Gaussian 09 GINC-KIMIK2064 CBGUSER 000285367 EM64L-G09RevD.01 29-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 165.09150959999994 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22078.inp" -scrdir="/scratch/" chk=000285367.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 000285367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 12 12 12 9 9 9 5 6 8 9 13 14 7 15 10 12 11 16 11 17 18 19 20 21 1.3424 1.347 1.3422 1.5067 1.3997 1.4023 1.5221 1.1156 1.1157 1.4044 1.0881 1.4036 1.4938 1.3972 1.0877 1.397 1.0878 1.0898 1.0992 1.0977 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 9 9 13 4 4 7 6 6 10 4 4 11 1 1 1 2 2 3 7 7 11 8 8 10 7 7 7 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 8 8 9 13 14 13 14 14 7 15 15 10 12 12 11 16 16 2 3 5 3 5 5 11 17 17 10 18 18 19 20 21 20 21 21 119.8698 119.8771 120.2508 111.9796 110.2793 110.2817 109.8292 109.814 104.3895 120.0478 120.2964 119.6535 119.5944 119.6883 120.7168 119.5398 120.5174 119.941 103.4824 103.9627 115.3472 103.5035 113.7061 115.3477 120.0287 120.123 119.848 120.5383 119.6968 119.7648 111.5701 112.8619 110.9816 107.0141 107.1325 106.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 15 15 6 6 12 12 6 6 6 10 10 10 4 4 16 16 7 7 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 9 13 14 9 13 14 7 15 7 15 11 16 11 16 1 2 3 1 2 3 1 2 3 10 12 10 12 11 17 11 17 19 20 21 19 20 21 10 18 10 18 8 18 8 18 89.8233 -32.8 -147.5712 -90.7217 146.655 31.8839 179.441 -1.1091 -0.012 179.4378 -179.4049 1.0843 0.0481 -179.4627 -60.8597 179.8154 60.4618 62.019 -57.3059 -176.6595 176.2693 56.9444 -62.4092 -0.1083 179.6174 -179.5617 0.164 0.193 179.9803 -179.5299 0.2575 54.2787 174.8193 -65.1188 -125.9987 -5.4581 114.6038 0.0372 -179.8494 179.5508 -0.3357 -0.1583 179.7282 -179.9462 -0.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3838 LenP2D= 13535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.76D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00672 0.00847 0.01503 0.01561 0.02043 0.02062 0.02078 0.02083 0.02097 0.02113 0.02127 0.04127 0.05692 0.07176 0.07249 0.08000 0.08327 0.09539 0.12912 0.15817 0.15999 0.16000 0.16000 0.16000 0.16008 0.16016 0.21990 0.22064 0.23347 0.23562 0.24320 0.25000 0.25000 0.25009 0.27319 0.31760 0.32009 0.32112 0.33467 0.33598 0.33750 0.33924 0.34798 0.35005 0.35067 0.35079 0.35337 0.41518 0.41651 0.45116 0.45155 0.45667 0.45978 0.50345 0.56090 0.56698 RFO step: Lambda=-9.30102712D-07. 1 2 3 0.00225853 0.00000330 0.00000000 0.00000246 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67419 2.68435 2.67337 2.87762 2.67260 2.67774 2.88014 2.08652 2.08627 2.68064 2.07482 2.67876 2.86990 2.66627 2.07161 2.67165 2.07237 2.07035 2.09001 2.08529 2.09118 2.10056 2.09921 2.08342 1.98384 1.94105 1.93908 1.85704 1.85853 1.87846 2.11978 2.08387 2.07950 2.06455 2.10367 2.11496 2.09216 2.09385 2.09716 1.85335 1.86011 1.97225 1.85405 1.94171 1.97384 2.10790 2.08463 2.09065 2.09854 2.09208 2.09256 1.94548 1.94547 1.93980 1.88227 1.86860 1.87877 1.55727 -0.53804 -2.63011 -1.58398 2.60390 0.51183 -3.13675 -0.00426 0.00450 3.13698 3.14016 0.00449 -0.00109 -3.13676 -1.06334 3.13686 1.05189 1.07887 -1.00412 -3.08909 3.07906 0.99607 -1.08889 -0.00631 3.12940 -3.13882 -0.00311 0.00481 -3.13690 -3.13086 0.01062 0.94560 3.04984 -1.13744 -2.20205 -0.09781 1.99810 -0.00034 3.13997 3.13532 -0.00755 -0.00158 3.14129 3.14013 -0.00018 0.00024 0.00047 0.00015 0.00015 0.00004 -0.00004 -0.00006 -0.00001 -0.00002 0.00000 -0.00009 -0.00002 0.00012 0.00002 -0.00007 -0.00004 -0.00005 -0.00002 -0.00009 -0.00009 -0.00007 0.00004 -0.00003 -0.00001 0.00004 -0.00005 -0.00004 0.00006 0.00006 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00007 0.00002 0.00000 0.00007 -0.00017 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00010 0.00005 -0.00002 -0.00010 0.00005 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 0.00100 0.00042 0.00033 0.00004 -0.00012 -0.00045 -0.00001 -0.00006 -0.00006 -0.00026 -0.00008 0.00035 -0.00002 -0.00019 -0.00013 -0.00015 -0.00008 -0.00027 -0.00029 -0.00025 0.00014 -0.00013 -0.00002 0.00039 -0.00030 -0.00028 0.00062 0.00060 -0.00105 0.00002 -0.00007 0.00004 -0.00003 0.00030 -0.00026 -0.00005 -0.00010 0.00015 0.00000 0.00006 0.00024 0.00007 -0.00071 0.00035 0.00000 0.00005 -0.00005 0.00007 0.00014 -0.00022 -0.00003 0.00027 -0.00028 -0.00001 0.00003 0.00000 -0.00327 -0.00413 -0.00242 -0.00320 -0.00407 -0.00236 0.00152 0.00085 0.00146 0.00079 -0.00152 -0.00072 -0.00145 -0.00065 -0.00105 -0.00071 -0.00053 -0.00073 -0.00039 -0.00021 -0.00136 -0.00102 -0.00084 -0.00078 -0.00077 -0.00011 -0.00009 0.00010 0.00029 0.00009 0.00027 -0.00131 -0.00115 -0.00115 -0.00129 -0.00113 -0.00113 0.00080 0.00053 0.00000 -0.00027 -0.00012 0.00015 -0.00031 -0.00004 0.00056 0.00099 0.00041 0.00034 0.00005 -0.00012 -0.00043 -0.00001 -0.00006 -0.00005 -0.00026 -0.00008 0.00035 -0.00001 -0.00019 -0.00013 -0.00015 -0.00007 -0.00027 -0.00029 -0.00025 0.00015 -0.00013 -0.00002 0.00040 -0.00030 -0.00029 0.00063 0.00061 -0.00107 0.00002 -0.00007 0.00004 -0.00003 0.00029 -0.00026 -0.00005 -0.00010 0.00015 0.00000 0.00006 0.00024 0.00007 -0.00071 0.00034 0.00000 0.00005 -0.00005 0.00007 0.00014 -0.00022 -0.00002 0.00028 -0.00027 -0.00001 0.00003 0.00000 -0.00326 -0.00414 -0.00240 -0.00320 -0.00408 -0.00234 0.00152 0.00084 0.00146 0.00079 -0.00152 -0.00071 -0.00146 -0.00066 -0.00104 -0.00070 -0.00052 -0.00072 -0.00039 -0.00020 -0.00137 -0.00103 -0.00085 -0.00078 -0.00077 -0.00011 -0.00009 0.00010 0.00029 0.00009 0.00027 -0.00130 -0.00115 -0.00115 -0.00129 -0.00113 -0.00113 0.00080 0.00053 0.00000 -0.00027 -0.00012 0.00015 -0.00031 -0.00004 2.67476 2.68535 2.67378 2.87796 2.67264 2.67762 2.87971 2.08651 2.08621 2.68059 2.07456 2.67868 2.87025 2.66626 2.07142 2.67152 2.07222 2.07027 2.08973 2.08500 2.09094 2.10070 2.09908 2.08340 1.98423 1.94075 1.93879 1.85767 1.85914 1.87740 2.11980 2.08380 2.07954 2.06451 2.10396 2.11470 2.09212 2.09375 2.09730 1.85335 1.86017 1.97249 1.85412 1.94099 1.97418 2.10790 2.08468 2.09060 2.09862 2.09222 2.09235 1.94545 1.94575 1.93953 1.88225 1.86863 1.87877 1.55401 -0.54218 -2.63251 -1.58718 2.59982 0.50949 -3.13523 -0.00342 0.00596 3.13777 3.13865 0.00377 -0.00254 -3.13742 -1.06438 3.13615 1.05137 1.07815 -1.00450 -3.08929 3.07770 0.99505 -1.08974 -0.00709 3.12863 -3.13892 -0.00320 0.00492 -3.13661 -3.13077 0.01089 0.94429 3.04869 -1.13859 -2.20334 -0.09894 1.99697 0.00046 3.14051 3.13532 -0.00782 -0.00170 3.14144 3.13983 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000070 0.008745 0.002259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224519e-06 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 12 12 12 9 9 9 5 6 8 9 13 14 7 15 10 12 11 16 11 17 18 19 20 21 1.4151 1.4205 1.4147 1.5228 1.4143 1.417 1.5241 1.1041 1.104 1.4185 1.0979 1.4175 1.5187 1.4109 1.0962 1.4138 1.0967 1.0956 1.106 1.1035 1.1066 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 6 4 4 4 9 9 13 4 4 7 6 6 10 4 4 11 1 1 1 2 2 3 7 7 11 8 8 10 7 7 7 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 8 8 9 13 14 13 14 14 7 15 15 10 12 12 11 16 16 2 3 5 3 5 5 11 17 17 10 18 18 19 20 21 20 21 21 120.3529 120.2759 119.3711 113.6655 111.214 111.1011 106.4004 106.486 107.6281 121.4542 119.397 119.1467 118.2899 120.5312 121.1781 119.8721 119.9686 120.1584 106.1893 106.5762 113.0016 106.229 111.2515 113.0925 120.774 119.4404 119.7856 120.2377 119.8672 119.895 111.4676 111.4671 111.1423 107.846 107.0632 107.6457 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 15 15 6 6 12 12 6 6 6 10 10 10 4 4 16 16 7 7 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 9 13 14 9 13 14 7 15 7 15 11 16 11 16 1 2 3 1 2 3 1 2 3 10 12 10 12 11 17 11 17 19 20 21 19 20 21 10 18 10 18 8 18 8 89.2248 -30.8276 -150.6943 -90.7553 149.1923 29.3256 -179.7226 -0.2443 0.2577 179.736 179.9181 0.2571 -0.0622 -179.7232 -60.9247 179.7288 60.2689 61.8148 -57.5317 -176.9915 176.4173 57.0708 -62.3891 -0.3615 179.3014 -179.841 -0.1781 0.2758 -179.7311 -179.3848 0.6082 54.1788 174.7428 -65.1706 -126.1681 -5.6041 114.4825 -0.0194 179.9073 179.6408 -0.4324 -0.0905 179.9828 179.9165 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.09150959999994 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111763 0.000000 2.114948 2.111945 0.000000 2.975315 3.718059 2.971788 0.000000 2.422448 2.404142 2.422325 1.506700 0.000000 3.264091 4.533646 3.969626 1.399709 2.515942 0.000000 4.419773 5.843164 4.963651 2.428994 3.808223 1.404375 0.000000 3.987216 4.539507 3.274866 1.402295 2.518246 2.429668 2.809372 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13095 0.86130 1.02896 0.88906 1.41252 1.22111 1.31607 0.48829 0.36164 0.42535 1.13095 0.86130 1.02788 0.89351 1.13944 1.40602 1.40367 0.31030 0.49270 0.48149 1.13095 0.86130 1.02918 0.88848 1.41317 1.26823 1.26811 0.49230 0.39097 0.39155 1.17434 0.81400 0.75434 0.36027 0.87619 0.93282 0.79889 -0.11133 -0.20957 0.15189 1.17417 0.81417 0.72057 0.72962 0.88290 0.95675 0.87785 0.10504 0.28021 0.15417 1.17434 0.81394 0.74975 0.56166 0.91086 0.93244 0.79365 0.10045 0.23448 0.24089 1.17439 0.81401 0.76158 0.34927 0.90591 0.91645 0.76846 -0.17039 -0.15486 0.16306 1.17436 0.81405 0.75290 0.53726 0.91866 0.92561 0.78707 0.12205 0.13170 0.22982 1.17470 0.81389 0.83345 0.18982 0.80389 0.71648 0.84068 0.07678 0.08195 0.08402 1.17437 0.81404 0.75334 0.54463 0.92725 0.91562 0.78423 0.20939 0.07818 0.23924 1.17439 0.81411 0.75754 0.50044 0.90990 0.94091 0.76963 -0.00870 0.12532 0.22068 1.17416 0.81430 0.72419 0.72694 0.91535 0.90658 0.92960 0.21400 0.18946 0.22820 0.50212 0.24367 0.50201 0.24325 0.51942 0.23173 0.51917 0.23579 0.51975 0.23806 0.51890 0.25029 0.51089 0.25857 0.51352 0.25978 0.50943 0.25287 -2.6928 0.1333 1.8843 3.2894 -71.7134 -63.8444 -70.3179 2.3575 5.9111 -0.9339 -3.0882 4.7808 -1.6926 2.3575 5.9111 -0.9339 -28.8877 10.4736 -0.6910 -0.6635 3.5988 -4.2701 13.8960 -2.3242 1.1068 3.7769 -2095.8507 -556.9814 -213.2739 -17.0173 21.8302 -31.1697 -8.7873 -1.5178 -2.2315 -430.2286 -388.1835 -134.4147 -5.4914 9.9722 -4.0137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.09150959999994 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267447 0.000000 2.268521 2.267688 0.000000 3.017164 3.796640 3.012586 0.000000 2.451742 2.431085 2.452668 1.522770 0.000000 3.285306 4.633073 4.035694 1.414277 2.548639 0.000000 4.455348 5.969534 5.043516 2.471062 3.862757 1.418532 0.000000 4.062687 4.639803 3.303240 1.417000 2.549991 2.444152 2.849593 0.000000 1.415123 1.420499 1.414686 2.550470 1.524106 3.392633 4.653299 3.407002 0.000000 5.206703 6.519941 5.203786 2.828662 4.351421 2.434673 1.417537 2.449192 5.154656 0.000000 5.046834 5.960967 4.460011 2.447483 3.844694 2.813405 2.461495 1.410931 4.648432 1.413775 0.000000 5.304280 7.046645 6.301224 3.859566 5.097395 2.550969 1.518685 4.368215 5.790901 2.558283 3.858527 0.000000 2.687352 2.625836 3.359157 2.180540 1.104140 2.710189 4.106302 3.416574 2.119507 4.859309 4.589539 5.118499 0.000000 3.359151 2.623526 2.694461 2.179021 1.104006 3.418368 4.614419 2.702196 2.120547 4.862028 4.089285 5.944780 1.782206 0.000000 3.053777 4.497856 4.374128 2.174873 2.746077 1.097946 2.175970 3.437344 3.439676 3.429671 3.911340 2.747076 2.505234 3.741491 0.000000 4.419100 4.519373 3.102945 2.182101 2.756660 3.439209 3.945826 1.096249 3.473015 3.442977 2.178674 5.464428 3.744624 2.502232 4.344306 0.000000 6.198034 7.596770 6.193377 3.925303 5.448067 3.430608 2.177208 3.440357 6.217635 1.096653 2.177560 2.764333 5.936107 5.937671 4.338085 4.345472 0.000000 5.957546 6.732663 5.060597 3.440192 4.723176 3.908980 3.450931 2.174994 5.463467 2.177853 1.095580 4.734665 5.541054 4.794484 5.006918 2.507278 2.504595 0.000000 5.631477 7.229780 6.806691 4.195464 5.263736 2.841017 2.181518 4.884209 6.095428 3.326388 4.534566 1.105984 5.062509 6.095135 2.741324 5.961601 3.587488 5.448660 0.000000 6.282048 8.022642 7.094954 4.648988 6.001520 3.468826 2.179610 4.886199 6.720326 2.665111 4.075654 1.103487 6.105158 6.773487 3.815997 5.962780 2.410343 4.759485 1.785753 0.000000 5.019329 6.988965 6.260889 4.234467 5.334252 2.908691 2.177914 4.871244 5.755869 3.256535 4.477046 1.106606 5.342311 6.293160 2.870722 5.945357 3.479765 5.368705 1.779331 1.783980 0.000000 1.8002442 0.5153110 0.4475125 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3824 LenP2D= 13446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.45D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -646.919726188787 -646.987086531576 -0.067360342789 -647.141349869486 -0.154263337910 -647.147012246489 -0.005662377003 -647.149568063615 -0.002555817126 -647.150191103102 -0.000623039488 -647.150197733426 -0.000006630324 -647.150214705480 -0.000016972053 -647.150214714814 -0.000000009335 -647.150214970229 -0.000000255415 -647.150215006416 -0.000000036187 -647.150215018315 -0.000000011899 -647.150215018775 -0.000000000460 -647.150215018774 0.000000000001 -647.150215018791 -0.000000000017 -647.150215019 15 6.449837672635e+02 -2.938621274583e+03 9.378233536209e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05943997e+00 5.24246866e-02 7.41358414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.030141825 -0.060819525 -0.027723211 0.061935806 -0.007098086 0.038635998 -0.009792972 0.061874494 -0.037820125 0.007227537 -0.001037871 0.004849753 0.002582869 0.001098550 0.015797841 -0.001327149 0.001882934 -0.000741146 -0.005089511 -0.004520121 -0.000870736 0.001384925 0.004495457 -0.000358533 -0.016414491 0.005446233 0.031061315 -0.003126978 0.000047171 -0.001090576 -0.002589570 0.012235361 -0.002952539 -0.007580113 -0.009610169 -0.001776206 0.003124967 0.001626098 -0.008968706 0.002061993 -0.003946915 -0.008542485 0.002104278 -0.005222963 0.001647746 0.003943417 0.003782159 0.001044017 -0.005365884 -0.000179589 -0.001420941 -0.001331773 0.003900311 -0.000756918 0.000300836 -0.003087621 0.003453172 -0.003130666 0.002497123 -0.001038525 0.001224306 -0.003363032 -0.002429195 0.061935806 0.017121998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.169743753482 -647.169787512805 -0.000043759324 -647.169784749691 0.000002763114 -647.169791584077 -0.000006834386 -647.169799953106 -0.000008369029 -647.169800031845 -0.000000078739 -647.169800119123 -0.000000087278 -647.169800218828 -0.000000099705 -647.169800220638 -0.000000001809 -647.169800220683 -0.000000000045 -647.169800220692 -0.000000000008 -647.169800220702 -0.000000000010 -647.169800221 12 6.441079066995e+02 -2.910078058803e+03 9.241694277440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 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 -24.302092 -24.301913 -24.301361 -10.150134 -9.943937 -9.931577 -9.924610 -9.913882 -9.913385 -9.912120 -9.911083 -9.898292 -1.186785 -1.110518 -1.109151 -0.794553 -0.747720 -0.702990 -0.673818 -0.627131 -0.602124 -0.551909 -0.536381 -0.517308 -0.513347 -0.482178 -0.458665 -0.434462 -0.412332 -0.390671 -0.387784 -0.385765 -0.379879 -0.377541 -0.370545 -0.354373 -0.353260 -0.348398 -0.342259 -0.341106 -0.317076 -0.309945 -0.305326 -0.232571 -0.224622 -0.049780 -0.044647 0.033809 0.041776 0.045890 0.077923 0.088470 0.094119 0.109716 0.129563 0.132955 0.137313 0.147302 0.149485 0.157061 0.164322 0.175382 0.190678 0.209215 0.237930 0.241399 0.246139 0.257689 0.271515 0.287426 0.292631 0.306435 0.312981 0.319487 0.325454 0.342506 0.361785 0.364615 0.379879 0.388609 0.398920 0.407257 0.417269 0.421342 0.434705 0.439753 0.482618 0.484916 0.499395 0.538000 0.558028 0.617751 0.632164 0.636238 0.688892 0.734044 0.747528 0.768596 0.786621 0.795223 0.865347 0.890366 0.900908 0.908250 0.916303 0.952426 0.955380 0.961687 0.984079 1.028577 1.040373 1.061002 1.083747 1.102219 1.105652 1.129828 1.153791 1.182592 1.224866 1.250399 1.305078 1.321544 1.458484 1.829544 1.835377 2.107466 22.236575 22.346086 22.534299 22.545775 22.609015 22.624706 22.661209 22.684373 22.778756 52.919079 52.924443 53.032018 37.166944 37.166945 37.166997 15.966268 15.954296 15.955798 15.956441 15.955533 15.955202 15.953992 15.955233 15.956011 3.297832 3.875663 3.878216 1.497764 1.637635 1.561919 1.837515 1.501203 2.513262 1.507624 1.662060 2.605699 2.522241 1.634666 1.189823 1.316485 1.460203 2.030474 3.051135 2.483228 1.238404 1.428344 1.285650 2.873746 2.797616 2.786029 3.400446 1.531028 1.154481 1.567303 1.420186 1.201412 1.195004 1.450235 1.431374 2.829501 3.000547 4.077674 1.563913 1.292596 1.062944 1.592436 1.175799 1.176986 1.346502 1.361563 1.248027 1.427040 1.210318 0.952022 1.326182 0.968733 1.090163 1.386384 1.315411 1.274368 1.603537 1.467039 1.553530 1.704582 2.049445 1.825717 1.575040 1.647077 1.982942 2.092832 1.670749 1.895493 1.778424 1.950035 1.795298 1.887196 1.965989 2.245868 1.934579 1.750460 1.782846 2.329015 2.050274 3.256961 2.237019 2.228768 2.196878 2.562751 2.746207 3.184908 2.515950 3.278672 3.025849 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0.257915 0.239897 0.239051 0.234747 0.228257 0.229839 0.224403 0.237356 0.00000 -1.08810338e+00 5.78743000e-02 7.17996432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7657 0.1471 1.8250 3.3168 -71.7596 -63.8690 -70.8841 2.4671 5.8760 -0.9089 -2.9221 4.9686 -2.0465 2.4671 5.8760 -0.9089 -32.6967 10.6015 -2.4763 -2.0382 3.3372 -5.4565 13.4953 -2.6454 0.8857 3.9443 -2164.3107 -576.2420 -217.1405 -17.7589 14.1723 -31.9588 -8.6923 -8.4836 -2.1190 -443.8268 -400.9414 -138.6016 -4.9088 8.6170 -4.3613 0 -647.1698002 5.546E-9 1.222E-4 -2.172475,3.6940232,-1.5215481,1.8342278,4.3686448,-0.6757156 C01 [X(C9H9F3)] -1.0881034 0.0578743 0.7179964 @ -0.000056429 -0.000206491 -0.000100444 0.000403838 -0.000046034 0.000250979 -0.000000815 0.000116391 -0.000097504 -0.000122997 0.000059116 -0.000022982 0.000364416 -0.000055665 -0.000264862 -0.000031082 -0.000070626 0.000046663 0.000150809 0.000051634 -0.000009722 0.000034278 0.000047040 0.000102696 -0.000448509 0.000141280 -0.000048809 -0.000055784 0.000011397 -0.000029990 0.000004428 -0.000031702 -0.000053640 -0.000185473 -0.000097067 -0.000023134 -0.000037998 0.000106159 0.000125826 -0.000047669 -0.000060976 0.000094796 -0.000030971 0.000090942 0.000005327 -0.000031332 -0.000060939 0.000004973 0.000048951 -0.000001544 0.000022418 -0.000016452 -0.000029366 -0.000012510 0.000004319 0.000039397 -0.000072047 0.000075464 -0.000060132 0.000033802 -0.000020991 0.000057186 0.000048166 165.09150959999994 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285367 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.09150959999994 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8314.inp" -scrdir="/scratch/" chk=000285367-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 000285367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000438 0.000120 0.145147 0.037551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.984753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.6309104085 138 324 138 45 45 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 21 21 21 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 0 165.09150959999994 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267447 0.000000 2.268521 2.267688 0.000000 3.017165 3.796641 3.012586 0.000000 2.451742 2.431085 2.452667 1.522770 0.000000 3.285306 4.633073 4.035694 1.414276 2.548639 0.000000 4.455348 5.969534 5.043516 2.471062 3.862756 1.418532 0.000000 4.062687 4.639803 3.303240 1.417000 2.549991 2.444152 2.849593 0.000000 1.415122 1.420499 1.414687 2.550470 1.524106 3.392633 4.653299 3.407002 0.000000 5.206703 6.519941 5.203786 2.828661 4.351420 2.434672 1.417537 2.449192 5.154656 0.000000 5.046835 5.960967 4.460011 2.447482 3.844693 2.813405 2.461496 1.410930 4.648432 1.413776 0.000000 5.304280 7.046646 6.301224 3.859566 5.097395 2.550969 1.518685 4.368215 5.790901 2.558283 3.858528 0.000000 2.687352 2.625837 3.359157 2.180541 1.104141 2.710189 4.106302 3.416574 2.119507 4.859309 4.589539 5.118499 0.000000 3.359151 2.623525 2.694461 2.179022 1.104005 3.418368 4.614419 2.702197 2.120547 4.862028 4.089284 5.944781 1.782206 0.000000 3.053777 4.497856 4.374128 2.174873 2.746077 1.097947 2.175970 3.437344 3.439675 3.429671 3.911340 2.747076 2.505234 3.741492 0.000000 4.419101 4.519374 3.102946 2.182101 2.756660 3.439209 3.945827 1.096249 3.473016 3.442977 2.178673 5.464428 3.744624 2.502232 4.344306 0.000000 6.198035 7.596771 6.193378 3.925303 5.448067 3.430609 2.177208 3.440357 6.217636 1.096653 2.177561 2.764334 5.936107 5.937672 4.338085 4.345472 0.000000 5.957547 6.732663 5.060597 3.440191 4.723175 3.908980 3.450932 2.174994 5.463467 2.177854 1.095580 4.734666 5.541054 4.794484 5.006918 2.507277 2.504596 0.000000 5.631477 7.229780 6.806691 4.195463 5.263736 2.841017 2.181517 4.884209 6.095428 3.326387 4.534567 1.105983 5.062509 6.095135 2.741324 5.961600 3.587488 5.448660 0.000000 6.282048 8.022643 7.094954 4.648987 6.001520 3.468826 2.179610 4.886199 6.720325 2.665111 4.075655 1.103488 6.105158 6.773487 3.815997 5.962780 2.410343 4.759486 1.785752 0.000000 5.019329 6.988966 6.260889 4.234467 5.334252 2.908691 2.177913 4.871244 5.755868 3.256535 4.477047 1.106606 5.342311 6.293160 2.870722 5.945357 3.479765 5.368706 1.779330 1.783980 0.000000 C9H9F3 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 0 165.09150959999994 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,9,1,2,3/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:21FFFC3CC3C3C3CC3C3CHHHHHHHHH/rB:;;;s4;s4;s6;s4;s1s2s3s5;s7;s8s10;s7;s5;s5;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8002441 0.5153110 0.4475124 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= 4095 NPrTT= 21189 LenC2= 3824 LenP2D= 13446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.45D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -646.936304734550 -646.981633401023 -0.045328666473 -647.153288664016 -0.171655262993 -647.166228767283 -0.012940103266 -647.168981543026 -0.002752775743 -647.169760467694 -0.000778924668 -647.169779331852 -0.000018864157 -647.169780149847 -0.000000817996 -647.169802333011 -0.000022183164 -647.169802565732 -0.000000232722 -647.169802503030 0.000000062702 -647.169802598182 -0.000000095152 -647.169802599313 -0.000000001131 -647.169802599369 -0.000000000056 -647.169802599384 -0.000000000015 -647.169802599 15 6.441079101729e+02 -2.910078041752e+03 9.241694185712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 1.83D+02 6.31D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 4.24D+01 8.58D-01. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 2.95D-01 7.56D-02. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 1.53D-04 3.17D-03. 43 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 1.33D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 1.29D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 5.40D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.074 4.836 103.797 14.851 -4.609 60.509 199.570 7.746 204.581 35.891 -14.245 98.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT625.300S 2018-03-29T02:03:25.000+02:00 -24.30209 -24.30191 -24.30136 -10.15013 -9.94394 -9.93158 -9.92461 -9.91388 -9.91339 -9.91212 -9.91108 -9.89829 -1.18678 -1.11052 -1.10915 -0.79455 -0.74772 -0.70299 -0.67382 -0.62713 -0.60212 -0.55191 -0.53638 -0.51731 -0.51335 -0.48218 -0.45866 -0.43446 -0.41233 -0.39067 -0.38778 -0.38576 -0.37988 -0.37754 -0.37055 -0.35437 -0.35326 -0.34840 -0.34226 -0.34111 -0.31708 -0.30995 -0.30533 -0.23257 -0.22462 -0.04978 -0.04465 0.03381 0.04177 0.04589 0.07792 0.08846 0.09412 0.10972 0.12956 0.13296 0.13731 0.14730 0.14949 0.15706 0.16432 0.17539 0.19068 0.20922 0.23793 0.24140 0.24615 0.25769 0.27152 0.28742 0.29263 0.30644 0.31298 0.31948 0.32546 0.34251 0.36178 0.36461 0.37988 0.38861 0.39891 0.40723 0.41727 0.42134 0.43471 0.43975 0.48262 0.48491 0.49939 0.53800 0.55803 0.61775 0.63217 0.63624 0.68891 0.73404 0.74752 0.76859 0.78662 0.79522 0.86535 0.89036 0.90090 0.90825 0.91631 0.95243 0.95537 0.96169 0.98407 1.02857 1.04038 1.06100 1.08375 1.10222 1.10565 1.12982 1.15378 1.18259 1.22486 1.25040 1.30508 1.32154 1.45848 1.82955 1.83538 2.10747 22.23658 22.34609 22.53430 22.54577 22.60901 22.62471 22.66121 22.68437 22.77876 52.91908 52.92444 53.03202 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 F F F C C C C C C C C C H H H H H H H H H -0.162973 -0.172259 -0.161876 0.461331 -0.674124 -0.496846 0.448074 -0.381530 0.426647 -0.419933 -0.208583 -0.807610 0.258211 0.257925 0.239898 0.239051 0.234743 0.228257 0.229840 0.224402 0.237356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F C C C C C C C C C -0.162973 -0.172259 -0.161876 0.461331 -0.157988 -0.256948 0.448074 -0.142479 0.426647 -0.185191 0.019674 -0.116012 0.00000 -1.08730101e+00 9.02758129e-02 7.15849329e-01 1.17074105e+02 4.83560957e+00 1.03797141e+02 1.48505185e+01 -4.60907860e+00 6.05094720e+01 -10.7782 -8.3845 -0.0010 -0.0006 -0.0005 3.9450 13.7213 23.9170 54.7248 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 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 12.9640 23.6272 54.7134 79.1185 202.9039 223.5453 231.7488 283.4865 327.2828 397.3729 430.1576 450.7559 465.9085 510.4119 517.3745 562.6809 630.5501 700.0860 740.9729 757.0376 803.2098 873.0543 897.5104 914.5808 921.9963 984.1672 988.2173 997.1220 1021.3305 1026.5025 1050.1194 1103.8892 1167.5935 1187.1565 1201.2068 1244.0912 1262.1389 1315.7912 1339.3422 1381.4498 1399.9311 1435.5722 1449.6831 1470.9058 1474.2916 1487.8244 1603.1511 1621.2451 2977.6266 3026.9884 3056.4448 3085.4069 3088.2339 3115.7210 3123.1892 3133.6832 3157.6727 5.6350 1.0334 7.3270 6.8312 3.4620 4.3660 4.7094 10.3493 3.0588 2.2345 3.0356 10.0420 6.9019 4.7951 5.0171 5.9838 6.3622 2.5010 3.2325 4.3546 1.7626 2.6383 1.3396 1.6337 2.2941 1.3769 3.3903 2.1060 7.3841 1.9170 1.5689 1.6158 1.6441 1.1150 5.9036 1.4784 2.9389 1.2608 1.6351 5.9289 1.2579 2.4897 1.0927 1.0562 1.4331 1.7625 5.8392 6.2639 1.0374 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