Gaussian 09 GINC-KIMIK2033 CBGUSER 000034036 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.06490959999996 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2001.inp" -scrdir="/scratch/" chk=000034036.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 000034036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 0 0 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 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 1 2 3 4 4 5 6 7 7 7 9 9 9 11 12 12 12 8 8 8 7 11 11 10 8 9 10 13 14 15 12 16 17 18 1.3526 1.3521 1.3519 1.4283 1.3647 1.2236 1.1605 1.5224 1.5288 1.4733 1.0938 1.0973 1.0963 1.4986 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 8 8 9 1 1 1 2 2 3 7 7 7 13 13 14 4 4 5 11 11 11 16 16 17 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 11 8 9 10 9 10 10 2 3 7 3 7 7 13 14 15 14 15 15 5 12 12 16 17 18 17 18 18 115.5508 107.3433 108.4555 109.2974 110.8443 110.4311 110.386 107.3491 107.376 111.1804 107.5991 111.5151 111.5989 114.5976 110.5869 111.0591 105.2347 107.2625 107.7168 126.305 109.642 124.053 109.8209 109.8069 109.3596 110.6653 108.574 108.5809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 6 6 10 10 7 7 5 5 -1 -2 180.0258 estimate D2E/DX2|estimate D2E/DX2 180.0068 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 11 11 11 7 7 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 9 10 5 12 1 2 3 1 2 3 1 2 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 179.7894 -60.3948 59.9993 -0.0042 179.9803 -59.0609 60.7077 -178.92 -177.3408 -57.5722 62.8001 60.0031 179.7717 -59.856 76.5565 -164.7146 -45.1787 -165.8409 -47.112 72.4238 -43.1586 75.5703 -164.8939 60.9141 -60.9923 179.9609 -119.101 118.9926 -0.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3372 LenP2D= 11998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.60D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00466 0.00568 0.01428 0.02866 0.04263 0.05610 0.05810 0.05890 0.06350 0.07112 0.07397 0.07418 0.07699 0.08332 0.08759 0.11098 0.15544 0.15821 0.16039 0.16076 0.16161 0.16535 0.18938 0.21050 0.23172 0.24967 0.25019 0.25485 0.26025 0.26390 0.29728 0.31539 0.32902 0.33979 0.34085 0.34301 0.34440 0.34508 0.34750 0.35499 0.44727 0.47516 0.50843 0.54258 0.54358 0.92003 1.24087 RFO step: Lambda=-1.46109341D-07. 1 2 3 0.00150717 0.00000247 0.00000000 0.00000244 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64582 2.65432 2.66872 2.81700 2.69368 2.34913 2.25055 2.95193 2.91703 2.80171 2.07692 2.08385 2.08286 2.84874 2.08542 2.08549 2.07686 2.06306 1.77774 1.95797 1.94254 1.92675 1.89721 1.95321 1.88055 1.87609 1.96773 1.87068 1.94201 1.92286 1.91101 1.92178 1.90693 1.90266 1.91684 1.90460 2.14219 1.90337 2.23762 1.92021 1.92441 1.91100 1.87139 1.91749 1.91907 3.16787 3.12374 3.03964 -1.18328 1.02045 0.01648 -3.12201 -1.02521 1.08991 -3.12100 -3.10772 -0.99259 1.07968 1.02688 -3.14118 -1.06891 1.20270 -2.98879 -0.89725 -3.11085 -1.01916 1.07237 -0.99523 1.09646 -3.09519 1.04597 -1.01458 -3.12821 -2.09229 2.13033 0.01671 0.00009 -0.00001 0.00009 0.00001 -0.00002 0.00003 0.00006 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00004 0.00001 0.00003 0.00003 0.00005 0.00002 0.00002 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00017 -0.00006 0.00007 0.00007 -0.00007 -0.00008 0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00006 -0.00004 -0.00004 0.00012 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00004 0.00004 -0.00003 0.00005 0.00004 0.00006 0.00014 0.00005 -0.00004 0.00014 0.00013 -0.00018 0.00009 0.00008 0.00006 0.00008 0.00007 0.00005 0.00012 0.00010 0.00009 -0.00004 0.00005 0.00002 -0.00011 -0.00003 -0.00006 -0.00023 -0.00015 -0.00018 0.00012 0.00022 0.00017 -0.00021 -0.00011 -0.00016 0.00007 -0.00012 0.00019 -0.00001 0.00007 -0.00002 0.00009 0.00016 -0.00005 0.00004 0.00006 -0.00006 -0.00005 0.00008 -0.00001 -0.00010 0.00005 0.00012 0.00000 -0.00002 0.00025 0.00012 -0.00027 -0.00008 -0.00007 -0.00017 0.00011 -0.00010 0.00009 0.00012 -0.00009 0.00010 -0.00001 0.00006 -0.00008 0.00001 -0.00011 -0.00001 0.00011 -0.00035 -0.00001 0.00014 0.00012 -0.00015 0.00025 0.00015 -0.00009 -0.00116 -0.00104 -0.00096 0.00067 0.00088 0.00012 0.00018 0.00019 0.00009 0.00015 0.00016 0.00029 0.00035 0.00036 0.00046 0.00054 0.00062 0.00052 0.00060 0.00067 0.00020 0.00028 0.00036 0.00427 0.00435 0.00395 0.00449 0.00457 0.00417 0.00011 -0.00009 0.00023 0.00001 0.00009 -0.00002 0.00009 0.00011 -0.00007 0.00003 0.00005 -0.00008 -0.00005 0.00001 -0.00002 -0.00012 0.00005 -0.00004 -0.00006 0.00005 0.00032 0.00004 -0.00035 -0.00002 -0.00007 -0.00017 0.00013 -0.00011 0.00006 0.00014 -0.00015 0.00007 -0.00004 0.00018 -0.00007 0.00003 -0.00012 0.00000 0.00012 -0.00041 -0.00006 0.00018 0.00009 -0.00011 0.00029 0.00021 0.00004 -0.00112 -0.00108 -0.00082 0.00080 0.00070 0.00022 0.00026 0.00025 0.00017 0.00021 0.00021 0.00041 0.00045 0.00044 0.00042 0.00059 0.00063 0.00040 0.00057 0.00061 -0.00003 0.00013 0.00018 0.00439 0.00457 0.00412 0.00428 0.00446 0.00401 2.64593 2.65423 2.66896 2.81701 2.69377 2.34911 2.25064 2.95204 2.91696 2.80173 2.07697 2.08377 2.08280 2.84875 2.08540 2.08537 2.07691 2.06302 1.77768 1.95802 1.94287 1.92680 1.89686 1.95319 1.88047 1.87592 1.96786 1.87057 1.94207 1.92300 1.91085 1.92185 1.90688 1.90284 1.91677 1.90462 2.14207 1.90337 2.23774 1.91980 1.92436 1.91118 1.87149 1.91738 1.91936 3.16808 3.12378 3.03852 -1.18436 1.01964 0.01728 -3.12131 -1.02500 1.09017 -3.12075 -3.10755 -0.99238 1.07989 1.02729 -3.14073 -1.06846 1.20313 -2.98820 -0.89662 -3.11045 -1.01859 1.07299 -0.99526 1.09659 -3.09501 1.05037 -1.01002 -3.12408 -2.08801 2.13479 0.02072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000026 0.005714 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.447018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 6 7 7 7 9 9 9 11 12 12 12 8 8 8 7 11 11 10 8 9 10 13 14 15 12 16 17 18 1.4001 1.4046 1.4122 1.4907 1.4254 1.2431 1.1909 1.5621 1.5436 1.4826 1.0991 1.1027 1.1022 1.5075 1.1036 1.1036 1.099 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 4 4 4 8 8 9 1 1 1 2 2 3 7 7 7 13 13 14 4 4 5 11 11 11 16 16 17 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 11 8 9 10 9 10 10 2 3 7 3 7 7 13 14 15 14 15 15 5 12 12 16 17 18 17 18 18 118.2046 101.8572 112.1836 111.2996 110.3949 108.702 111.9108 107.7474 107.4921 112.7426 107.1823 111.2689 110.1717 109.4927 110.11 109.259 109.0143 109.8271 109.1253 122.7387 109.0549 128.2062 110.0202 110.2606 109.4922 107.2229 109.8638 109.9544 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 6 10 7 5 -1 181.5057 -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 11 11 11 7 7 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 7 7 7 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 9 10 5 12 1 2 3 1 2 3 1 2 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 174.1583 -67.7969 58.4675 0.9441 -178.878 -58.7404 62.4475 -178.8201 -178.0593 -56.8714 61.861 58.8358 -179.9763 -61.2439 68.9099 -171.2448 -51.4089 -178.2387 -58.3935 61.4425 -57.0226 62.8227 -177.3414 59.9299 -58.1314 -179.2329 -119.8796 122.0591 -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 0 175.06490959999996 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.179058 0.000000 2.179320 2.182001 0.000000 2.760385 2.781399 3.584361 0.000000 4.767900 4.782628 5.043408 2.310182 0.000000 3.627040 4.744602 3.632352 3.385831 3.333517 0.000000 2.373879 2.378162 2.379225 1.428275 2.722046 2.633799 0.000000 1.352603 1.352066 1.351925 2.377834 4.212862 3.471679 1.522415 0.000000 3.709541 2.874259 2.924712 2.399937 2.798292 3.475665 1.528803 2.512242 0.000000 2.851899 3.657220 2.857635 2.366697 2.787373 1.160533 1.473266 2.460525 2.465142 0.000000 4.041497 4.062275 4.726279 1.364665 1.223626 3.601792 2.362972 3.648335 2.847627 2.829496 0.000000 4.848197 4.875451 5.925300 2.341605 2.407660 4.881902 3.669143 4.700419 4.201269 4.189540 1.498631 0.000000 4.567476 3.943001 3.847013 2.851922 2.272402 3.452970 2.219415 3.483864 1.093822 2.670019 2.776480 4.166878 0.000000 3.961337 3.055842 2.543578 3.343214 3.773660 3.729259 2.172763 2.669047 1.097251 2.854754 3.910586 5.285430 1.741025 0.000000 4.081689 2.711486 3.462903 2.562863 3.188655 4.481856 2.178006 2.874980 1.096330 3.408210 3.013372 4.104949 1.763550 1.771453 0.000000 4.641540 5.073403 6.066621 2.616012 3.102215 4.910742 3.966082 4.804527 4.822616 4.325457 2.133326 1.092907 4.901056 5.857867 4.830083 0.000000 5.046544 4.672180 6.075504 2.616398 3.101485 5.643708 3.966087 4.806911 4.326832 4.799642 2.133137 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13098 0.86124 1.03146 0.89709 1.41511 1.41291 1.10800 0.48183 0.49029 0.28673 1.13097 0.86124 1.03076 0.90001 1.41187 1.14508 1.37966 0.48047 0.31361 0.46847 1.13098 0.86124 1.03091 0.89842 1.23205 1.32619 1.37837 0.36474 0.43189 0.46655 1.13232 0.85926 0.94723 0.89895 0.99698 1.20279 1.25857 0.12707 0.38055 0.42631 1.13250 0.85914 0.97630 0.85536 1.28614 1.06965 1.03735 0.41344 0.26112 0.32014 1.16044 0.82955 0.95688 0.74652 0.81083 1.05229 0.85302 0.18888 0.14744 0.19112 1.17431 0.81391 0.75388 0.46179 0.82405 0.82596 0.93586 -0.00435 0.03545 -0.01753 1.17463 0.81382 0.82033 0.22589 0.88263 0.74999 0.73835 0.09610 0.08564 0.08330 1.17414 0.81432 0.72119 0.72488 0.97237 0.96293 0.81745 0.24350 0.23069 0.09358 1.17450 0.81375 0.77644 0.28564 0.81832 0.92843 0.82362 0.21515 0.13561 0.19992 1.17457 0.81399 0.81543 0.19351 0.82469 0.85768 0.78972 0.04276 0.07700 0.09645 1.17412 0.81429 0.72765 0.71485 0.91855 0.91573 0.93396 0.17925 0.18314 0.19884 0.50341 0.19267 0.50882 0.22936 0.50706 0.23586 0.50600 0.23650 0.50657 0.24280 0.50672 0.24034 1.4930 3.2914 -1.5016 3.9137 -68.0630 -76.5664 -65.0006 7.3943 4.4948 1.7764 1.8137 -6.6897 4.8761 7.3943 4.4948 1.7764 -2.1984 22.7856 0.0847 -2.1850 15.4258 14.6183 -3.7093 0.1618 -5.2845 -0.9985 -1257.7394 -659.5736 -333.7629 20.5510 15.3587 -10.4356 14.7271 -5.2834 -1.6118 -306.5441 -271.5281 -158.7803 -1.8829 -6.2243 -4.1333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.265423 0.000000 2.267891 2.266997 0.000000 2.765338 2.780197 3.646969 0.000000 4.803573 4.894894 5.226457 2.343875 0.000000 3.664828 4.823204 3.636240 3.516123 3.499328 0.000000 2.468092 2.450484 2.440485 1.490691 2.815106 2.673216 0.000000 1.400109 1.404604 1.412228 2.370493 4.300943 3.492844 1.562096 0.000000 3.804156 2.923422 2.955373 2.518452 3.090386 3.545120 1.543627 2.550205 0.000000 2.900457 3.721415 2.882907 2.454765 2.908558 1.190940 1.482599 2.474560 2.507770 0.000000 4.073441 4.149681 4.896951 1.425433 1.243104 3.810706 2.502509 3.730010 3.132292 2.996153 0.000000 4.792999 4.879051 6.030696 2.389025 2.477073 5.110984 3.791388 4.716235 4.471083 4.355714 1.507487 0.000000 4.625071 3.941075 3.939932 2.840136 2.489682 3.589836 2.173234 3.503645 1.099061 2.735593 2.924357 4.316962 0.000000 4.093484 3.244567 2.614396 3.461403 4.010919 3.645095 2.183874 2.777352 1.102727 2.791745 4.161720 5.538129 1.792671 0.000000 4.077677 2.595704 3.342722 2.701347 3.592935 4.559631 2.172555 2.789261 1.102200 3.447866 3.388306 4.480132 1.801261 1.796464 0.000000 4.498766 4.998826 6.093294 2.648776 3.175355 5.139616 4.062327 4.748400 5.044860 4.480524 2.151608 1.103555 5.034129 6.049734 5.119559 0.000000 4.977275 4.636043 6.151522 2.638243 3.188615 5.843179 4.066719 4.798117 4.568246 4.938537 2.154680 1.103592 4.534346 5.654654 4.306779 1.776780 0.000000 5.812743 5.914184 6.965855 3.339731 2.643777 5.636738 4.625176 5.704053 5.152139 5.019613 2.141503 1.099028 4.784747 6.219412 5.209784 1.802750 1.803779 0.000000 1.3255673 0.7058682 0.6061985 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3357 LenP2D= 11858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.13D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -735.829186462627 -735.906084501508 -0.076898038881 -735.976135468270 -0.070050966762 -735.498258797137 0.477876671133 -736.085862735427 -0.587603938290 -736.110899114215 -0.025036378788 -736.121128280678 -0.010229166464 -736.121461100154 -0.000332819476 -736.121495653561 -0.000034553407 -736.121499369726 -0.000003716164 -736.121509965167 -0.000010595441 -736.121509946988 0.000000018179 -736.121510083761 -0.000000136774 -736.121510112761 -0.000000028999 -736.121510136503 -0.000000023742 -736.121510136862 -0.000000000359 -736.121510137001 -0.000000000140 -736.121510136991 0.000000000010 -736.121510137 18 7.339524127643e+02 -3.284695157619e+03 1.039202159790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.87374487e-01 1.29493570e+00 -5.90770656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.003290921 0.001127861 0.047371913 -0.002736910 0.042788565 -0.018469349 -0.032574078 -0.028866344 -0.019560630 -0.013479244 0.022476008 0.020036099 0.003527577 -0.030929953 -0.018133427 0.005886309 -0.062388387 0.023703038 0.005428881 -0.024771556 -0.025962924 0.023055172 -0.004121069 0.001775951 -0.012527981 -0.005252168 -0.023573615 -0.012289369 0.051660898 -0.019000636 0.038349065 0.024433912 0.017248197 0.005781806 -0.000807148 -0.000718261 0.003528695 -0.002008300 0.006982938 -0.006089474 0.000061877 -0.000965186 -0.001451265 0.005901631 0.002040459 -0.002205667 0.004730035 0.006305042 -0.002139838 0.007947727 0.002209415 0.003227242 -0.001983588 -0.001289024 0.062388387 0.020219816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.142908376967 -736.143108017334 -0.000199640367 -736.143109761280 -0.000001743946 -736.143107761676 0.000001999604 -736.143111970040 -0.000004208364 -736.143130867420 -0.000018897380 -736.143130937926 -0.000000070506 -736.143130913266 0.000000024660 -736.143131046971 -0.000000133705 -736.143131051138 -0.000000004167 -736.143131051508 -0.000000000370 -736.143131051544 -0.000000000036 -736.143131051550 -0.000000000006 -736.143131052 13 7.329296554329e+02 -3.244706437061e+03 1.020102578119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.332976 -24.332218 -24.331224 -18.848971 -18.800608 -14.051291 -10.184685 -10.069159 -10.067881 -9.980395 -9.936643 -9.934081 -1.221666 -1.143874 -1.142556 -1.048509 -0.976944 -0.869914 -0.797387 -0.713002 -0.679081 -0.634605 -0.596004 -0.555684 -0.541170 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37.166298 37.166577 37.166296 29.115048 29.116532 22.047715 15.964798 15.958120 15.959772 15.948142 15.955239 15.954607 3.283757 3.865800 3.866563 2.475615 2.782917 2.235513 1.858541 1.567669 1.973067 2.268924 1.884176 2.102060 2.562262 2.712408 1.854523 1.537076 1.801371 1.687339 2.581321 3.011643 1.972273 1.750788 2.462024 2.675558 2.501152 2.005214 3.214541 2.292058 1.866760 1.971342 1.804241 1.660584 2.397465 2.459140 2.237238 2.291224 2.005886 3.006100 3.735958 3.184253 2.158719 2.062511 1.771623 1.944869 1.604188 1.528797 1.541799 1.421968 1.609331 1.119158 1.786344 1.753782 1.414625 1.840781 1.424860 1.279524 1.526519 1.466629 1.787147 1.491047 1.677867 1.887264 2.347107 2.605946 1.603488 1.564726 2.019955 1.730585 1.980569 2.775045 2.120610 2.194995 2.337868 2.449972 2.072887 2.304396 2.528672 2.591788 3.007206 3.134826 3.035115 3.752879 3.027759 2.964766 2.975827 3.106324 3.072690 3.298230 3.253945 3.156289 3.180623 2.818822 2.983663 3.274973 2.692546 3.294036 2.932659 3.102959 2.964501 3.496226 2.969579 2.844716 3.927323 5.167376 5.404017 6.414359 6.367979 6.482087 57.395250 57.405351 57.410685 57.404619 57.381984 57.387176 80.059957 105.843385 105.846163 135.435684 135.435020 135.433846 7.329296554329D+02 PT884.600S Tue May 2 08:18:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O N C C C C C C H H H H H H -0.115637 -0.122141 -0.121356 -0.230028 -0.211145 0.063021 0.196677 0.329322 -0.755042 -0.171378 0.314197 -0.760384 0.303914 0.261827 0.257080 0.257508 0.250631 0.252935 0.00000 -14.05129 -10.18468 -10.06916 -10.06788 -9.98040 -9.93664 -9.93408 -1.22167 -1.14387 -1.14256 -1.04851 -0.97694 -0.86991 -0.79739 -0.71300 -0.67908 -0.63461 -0.59600 -0.55568 -0.54117 -0.53527 -0.47160 -0.46333 -0.44006 -0.43148 -0.41919 -0.41667 -0.40765 -0.39969 -0.38996 -0.38604 -0.38303 -0.37165 -0.37067 -0.36513 -0.35508 -0.33156 -0.32634 -0.32346 -0.30187 -0.26395 -0.08386 -0.07513 -0.04996 0.00444 0.01911 0.02041 0.05658 0.07061 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.33298 -24.33222 -24.33122 -18.84897 -18.80061 -14.05129 -10.18468 -10.06916 -10.06788 -9.98040 -9.93664 -9.93408 -1.22167 -1.14387 -1.14256 -1.04851 -0.97694 -0.86991 -0.79739 -0.71300 -0.67908 -0.63461 -0.59600 -0.55568 -0.54117 -0.53527 -0.47160 -0.46333 -0.44006 -0.43148 -0.41919 -0.41667 -0.40765 -0.39969 -0.38996 -0.38604 -0.38303 -0.37165 -0.37067 -0.36513 -0.35508 -0.33156 -0.32634 -0.32346 -0.30187 -0.26395 -0.08386 -0.07513 -0.04996 0.00444 0.01911 0.02041 0.05658 0.07061 0.08717 0.10549 0.10922 0.12443 0.12733 0.13867 0.14466 0.15461 0.16782 0.17715 0.20710 0.21273 0.22943 0.23443 0.24827 0.25126 0.26528 0.29089 0.31294 0.33181 0.34208 0.35006 0.37700 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13104 0.86120 1.03414 0.90698 1.41558 1.41024 1.08258 0.48916 0.49384 0.30606 1.13103 0.86121 1.03289 0.91017 1.41130 1.12537 1.37234 0.48854 0.33422 0.47675 1.13104 0.86122 1.03264 0.91018 1.20402 1.32530 1.37799 0.37396 0.45182 0.48193 1.13245 0.85918 0.95199 0.92270 0.97845 1.17760 1.24546 0.17192 0.39837 0.44274 1.13255 0.85911 0.97966 0.86254 1.28199 1.05761 1.03233 0.41919 0.25679 0.33233 1.16052 0.82951 0.96312 0.76283 0.80128 1.03523 0.84619 0.20247 0.15484 0.20206 1.17447 0.81391 0.75261 0.49735 0.78468 0.81363 0.92646 0.01014 0.02860 -0.01037 1.17488 0.81376 0.81793 0.29446 0.83719 0.72684 0.71468 0.09301 0.08179 0.07606 1.17419 0.81433 0.72431 0.72789 0.96696 0.96051 0.80405 0.22602 0.21189 0.08517 1.17456 0.81381 0.78065 0.31002 0.80393 0.91680 0.81253 0.21716 0.11815 0.19913 1.17473 0.81399 0.81919 0.22749 0.79375 0.84973 0.76954 0.05575 0.06657 0.11309 1.17415 0.81433 0.72695 0.72478 0.92132 0.90448 0.92596 0.18354 0.17323 0.19441 0.50308 0.21466 0.50413 0.23865 0.50457 0.24023 0.50056 0.23609 0.50110 0.24173 0.50360 0.24280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O N C C C C C C H H H H H H -0.130804 -0.143807 -0.150093 -0.280872 -0.214095 0.041959 0.208535 0.369400 -0.695308 -0.146752 0.316183 -0.743151 0.282260 0.257223 0.255194 0.263353 0.257173 0.253603 0.00000 7.59735988e-01 1.31452028e+00 -6.01077360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9311 3.3412 -1.5278 4.1505 -67.8469 -76.7620 -64.4386 8.1210 5.3914 2.3192 1.8356 -7.0795 5.2439 8.1210 5.3914 2.3192 -1.2022 26.3927 0.6411 -1.2588 19.4544 16.3115 -5.0097 0.7137 -3.8172 -0.1922 -1292.9555 -709.0634 -356.1675 27.5199 11.9509 -18.3064 6.6014 -13.2258 -10.3128 -317.4433 -278.8330 -167.6029 -0.8192 -4.6673 -5.6655 0 -736.1431311 4.985E-9 4.294E-5 1.364718,-5.2634473,3.8987294,6.0377864,4.0083666,1.724241 C01 [X(C6H6F3N1O2)] 0.759736 1.3145203 -0.6010774 @ -0.000032646 0.000016342 0.000080442 -0.000008384 -0.000006270 0.000000160 -0.000092040 -0.000025471 -0.000011875 -0.000002304 0.000019879 -0.000043129 0.000004399 -0.000047915 0.000020454 -0.000007199 -0.000054053 0.000020792 0.000125091 0.000031326 -0.000020123 0.000097873 -0.000001014 -0.000080039 -0.000063202 -0.000058435 -0.000052225 -0.000045578 0.000054432 -0.000012533 -0.000048354 0.000055742 0.000065290 0.000057898 0.000047447 -0.000035926 0.000012983 0.000020446 0.000009646 0.000012226 0.000039853 0.000021470 0.000017890 -0.000015144 0.000003363 0.000000517 -0.000044963 -0.000005465 -0.000033773 -0.000035747 0.000032624 0.000004605 0.000003546 0.000007074 175.06490959999996 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000034036 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.06490959999996 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2613.inp" -scrdir="/scratch/" chk=000034036-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 000034036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 0 0 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 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| 0.000176 0.000061 0.134797 0.040337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141881e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.5310554715 132 312 132 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.265423 0.000000 2.267892 2.266997 0.000000 2.765339 2.780197 3.646969 0.000000 4.803573 4.894894 5.226456 2.343874 0.000000 3.664829 4.823204 3.636239 3.516123 3.499327 0.000000 2.468094 2.450484 2.440485 1.490691 2.815105 2.673216 0.000000 1.400110 1.404604 1.412229 2.370493 4.300943 3.492844 1.562096 0.000000 3.804157 2.923422 2.955373 2.518452 3.090386 3.545121 1.543627 2.550205 0.000000 2.900457 3.721415 2.882906 2.454765 2.908558 1.190939 1.482599 2.474561 2.507771 0.000000 4.073442 4.149682 4.896951 1.425434 1.243103 3.810706 2.502509 3.730010 3.132292 2.996154 0.000000 4.792999 4.879051 6.030696 2.389025 2.477073 5.110983 3.791388 4.716235 4.471083 4.355714 1.507487 0.000000 4.625071 3.941075 3.939932 2.840136 2.489682 3.589836 2.173234 3.503645 1.099061 2.735594 2.924357 4.316963 0.000000 4.093485 3.244568 2.614396 3.461403 4.010919 3.645096 2.183875 2.777353 1.102727 2.791746 4.161720 5.538130 1.792671 0.000000 4.077677 2.595704 3.342722 2.701346 3.592934 4.559631 2.172554 2.789261 1.102199 3.447866 3.388306 4.480132 1.801261 1.796464 0.000000 4.498766 4.998827 6.093294 2.648776 3.175355 5.139616 4.062328 4.748401 5.044861 4.480525 2.151608 1.103554 5.034129 6.049734 5.119559 0.000000 4.977276 4.636044 6.151522 2.638243 3.188614 5.843178 4.066719 4.798117 4.568246 4.938538 2.154680 1.103591 4.534346 5.654654 4.306779 1.776780 0.000000 5.812743 5.914183 6.965855 3.339731 2.643776 5.636738 4.625175 5.704052 5.152138 5.019613 2.141502 1.099028 4.784747 6.219412 5.209783 1.802749 1.803778 0.000000 C6H6F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:12,9,10,11,7,8,1,2,3,6,5,4/E:(7,8,9)/CRV:3.2,4.3,10.1,11.1/rA:18FFFOO1N1CCCC2C3CHHHHHH/rB:;;;;;s4;s1s2s3s7;s7;s6s7;s4s5;s11;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.3255672 0.7058681 0.6061985 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= 3570 NPrTT= 18798 LenC2= 3357 LenP2D= 11858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.13D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -735.842197643266 -735.605636619033 0.236561024234 -736.017499475864 -0.411862856831 -735.973399443493 0.044100032371 -736.112383674118 -0.138984230625 -736.141564765541 -0.029181091423 -736.142542535500 -0.000977769960 -736.143162026721 -0.000619491221 -736.143204155055 -0.000042128333 -736.143206788163 -0.000002633108 -736.143155327032 0.000051461131 -736.143155532461 -0.000000205428 -736.143155507305 0.000000025155 -736.143155558797 -0.000000051491 -736.143155566401 -0.000000007604 -736.143155566948 -0.000000000548 -736.143155566995 -0.000000000047 -736.143155567009 -0.000000000014 -736.143155567 18 7.329296251014e+02 -3.244706304531e+03 1.020102468392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.94D-15 1.75D-09 XBig12= 1.18D+02 3.82D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.94D-15 1.75D-09 XBig12= 1.15D+02 2.27D+00. 54 vectors produced by pass 2 Test12= 6.94D-15 1.75D-09 XBig12= 6.49D-01 1.21D-01. 54 vectors produced by pass 3 Test12= 6.94D-15 1.75D-09 XBig12= 4.30D-04 3.87D-03. 43 vectors produced by pass 4 Test12= 6.94D-15 1.75D-09 XBig12= 8.29D-08 3.11D-05. 7 vectors produced by pass 5 Test12= 6.94D-15 1.75D-09 XBig12= 8.86D-12 3.15D-07. 3 vectors produced by pass 6 Test12= 6.94D-15 1.75D-09 XBig12= 2.42D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.947 -5.130 80.927 -2.436 -3.003 65.198 118.963 3.050 165.111 0.594 -10.419 110.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT537S Tue May 2 08:20:58 2017 -24.33299 -24.33221 -24.33122 -18.84897 -18.80061 -14.05129 -10.18468 -10.06916 -10.06788 -9.98040 -9.93664 -9.93408 -1.22167 -1.14388 -1.14256 -1.04851 -0.97695 -0.86992 -0.79739 -0.71300 -0.67908 -0.63461 -0.59600 -0.55569 -0.54117 -0.53527 -0.47160 -0.46333 -0.44006 -0.43148 -0.41919 -0.41667 -0.40765 -0.39969 -0.38997 -0.38604 -0.38303 -0.37165 -0.37067 -0.36513 -0.35508 -0.33156 -0.32634 -0.32346 -0.30187 -0.26395 -0.08386 -0.07513 -0.04997 0.00444 0.01910 0.02040 0.05657 0.07061 0.08716 0.10549 0.10923 0.12443 0.12732 0.13867 0.14467 0.15461 0.16783 0.17715 0.20710 0.21273 0.22945 0.23443 0.24826 0.25125 0.26527 0.29085 0.31288 0.33178 0.34206 0.35006 0.37698 0.39324 0.40712 0.42171 0.46009 0.48238 0.49780 0.50322 0.58504 0.59223 0.60089 0.63668 0.66423 0.69489 0.72646 0.74024 0.76917 0.78841 0.82579 0.84117 0.85458 0.86447 0.89509 0.93254 0.94167 0.96761 0.98675 1.02761 1.04876 1.05811 1.07063 1.07821 1.10654 1.12589 1.14958 1.17772 1.17989 1.24692 1.31467 1.61483 1.73256 1.85889 1.87717 2.12915 22.26096 22.32877 22.43956 22.56349 22.57371 22.58567 31.45546 41.48217 41.51113 52.91616 52.92145 53.02008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O N C C C C C C H H H H H H -0.130777 -0.143763 -0.150063 -0.280792 -0.214051 0.041987 0.208515 0.369279 -0.695182 -0.146826 0.316115 -0.743190 0.282236 0.257172 0.255178 0.263371 0.257179 0.253612 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 O O N C C C C C C -0.130777 -0.143763 -0.150063 -0.280792 -0.214051 0.041987 0.208515 0.369279 0.099404 -0.146826 0.316115 0.030971 0.00000 7.84292209e-01 -1.17835690e+00 8.14188031e-01 7.99473991e+01 -5.12968123e+00 8.09267367e+01 -2.43625971e+00 -3.00346506e+00 6.51982001e+01 -7.0570 -0.0003 0.0007 0.0009 3.5833 15.1033 52.7478 60.6891 80.8731 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 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 52.7184 60.6837 80.8672 95.0569 111.8685 134.0650 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