Gaussian 09 GINC-KIMIK2024 CBGUSER 000068035 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 83.0406032 0 1 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15588.inp" -scrdir="/scratch/" chk=000068035.chk nprocshared=4 mem=7GB #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 000068035 1 2 3 4 5 6 7 8 9 10 11 12 13 19 16 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 3 4 4 4 5 5 5 6 6 4 5 7 8 6 9 10 11 12 13 1.3407 1.2227 1.5251 1.5223 1.0963 1.0961 1.504 1.0954 1.0948 1.0947 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 11 11 12 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 112.5604 110.0251 108.9749 108.9858 109.0291 107.1125 112.6169 110.0484 109.7877 108.3945 107.5637 108.3055 110.9586 110.0337 111.6761 107.9686 108.3584 107.7123 116.9545 118.5079 124.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 9 9 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 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 6 6 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 62.4137 -58.6458 -177.7643 -59.3474 179.5932 60.4746 -176.5086 62.4319 -56.6866 57.502 176.9278 -63.5076 179.851 -60.7232 58.8414 -63.5448 55.8811 175.4457 30.4882 -152.7557 152.4876 -30.7563 -90.6121 86.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1256 LenP2D= 4894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00336 0.00470 0.03547 0.04031 0.04827 0.04911 0.05241 0.05502 0.05603 0.08503 0.08926 0.12257 0.13028 0.14377 0.15954 0.16021 0.16200 0.20115 0.22089 0.26212 0.29728 0.31376 0.32956 0.33693 0.34091 0.34156 0.34270 0.34304 0.34338 0.35208 0.37721 0.97955 RFO step: Lambda=-9.26073564D-09. 1 2 0.00067817 0.00000029 0.00000039 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.75240 2.31151 2.94232 2.91570 2.08802 2.09063 2.84883 2.08544 2.09079 2.08967 2.08710 2.08929 1.97507 1.90123 1.87338 1.92456 1.91749 1.86844 1.96386 1.93112 1.90392 1.88355 1.88309 1.89663 1.94261 1.93081 1.94697 1.88284 1.88050 1.87734 2.07236 1.91333 2.29749 1.07432 -1.03418 -3.11974 -1.07300 3.10169 1.01612 -3.09037 1.08432 -1.00124 0.99290 3.08601 -1.10814 3.12726 -1.06281 1.02622 -1.10056 0.99255 3.08159 1.06851 -2.06718 -3.07911 0.06839 -1.03266 2.11483 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00013 -0.00002 0.00002 -0.00004 -0.00006 -0.00001 0.00002 -0.00004 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00006 -0.00006 0.00009 0.00000 0.00004 -0.00007 -0.00004 -0.00002 -0.00001 0.00007 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00006 -0.00008 0.00053 0.00056 0.00056 0.00052 0.00055 0.00055 0.00058 0.00061 0.00061 0.00018 0.00018 0.00023 0.00021 0.00021 0.00026 0.00018 0.00018 0.00022 0.00037 0.00026 0.00038 0.00026 0.00029 0.00018 0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00017 -0.00007 -0.00003 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 0.00009 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00006 -0.00002 0.00008 0.00005 0.00010 0.00013 0.00014 0.00019 0.00022 0.00010 0.00015 0.00018 0.00042 0.00042 0.00041 0.00039 0.00039 0.00039 0.00025 0.00025 0.00024 0.00054 0.00068 0.00046 0.00060 0.00052 0.00066 0.00004 -0.00004 -0.00011 -0.00005 0.00001 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 0.00008 0.00017 -0.00006 0.00002 -0.00013 0.00006 -0.00005 0.00003 -0.00006 0.00004 -0.00002 -0.00002 0.00006 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00059 0.00066 0.00069 0.00066 0.00074 0.00077 0.00068 0.00076 0.00079 0.00060 0.00060 0.00064 0.00060 0.00060 0.00064 0.00042 0.00042 0.00046 0.00091 0.00093 0.00084 0.00086 0.00081 0.00083 2.75244 2.31147 2.94221 2.91564 2.08803 2.09061 2.84877 2.08544 2.09077 2.08965 2.08707 2.08927 1.97500 1.90131 1.87354 1.92450 1.91751 1.86832 1.96392 1.93107 1.90395 1.88349 1.88313 1.89661 1.94259 1.93087 1.94698 1.88282 1.88047 1.87733 2.07232 1.91337 2.29748 1.07490 -1.03352 -3.11905 -1.07234 3.10242 1.01689 -3.08968 1.08508 -1.00045 0.99351 3.08661 -1.10749 3.12786 -1.06221 1.02686 -1.10013 0.99298 3.08205 1.06942 -2.06625 -3.07826 0.06925 -1.03185 2.11567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.002255 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.135943e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 3 4 4 4 5 5 5 6 6 4 5 7 8 6 9 10 11 12 13 1.4565 1.2232 1.557 1.5429 1.1049 1.1063 1.5075 1.1036 1.1064 1.1058 1.1044 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 11 11 12 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 113.1631 108.9326 107.3367 110.2692 109.8641 107.0538 112.5211 110.645 109.0867 107.9195 107.8929 108.6686 111.3035 110.6275 111.5529 107.879 107.7447 107.5634 118.7372 109.6257 131.6363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 3 3 9 9 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 1 2 1 2 1 61.5539 -59.2542 -178.7481 -61.4783 177.7136 58.2197 -177.0649 62.1269 -57.367 56.8892 176.8155 -63.4916 179.1789 -60.8948 58.7981 -63.0572 56.8691 176.562 61.221 -118.4407 -176.4197 3.9186 -59.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.0406032 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 2.185960 0.000000 2.822441 3.641842 0.000000 2.446240 2.416199 1.525068 0.000000 3.215250 3.996766 1.522289 2.534677 0.000000 1.340681 1.222676 2.520299 1.503975 3.052648 0.000000 2.584693 3.989499 1.096305 2.161659 2.145959 2.770376 0.000000 3.873181 4.503590 1.096072 2.148081 2.146342 3.453296 1.763636 0.000000 3.292135 2.599039 2.161259 1.095377 2.775435 2.121674 3.069146 2.497978 0.000000 2.936899 2.888923 2.157493 1.094765 3.475705 2.110489 2.496835 2.456527 1.775288 0.000000 3.894759 4.114002 2.169779 2.779624 1.094716 3.404907 3.065057 2.516630 2.570698 3.771814 0.000000 4.009997 5.054995 2.158192 3.478056 1.094793 4.056049 2.483996 2.453504 3.761637 4.296497 1.770997 0.000000 2.659586 3.618014 2.178241 2.836786 1.094086 2.773685 2.496013 3.069745 3.184488 3.835020 1.774793 1.767605 0.000000 6.0554223 2.3742975 2.1409552 -9.89066 -1.16752 -0.98960 -0.75402 -0.66414 -0.57181 -0.54529 -0.47270 -0.46566 -0.42681 -0.41338 -0.39700 -0.37269 -0.34638 -0.33406 -0.32039 -0.31286 -0.30756 -0.24966 -0.06957 0.06081 0.09815 0.10425 0.12370 0.13613 0.14668 0.15316 0.17508 0.17827 0.19040 0.21236 0.24521 0.25890 0.26864 0.28365 0.29468 0.31995 0.34428 0.37409 0.39020 0.40604 0.44435 0.46593 0.51060 0.62864 0.66433 0.72106 0.77645 0.83948 0.88635 0.91069 0.92373 0.95002 1.00352 1.02657 1.08009 1.09452 1.11201 1.15927 1.22026 1.33900 1.58841 1.87350 22.34512 22.51350 22.60068 22.64648 41.49631 52.93992 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 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 -24.30380 -18.78174 -10.06583 -9.93179 -9.91073 -9.89066 -1.16752 -0.98960 -0.75402 -0.66414 -0.57181 -0.54529 -0.47270 -0.46566 -0.42681 -0.41338 -0.39700 -0.37269 -0.34638 -0.33406 -0.32039 -0.31286 -0.30756 -0.24966 -0.06957 0.06081 0.09815 0.10425 0.12370 0.13613 0.14668 0.15316 0.17508 0.17827 0.19040 0.21236 0.24521 0.25890 0.26864 0.28365 0.29468 0.31995 0.34428 0.37409 0.39020 0.40604 0.44435 0.46593 0.51060 0.62864 0.66433 0.72106 0.77645 0.83948 0.88635 0.91069 0.92373 0.95002 1.00352 1.02657 1.08009 1.09452 1.11201 1.15927 1.22026 1.33900 1.58841 1.87350 22.34512 22.51350 22.60068 22.64648 41.49631 52.93992 0.57955 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.13301 0.04105 0.01396 -0.01309 0.03285 0.03990 0.00766 0.00161 0.00537 -0.00005 0.00068 -0.00117 -0.00074 0.00014 -0.00057 0.00000 -0.00045 -0.01001 0.00067 0.03660 -0.00696 0.01227 -0.02434 -0.01080 0.00381 0.00171 0.00687 -0.01678 -0.02035 0.00308 -0.01131 -0.00959 0.00619 -0.00465 0.01264 -0.00383 -0.00657 0.01281 0.00679 0.00737 -0.00403 -0.00025 0.00924 0.00702 0.01033 0.00635 -0.01075 0.00120 -0.00744 0.00619 0.00266 0.00930 0.00400 0.00203 0.00794 0.00124 -0.00433 -0.00412 0.00531 0.00895 0.03141 0.14801 0.00059 -0.00083 -0.00056 -0.00039 -0.00488 -1.73504 0.46069 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.17635 0.05459 0.01869 -0.01756 0.04389 0.05318 0.01000 0.00211 0.00712 -0.00006 0.00085 -0.00155 -0.00095 0.00022 -0.00071 0.00001 -0.00066 -0.01321 0.00081 0.04882 -0.00947 0.01630 -0.03252 -0.01457 0.00529 0.00226 0.00933 -0.02241 -0.02747 0.00457 -0.01520 -0.01258 0.00828 -0.00605 0.01736 -0.00330 -0.00931 0.01623 0.00884 0.00919 -0.00496 -0.00023 0.01138 0.00903 0.01346 0.00899 -0.01517 0.00251 -0.00975 0.00995 0.00471 0.01492 0.00523 0.00244 0.01202 0.00208 -0.00670 -0.00559 0.00886 0.01486 0.05201 0.24297 0.00034 -0.00019 -0.00009 -0.00002 0.00360 1.88550 0.00655 -0.00012 0.00047 -0.00002 -0.00007 0.00003 0.52364 -0.16439 -0.05858 0.05572 -0.13621 -0.16262 -0.02715 -0.00594 -0.02138 0.00051 -0.00051 0.00530 0.00210 -0.00132 0.00063 -0.00012 0.00347 0.03529 -0.00043 -0.14302 0.03216 -0.04616 0.09646 0.04674 -0.02117 -0.00617 -0.03113 0.06713 0.08905 -0.02487 0.04844 0.03175 -0.02484 0.01384 -0.06378 -0.03550 0.04048 -0.02814 -0.01919 -0.01047 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0.29010 -0.12939 -0.01881 0.01555 0.01584 -0.01166 -0.00531 -0.00326 -0.00110 -0.00024 -0.00014 0.00136 0.00099 0.00011 0.00358 -0.00102 -0.00581 -0.00261 0.00824 0.02775 -0.01866 0.01198 -0.01751 0.00541 0.04912 -0.08052 -0.05458 0.02428 0.09999 -0.08554 0.10776 -0.03636 0.00970 0.05085 0.44900 -0.23856 0.24149 1.05100 -0.84428 -0.17317 -0.31413 1.25632 -0.02966 0.89239 0.69983 -0.49325 -0.20694 0.05302 0.29575 0.40203 -0.74656 0.99460 -0.34631 -0.85488 -0.22593 0.62789 0.32754 -0.38292 -0.62696 -0.09033 -0.40418 -0.64620 -0.69996 0.15110 -0.44870 0.82503 0.74633 0.02553 -0.86607 0.32789 1.88987 1.36721 0.37900 -0.89925 0.35247 0.23204 0.18519 -0.09419 -0.07475 0.08144 0.09539 0.00718 0.02437 0.00005 0.00000 -0.00019 -0.00009 -0.00025 -0.00048 -0.00021 0.00162 0.03835 0.08413 0.08988 -0.05859 -0.00818 -0.00343 0.07905 0.06267 0.12235 -0.03054 -0.11013 -0.02416 0.15780 0.06821 0.12129 -0.02128 -0.01651 -0.00471 -0.04544 -0.01925 -0.02155 -0.01697 0.06022 0.08570 -0.05405 0.04762 0.07160 -0.07790 -0.08446 0.08144 -0.02160 -0.01998 -0.00018 0.01021 0.02339 0.03137 -0.02354 -0.01992 0.05588 0.04448 -0.04514 -0.14692 -0.03643 -0.27755 -0.08192 0.11545 -0.09498 -0.06698 -0.13506 0.02665 0.28868 -0.04767 0.73371 0.31651 0.11111 -1.09254 0.42361 0.23821 -0.06768 -0.09314 0.01493 0.01851 -0.01497 -0.00524 0.00061 -0.00513 -0.00020 0.00030 0.00041 -0.00028 0.00036 0.00417 0.00767 -0.01183 -0.00200 0.01078 0.02299 -0.02061 -0.01540 0.00948 0.04988 0.03647 0.03900 -0.01590 -0.07635 -0.03516 0.13606 0.07228 0.08093 -0.02209 0.03500 0.33062 -0.73340 0.01665 0.06677 0.06995 0.62936 1.35050 0.11061 0.42254 0.70553 -1.35893 -0.59680 0.42942 0.29263 -0.67108 -0.04605 0.18687 -0.17263 0.37148 0.79988 -0.48432 0.67288 0.47462 -0.34805 -0.26080 -0.15330 -0.20624 -0.29010 -0.98999 0.39913 -0.20712 1.02809 0.07702 0.11901 -0.03075 -1.60846 -0.63915 -0.23456 2.17935 -0.02457 0.07116 -0.12072 0.28200 -0.03897 -0.08908 0.13224 0.08452 -0.02644 0.02003 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13098 0.86130 1.02936 0.89623 1.42026 1.17201 1.34380 0.49272 0.32374 0.47140 1.13253 0.85914 0.98204 0.83577 1.09876 1.27160 1.01268 0.24922 0.43186 0.31417 1.17424 0.81433 0.72491 0.59984 0.86932 0.91152 0.90109 0.10685 0.15077 0.12060 1.17421 0.81425 0.73278 0.61752 0.86312 0.89843 0.94798 0.07038 0.14929 0.22648 1.17420 0.81439 0.72610 0.67329 0.92807 0.91829 0.88279 0.22245 0.19661 0.14257 1.17468 0.81388 0.82178 0.22925 0.89796 0.76658 0.75166 0.08993 0.07853 0.12531 0.51595 0.25900 0.51774 0.26478 0.50955 0.23724 0.51023 0.23211 0.51453 0.27265 0.51452 0.25938 0.51512 0.25140 -3.1565 1.2289 -1.0872 3.5575 -40.8009 -35.7965 -35.3295 -0.4749 -2.2335 -1.5237 -3.4919 1.5125 1.9795 -0.4749 -2.2335 -1.5237 3.4022 -0.6079 -3.7855 3.5563 -3.4118 -6.5264 5.6962 0.0470 -0.5713 -2.2580 -513.1181 -152.7513 -115.9519 -7.3667 -3.6228 -5.9989 4.7648 4.5723 6.2036 -109.5156 -105.7089 -42.5181 -0.5716 1.7163 -3.1972 0 0 0 0 0 0 0 0 0 0 0 0 0 83.0406032 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 2.308848 0.000000 2.962271 3.558553 0.000000 2.422613 2.493830 1.557011 0.000000 3.660386 3.718117 1.542919 2.587433 0.000000 1.456508 1.223196 2.548538 1.507534 3.095892 0.000000 2.630838 3.928070 1.104935 2.182097 2.186936 2.802925 0.000000 3.927052 4.474487 1.106315 2.162130 2.182784 3.473280 1.778146 0.000000 3.364272 2.664080 2.203131 1.103567 2.845834 2.124681 3.102738 2.518158 0.000000 2.640077 3.164984 2.185182 1.106397 3.528507 2.126424 2.494118 2.464388 1.795448 0.000000 4.344056 3.825065 2.200711 2.835172 1.105805 3.441288 3.112601 2.560803 2.647061 3.837877 0.000000 4.456800 4.778663 2.191131 3.542117 1.104445 4.112596 2.541407 2.510359 3.841489 4.358440 1.786757 0.000000 3.254659 3.238338 2.203698 2.890328 1.105603 2.820036 2.542632 3.111528 3.256138 3.888441 1.786166 1.783004 0.000000 5.3004781 2.3102825 2.1163044 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1255 LenP2D= 4873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -331.100317416657 -331.156982767361 -0.056665350703 -331.213343872607 -0.056361105246 -330.889050402763 0.324293469844 -331.282319639949 -0.393269237187 -331.298518291577 -0.016198651628 -331.305069936241 -0.006551644664 -331.305155147266 -0.000085211026 -331.305158613837 -0.000003466571 -331.305236695325 -0.000078081487 -331.305236690458 0.000000004866 -331.305236713287 -0.000000022829 -331.305236722328 -0.000000009040 -331.305236724253 -0.000000001926 -331.305236724316 -0.000000000062 -331.305236724322 -0.000000000006 -331.305236724 16 3.301558752913e+02 -1.263331316135e+03 3.592469428173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24185987e+00 4.83497467e-01 -4.27718692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 9 8 6 6 6 6 1 1 1 1 1 1 1 -0.015815337 -0.055488888 -0.027544033 0.018875857 0.009114853 0.014714592 -0.005539853 -0.000903931 -0.004114504 -0.007831761 -0.011318958 -0.003258736 -0.004029204 -0.001538954 0.002383421 0.012741678 0.054046398 0.020240238 0.000350157 -0.002711159 -0.005903381 -0.004007560 0.004583119 -0.003171547 0.004113520 0.003697564 0.002994385 0.003337861 0.005263910 -0.006190488 -0.000839767 0.003852243 0.006389640 -0.005593618 -0.003452771 0.000965878 0.004238027 -0.005143424 0.002494534 0.055488888 0.015078318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -331.315761920522 -331.315780059413 -0.000018138891 -331.315779971954 0.000000087459 -331.315780140237 -0.000000168283 -331.315780189108 -0.000000048871 -331.315780192692 -0.000000003584 -331.315780192840 -0.000000000147 -331.315780192859 -0.000000000019 -331.315780192860 -0.000000000001 -331.315780193 9 3.297347259601e+02 -1.252227872169e+03 3.540468283510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 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 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 -24.275267 -18.804046 -10.069119 -9.939346 -9.921426 -9.897426 -1.102422 -1.001003 -0.748943 -0.663821 -0.569606 -0.523173 -0.459955 -0.441464 -0.432367 -0.401791 -0.385973 -0.373724 -0.330494 -0.328801 -0.323862 -0.318867 -0.310118 -0.266641 -0.081377 0.037765 0.092419 0.096100 0.104955 0.131344 0.134628 0.147025 0.163136 0.166786 0.185216 0.195725 0.238769 0.259984 0.268224 0.283084 0.289169 0.312558 0.344997 0.361574 0.376723 0.408551 0.432692 0.456298 0.497642 0.627583 0.650988 0.727489 0.762823 0.841672 0.894476 0.907923 0.926104 0.964317 0.990821 1.027258 1.066417 1.083608 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13105 0.86129 1.02815 0.91827 1.38923 1.24669 1.26053 0.50895 0.42955 0.44064 1.13258 0.85907 0.98823 0.83532 1.10156 1.18973 1.07617 0.30097 0.40507 0.26884 1.17431 0.81434 0.72616 0.61971 0.84550 0.90689 0.89672 0.10570 0.15655 0.12144 1.17426 0.81426 0.73155 0.63634 0.84946 0.89025 0.94726 0.07027 0.13959 0.21035 1.17424 0.81441 0.72485 0.68477 0.92151 0.91373 0.87259 0.22118 0.20182 0.13875 1.17486 0.81380 0.82448 0.27461 0.83581 0.75075 0.76619 0.11125 0.10689 0.07471 0.51141 0.25533 0.51332 0.26919 0.50761 0.25862 0.50511 0.24440 0.50974 0.27684 0.51024 0.26520 0.51048 0.25848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O C C C C H H H H H H H -0.214364 -0.157539 -0.367318 -0.463583 -0.667862 0.266660 0.233258 0.217489 0.233767 0.250485 0.213416 0.224554 0.231038 0.00000 -1.17926564e+00 7.23504099e-01 -3.28595846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9974 1.8390 -0.8352 3.6144 -38.7001 -35.0236 -37.6181 1.3958 -1.6399 -1.9502 -1.5862 2.0903 -0.5042 1.3958 -1.6399 -1.9502 8.7642 -0.4665 -3.6251 4.5401 0.3332 -4.9744 2.0380 1.1145 0.3347 -2.1220 -486.6196 -131.1984 -167.8770 9.0588 4.6340 3.6384 2.6885 9.8539 1.8189 -102.6105 -115.7084 -47.5679 -1.5588 4.8729 1.0437 0 -331.3157802 2.439E-9 1.467E-5 -1.1792781,1.5541216,-0.3748436,1.0377082,-1.2192235,-1.4499628 C01 [X(C4H7F1O1)] -1.1792656 0.7235041 -0.3285958 @ 0.000011092 -0.000007735 -0.000000724 -0.000023503 -0.000001704 -0.000029317 0.000031060 0.000042910 0.000008469 -0.000008210 -0.000038816 0.000006350 0.000000714 0.000000260 -0.000013189 0.000000287 0.000025405 0.000025907 -0.000011907 -0.000002949 0.000003506 -0.000001022 -0.000017752 -0.000005457 0.000000790 -0.000003820 0.000000045 -0.000001924 0.000002767 0.000007017 -0.000004045 -0.000004100 -0.000006385 0.000009699 -0.000000571 0.000002629 -0.000003031 0.000006105 0.000001148 83.0406032 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000068035 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H7FO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 83.0406032 0 1 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16137.inp" -scrdir="/scratch/" chk=000068035-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068035 1 2 3 4 5 6 7 8 9 10 11 12 13 19 16 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 (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| 0.000189 0.000051 0.012123 0.003969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.085825e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 237.1305234896 74 172 74 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 83.0406032 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 2.308848 0.000000 2.962272 3.558553 0.000000 2.422614 2.493830 1.557011 0.000000 3.660386 3.718117 1.542919 2.587433 0.000000 1.456508 1.223196 2.548538 1.507535 3.095891 0.000000 2.630839 3.928070 1.104935 2.182097 2.186936 2.802925 0.000000 3.927053 4.474487 1.106315 2.162130 2.182784 3.473281 1.778146 0.000000 3.364272 2.664079 2.203131 1.103566 2.845834 2.124681 3.102737 2.518158 0.000000 2.640077 3.164985 2.185182 1.106397 3.528507 2.126424 2.494117 2.464388 1.795448 0.000000 4.344056 3.825064 2.200711 2.835172 1.105805 3.441288 3.112602 2.560803 2.647061 3.837877 0.000000 4.456801 4.778663 2.191132 3.542118 1.104445 4.112597 2.541408 2.510359 3.841490 4.358440 1.786757 0.000000 3.254660 3.238338 2.203698 2.890328 1.105603 2.820036 2.542633 3.111528 3.256138 3.888440 1.786166 1.783004 0.000000 C4H7FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 83.0406032 AuxInfo=1/0/N:5,3,4,6,1,2/CRV:4.3,6.1/rA:13FO1CCCC3HHHHHHH/rB:;;s3;s3;s1s2s4;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 5.3004770 2.3102824 2.1163042 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= 1275 NPrTT= 6475 LenC2= 1255 LenP2D= 4873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -331.128832867684 -331.181003503298 -0.052170635615 -331.211209450034 -0.030205946735 -330.939362526071 0.271846923962 -331.299523653059 -0.360161126988 -331.314762685871 -0.015239032813 -331.315732695963 -0.000970010092 -331.315761891210 -0.000029195246 -331.315765030281 -0.000003139071 -331.315739618191 0.000025412089 -331.315739562400 0.000000055792 -331.315739658209 -0.000000095809 -331.315739668506 -0.000000010297 -331.315739670119 -0.000000001613 -331.315739670150 -0.000000000031 -331.315739670155 -0.000000000005 -331.315739670157 -0.000000000002 -331.315739670 17 3.297348987373e+02 -1.252228077445e+03 3.540469155481e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 939524096 MDV= 935636381 LenX= 935636381 LenY= 935630464 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4761331. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.86D-15 2.38D-09 XBig12= 5.46D+01 2.87D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.86D-15 2.38D-09 XBig12= 1.75D+01 8.49D-01. 39 vectors produced by pass 2 Test12= 2.86D-15 2.38D-09 XBig12= 1.44D-01 6.57D-02. 39 vectors produced by pass 3 Test12= 2.86D-15 2.38D-09 XBig12= 3.43D-05 9.82D-04. 18 vectors produced by pass 4 Test12= 2.86D-15 2.38D-09 XBig12= 1.83D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 2.86D-15 2.38D-09 XBig12= 4.72D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 48.641 -3.743 46.732 0.637 0.591 40.770 70.982 -13.036 89.680 3.738 6.455 63.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT148.600S Thu Jun 1 17:07:10 2017 -24.27526 -18.80405 -10.06912 -9.93934 -9.92142 -9.89742 -1.10242 -1.00100 -0.74894 -0.66382 -0.56960 -0.52317 -0.45995 -0.44146 -0.43236 -0.40179 -0.38597 -0.37372 -0.33049 -0.32880 -0.32386 -0.31887 -0.31012 -0.26664 -0.08138 0.03777 0.09242 0.09611 0.10497 0.13137 0.13463 0.14703 0.16313 0.16679 0.18522 0.19572 0.23877 0.25999 0.26823 0.28309 0.28920 0.31258 0.34501 0.36158 0.37673 0.40857 0.43270 0.45631 0.49764 0.62759 0.65099 0.72751 0.76285 0.84168 0.89448 0.90794 0.92613 0.96432 0.99082 1.02727 1.06642 1.08361 1.11371 1.13093 1.20024 1.30148 1.60242 1.82260 22.33864 22.51599 22.59255 22.62506 41.47458 52.93380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O C C C C H H H H H H H -0.214364 -0.157534 -0.367175 -0.463508 -0.667887 0.266631 0.233195 0.217452 0.233729 0.250464 0.213408 0.224557 0.231033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 F O C C C C -0.214364 -0.157534 0.083472 0.020685 0.001111 0.266631 0.00000 1.18727235e+00 -3.41603753e-01 7.04087577e-01 4.86412039e+01 -3.74276527e+00 4.67316303e+01 6.36669061e-01 5.90756424e-01 4.07696338e+01 -30.2872 -19.9232 -17.5454 -0.0011 -0.0009 0.0008 34.1903 90.0077 182.3319 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 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 31.4765 89.9013 182.3210 255.2874 359.2616 409.2587 519.3084 637.0349 705.1206 797.5284 857.1810 896.6993 990.7166 1076.5998 1085.5289 1146.2622 1224.3542 1255.8952 1320.1042 1343.6002 1398.1395 1445.8501 1467.8903 1479.8726 1482.8524 1766.8494 2981.0546 3002.5315 3013.4655 3054.3547 3079.7571 3083.2902 3092.3700 5.3219 2.6839 1.7223 1.4770 2.2127 3.2056 8.0091 3.1334 3.9210 1.4815 2.6521 1.4455 2.1826 1.6175 3.0179 2.2365 1.3257 1.2479 1.2366 1.4015 1.2126 1.0977 1.0714 1.0519 1.0468 12.0188 1.0361 1.0606 1.0608 1.1006 1.1021 1.0995 1.1012 0.0031 0.0128 0.0337 0.0567 0.1683 0.3163 1.2726 0.7492 1.1486 0.5552 1.1481 0.6848 1.2622 1.1046 2.0953 1.7313 1.1709 1.1597 1.2697 1.4906 1.3966 1.3520 1.3602 1.3573 1.3562 22.1061 5.4251 5.6336 5.6755 6.0495 6.1589 6.1585 6.2045 0.0752 1.5238 1.7233 0.4730 1.1494 1.0386 13.6757 2.5784 33.5594 59.4734 6.1285 4.2747 72.0546 4.9032 15.2021 58.2686 29.8251 5.7361 3.6345 2.0172 14.7556 13.8952 4.9692 11.3126 14.4128 241.8926 20.9964 24.4679 14.6131 0.3237 20.0274 36.8601 45.6752 9 8 6 6 6 6 1 1 1 1 1 1 1 -0.24 -0.13 0.17 0.23 0.08 -0.18 0.02 0.04 -0.10 0.00 -0.13 -0.05 0.03 0.21 0.15 0.02 -0.05 -0.03 0.03 0.17 -0.28 0.01 -0.11 -0.16 -0.01 -0.21 0.05 0.04 -0.22 -0.18 0.03 0.07 0.34 0.03 0.31 0.11 0.04 0.39 0.21 0.04 0.03 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