794 -0.65642 -0.59083 -0.53076 -0.47048 -0.46243 -0.45963 -0.43225 -0.41595 -0.41134 -0.39482 -0.38232 -0.34634 -0.33750 -0.33540 -0.28835 -0.27841 -0.27406 -0.23960 -0.18998 -0.04767 0.03488 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-0.07206 0.15844 -0.85835 -0.08863 0.73317 1.11353 0.80757 -0.93632 0.83109 -0.73982 -0.06303 -0.27858 0.12654 0.06894 0.19462 -0.00566 0.08117 -0.09439 0.19901 -0.58859 0.22004 -0.27426 -0.31937 -0.04803 0.00344 -0.03700 -0.03686 -0.05480 -0.01278 -0.00517 0.00325 -0.00267 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13091 0.86143 1.01783 0.91721 1.41394 1.31853 1.21734 0.48736 0.43622 0.38724 1.13231 0.85941 0.95446 0.86531 1.07060 1.19678 1.20641 0.26645 0.42586 0.41041 1.13248 0.85921 0.97401 0.83737 1.23829 1.08806 1.07518 0.41517 0.39275 0.21740 1.15941 0.83095 0.84445 0.81714 0.92751 1.01765 1.11496 0.15859 0.26229 0.39877 1.17432 0.81420 0.73436 0.55097 0.82308 0.89187 0.89626 0.03019 0.11341 0.11084 1.17419 0.81417 0.72897 0.62932 0.84967 0.93737 0.92266 0.07815 0.20768 0.15846 1.17437 0.81412 0.76357 0.55851 0.98406 0.84517 0.76488 0.19334 0.07797 0.05831 1.17461 0.81395 0.81080 0.21738 0.86419 0.74574 0.84557 0.12385 0.15602 0.08372 0.52040 0.25750 0.51123 0.24659 0.50457 0.20789 0.52077 0.26531 0.52255 0.29191 0.51026 0.22882 0.51095 0.23114 0.47839 0.14379 -0.3524 1.9628 1.1245 2.2894 -42.0402 -43.7167 -52.3264 7.4684 8.7234 -3.0159 3.9876 2.3111 -6.2987 7.4684 8.7234 -3.0159 -28.0913 7.0608 -1.3917 -2.3710 -3.7861 6.9198 7.3436 -4.0051 -0.3619 0.5287 -648.1061 -251.0826 -202.7724 47.9975 45.7844 10.9058 -3.3919 -2.8655 6.4950 -153.5794 -192.5632 -74.7360 4.4773 -0.9531 -8.4817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.0467032 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.590485 0.000000 3.857342 2.318660 0.000000 3.015828 4.833514 4.366588 0.000000 2.471947 3.790868 2.932936 1.470135 0.000000 2.888246 2.402053 2.482430 2.444692 1.545954 0.000000 1.465269 4.432039 3.139276 2.470730 1.535962 2.548088 0.000000 3.589926 1.401338 1.252959 3.812151 2.564599 1.513131 3.146728 0.000000 3.379734 4.000756 2.727308 2.176802 1.119675 2.173251 2.116883 2.703375 0.000000 3.860113 2.582818 3.200157 2.613246 2.194240 1.106340 3.502901 2.133050 2.620493 0.000000 2.467840 2.684915 3.157582 2.746180 2.172500 1.105648 2.731919 2.146211 3.079438 1.767019 0.000000 2.076165 4.202792 2.491331 3.421888 2.180172 2.863590 1.102229 2.892303 2.370700 3.895017 3.163951 0.000000 2.071632 5.507504 4.075777 2.659299 2.192259 3.507875 1.106643 4.191006 2.559756 4.341921 3.704181 1.818389 0.000000 3.231602 5.765015 5.036896 1.022163 2.125150 3.371839 2.642409 4.652088 2.647019 3.627393 3.613201 3.657027 2.389824 0.000000 3.949892 4.940216 4.764625 1.022298 2.123986 2.712627 3.403139 4.087367 2.565850 2.441775 3.127303 4.260370 3.633053 1.709172 0.000000 5.224215 0.996129 2.389651 5.687343 4.523355 3.269938 5.011879 1.968215 4.587143 3.514037 3.583651 4.581166 6.080278 6.579581 5.828899 0.000000 3.0043478 1.2250516 1.0825736 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2011 LenP2D= 7455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.41D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -461.524448568615 -461.588933991358 -0.064485422744 -461.645205637634 -0.056271646276 -461.198140581006 0.447065056629 -461.673049940184 -0.474909359178 -461.718261447585 -0.045211507401 -461.721096296770 -0.002834849185 -461.721214811516 -0.000118514746 -461.721222187919 -0.000007376402 -461.721140584327 0.000081603592 -461.721140523883 0.000000060444 -461.721140671496 -0.000000147613 -461.721140685045 -0.000000013548 -461.721140697439 -0.000000012395 -461.721140697548 -0.000000000108 -461.721140697569 -0.000000000021 -461.721140697573 -0.000000000004 -461.721140698 17 4.602768683101e+02 -1.885918587473e+03 5.640175009862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812629. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38630470e-01 7.72225437e-01 4.42416074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 0.011518028 -0.041986132 -0.055813132 -0.007132446 -0.008344088 -0.026616429 -0.012884427 0.002810343 0.045456697 0.004458297 0.005896863 -0.007301200 -0.004816765 -0.001183293 0.006233891 -0.000547143 -0.005559493 -0.004735632 -0.008025106 0.027694512 0.042672528 0.027293000 0.008631832 -0.020019577 -0.010755549 -0.000797403 0.012836020 0.000129893 0.007212454 -0.002606137 0.002047643 -0.000170901 -0.003148588 -0.008630850 0.001575623 0.006258389 0.007664046 0.003704893 0.006857093 0.011430493 -0.004992102 0.003138062 -0.001447760 0.008969256 -0.009342772 -0.010301356 -0.003462364 0.006130787 0.055813132 0.016619490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.736561233108 -461.736574719171 -0.000013486063 -461.736574452094 0.000000267077 -461.736574909329 -0.000000457235 -461.736574908987 0.000000000342 -461.736574916920 -0.000000007933 -461.736574917144 -0.000000000224 -461.736574917173 -0.000000000029 -461.736574917168 0.000000000005 -461.736574917 9 4.596657075446e+02 -1.869711453521e+03 5.564211865405e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811554. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 O O O O O O O O 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 -24.236396 -18.816448 -18.775222 -13.982397 -10.046591 -9.967533 -9.951717 -9.921534 -1.054252 -1.023584 -0.943228 -0.819145 -0.714853 -0.658649 -0.579970 -0.522721 -0.467518 -0.462902 -0.444117 -0.428501 -0.411199 -0.403907 -0.381637 -0.374481 -0.344479 -0.340097 -0.329836 -0.284049 -0.279672 -0.276862 -0.241241 -0.185196 -0.058591 0.027189 0.037474 0.061065 0.107431 0.109845 0.117240 0.124797 0.138911 0.161800 0.177707 0.193322 0.195470 0.212323 0.228645 0.250251 0.270840 0.295819 0.318343 0.342135 0.356635 0.377662 0.391151 0.404211 0.415690 0.437704 0.467425 0.485591 0.514289 0.561175 0.600549 0.641809 0.656193 0.691827 0.751733 0.776767 0.799234 0.820250 0.870878 0.883407 0.911101 0.947533 0.974578 0.983531 1.004466 1.048712 1.076381 1.096518 1.133551 1.151412 1.211356 1.336140 1.431845 1.559414 1.692531 1.888813 22.359275 22.472746 22.584504 22.637686 31.472688 41.446985 41.522727 52.960191 37.169689 29.116022 29.117197 22.049378 15.958223 15.959308 15.960444 15.955063 3.663799 2.510735 2.854374 1.757799 1.635965 1.705029 1.800369 1.769024 1.448043 1.212993 1.262476 2.215948 1.955502 1.781826 1.765401 1.851687 1.661442 2.208678 1.545559 2.472066 2.666221 2.691661 2.446338 1.664594 2.263941 1.918128 1.762423 1.397692 1.296665 1.476104 1.246396 1.468468 2.438381 1.602474 1.469470 1.239704 1.682686 1.449735 1.563904 1.817278 1.302620 1.529552 2.061766 1.525929 1.518178 2.392592 1.974929 2.242363 1.842340 2.029019 2.284282 2.976190 2.146662 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-0.01561 -0.00582 -0.05263 -0.05128 0.03976 0.03661 -0.06612 0.06929 -0.07453 -0.13004 -0.03571 0.08451 -0.20848 -0.09849 -0.12187 0.33844 0.29317 -0.22244 -0.05234 0.17430 0.52722 0.07947 0.58856 0.45522 -0.14204 0.31647 0.02698 -0.59985 0.43771 -0.10036 0.00544 -0.03207 0.04536 0.09898 -0.10245 -0.44157 -0.47036 -0.04343 -0.01332 0.00249 0.00199 0.00170 0.00410 -0.02602 0.01413 -0.00204 -0.00005 0.00041 -0.00003 0.00022 -0.00052 0.00022 0.00044 0.00155 0.00028 0.00968 0.00253 -0.00499 -0.02771 0.02671 -0.07391 -0.06651 0.04101 -0.02029 0.01427 -0.04305 0.02559 -0.01596 -0.00663 -0.00685 -0.04568 0.09926 0.02318 0.00311 0.00993 0.00512 -0.02458 -0.03219 0.00402 -0.73449 1.10921 0.02854 0.00498 0.15194 0.23155 0.18230 -0.69592 0.15558 0.58264 -0.27288 0.01107 0.20903 0.27112 0.11963 0.19588 -0.22932 -0.03436 0.22385 -0.51193 0.34216 -0.02599 -0.12059 -0.55483 0.31931 -0.28761 -0.05753 -0.22558 0.26340 0.20115 -0.01369 0.08592 -0.05413 -0.93930 0.78912 0.31573 -0.43697 -1.17675 -0.16916 -1.29705 -0.13408 0.04534 -0.28025 0.16316 -0.22838 0.39950 -0.05092 0.09631 -0.04847 0.21941 -0.51663 0.22761 0.13940 0.33260 0.08032 -0.00002 -0.04142 -0.04014 -0.05832 -0.01451 -0.00640 0.00144 0.00417 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13100 0.86140 1.02002 0.93274 1.40900 1.28397 1.21605 0.50368 0.45306 0.42853 1.13238 0.85935 0.95517 0.89119 1.00556 1.24809 1.18862 0.21946 0.49267 0.41869 1.13254 0.85917 0.97613 0.85555 1.28972 1.02929 1.05712 0.44726 0.36175 0.23977 1.15923 0.83127 0.82320 0.78128 0.92491 1.02265 1.14931 0.17186 0.29044 0.45872 1.17437 0.81424 0.73428 0.54360 0.82809 0.86823 0.89019 0.02643 0.08490 0.08985 1.17423 0.81417 0.72882 0.63650 0.84788 0.93637 0.91119 0.07666 0.22229 0.15200 1.17453 0.81410 0.76223 0.60356 0.97503 0.80804 0.74977 0.18575 0.07985 0.07977 1.17472 0.81398 0.81275 0.24253 0.86221 0.72620 0.82195 0.09988 0.17650 0.07971 0.51147 0.28263 0.50614 0.24578 0.49861 0.19925 0.51092 0.24870 0.51559 0.29618 0.50089 0.22156 0.50172 0.22821 0.47270 0.15048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O N C C C C H H H H H H H H -0.239451 -0.411192 -0.248285 -0.612871 -0.054187 -0.500104 -0.232633 0.189563 0.205895 0.248079 0.302132 0.240383 0.188233 0.277549 0.270070 0.376820 0.00000 -5.74218310e-02 1.06944747e+00 3.71393909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1460 2.7183 0.9440 2.8812 -40.4136 -46.2004 -51.1712 5.7463 6.6923 -0.7826 5.5148 -0.2720 -5.2428 5.7463 6.6923 -0.7826 -28.6698 13.0399 -0.5355 -1.7069 4.5670 7.3075 8.3505 -2.3031 -2.3821 -5.7392 -632.9309 -258.2342 -209.3999 40.8077 13.3490 18.0589 13.7629 -27.2037 29.0926 -180.5247 -200.1041 -75.1548 16.1850 -11.5267 -7.8700 0 -461.7365749 5.023E-9 3.732E-5 4.1001268,-0.2022229,-3.8979039,4.2722,4.9755371,-0.5818302 C01 [X(C4H8F1N1O2)] -0.0574218 1.0694475 0.3713939 @ 0.000010492 -0.000053407 -0.000075783 0.000032493 -0.000000956 0.000060980 0.000032143 0.000035519 -0.000037378 0.000002207 0.000081772 0.000050254 -0.000022328 -0.000047054 -0.000039081 0.000043867 0.000030115 -0.000028781 0.000016192 0.000042796 0.000059981 -0.000120242 -0.000048728 0.000055554 0.000013621 0.000016063 -0.000011946 -0.000011443 0.000006033 0.000015834 -0.000016578 0.000003529 0.000005180 0.000004384 -0.000013524 -0.000001226 0.000006937 -0.000005365 0.000008502 0.000003787 -0.000045177 -0.000052326 0.000007164 -0.000013364 0.000000067 -0.000002695 0.000011749 -0.000009832 113.0467032 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000131750 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 113.0467032 0 1 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-511.inp" -scrdir="/scratch/" chk=000131750-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 000131750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 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 (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| 0.000113 0.000052 0.057195 0.018895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.258457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.8879749288 96 224 96 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.0467032 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.590485 0.000000 3.857343 2.318661 0.000000 3.015828 4.833514 4.366588 0.000000 2.471946 3.790868 2.932936 1.470135 0.000000 2.888245 2.402052 2.482430 2.444693 1.545954 0.000000 1.465269 4.432039 3.139277 2.470730 1.535962 2.548089 0.000000 3.589926 1.401338 1.252960 3.812151 2.564599 1.513130 3.146729 0.000000 3.379734 4.000757 2.727308 2.176803 1.119675 2.173251 2.116883 2.703375 0.000000 3.860113 2.582817 3.200157 2.613246 2.194240 1.106340 3.502901 2.133049 2.620493 0.000000 2.467840 2.684915 3.157582 2.746181 2.172500 1.105648 2.731919 2.146210 3.079438 1.767019 0.000000 2.076165 4.202792 2.491331 3.421888 2.180172 2.863590 1.102230 2.892303 2.370700 3.895017 3.163951 0.000000 2.071631 5.507504 4.075777 2.659300 2.192259 3.507875 1.106643 4.191006 2.559756 4.341922 3.704182 1.818389 0.000000 3.231602 5.765015 5.036896 1.022164 2.125150 3.371839 2.642409 4.652088 2.647019 3.627394 3.613202 3.657027 2.389824 0.000000 3.949892 4.940216 4.764626 1.022298 2.123986 2.712627 3.403139 4.087366 2.565850 2.441775 3.127303 4.260370 3.633054 1.709173 0.000000 5.224214 0.996129 2.389651 5.687343 4.523355 3.269937 5.011880 1.968215 4.587143 3.514036 3.583651 4.581166 6.080278 6.579581 5.828899 0.000000 C4H8FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113.0467032 AuxInfo=1/0/N:6,7,5,8,1,4,2,3/CRV:4.3,8.1/rA:16FOO1NCCCC3HHHHHHHH/rB:;;;s4;s5;s1s5;s2s3s6;s5;s6;s6;s7;s7;s4;s4;s2;/rC:;;;;;;;;;;;;;;;; 3.0043478 1.2250515 1.0825736 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= 2080 NPrTT= 10632 LenC2= 2011 LenP2D= 7455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.41D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -461.542275103498 -461.603109388359 -0.060834284862 -461.646732771316 -0.043623382957 -461.236115099117 0.410617672199 -461.698404979892 -0.462289880774 -461.732143899236 -0.033738919344 -461.736300704194 -0.004156804958 -461.736546628074 -0.000245923881 -461.736554039788 -0.000007411713 -461.736555199724 -0.000001159936 -461.736584538702 -0.000029338978 -461.736584618975 -0.000000080273 -461.736584614693 0.000000004282 -461.736584627368 -0.000000012675 -461.736584628097 -0.000000000729 -461.736584628276 -0.000000000179 -461.736584628291 -0.000000000015 -461.736584628290 0.000000000000 -461.736584628 18 4.596656673599e+02 -1.869711363277e+03 5.564211363596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11811714. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805312. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 5.49D+01 2.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 1.72D+01 7.84D-01. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 5.31D-02 3.14D-02. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.66D-05 4.82D-04. 27 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.55D-09 5.44D-06. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 1.78D-13 4.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.220 2.178 52.161 2.530 -6.640 48.824 92.105 0.231 85.461 4.126 -20.900 93.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255.500S 2017-07-16T02:57:15.000+02:00 -24.23640 -18.81645 -18.77522 -13.98240 -10.04659 -9.96753 -9.95172 -9.92154 -1.05425 -1.02358 -0.94323 -0.81915 -0.71486 -0.65865 -0.57997 -0.52272 -0.46752 -0.46290 -0.44412 -0.42850 -0.41120 -0.40391 -0.38164 -0.37448 -0.34448 -0.34010 -0.32984 -0.28405 -0.27967 -0.27686 -0.24124 -0.18520 -0.05859 0.02719 0.03747 0.06107 0.10743 0.10984 0.11724 0.12480 0.13891 0.16180 0.17770 0.19330 0.19547 0.21233 0.22864 0.25024 0.27082 0.29580 0.31834 0.34213 0.35665 0.37764 0.39114 0.40422 0.41569 0.43770 0.46743 0.48559 0.51430 0.56117 0.60055 0.64182 0.65619 0.69183 0.75173 0.77677 0.79923 0.82025 0.87088 0.88340 0.91110 0.94753 0.97457 0.98353 1.00447 1.04871 1.07638 1.09652 1.13355 1.15141 1.21135 1.33614 1.43186 1.55940 1.69251 1.88881 22.35927 22.47274 22.58450 22.63768 31.47268 41.44699 41.52273 52.96019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O N C C C C H H H H H H H H -0.239469 -0.411187 -0.248268 -0.612919 -0.054115 -0.500278 -0.232492 0.189554 0.205899 0.248118 0.302179 0.240327 0.188204 0.277554 0.270072 0.376822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F O O N C C C C -0.239469 -0.034364 -0.248268 -0.065293 0.151784 0.050018 0.196038 0.189554 0.00000 -3.14751397e-02 8.45999289e-01 7.53788267e-01 6.62195321e+01 2.17836948e+00 5.21614954e+01 2.52952621e+00 -6.64030234e+00 4.88244467e+01 -10.8413 0.0011 0.0012 0.0013 5.7773 8.8449 40.9442 58.8280 118.7810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8217 58.7818 118.7516 171.9533 187.4281 231.1143 331.1527 361.1830 450.3114 468.8658 494.9941 595.3101 618.0373 653.0649 826.2615 877.2477 901.8275 966.7356 983.6345 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