Gaussian 09 GINC-KIMIK2072 CBGUSER 000259834 EM64L-G09RevD.01 20-Feb-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,8,9,6,4,7,5,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s3s4;;s5;s4s6;s6s7;s4;s6;s1s2s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13452.inp" -scrdir="/scratch/" chk=000259834.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 000259834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 23 12 5 21 22 5 8 10 7 8 9 11 9 12 13 14 15 16 17 18 19 20 1.3804 0.9956 1.2216 1.3865 1.0041 1.0212 1.4416 1.3811 1.4953 1.4182 1.4202 1.3825 1.4942 1.4173 1.458 1.0916 1.0941 1.1001 1.0986 1.0992 1.0989 1.0981 1.0991 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 5 21 5 5 8 3 3 4 8 8 9 5 5 9 4 4 6 6 6 7 4 4 4 15 15 16 6 6 6 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 21 22 22 8 10 10 4 7 7 9 11 11 9 12 12 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 7 7 111.5151 120.1479 119.5674 115.772 119.4541 120.1853 120.3592 120.219 120.9401 118.776 119.1191 119.3417 121.5392 119.9036 120.7343 119.3606 121.7177 119.8619 118.4204 121.0098 120.9131 118.0768 111.4409 111.7992 112.0911 108.3773 106.386 106.4452 111.3348 112.5206 111.2701 106.9629 107.5382 106.9338 117.5618 113.0818 129.3531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 23 23 21 21 22 22 8 8 10 10 5 5 10 10 5 5 5 8 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 12 12 5 5 9 9 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 2 7 4 7 4 7 3 7 3 7 6 13 6 13 15 16 17 15 16 17 9 12 9 12 4 13 4 13 7 14 7 14 18 19 20 18 19 20 6 14 6 14 1 2 1 2 0.3904 179.7858 -17.1449 165.8206 -172.3188 10.6467 -175.8268 1.2714 3.7459 -179.1559 -0.1987 179.7494 -179.7706 0.1775 -60.2259 61.2319 -179.336 119.3429 -119.1994 0.2327 175.3715 -5.0838 -1.705 177.8397 -0.4516 179.5996 179.62 -0.3288 0.0074 -179.7961 179.9342 0.1307 59.6332 179.7009 -60.3143 -120.2934 -0.2257 119.759 1.0836 -179.1075 -178.4674 1.3415 177.9004 -2.7928 -2.5525 176.7544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 116 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4230 LenP2D= 14850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.00D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.00842 0.00879 0.01362 0.01485 0.01557 0.01678 0.01747 0.01802 0.01957 0.01970 0.02030 0.02116 0.02169 0.04515 0.06234 0.07094 0.07188 0.07193 0.07201 0.13619 0.15855 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16031 0.16282 0.16420 0.22899 0.23575 0.24037 0.24980 0.25004 0.25015 0.25333 0.26693 0.32890 0.33302 0.33659 0.33774 0.33791 0.33808 0.33855 0.34011 0.34394 0.34670 0.36294 0.37032 0.39991 0.41417 0.42732 0.44195 0.46865 0.47335 0.47601 0.47996 0.48757 0.49553 0.66388 0.81482 RFO step: Lambda=-9.46556527D-07. 1 2 0.00098899 0.00000096 0.00000420 0.00000412 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65444 1.87906 2.40652 2.61010 1.91875 1.94170 2.72221 2.65102 2.86618 2.72499 2.69875 2.64849 2.86972 2.69669 2.76552 2.07589 2.06730 2.09585 2.09565 2.08331 2.09158 2.08509 2.09168 1.88129 2.10762 2.05436 2.12120 2.07843 2.08805 2.11671 2.09781 2.11531 2.07007 2.05102 2.10442 2.12774 2.09255 2.08908 2.10156 2.14898 2.06352 2.07069 2.12532 2.10221 2.05565 1.95335 1.95287 1.93656 1.87397 1.87107 1.87169 1.94705 1.94187 1.94713 1.87803 1.86813 1.87787 2.08045 1.99422 2.20851 0.00064 -3.14069 0.00425 -3.13907 -3.13947 0.00039 3.14016 0.00025 -0.00070 -3.14061 -0.00039 3.14135 3.14046 -0.00098 -1.04847 1.05578 -3.13770 2.09387 -2.08507 0.00464 -3.13964 0.00268 0.00025 -3.14061 0.00000 3.14145 3.14134 -0.00041 0.00053 -3.14106 -3.14080 0.00080 1.03762 3.13507 -1.05082 -2.10424 -0.00680 2.09050 -0.00066 3.14093 3.14020 -0.00140 -3.14025 0.00162 0.00208 -3.13924 0.00024 0.00001 0.00039 0.00012 0.00008 0.00004 0.00001 0.00011 0.00005 0.00008 0.00003 0.00006 0.00007 -0.00010 0.00013 0.00006 0.00005 0.00004 0.00009 0.00002 0.00005 0.00005 0.00004 -0.00011 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00008 0.00012 -0.00004 -0.00005 0.00003 0.00002 0.00006 0.00001 -0.00008 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00008 -0.00002 0.00007 0.00004 -0.00001 -0.00005 -0.00003 0.00004 0.00001 0.00005 0.00015 -0.00015 0.00000 0.00001 -0.00002 -0.00004 0.00001 -0.00013 -0.00008 0.00005 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00009 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00006 -0.00005 -0.00008 0.00028 0.00010 0.00041 0.00001 0.00002 0.00008 -0.00004 0.00011 0.00009 0.00013 -0.00009 0.00012 0.00009 -0.00011 -0.00010 0.00006 0.00003 -0.00003 0.00011 -0.00002 0.00002 0.00000 0.00001 -0.00036 -0.00017 -0.00022 0.00033 -0.00001 0.00011 -0.00010 0.00015 -0.00008 -0.00008 -0.00008 0.00016 -0.00008 0.00006 -0.00011 0.00004 0.00008 -0.00020 0.00012 0.00002 -0.00002 0.00000 -0.00023 0.00010 -0.00013 -0.00008 0.00042 -0.00006 -0.00007 -0.00019 -0.00008 0.00016 0.00003 0.00017 -0.00029 0.00026 0.00000 0.00006 0.00022 -0.00442 -0.00338 -0.00209 -0.00105 0.00112 0.00010 0.00064 -0.00037 0.00018 -0.00012 0.00066 0.00036 0.00092 0.00072 0.00063 0.00044 0.00024 0.00014 -0.00140 -0.00198 -0.00037 -0.00095 -0.00018 0.00012 -0.00012 0.00017 -0.00011 0.00020 -0.00016 0.00014 -0.00003 0.00000 0.00003 0.00002 0.00006 0.00008 0.00038 0.00008 0.00097 0.00067 -0.00038 -0.00021 -0.00097 -0.00080 0.00025 -0.00007 0.00005 0.00023 0.00014 0.00001 0.00007 0.00013 0.00006 0.00003 0.00014 0.00003 0.00011 -0.00015 0.00039 0.00012 0.00012 0.00015 0.00016 0.00008 0.00013 0.00015 0.00011 -0.00036 -0.00006 0.00024 -0.00018 -0.00010 -0.00004 0.00013 -0.00032 0.00040 -0.00008 -0.00012 0.00000 0.00012 0.00018 0.00006 -0.00024 0.00012 -0.00008 -0.00004 0.00000 0.00006 -0.00005 0.00006 -0.00005 -0.00032 -0.00015 0.00018 0.00030 -0.00003 -0.00013 -0.00013 0.00017 0.00000 0.00014 0.00084 -0.00076 -0.00008 -0.00059 -0.00076 0.00126 0.00188 -0.00013 0.00048 0.00026 -0.00033 0.00046 -0.00014 0.00001 0.00027 -0.00019 0.00007 -0.00134 -0.00153 -0.00140 -0.00114 -0.00133 -0.00120 -0.00016 -0.00030 0.00044 0.00031 0.00020 -0.00006 0.00005 -0.00021 -0.00009 -0.00022 0.00006 -0.00007 -0.00011 0.00000 0.00000 -0.00027 -0.00016 -0.00016 -0.00023 -0.00010 -0.00009 0.00003 -0.00070 -0.00088 -0.00083 -0.00101 0.00052 0.00003 0.00047 0.00025 0.00016 0.00009 0.00003 0.00025 0.00015 0.00015 0.00005 0.00015 0.00020 -0.00026 0.00029 0.00018 0.00015 0.00011 0.00028 0.00006 0.00014 0.00015 0.00012 -0.00072 -0.00020 0.00004 0.00016 -0.00011 0.00007 0.00004 -0.00017 0.00032 -0.00016 -0.00020 0.00016 0.00004 0.00024 -0.00005 -0.00020 0.00021 -0.00028 0.00007 0.00001 0.00004 -0.00005 -0.00017 0.00005 -0.00045 -0.00023 0.00061 0.00024 -0.00009 -0.00032 -0.00021 0.00033 0.00003 0.00031 0.00055 -0.00049 -0.00007 -0.00053 -0.00054 -0.00316 -0.00150 -0.00222 -0.00057 0.00138 -0.00024 0.00110 -0.00051 0.00019 0.00015 0.00047 0.00043 -0.00043 -0.00080 -0.00078 -0.00071 -0.00108 -0.00106 -0.00156 -0.00228 0.00007 -0.00065 0.00002 0.00006 -0.00007 -0.00003 -0.00020 -0.00002 -0.00010 0.00007 -0.00014 0.00000 0.00002 -0.00024 -0.00010 -0.00008 0.00015 -0.00002 0.00088 0.00070 -0.00108 -0.00109 -0.00180 -0.00181 2.65497 1.87909 2.40698 2.61035 1.91891 1.94179 2.72225 2.65126 2.86633 2.72514 2.69880 2.64863 2.86992 2.69643 2.76580 2.07607 2.06745 2.09596 2.09592 2.08337 2.09173 2.08524 2.09180 1.88057 2.10742 2.05440 2.12136 2.07832 2.08812 2.11675 2.09764 2.11563 2.06992 2.05083 2.10457 2.12779 2.09279 2.08903 2.10136 2.14919 2.06324 2.07076 2.12533 2.10225 2.05560 1.95318 1.95292 1.93611 1.87374 1.87168 1.87193 1.94695 1.94155 1.94692 1.87836 1.86817 1.87818 2.08100 1.99374 2.20844 0.00012 -3.14124 0.00109 -3.14057 3.14149 -0.00018 3.14154 0.00002 0.00040 -3.14112 -0.00020 3.14151 3.14093 -0.00055 -1.04889 1.05498 -3.13848 2.09316 -2.08615 0.00358 -3.14120 0.00040 0.00032 -3.14126 0.00003 3.14151 3.14126 -0.00044 0.00033 -3.14108 -3.14090 0.00087 1.03748 3.13507 -1.05079 -2.10448 -0.00690 2.09043 -0.00050 3.14091 3.14107 -0.00070 -3.14133 0.00052 0.00028 -3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000069 0.005852 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214080e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 23 12 5 21 22 5 8 10 7 8 9 11 9 12 13 14 15 16 17 18 19 20 1.4047 0.9944 1.2735 1.3812 1.0154 1.0275 1.4405 1.4029 1.5167 1.442 1.4281 1.4015 1.5186 1.427 1.4634 1.0985 1.094 1.1091 1.109 1.1024 1.1068 1.1034 1.1069 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 5 21 5 5 8 3 3 4 8 8 9 5 5 9 4 4 6 6 6 7 4 4 4 15 15 16 6 6 6 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 21 22 22 8 10 10 4 7 7 9 11 11 9 12 12 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 7 7 107.7899 120.7577 117.7063 121.5359 119.0851 119.6362 121.2786 120.1955 121.1982 118.6063 117.515 120.5742 121.9108 119.8942 119.6952 120.4105 123.1275 118.2309 118.6416 121.7718 120.4479 117.7803 111.9188 111.8915 110.9568 107.3705 107.2045 107.2401 111.5576 111.2612 111.5624 107.6031 107.0361 107.594 119.2011 114.2607 126.5383 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 23 23 21 21 22 22 8 8 10 10 5 5 10 10 5 5 5 8 8 8 3 3 4 4 9 9 11 11 8 8 11 11 8 8 8 9 9 9 5 5 12 12 5 5 9 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 12 12 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 2 7 4 7 4 7 3 7 3 7 6 13 6 13 15 16 17 15 16 17 9 12 9 12 4 13 4 13 7 14 7 14 18 19 20 18 19 20 6 14 6 14 1 2 1 0.0369 -179.9485 0.2436 -179.8553 180.1213 0.0224 179.9181 0.0145 -0.0401 -179.9438 -0.0223 179.9862 179.9352 -0.0562 -60.0727 60.4917 -179.777 119.97 -119.4656 0.2656 -179.8883 0.1537 0.0143 -179.9437 0.0002 179.9916 179.9853 -0.0233 0.0301 -179.9695 -179.9548 0.0456 59.4514 179.6262 -60.2074 -120.5641 -0.3894 119.7771 -0.0376 179.962 179.9201 -0.0803 -179.9233 0.0926 0.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.459775 2.478636 1.442002 2.471197 0.000000 5.016438 5.140372 3.713695 1.402857 2.451094 1.428118 2.813173 0.000000 2.763414 3.707689 3.752212 2.843077 2.483339 1.401518 1.427027 2.419322 0.000000 6.262274 5.366767 2.887900 1.516715 2.556633 3.877759 3.870191 2.545167 4.359758 0.000000 5.102041 6.253574 5.783751 3.868617 4.402604 1.518592 3.872613 2.559669 2.553515 5.100967 0.000000 1.404670 1.273474 2.883838 3.819904 2.512344 3.803114 1.463448 4.276610 2.508452 5.068976 5.060947 0.000000 6.084710 6.221002 4.594307 2.152360 3.440500 2.179495 3.911684 1.098511 3.412091 2.729789 2.748636 5.375120 0.000000 2.356701 3.967281 4.620922 3.936753 3.460032 2.171393 2.165271 3.424084 1.093968 5.453467 2.780229 2.693810 4.332675 0.000000 6.548131 5.433269 2.886360 2.187771 2.885596 4.537641 4.241616 3.286241 4.886363 1.109075 5.791855 5.294606 3.504728 5.957898 0.000000 6.549091 5.438470 2.891013 2.187350 2.887959 4.534508 4.242481 3.282989 4.884830 1.108970 5.787662 5.297177 3.500135 5.956099 1.787247 0.000000 7.057335 6.375511 3.975244 2.170688 3.476728 4.072467 4.649007 2.644820 4.859261 1.102439 5.039981 5.958970 2.362272 5.937206 1.780089 1.780412 0.000000 5.827959 6.904855 6.266968 4.219676 4.911397 2.183195 4.523738 2.883805 3.290706 5.296963 1.106818 5.745239 2.806046 3.555053 6.129404 5.860526 5.097631 0.000000 4.770065 6.291167 6.285163 4.664630 4.925241 2.176872 4.089623 3.477712 2.664445 6.010909 1.103381 5.034331 3.819486 2.430917 6.665535 6.659854 6.055616 1.783579 0.000000 5.820306 6.898815 6.267340 4.223244 4.911254 2.183294 4.520254 2.888904 3.286375 5.303261 1.106869 5.739290 2.815451 3.548070 5.870797 6.132252 5.104865 1.779902 1.783517 0.000000 5.296238 3.612549 1.015359 2.651292 2.091194 4.862385 3.382908 4.042361 4.571393 2.511015 6.356902 3.898986 4.748134 5.512898 2.332249 2.340623 3.603973 6.761283 6.977123 6.762620 0.000000 3.862060 1.876498 1.027505 3.364109 2.069582 4.830962 2.625924 4.518311 4.043052 3.915404 6.333703 2.480930 5.476112 4.731679 3.857972 3.861964 5.001560 6.876244 6.687473 6.875390 1.782714 0.000000 0.994358 2.335594 4.753303 5.709331 4.457808 5.152991 3.246252 5.954883 3.751500 7.012293 6.087907 1.953288 7.035010 3.325697 7.227595 7.229741 7.870891 6.805807 5.712418 6.797246 5.755646 4.142245 0.000000 1.1775686 0.8223963 0.4872161 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4226 LenP2D= 14795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.22D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.802105688912 -553.903161455766 -0.101055766854 -554.013537397661 -0.110375941896 -553.348733227708 0.664804169954 -554.009933584464 -0.661200356756 -554.083981039704 -0.074047455241 -554.084331431590 -0.000350391886 -554.084484292632 -0.000152861042 -554.084507172318 -0.000022879686 -554.084508685319 -0.000001513002 -554.084505180799 0.000003504520 -554.084505219536 -0.000000038737 -554.084505330239 -0.000000110704 -554.084505393093 -0.000000062853 -554.084505403023 -0.000000009930 -554.084505403288 -0.000000000265 -554.084505403336 -0.000000000048 -554.084505403332 0.000000000004 -554.084505403 18 5.519658710671e+02 -2.664289157954e+03 8.729417980754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21611602e-01 -3.91689411e-01 1.54789186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001800307 0.031018128 -0.000171896 0.041192619 -0.060909220 0.000354777 0.003890272 0.000243092 0.005639361 0.008845522 -0.008190465 -0.000520071 -0.002025193 -0.009422490 -0.002794675 -0.009083082 0.002212881 -0.000071533 0.001983105 0.005635906 -0.000672956 -0.000012769 0.012213666 0.001271104 0.008861265 0.003701697 0.000431621 -0.004598933 -0.006733595 -0.002228420 -0.004874093 0.009736225 0.000199402 -0.028979070 0.035914971 -0.000566433 -0.003776745 -0.001620992 0.000016977 -0.000736430 -0.000776403 0.000251157 0.002404688 -0.004593545 -0.003281413 0.002446180 -0.005482371 0.004055893 -0.002103205 0.002280161 0.000486146 -0.004267236 0.000345124 0.003511602 0.003183360 0.002351925 0.000061924 -0.004350199 0.000592837 -0.003337679 -0.009308297 -0.010394125 -0.000683598 0.003116522 0.006973898 -0.002050680 -0.003608588 -0.005097304 0.000099391 0.060909220 0.011944273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.093595541074 -554.093626874810 -0.000031333736 -554.093626515365 0.000000359445 -554.093685402459 -0.000058887094 -554.093685091301 0.000000311158 -554.093685615487 -0.000000524186 -554.093685647149 -0.000000031662 -554.093685655998 -0.000000008848 -554.093685656192 -0.000000000194 -554.093685656231 -0.000000000039 -554.093685656232 -0.000000000001 -554.093685656 11 5.513933729261e+02 -2.650377657889e+03 8.663169464837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800237 -18.756750 -14.004889 -10.027963 -9.957942 -9.914788 -9.914342 -9.905192 -9.904922 -9.901820 -9.900211 -9.887739 -1.005572 -0.922353 -0.845745 -0.768875 -0.712276 -0.694963 -0.632243 -0.610539 -0.595270 -0.543285 -0.514655 -0.478559 -0.463719 -0.444325 -0.421117 -0.394002 -0.390645 -0.383986 -0.379917 -0.371779 -0.364987 -0.353011 -0.337344 -0.328135 -0.321337 -0.312604 -0.299883 -0.268832 -0.261921 -0.228472 -0.222991 -0.174065 -0.076244 -0.016916 0.011548 0.047988 0.060630 0.099909 0.103085 0.113022 0.115621 0.134713 0.139541 0.152234 0.159291 0.163184 0.170457 0.176335 0.185148 0.197154 0.208009 0.221067 0.229301 0.238805 0.254743 0.259649 0.265860 0.278635 0.287022 0.303138 0.307446 0.325845 0.328340 0.345565 0.360112 0.379170 0.384620 0.387924 0.397440 0.401841 0.417362 0.419391 0.430447 0.455873 0.463718 0.465787 0.487287 0.487581 0.503305 0.511458 0.574946 0.580933 0.595781 0.609118 0.644729 0.651511 0.666020 0.709771 0.723336 0.741508 0.782945 0.790757 0.827092 0.845453 0.859480 0.905391 0.917272 0.955655 0.960328 0.998333 1.012570 1.029719 1.053864 1.069161 1.075745 1.092376 1.113929 1.140868 1.158614 1.174694 1.227271 1.270755 1.312467 1.321457 1.414334 1.451294 1.604353 1.733656 22.279762 22.503338 22.564616 22.613697 22.635141 22.644481 22.698896 22.723380 22.801259 31.505987 41.471814 41.554768 29.116290 29.117490 22.045833 15.956924 15.955856 15.953372 15.955137 15.955166 15.954847 15.956078 15.953765 15.956186 2.489782 2.811678 1.858335 1.575412 1.550203 1.599608 1.435698 1.567926 1.715476 1.545754 1.655256 1.367121 1.455751 1.687357 1.760338 1.234667 1.777883 1.470498 1.169073 1.422263 0.945190 1.159783 1.825320 1.459457 1.266596 1.647927 1.486684 1.729507 1.897907 2.468426 1.284767 1.498099 1.842785 1.579735 1.845946 1.581245 1.259620 1.130521 1.065493 1.162232 1.861151 1.636296 1.234455 1.469128 1.186689 1.709928 0.944389 1.395592 0.931152 1.786674 1.695191 1.490029 1.014395 1.494004 1.430763 1.371766 1.100693 1.247490 2.112219 1.592377 1.550412 1.347664 1.357278 1.739320 2.184285 2.050427 1.540323 1.766108 2.138475 1.459447 2.553928 2.204617 2.551684 2.572078 1.554798 2.395270 1.788289 2.089105 2.039434 1.812668 2.606689 1.695457 2.431472 2.708164 2.734815 2.966996 2.677717 2.453012 2.370984 2.531620 2.266213 2.617622 3.079871 2.660040 2.754415 2.992123 2.934227 3.088603 2.813891 3.012302 2.902840 2.835678 2.532823 2.853050 2.534148 2.870146 2.681902 2.860732 3.128465 2.995253 2.748697 2.645118 2.712222 2.692155 3.005622 3.424065 4.835680 5.208488 57.412979 57.405563 57.414134 57.404298 57.396542 57.394951 57.392209 57.395242 57.382903 80.071460 105.853225 105.841139 5.513933729261D+02 PT868.900S 2018-02-20T15:35:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.451304 -0.286186 -0.657957 0.410435 0.094632 0.535469 0.116019 -0.578471 -0.572337 -0.858351 -0.830797 0.121991 0.240808 0.283089 0.235554 0.226090 0.240463 0.225301 0.229183 0.225946 0.309917 0.359269 0.381239 0.00000 -9.91479 -9.91434 -9.90519 -9.90492 -9.90182 -9.90021 -9.88774 -1.00557 -0.92235 -0.84574 -0.76888 -0.71228 -0.69496 -0.63224 -0.61054 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85939 0.95186 0.89397 1.05635 1.11350 1.27751 0.28054 0.35545 0.52178 1.13250 0.85923 0.96614 0.87318 1.18652 1.14258 1.05576 0.36157 0.33462 0.41400 1.15906 0.83132 0.81537 0.77243 1.01569 0.95972 1.17509 0.23155 0.18257 0.53718 1.17433 0.81401 0.75075 0.35922 0.88974 0.90508 0.80603 -0.21600 -0.08235 0.22693 1.17442 0.81384 0.76226 0.41493 0.91707 0.86901 0.76966 -0.02142 -0.02577 0.17960 1.17436 0.81407 0.75199 0.36751 0.91139 0.89505 0.78626 -0.22444 -0.19580 0.21773 1.17422 0.81399 0.74402 0.42124 0.87319 0.91229 0.86364 -0.05815 -0.13179 0.26766 1.17441 0.81394 0.75232 0.58255 0.93346 0.92026 0.75225 0.24696 0.12531 0.24998 1.17438 0.81392 0.75044 0.59977 0.92769 0.93545 0.74800 0.12565 0.24141 0.23456 1.17419 0.81432 0.72028 0.74305 0.92239 0.89003 0.91988 0.26736 0.17938 0.21622 1.17420 0.81432 0.72278 0.73237 0.91684 0.89045 0.92250 0.22647 0.19139 0.22689 1.17463 0.81383 0.80113 0.25019 0.92591 0.77965 0.73600 0.13942 0.07641 0.18151 0.51678 0.25142 0.51306 0.21146 0.50752 0.26469 0.50748 0.26413 0.51096 0.25044 0.50871 0.26601 0.51142 0.26091 0.50866 0.26581 0.49696 0.18311 0.46835 0.15813 0.47303 0.14574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.442700 -0.326100 -0.679981 0.372248 0.146396 0.501871 0.119706 -0.551443 -0.551273 -0.847078 -0.818204 0.121330 0.231801 0.275479 0.227793 0.228390 0.238599 0.225284 0.227679 0.225527 0.319926 0.373519 0.381233 0.00000 -6.96901986e-01 -4.07095541e-01 -5.49165667e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7713 -1.0347 -0.0140 2.0515 -65.7002 -60.4211 -74.4205 4.6203 0.1378 0.4199 1.1471 6.4261 -7.5732 4.6203 0.1378 0.4199 12.8921 -24.5371 6.4095 5.1371 26.5162 2.8199 6.4592 0.9284 0.8504 -0.4589 -1470.3519 -1114.0211 -91.2985 129.2900 9.7199 -7.8720 -12.9932 6.9507 -18.9885 -434.3366 -287.5163 -226.1550 -6.8183 1.4670 2.0217 0 -554.0936857 5.679E-9 9.151E-5 0.8528215,4.7776737,-5.6304952,3.4350815,0.1024556,0.3121522 C01[X(C9H11N1O2)] -0.696902 -0.4070955 -0.0054917 @ -0.000069166 0.000338082 -0.000023756 0.000209638 -0.000344728 0.000059974 0.000036182 -0.000085440 -0.000000565 0.000007520 -0.000096456 -0.000036480 0.000018831 0.000049006 0.000136295 -0.000052169 0.000015672 0.000001463 -0.000258130 0.000175519 -0.000030789 0.000075945 0.000113426 -0.000028022 0.000128334 -0.000129447 -0.000007255 -0.000099033 -0.000035309 -0.000062942 -0.000045711 0.000099339 0.000010674 -0.000011127 0.000046364 0.000014345 -0.000060083 -0.000026777 0.000005049 0.000032988 0.000043557 -0.000000561 0.000055801 -0.000022530 -0.000019523 0.000054037 -0.000066421 0.000047790 -0.000018989 0.000073173 0.000029291 -0.000035054 -0.000025234 0.000034676 0.000072446 0.000018083 -0.000000319 -0.000023430 -0.000028128 -0.000035744 -0.000063335 -0.000061646 0.000020738 0.000037978 0.000012816 -0.000121979 0.000006526 -0.000062920 0.000007641 154.10179999999997 AuxInfo=1/0/N:11,10,8,9,6,4,7,5,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s3s4;;s5;s4s6;s6s7;s4;s6;s1s2s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259834 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,8,9,6,4,7,5,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s3s4;;s5;s4s6;s6s7;s4;s6;s1s2s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13962.inp" -scrdir="/scratch/" chk=000259834-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 000259834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000093 0.016692 0.004174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.5736779910 142 332 142 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,8,9,6,4,7,5,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s3s4;;s5;s4s6;s6s7;s4;s6;s1s2s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310901 0.000000 4.281011 2.681221 0.000000 4.886651 4.380907 2.446278 0.000000 3.742611 2.944924 1.381203 1.440533 0.000000 4.164119 4.910298 4.265470 2.489439 2.884270 0.000000 2.409164 2.445918 2.459775 2.478637 1.442003 2.471198 0.000000 5.016438 5.140372 3.713694 1.402856 2.451093 1.428118 2.813173 0.000000 2.763414 3.707689 3.752212 2.843077 2.483339 1.401518 1.427027 2.419321 0.000000 6.262274 5.366767 2.887899 1.516715 2.556632 3.877759 3.870191 2.545166 4.359757 0.000000 5.102042 6.253574 5.783751 3.868616 4.402604 1.518592 3.872613 2.559669 2.553515 5.100966 0.000000 1.404670 1.273474 2.883838 3.819905 2.512345 3.803115 1.463448 4.276609 2.508452 5.068976 5.060947 0.000000 6.084709 6.221002 4.594307 2.152359 3.440499 2.179494 3.911684 1.098511 3.412091 2.729789 2.748636 5.375120 0.000000 2.356702 3.967280 4.620922 3.936753 3.460032 2.171393 2.165270 3.424084 1.093968 5.453467 2.780229 2.693810 4.332675 0.000000 6.548130 5.433269 2.886360 2.187770 2.885595 4.537640 4.241616 3.286240 4.886362 1.109074 5.791854 5.294606 3.504727 5.957897 0.000000 6.549090 5.438470 2.891013 2.187349 2.887959 4.534507 4.242481 3.282988 4.884829 1.108969 5.787661 5.297177 3.500134 5.956098 1.787246 0.000000 7.057335 6.375512 3.975245 2.170688 3.476728 4.072467 4.649008 2.644820 4.859261 1.102439 5.039981 5.958971 2.362272 5.937206 1.780088 1.780412 0.000000 5.827959 6.904855 6.266968 4.219676 4.911397 2.183196 4.523738 2.883805 3.290706 5.296963 1.106817 5.745239 2.806047 3.555053 6.129404 5.860526 5.097632 0.000000 4.770066 6.291167 6.285163 4.664630 4.925242 2.176873 4.089623 3.477713 2.664445 6.010909 1.103382 5.034331 3.819487 2.430917 6.665535 6.659854 6.055617 1.783579 0.000000 5.820306 6.898815 6.267339 4.223244 4.911254 2.183294 4.520254 2.888905 3.286374 5.303261 1.106869 5.739290 2.815451 3.548069 5.870797 6.132251 5.104866 1.779902 1.783517 0.000000 5.296238 3.612549 1.015359 2.651292 2.091194 4.862385 3.382909 4.042361 4.571393 2.511015 6.356902 3.898986 4.748134 5.512898 2.332249 2.340623 3.603973 6.761284 6.977123 6.762620 0.000000 3.862059 1.876499 1.027506 3.364110 2.069582 4.830962 2.625925 4.518311 4.043052 3.915404 6.333703 2.480930 5.476112 4.731680 3.857972 3.861964 5.001561 6.876245 6.687473 6.875390 1.782714 0.000000 0.994357 2.335593 4.753303 5.709331 4.457808 5.152991 3.246251 5.954882 3.751500 7.012293 6.087907 1.953287 7.035009 3.325697 7.227594 7.229740 7.870891 6.805807 5.712418 6.797245 5.755645 4.142244 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,8,9,6,4,7,5,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s3s4;;s5;s4s6;s6s7;s4;s6;s1s2s7;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1775688 0.8223962 0.4872161 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= 4465 NPrTT= 22863 LenC2= 4226 LenP2D= 14795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.22D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.822515113950 -553.916374590345 -0.093859476396 -553.999294087209 -0.082919496864 -553.280522775713 0.718771311497 -554.017734131349 -0.737211355636 -554.091588515986 -0.073854384637 -554.093246943972 -0.001658427986 -554.093581035057 -0.000334091084 -554.093626474454 -0.000045439397 -554.093629443216 -0.000002968762 -554.093686371852 -0.000056928636 -554.093685805904 0.000000565948 -554.093686611951 -0.000000806047 -554.093686613744 -0.000000001792 -554.093686641748 -0.000000028004 -554.093686643161 -0.000000001414 -554.093686643204 -0.000000000043 -554.093686643218 -0.000000000014 -554.093686643210 0.000000000008 -554.093686643 19 5.513933704311e+02 -2.650377695323e+03 8.663169602576e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 3.74D+02 1.23D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.06D+02 1.91D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.40D-01 6.60D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 2.01D-04 1.51D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 3.07D-08 1.94D-05. 8 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 3.10D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 9.06D-16 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.593 1.731 141.911 -0.006 -0.005 55.721 299.254 12.652 295.595 -0.001 0.032 84.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT779.600S 2018-02-20T15:38:24.000+01:00 -18.80024 -18.75675 -14.00489 -10.02796 -9.95794 -9.91479 -9.91434 -9.90519 -9.90492 -9.90182 -9.90021 -9.88774 -1.00557 -0.92235 -0.84574 -0.76888 -0.71228 -0.69496 -0.63224 -0.61054 -0.59527 -0.54328 -0.51466 -0.47856 -0.46372 -0.44433 -0.42112 -0.39400 -0.39065 -0.38399 -0.37992 -0.37178 -0.36499 -0.35301 -0.33734 -0.32813 -0.32134 -0.31260 -0.29988 -0.26883 -0.26192 -0.22847 -0.22299 -0.17407 -0.07624 -0.01692 0.01155 0.04799 0.06063 0.09991 0.10308 0.11302 0.11562 0.13471 0.13954 0.15223 0.15929 0.16318 0.17045 0.17634 0.18515 0.19715 0.20801 0.22106 0.22930 0.23880 0.25474 0.25965 0.26586 0.27863 0.28702 0.30314 0.30745 0.32584 0.32834 0.34556 0.36011 0.37917 0.38462 0.38792 0.39744 0.40184 0.41736 0.41939 0.43045 0.45587 0.46371 0.46579 0.48729 0.48758 0.50330 0.51146 0.57495 0.58093 0.59578 0.60912 0.64473 0.65151 0.66602 0.70977 0.72334 0.74151 0.78294 0.79075 0.82709 0.84545 0.85948 0.90539 0.91727 0.95566 0.96033 0.99833 1.01257 1.02972 1.05386 1.06916 1.07574 1.09237 1.11393 1.14087 1.15860 1.17470 1.22726 1.27076 1.31246 1.32146 1.41433 1.45129 1.60435 1.73365 22.27976 22.50334 22.56461 22.61370 22.63514 22.64448 22.69890 22.72338 22.80126 31.50599 41.47181 41.55477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.442703 -0.326098 -0.679967 0.372233 0.146389 0.501867 0.119725 -0.551434 -0.551281 -0.847083 -0.818197 0.121325 0.231797 0.275482 0.227796 0.228394 0.238601 0.225280 0.227676 0.225527 0.319923 0.373516 0.381234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.061469 -0.326098 0.013472 0.372233 0.146389 0.501867 0.119725 -0.319638 -0.275799 -0.152293 -0.139715 0.121325 0.00000 -6.98377678e-01 4.04583648e-01 -8.63423246e-04 1.51593088e+02 1.73052704e+00 1.41911100e+02 -6.13820875e-03 -4.59823361e-03 5.57209606e+01 -10.9352 -7.8436 -5.5432 -0.0007 -0.0005 0.0007 56.6084 76.9820 117.5223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.4637 76.9797 117.5200 155.2586 194.4612 197.6045 211.9173 267.0363 346.5955 352.6067 366.5348 414.3882 416.5220 456.1052 467.8567 516.1603 563.5237 576.3458 579.2741 627.0243 696.4053 750.0812 778.7287 785.8106 869.1866 890.5743 929.4504 958.9402 983.8273 1017.9625 1030.6060 1043.5646 1053.2789 1132.3745 1165.9538 1258.1896 1271.4917 1315.4693 1342.9962 1394.6268 1398.0915 1401.5182 1422.4931 1466.7096 1470.4592 1473.2301 1478.9091 1497.3979 1565.8471 1588.6429 1630.7491 1644.9495 2954.3873 2971.3861 3021.7219 3046.0181 3082.6113 3087.2732 3108.2956 3162.5062 3399.6417 3533.0540 3659.9476 1.0564 5.0209 5.6320 3.0472 1.3995 4.5717 1.8992 2.6756 4.1882 3.0893 6.3898 6.4070 1.3064 5.3425 2.2319 4.0115 2.6382 1.3013 3.6282 4.3862 5.3129 1.2570 3.3248 4.4045 4.1898 1.3736 1.3699 4.1743 1.8560 1.4532 1.9597 1.5020 1.5453 1.5126 1.7107 2.4695 1.5037 3.0380 3.9589 1.7578 1.4782 1.7571 3.3578 2.1769 1.0458 1.0449 1.1220 1.5126 2.8116 6.5749 1.6951 6.7796 1.0395 1.0375 1.0975 1.0978 1.0981 1.0955 1.0912 1.0919 1.0575 1.0640 1.0926 0.0020 0.0175 0.0458 0.0433 0.0312 0.1052 0.0503 0.1124 0.2964 0.2263 0.5058 0.6482 0.1335 0.6548 0.2878 0.6297 0.4936 0.2547 0.7173 1.0160 1.5181 0.4167 1.1879 1.6024 1.8649 0.6419 0.6973 2.2616 1.0585 0.8873 1.2264 0.9637 1.0101 1.1428 1.3702 2.3033 1.4323 3.0974 4.2070 2.0143 1.7024 2.0336 4.0032 2.7591 1.3323 1.3362 1.4458 1.9983 4.0617 9.7767 2.6559 10.8083 5.3455 5.3972 5.9041 6.0010 6.1481 6.1517 6.2118 6.4345 7.2013 7.8250 8.6234 0.2049 0.4053 0.0810 7.9490 0.2903 0.0126 0.2980 2.4150 1.8999 1.7667 11.6222 2.9944 110.1257 1.0891 11.5136 9.2164 38.2819 142.5138 1.3328 43.0687 0.0743 71.4066 79.9119 2.8196 7.1417 13.0713 0.8722 1.2594 75.8662 11.8093 258.8981 0.5351 15.9407 147.9547 12.6591 12.2895 4.3075 2.7157 143.4369 19.5251 4.2080 7.0587 24.5120 51.9050 15.9147 11.3075 7.5860 19.8643 408.5371 93.0886 54.4747 132.0768 43.9047 51.8996 25.1821 25.7861 16.2561 12.7721 25.2357 2.6076 113.9885 51.6026 53.1484 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.02 0.00 0.03 -0.02 0.00 0.03 0.00 0.00 0.05 0.42 -0.26 -0.34 0.00 0.00 0.52 -0.42 0.26 -0.33 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.37 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 0.11 -0.05 0.21 -0.11 0.05 0.21 0.00 0.00 0.33 -0.14 0.16 -0.04 0.00 0.00 -0.41 0.14 -0.16 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.25 0.00 0.00 0.36 0.00 0.00 -0.07 0.00 0.00 0.36 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 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