Gaussian 09 GINC-KIMIK2072 CBGUSER 000265390 EM64L-G09RevD.01 5-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 135.04410959999998 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6803.inp" -scrdir="/scratch/" chk=000265390.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 000265390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1 1 0 2 0 0 0 0 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 (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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 8 15 6 7 8 7 10 11 12 13 9 14 1.3382 1.3467 1.3368 1.4299 0.9806 1.4945 1.4953 1.4646 1.5142 1.0948 1.0946 1.0938 1.0945 1.5647 1.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 7 7 10 5 5 6 6 12 4 4 4 5 5 9 1 1 1 2 2 3 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 8 8 10 11 10 11 11 12 13 12 13 13 5 9 14 9 14 14 2 3 8 3 8 8 112.566 120.332 119.2812 114.7309 120.5845 120.9109 119.6671 111.983 120.5268 114.6975 119.5792 120.8084 112.1795 109.5013 107.7487 110.374 109.6819 109.155 110.3615 103.8761 104.8401 115.1804 103.9956 111.7744 115.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 8 8 6 6 6 7 7 7 10 10 11 11 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 5 9 14 10 11 12 13 4 9 14 4 9 14 12 13 12 13 1 2 3 1 2 3 1 2 3 165.2966 -75.4611 45.1082 138.5082 -0.1656 1.9569 -136.9435 34.7957 -83.2474 155.726 -36.6146 -154.6577 84.3156 -147.5322 0.0189 -0.0543 147.4968 -179.5181 62.2417 -56.655 -60.3909 -178.6311 62.4722 59.9048 -58.3354 -177.2322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2133 LenP2D= 7898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.74D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00375 0.00830 0.02279 0.03409 0.03502 0.04239 0.04636 0.05514 0.05883 0.07676 0.07806 0.08672 0.09436 0.12189 0.14594 0.15744 0.16260 0.17569 0.17874 0.20256 0.24546 0.24988 0.26826 0.27274 0.29855 0.30853 0.31647 0.34180 0.34281 0.34292 0.34382 0.35775 0.36180 0.39158 0.50403 0.51755 0.55100 0.57916 RFO step: Lambda=-2.63277258D-07. 1 2 0.00024448 0.00000006 0.00000011 0.00000010 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 2.65376 2.70248 2.65047 2.79014 1.87358 2.84316 2.83977 2.72892 2.88325 2.06649 2.06792 2.07056 2.06714 2.93044 2.09526 1.92703 2.09193 2.07935 1.99312 2.05273 2.09560 2.04093 2.02990 2.05350 2.00109 2.03268 2.09664 2.02937 1.95996 1.90376 1.93118 1.90545 1.89771 1.86314 1.85724 1.88025 1.96329 1.86245 1.90453 1.98896 3.09755 -1.07099 0.97353 2.43026 -0.04054 0.07033 -2.41198 0.54330 -1.57038 2.68631 -0.70126 -2.81493 1.44175 -2.61769 -0.01041 0.00539 2.61267 2.94445 0.88756 -1.19198 -1.19119 3.03510 0.95556 0.85726 -1.19963 3.00402 -0.00014 0.00015 0.00028 -0.00014 -0.00001 0.00004 0.00003 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00036 -0.00034 0.00000 -0.00005 -0.00006 0.00009 -0.00023 0.00003 0.00001 0.00002 0.00002 0.00008 0.00002 0.00009 -0.00007 0.00002 0.00016 0.00018 0.00011 0.00022 -0.00042 0.00016 0.00005 0.00021 0.00011 -0.00034 0.00016 0.00005 0.00008 -0.00005 -0.00009 -0.00016 -0.00006 -0.00014 0.00036 -0.00014 -0.00001 -0.00004 -0.00102 -0.00095 -0.00106 -0.00010 0.00017 -0.00032 0.00000 0.00051 0.00038 0.00065 0.00061 0.00048 0.00075 0.00027 0.00014 -0.00002 -0.00015 -0.00030 -0.00043 -0.00022 -0.00011 -0.00024 -0.00003 -0.00033 -0.00047 -0.00026 -0.00028 0.00028 0.00034 -0.00025 -0.00002 0.00014 0.00013 0.00015 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00017 0.00007 0.00012 0.00007 -0.00011 0.00013 -0.00007 -0.00003 -0.00021 0.00012 0.00005 0.00005 -0.00023 -0.00006 0.00013 0.00011 0.00012 0.00016 -0.00016 0.00000 -0.00025 -0.00001 -0.00003 -0.00012 -0.00007 0.00009 0.00014 0.00160 0.00156 0.00141 0.00027 -0.00002 0.00039 0.00001 -0.00057 -0.00068 -0.00030 -0.00048 -0.00059 -0.00020 0.00037 0.00008 0.00016 -0.00012 0.00035 0.00038 0.00032 0.00046 0.00049 0.00043 0.00024 0.00027 0.00021 -0.00028 0.00038 0.00070 -0.00059 -0.00002 0.00009 0.00007 0.00024 -0.00024 0.00002 0.00002 0.00001 0.00003 -0.00009 0.00009 0.00021 0.00000 -0.00008 0.00029 0.00011 0.00008 0.00002 -0.00029 0.00021 0.00010 -0.00001 0.00005 -0.00021 0.00027 0.00017 0.00024 -0.00021 -0.00009 -0.00041 -0.00007 -0.00017 0.00024 -0.00021 0.00008 0.00010 0.00059 0.00061 0.00035 0.00017 0.00015 0.00007 0.00001 -0.00006 -0.00030 0.00035 0.00013 -0.00011 0.00055 0.00063 0.00022 0.00014 -0.00027 0.00005 -0.00005 0.00009 0.00036 0.00025 0.00040 -0.00009 -0.00019 -0.00005 2.65347 2.70286 2.65118 2.78955 1.87356 2.84325 2.83984 2.72916 2.88301 2.06651 2.06794 2.07058 2.06717 2.93034 2.09534 1.92724 2.09192 2.07927 1.99341 2.05284 2.09568 2.04095 2.02960 2.05371 2.00119 2.03266 2.09669 2.02916 1.96023 1.90393 1.93142 1.90524 1.89762 1.86273 1.85717 1.88008 1.96353 1.86224 1.90461 1.98906 3.09813 -1.07039 0.97388 2.43043 -0.04039 0.07040 -2.41196 0.54323 -1.57068 2.68666 -0.70113 -2.81504 1.44230 -2.61706 -0.01019 0.00553 2.61240 2.94450 0.88751 -1.19188 -1.19083 3.03535 0.95596 0.85718 -1.19982 3.00397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000049 0.000694 0.000244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.512583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 8 15 6 7 8 7 10 11 12 13 9 14 1.4043 1.4301 1.4026 1.4765 0.9915 1.5045 1.5027 1.4441 1.5258 1.0935 1.0943 1.0957 1.0939 1.5507 1.1088 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 6 7 5 5 7 7 10 5 5 6 6 12 4 4 4 5 5 9 1 1 1 2 2 3 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 8 8 10 11 10 11 11 12 13 12 13 13 5 9 14 9 14 14 2 3 8 3 8 8 110.4107 119.8585 119.1382 114.1973 117.613 120.069 116.9368 116.3045 117.657 114.6539 116.4638 120.1286 116.2746 112.2974 109.0773 110.6485 109.1741 108.7307 106.75 106.4119 107.7305 112.4883 106.7103 109.1215 113.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 8 8 6 6 6 7 7 7 10 10 11 11 4 4 4 5 5 5 14 14 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 5 9 14 10 11 12 13 4 9 14 4 9 14 12 13 12 13 1 2 3 1 2 3 1 2 177.4763 -61.3635 55.779 139.2435 -2.3226 4.0298 -138.196 31.1285 -89.976 153.914 -40.1791 -161.2837 82.6063 -149.9828 -0.5965 0.3087 149.695 168.7046 50.8534 -68.2954 -68.2502 173.8986 54.7498 49.1176 -68.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.04410959999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.113931 0.000000 2.119923 2.114607 0.000000 3.636430 2.843046 2.859683 0.000000 2.936127 3.668152 2.965209 2.363852 0.000000 3.914877 4.510062 3.183682 2.810181 1.494476 0.000000 4.428732 4.918837 4.181152 2.800372 1.495275 1.514195 0.000000 2.453695 2.413566 2.461965 1.429857 1.464618 2.566969 2.554055 0.000000 1.338152 1.346725 1.336819 2.420084 2.477307 3.306029 3.841758 1.564696 0.000000 4.207166 5.171066 3.582871 3.851060 2.191097 1.094762 2.279126 3.423069 3.878782 0.000000 4.240377 4.401691 2.952106 2.563538 2.257493 1.094599 2.265317 2.809556 3.368957 1.814881 0.000000 5.031894 5.096059 4.615135 2.543358 2.256909 2.263667 1.093769 2.787677 4.231325 3.184446 2.595891 0.000000 5.016325 5.783817 5.062594 3.838671 2.191244 2.277830 1.094547 3.405960 4.659649 2.637172 3.184804 1.816111 0.000000 2.768993 2.704423 3.394515 2.102216 2.116906 3.460178 3.020589 1.121653 2.219839 4.284306 3.838094 3.136373 3.659471 0.000000 3.985027 2.694811 3.312692 0.980569 3.226721 3.789878 3.683651 2.020419 2.752433 4.822690 3.489606 3.287270 4.677342 2.325264 0.000000 2.9295844 1.1742917 1.0670708 -10.15005 -10.02617 -9.93692 -9.93460 -1.24617 -1.13961 -1.13707 -0.98901 -0.89665 -0.72834 -0.63488 -0.57607 -0.57004 -0.54399 -0.53767 -0.52812 -0.48976 -0.46978 -0.42821 -0.40756 -0.40531 -0.37928 -0.36644 -0.36368 -0.34573 -0.33744 -0.32916 -0.31087 -0.30621 -0.26334 -0.21047 0.01225 0.03682 0.05600 0.06616 0.08778 0.09491 0.10641 0.13848 0.14028 0.15443 0.16946 0.18539 0.22251 0.22762 0.23153 0.25792 0.26159 0.28858 0.30080 0.31702 0.33984 0.34490 0.36676 0.38249 0.39911 0.42575 0.45409 0.49167 0.57762 0.63588 0.66800 0.67969 0.74335 0.77375 0.78302 0.78788 0.84232 0.85280 0.88844 0.90724 0.93181 0.95820 0.98185 1.00359 1.08548 1.10801 1.11675 1.12396 1.17442 1.18072 1.20918 1.25649 1.39266 1.67608 1.86631 1.89461 2.11592 22.26130 22.44098 22.49058 22.58795 31.48495 41.46978 52.93878 52.94655 53.03281 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 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 -24.30858 -24.30621 -24.30257 -18.79532 -14.02214 -10.15005 -10.02617 -9.93692 -9.93460 -1.24617 -1.13961 -1.13707 -0.98901 -0.89665 -0.72834 -0.63488 -0.57607 -0.57004 -0.54399 -0.53767 -0.52812 -0.48976 -0.46978 -0.42821 -0.40756 -0.40531 -0.37928 -0.36644 -0.36368 -0.34573 -0.33744 -0.32916 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F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13095 0.86128 1.03018 0.89013 1.36906 1.20898 1.36913 0.45999 0.34663 0.46118 1.13095 0.86130 1.02799 0.89237 1.20839 1.35446 1.38622 0.35839 0.45743 0.47469 1.13095 0.86128 1.03011 0.88941 1.41080 1.33209 1.20532 0.48212 0.43582 0.34645 1.13229 0.85953 0.94070 0.90067 1.18392 1.04566 1.23757 0.43788 0.27146 0.42964 1.15966 0.83050 0.86258 0.78976 0.85173 1.13190 0.96754 -0.00615 0.36120 0.17248 1.17429 0.81435 0.75247 0.59961 0.81753 0.94710 0.88393 0.12658 0.18493 0.09702 1.17429 0.81435 0.75200 0.59541 0.79168 0.95464 0.90187 0.09806 0.19466 0.12188 1.17447 0.81415 0.75552 0.58365 0.85060 0.77483 0.90679 0.09121 0.08866 0.19777 1.17470 0.81385 0.83936 0.17915 0.83459 0.71522 0.81027 0.08742 0.08913 0.07614 0.51491 0.24579 0.50942 0.23102 0.51023 0.24246 0.51540 0.24554 0.50643 0.23110 0.48455 0.14442 1.5856 -0.8229 2.7375 3.2688 -51.0949 -53.2636 -46.7424 1.5756 -3.0259 -1.0548 -0.7280 -2.8966 3.6246 1.5756 -3.0259 -1.0548 -6.7954 1.4783 6.2486 -8.9417 8.3275 0.2513 -6.3163 -0.5433 5.2552 2.7324 -834.9945 -212.5387 -243.3172 -28.9413 -45.8414 -36.7164 4.3380 -64.1849 -0.3545 -170.8711 -168.9639 -67.3235 9.0042 -25.1286 -9.0997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.04410959999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.269823 0.000000 2.266927 2.272848 0.000000 3.713325 2.766051 3.006978 0.000000 2.965977 3.683561 2.866539 2.425552 0.000000 4.088238 4.529221 3.147475 2.845678 1.504538 0.000000 4.451784 4.928634 4.157736 2.886990 1.502740 1.525752 0.000000 2.458196 2.429567 2.477576 1.476479 1.444081 2.551936 2.541042 0.000000 1.404308 1.430093 1.402570 2.466051 2.441536 3.339090 3.836620 1.550720 0.000000 4.411095 5.203583 3.468966 3.879951 2.192758 1.093539 2.279407 3.404990 3.901063 0.000000 4.456042 4.372418 3.029798 2.500649 2.233231 1.094294 2.244571 2.745652 3.419216 1.858462 0.000000 5.000839 5.035700 4.619301 2.575929 2.233239 2.240189 1.095695 2.731129 4.193924 3.166834 2.509763 0.000000 4.987447 5.799615 4.976541 3.934144 2.196863 2.280348 1.093885 3.396479 4.627317 2.622748 3.169900 1.859644 0.000000 2.608274 2.716968 3.379158 2.136331 2.083997 3.429948 2.980083 1.108762 2.150611 4.254017 3.751723 3.058081 3.631649 0.000000 3.910847 2.428335 3.351876 0.991456 3.278238 3.817332 3.826572 2.045486 2.670325 4.826249 3.413524 3.429764 4.841277 2.398735 0.000000 2.7116816 1.1631153 1.0539218 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2127 LenP2D= 7855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.83D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -584.669468446825 -584.675529550993 -0.006061104168 -584.824684899129 -0.149155348136 -584.827313324674 -0.002628425545 -584.829774551227 -0.002461226552 -584.829924934551 -0.000150383324 -584.829933309956 -0.000008375405 -584.829934159122 -0.000000849166 -584.829915222049 0.000018937073 -584.829915316392 -0.000000094343 -584.829915311614 0.000000004778 -584.829915323523 -0.000000011909 -584.829915323759 -0.000000000236 -584.829915323776 -0.000000000017 -584.829915323772 0.000000000004 -584.829915324 15 5.830074887141e+02 -2.410918882630e+03 7.281825918288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780721. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23822230e-01 -3.23742038e-01 1.07699853e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 8 7 6 6 6 6 1 1 1 1 1 1 -0.010963402 0.068036762 -0.014108700 -0.048694890 -0.035805843 0.044380178 0.035019190 -0.038226771 -0.048571795 0.007361261 -0.021051994 0.005166596 -0.014623389 0.004698558 0.002731137 0.003747360 -0.004832688 -0.010972911 0.007738223 0.006261070 0.006824903 0.006876047 0.013172424 -0.006315157 0.026787667 0.013371823 0.024190375 0.000305282 0.003752954 0.001498821 -0.002233590 -0.001439008 0.006240978 -0.004452218 -0.005439326 -0.001880528 -0.000243482 0.001888570 -0.003411214 -0.001066005 -0.000054796 -0.010662377 -0.005558053 -0.004331737 0.004889693 0.068036762 0.020412484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.849831511651 -584.849851938096 -0.000020426445 -584.849851780865 0.000000157231 -584.849852244220 -0.000000463355 -584.849852255256 -0.000000011035 -584.849852259392 -0.000000004136 -584.849852259421 -0.000000000030 -584.849852259435 -0.000000000014 -584.849852259433 0.000000000002 -584.849852259 9 5.823931644257e+02 -2.392718029228e+03 7.195208038990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780398. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 -24.313538 -24.313478 -24.312148 -18.794012 -14.027418 -10.156688 -10.026181 -9.941067 -9.937938 -1.199124 -1.123660 -1.120385 -0.972026 -0.898575 -0.736855 -0.637981 -0.571274 -0.568326 -0.532599 -0.525029 -0.517775 -0.477488 -0.467135 -0.433231 -0.398377 -0.397637 -0.375113 -0.371131 -0.366636 -0.352693 -0.345019 -0.328097 -0.311517 -0.308768 -0.259806 -0.218403 -0.004055 0.018456 0.035365 0.046535 0.057240 0.077211 0.087611 0.110733 0.127368 0.149263 0.153934 0.171435 0.205189 0.213619 0.231463 0.253896 0.259154 0.285881 0.296477 0.312955 0.335612 0.347203 0.363630 0.379367 0.396604 0.417116 0.462062 0.493300 0.572297 0.637624 0.670231 0.688746 0.732379 0.756926 0.774335 0.780701 0.855273 0.863434 0.890528 0.907735 0.920577 0.956707 0.980889 1.001800 1.079507 1.099451 1.100794 1.115344 1.145204 1.172096 1.226169 1.244274 1.389642 1.676607 1.844425 1.857837 2.130698 22.252496 22.440798 22.498114 22.582010 31.480794 41.469802 52.915929 52.921533 53.032035 37.166612 37.167194 37.166597 29.118184 22.047626 15.965067 15.959652 15.957593 15.957346 3.295378 3.871043 3.873603 2.400149 1.955793 1.940886 2.555123 1.401657 2.083278 2.344728 2.491356 2.095419 1.713582 1.509732 1.211303 3.119395 3.103924 2.923160 3.111875 3.293071 3.482076 1.131255 2.247047 1.738315 1.646849 2.326686 1.824030 2.701074 2.664315 3.802919 1.987176 2.186927 1.986500 1.326140 1.829142 1.466026 1.839584 2.060923 2.058000 1.643758 1.365504 1.353911 1.820023 1.729425 1.444108 1.145556 1.705909 1.874829 2.220766 2.635501 2.836762 1.373044 1.914144 1.867253 2.316972 2.137492 2.454036 2.674072 2.394259 3.247961 2.917723 2.880658 2.869839 3.001100 3.064954 3.070763 2.963698 3.026364 3.291981 3.251013 3.158069 3.283436 2.885035 2.735336 3.225067 3.073835 3.179310 2.836048 2.858629 4.254412 4.886118 6.292636 6.310490 6.441948 57.398045 57.401782 57.395326 57.378982 80.073930 105.850438 135.438794 135.437669 135.434050 5.823931644257D+02 PT397.600S Mon Mar 5 06:33:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N C C C C H H H H H H -0.127516 -0.152188 -0.124363 -0.439321 -0.121199 -0.397803 -0.398870 -0.237657 0.380173 0.239300 0.259565 0.247318 0.239061 0.262467 0.371033 0.00000 -10.15669 -10.02618 -9.94107 -9.93794 -1.19912 -1.12366 -1.12038 -0.97203 -0.89858 -0.73685 -0.63798 -0.57127 -0.56833 -0.53260 -0.52503 -0.51777 -0.47749 -0.46714 -0.43323 -0.39838 -0.39764 -0.37511 -0.37113 -0.36664 -0.35269 -0.34502 -0.32810 -0.31152 -0.30877 -0.25981 -0.21840 -0.00406 0.01846 0.03537 0.04654 0.05724 0.07721 0.08761 0.11073 0.12737 0.14926 0.15393 0.17144 0.20519 0.21362 0.23146 0.25390 0.25915 0.28588 0.29648 0.31295 0.33561 0.34720 0.36363 0.37937 0.39660 0.41712 0.46206 0.49330 0.57230 0.63762 0.67023 0.68875 0.73238 0.75693 0.77434 0.78070 0.85527 0.86343 0.89053 0.90774 0.92058 0.95671 0.98089 1.00180 1.07951 1.09945 1.10079 1.11534 1.14520 1.17210 1.22617 1.24427 1.38964 1.67661 1.84442 1.85784 2.13070 22.25250 22.44080 22.49811 22.58201 31.48079 41.46980 52.91593 52.92153 53.03204 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 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 -24.31354 -24.31348 -24.31215 -18.79401 -14.02742 -10.15669 -10.02618 -9.94107 -9.93794 -1.19912 -1.12366 -1.12038 -0.97203 -0.89858 -0.73685 -0.63798 -0.57127 -0.56833 -0.53260 -0.52503 -0.51777 -0.47749 -0.46714 -0.43323 -0.39838 -0.39764 -0.37511 -0.37113 -0.36664 -0.35269 -0.34502 -0.32810 -0.31152 -0.30877 -0.25981 -0.21840 -0.00406 0.01846 0.03537 0.04654 0.05724 0.07721 0.08761 0.11073 0.12737 0.14926 0.15393 0.17144 0.20519 0.21362 0.23146 0.25390 0.25915 0.28588 0.29648 0.31295 0.33561 0.34720 0.36363 0.37937 0.39660 0.41712 0.46206 0.49330 0.57230 0.63762 0.67023 0.68875 0.73238 0.75693 0.77434 0.78070 0.85527 0.86343 0.89053 0.90774 0.92058 0.95671 0.98089 1.00180 1.07951 1.09945 1.10079 1.11534 1.14520 1.17210 1.22617 1.24427 1.38964 1.67661 1.84442 1.85784 2.13070 22.25250 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0.00174 -0.06038 -0.00258 0.04723 -0.00488 -0.05084 -0.45022 -0.38629 0.34562 0.76079 0.92097 0.03312 -0.10892 -0.38699 0.14324 -0.15103 0.61662 0.58123 -0.21228 -0.24550 -0.15152 -0.00582 -0.05565 0.12669 0.09293 0.16076 0.05306 0.48219 0.11892 0.10169 -0.28771 -0.26374 -0.11109 -0.22662 -0.14422 -0.10159 0.33084 -0.39160 -0.17443 0.69639 -0.04888 0.31567 0.47215 -1.14309 -1.24143 0.46797 0.03388 -0.19989 0.79178 -0.24204 -0.03215 0.24135 -0.04799 -0.13093 -0.35093 0.03748 -0.00662 0.10021 -0.32777 0.08426 0.09891 -0.04806 0.05834 -0.01052 -0.02840 -0.00656 -0.00452 -0.02766 -0.03116 -0.00926 -0.00259 -0.00800 1 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13104 0.86122 1.03310 0.90751 1.35731 1.15448 1.39713 0.46043 0.35867 0.48723 1.13103 0.86125 1.03012 0.91154 1.23749 1.30767 1.36263 0.40801 0.45289 0.48414 1.13103 0.86123 1.03272 0.90801 1.39539 1.35108 1.16378 0.48465 0.46652 0.35226 1.13236 0.85947 0.94377 0.91569 1.14219 1.02718 1.26813 0.40971 0.28735 0.46848 1.15966 0.83050 0.86249 0.79124 0.85829 1.11488 0.97951 -0.00701 0.34046 0.19083 1.17432 0.81432 0.75342 0.60760 0.80927 0.93903 0.88961 0.12544 0.18122 0.10912 1.17431 0.81434 0.75236 0.60352 0.78555 0.95183 0.90143 0.09849 0.19405 0.12406 1.17448 0.81411 0.75812 0.56817 0.84965 0.78063 0.90351 0.07983 0.10755 0.17327 1.17496 0.81376 0.83595 0.24589 0.81118 0.67992 0.77236 0.08639 0.08400 0.07513 0.51448 0.23920 0.50889 0.22594 0.50951 0.23940 0.51461 0.23973 0.51061 0.21957 0.47932 0.14985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N C C C C H H H H H H -0.148124 -0.186774 -0.146679 -0.454328 -0.120862 -0.403350 -0.399913 -0.209332 0.420462 0.246321 0.265172 0.251092 0.245666 0.269815 0.370834 0.00000 6.60143105e-01 -2.28186879e-01 8.97052753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6779 -0.5800 2.2801 2.8897 -50.6134 -53.0465 -48.3195 2.1964 -3.0372 -0.3225 0.0464 -2.3867 2.3403 2.1964 -3.0372 -0.3225 -6.4594 1.4223 1.7953 -8.5650 8.5811 -1.0660 -7.4721 1.2519 3.8422 3.5052 -840.1110 -225.5967 -249.2293 -24.0981 -40.6001 -30.2221 8.4092 -57.7914 6.1938 -173.4295 -169.6987 -72.4455 9.0810 -23.2894 -6.9626 0 -584.8498523 4.503E-9 9.343E-5 0.034484,-1.7744635,1.7399795,1.6329421,-2.2581194,-0.2398026 C01 [X(C4H6F3N1O1)] 0.6601431 -0.2281869 0.8970528 @ 0.000048288 -0.000133770 0.000011374 -0.000121056 -0.000084850 0.000036973 0.000045086 -0.000124399 -0.000249919 -0.000067395 0.000135278 -0.000027310 -0.000046595 0.000074949 -0.000052016 0.000034712 0.000013201 -0.000010701 0.000014488 0.000001361 0.000011167 0.000040920 -0.000236529 0.000061945 0.000042752 0.000341825 0.000223020 0.000010512 -0.000017534 -0.000001712 0.000000684 -0.000002358 0.000016503 0.000005439 -0.000004216 -0.000009921 0.000003528 0.000002858 -0.000008926 -0.000030738 0.000034675 -0.000004753 0.000019376 -0.000000492 0.000004276 135.04410959999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265390 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.04410959999998 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5447.inp" -scrdir="/scratch/" chk=000265390-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 000265390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1 1 0 2 0 0 0 0 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 (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| 0.000401 0.000111 0.020393 0.008153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.244585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.9542288268 102 240 102 36 36 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.04410959999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.269822 0.000000 2.266927 2.272848 0.000000 3.713324 2.766050 3.006977 0.000000 2.965977 3.683562 2.866539 2.425552 0.000000 4.088239 4.529221 3.147475 2.845677 1.504538 0.000000 4.451784 4.928634 4.157736 2.886989 1.502740 1.525752 0.000000 2.458196 2.429567 2.477575 1.476479 1.444082 2.551936 2.541042 0.000000 1.404308 1.430093 1.402570 2.466051 2.441537 3.339090 3.836620 1.550720 0.000000 4.411094 5.203583 3.468966 3.879951 2.192757 1.093539 2.279407 3.404990 3.901063 0.000000 4.456043 4.372419 3.029798 2.500650 2.233231 1.094293 2.244571 2.745652 3.419217 1.858461 0.000000 5.000839 5.035700 4.619301 2.575929 2.233239 2.240188 1.095694 2.731128 4.193923 3.166834 2.509763 0.000000 4.987447 5.799615 4.976541 3.934144 2.196863 2.280348 1.093885 3.396479 4.627316 2.622748 3.169900 1.859644 0.000000 2.608274 2.716967 3.379158 2.136331 2.083998 3.429948 2.980082 1.108762 2.150610 4.254016 3.751723 3.058081 3.631649 0.000000 3.910847 2.428335 3.351875 0.991456 3.278239 3.817332 3.826571 2.045486 2.670325 4.826249 3.413525 3.429764 4.841277 2.398735 0.000000 C4H6F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.04410959999998 AuxInfo=1/0/N:6,7,8,9,1,2,3,5,4/E:(1,2)(5,6,7)/rA:15FFFONCCCCHHHHHH/rB:;;;;s5;s5s6;s4s5;s1s2s3s8;s6;s6;s7;s7;s8;s4;/rC:;;;;;;;;;;;;;;; 2.7116820 1.1631154 1.0539219 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= 2211 NPrTT= 11532 LenC2= 2127 LenP2D= 7855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.83D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -584.679679959547 -584.659999226084 0.019680733464 -584.842584268417 -0.182585042333 -584.846712079663 -0.004127811246 -584.849453870831 -0.002741791169 -584.849740463365 -0.000286592534 -584.849751689175 -0.000011225809 -584.849854108201 -0.000102419026 -584.849853983518 0.000000124682 -584.849854277312 -0.000000293793 -584.849854284971 -0.000000007659 -584.849854287331 -0.000000002360 -584.849854287434 -0.000000000104 -584.849854287440 -0.000000000005 -584.849854287436 0.000000000003 -584.849854287 15 5.823931006432e+02 -2.392717969212e+03 7.195207854543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14780566. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14772337. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.95D-15 2.08D-09 XBig12= 5.18D+01 2.37D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.95D-15 2.08D-09 XBig12= 1.33D+01 5.61D-01. 45 vectors produced by pass 2 Test12= 4.95D-15 2.08D-09 XBig12= 1.72D-01 5.53D-02. 45 vectors produced by pass 3 Test12= 4.95D-15 2.08D-09 XBig12= 7.57D-05 1.24D-03. 31 vectors produced by pass 4 Test12= 4.95D-15 2.08D-09 XBig12= 6.74D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 4.95D-15 2.08D-09 XBig12= 6.99D-13 9.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 215 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.525 -5.554 52.654 0.661 -1.320 48.970 87.224 -8.110 88.118 3.203 0.419 84.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT261.700S Mon Mar 5 06:35:14 2018 -24.31356 -24.31348 -24.31216 -18.79401 -14.02741 -10.15669 -10.02618 -9.94106 -9.93793 -1.19913 -1.12367 -1.12039 -0.97202 -0.89857 -0.73685 -0.63798 -0.57127 -0.56833 -0.53260 -0.52503 -0.51778 -0.47749 -0.46713 -0.43322 -0.39838 -0.39764 -0.37512 -0.37113 -0.36665 -0.35270 -0.34502 -0.32810 -0.31151 -0.30876 -0.25980 -0.21840 -0.00406 0.01846 0.03536 0.04654 0.05725 0.07722 0.08762 0.11073 0.12738 0.14927 0.15394 0.17144 0.20520 0.21362 0.23148 0.25388 0.25916 0.28588 0.29651 0.31297 0.33561 0.34721 0.36364 0.37938 0.39659 0.41709 0.46205 0.49330 0.57229 0.63763 0.67024 0.68877 0.73236 0.75692 0.77434 0.78071 0.85527 0.86343 0.89052 0.90774 0.92059 0.95669 0.98089 1.00179 1.07949 1.09945 1.10080 1.11534 1.14520 1.17209 1.22616 1.24428 1.38964 1.67657 1.84442 1.85788 2.13070 22.25249 22.44080 22.49811 22.58202 31.48081 41.46980 52.91592 52.92153 53.03203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N C C C C H H H H H H -0.148125 -0.186777 -0.146667 -0.454328 -0.120836 -0.403428 -0.399738 -0.209434 0.420504 0.246328 0.265183 0.251050 0.245611 0.269809 0.370847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F F O N C C C C -0.148125 -0.186777 -0.146667 -0.083481 -0.120836 0.108083 0.096923 0.060375 0.420504 0.00000 7.72042005e-01 7.88356201e-01 -2.73899130e-01 6.05251809e+01 -5.55381879e+00 5.26540690e+01 6.60678146e-01 -1.32000909e+00 4.89703704e+01 -10.0070 -0.0009 -0.0008 0.0003 4.1486 7.9297 60.5617 95.7067 154.2333 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 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 60.5101 95.6790 154.2331 220.5840 249.5457 269.3684 298.3713 333.5307 364.7266 455.3240 498.0923 547.7931 624.7541 740.3367 783.4272 815.1946 847.1741 911.2588 985.5321 1004.7524 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