Gaussian 09 GINC-KIMIK2020 CBGUSER 000138441 EM64L-G09RevD.01 12-Jul-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 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19CCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29448.inp" -scrdir="/scratch/" chk=000138441.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 000138441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 2 3 10 11 4 6 12 5 7 13 5 14 15 8 16 9 17 9 18 19 1.5339 1.5339 1.0966 1.0998 1.5049 1.5072 1.0948 1.5049 1.5074 1.0949 1.3408 1.0803 1.0803 1.3447 1.0888 1.3448 1.0887 1.4515 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 1 1 1 4 4 6 1 1 1 5 5 7 2 2 5 3 3 4 2 2 8 3 3 9 6 6 9 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 10 11 10 11 11 4 6 12 6 12 12 5 7 13 7 13 13 5 14 14 4 15 15 8 16 16 9 17 17 9 18 18 8 19 19 103.4586 113.6248 109.6327 113.6279 109.6364 106.8253 100.5827 112.6666 109.7802 111.5007 111.7341 110.2656 100.5756 112.6599 109.7853 111.5031 111.7311 110.2736 110.7707 124.4888 124.6848 110.784 124.4767 124.6836 127.2173 115.4429 117.3385 127.2244 115.4302 117.344 128.779 117.2773 113.9019 128.7559 117.2812 113.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 6 6 12 12 1 1 4 4 12 12 1 1 7 7 13 13 1 1 5 5 13 13 2 2 14 14 2 2 16 16 3 3 17 17 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 4 6 12 4 6 12 4 6 12 5 7 13 5 7 13 5 7 13 5 14 5 14 5 14 8 16 8 16 8 16 4 15 4 15 4 15 9 17 9 17 9 17 3 15 3 15 9 18 9 18 8 19 8 19 7 19 7 19 34.9793 -83.8427 152.8526 158.6548 39.8329 -83.4719 -81.908 159.27 35.9653 -34.9764 83.8413 -152.8447 -158.6499 -39.8323 83.4818 81.9083 -159.2741 -35.96 -22.319 160.2906 97.3478 -80.0426 -138.7482 43.8614 36.8782 -142.6828 -75.3579 105.081 159.9123 -19.6488 22.3188 -160.2916 -97.3373 80.0524 138.7489 -43.8615 -36.8719 142.6695 75.3529 -105.1057 -159.9137 19.6277 -0.0002 -177.3833 177.384 0.0009 3.1109 -179.4009 -177.3353 0.1529 -3.1401 179.3882 177.3262 -0.1455 0.0226 177.5644 -177.5356 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2751 LenP2D= 10495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01081 0.01122 0.01307 0.01371 0.01389 0.01601 0.01817 0.02015 0.02058 0.02388 0.03764 0.04367 0.04447 0.04961 0.05605 0.05856 0.05971 0.06877 0.07767 0.08002 0.09076 0.12939 0.15642 0.15738 0.15990 0.15997 0.15998 0.16112 0.18974 0.20635 0.22000 0.25521 0.26736 0.29227 0.30609 0.31092 0.31844 0.33731 0.34120 0.34259 0.34273 0.34939 0.34941 0.34957 0.34990 0.35956 0.35960 0.36611 0.52101 0.54189 0.55941 RFO step: Lambda=-1.21372166D-06. 1 2 0.00109197 0.00000090 0.00000832 0.00000827 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.94335 2.94336 2.08309 2.08911 2.89910 2.88584 2.08845 2.89909 2.88584 2.08846 2.57937 2.06968 2.06968 2.59947 2.07797 2.59946 2.07797 2.77534 2.07874 2.07874 1.81737 1.97061 1.89965 1.97061 1.89966 1.90288 1.77549 1.97735 1.95345 1.87038 1.97076 1.91245 1.77549 1.97734 1.95345 1.87039 1.97075 1.91245 1.93466 2.14812 2.19361 1.93465 2.14812 2.19362 2.19801 2.03465 2.05025 2.19800 2.03466 2.05025 2.26126 2.02839 1.99306 2.26127 2.02839 1.99305 0.54031 -1.46122 2.64891 2.68406 0.68252 -1.49053 -1.48362 2.79803 0.62498 -0.54032 1.46123 -2.64891 -2.68406 -0.68251 1.49054 1.48361 -2.79802 -0.62498 -0.34522 2.91503 1.73403 -1.28891 -2.44168 0.81857 0.65893 -2.50863 -1.28507 1.83055 2.85406 -0.31350 0.34522 -2.91504 -1.73403 1.28890 2.44167 -0.81858 -0.65896 2.50859 1.28506 -1.83058 -2.85408 0.31347 0.00000 -3.01916 3.01916 0.00001 0.03028 3.13647 -3.08514 0.02105 -0.03027 -3.13647 3.08516 -0.02105 0.00001 3.10679 -3.10677 0.00002 -0.00016 -0.00016 0.00010 -0.00004 0.00000 -0.00014 -0.00015 0.00000 -0.00014 -0.00015 -0.00010 -0.00013 -0.00013 -0.00004 -0.00006 -0.00003 -0.00006 -0.00026 -0.00008 -0.00008 -0.00007 0.00004 0.00006 0.00004 0.00006 -0.00013 0.00009 0.00004 -0.00008 -0.00012 0.00001 0.00006 0.00009 0.00004 -0.00008 -0.00013 0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00001 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00007 -0.00001 0.00007 0.00001 0.00002 0.00009 0.00004 -0.00007 0.00000 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 -0.00009 -0.00004 0.00007 0.00000 0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00024 -0.00024 -0.00017 -0.00028 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 0.00015 -0.00019 -0.00019 0.00007 -0.00013 0.00007 -0.00013 -0.00030 -0.00012 -0.00012 0.00028 -0.00003 0.00025 -0.00003 0.00025 -0.00066 -0.00002 0.00030 -0.00029 -0.00091 0.00044 0.00041 -0.00002 0.00031 -0.00029 -0.00092 0.00044 0.00041 0.00002 -0.00030 0.00031 0.00002 -0.00030 0.00031 0.00000 -0.00010 0.00011 0.00000 -0.00010 0.00011 0.00001 -0.00008 0.00006 0.00001 -0.00008 0.00006 -0.00041 0.00055 -0.00002 -0.00026 0.00069 0.00012 -0.00095 0.00001 -0.00056 0.00041 -0.00055 0.00002 0.00027 -0.00069 -0.00012 0.00094 -0.00001 0.00056 0.00031 -0.00073 0.00026 -0.00077 0.00044 -0.00060 -0.00078 0.00034 -0.00037 0.00074 -0.00060 0.00051 -0.00031 0.00073 -0.00026 0.00077 -0.00044 0.00060 0.00079 -0.00033 0.00038 -0.00074 0.00061 -0.00051 0.00000 -0.00098 0.00098 0.00000 0.00072 0.00036 -0.00041 -0.00077 -0.00073 -0.00036 0.00040 0.00077 0.00000 -0.00036 0.00036 -0.00001 -0.00047 -0.00048 0.00050 0.00015 0.00031 -0.00022 -0.00028 0.00032 -0.00022 -0.00029 -0.00022 -0.00016 -0.00016 -0.00007 -0.00006 -0.00007 -0.00006 -0.00056 -0.00010 -0.00010 -0.00035 0.00068 0.00023 0.00068 0.00022 -0.00141 0.00029 0.00035 -0.00030 -0.00037 -0.00021 0.00023 0.00029 0.00035 -0.00030 -0.00037 -0.00021 0.00023 -0.00026 0.00005 0.00016 -0.00025 0.00004 0.00016 0.00039 -0.00040 -0.00004 0.00040 -0.00041 -0.00003 -0.00032 -0.00009 0.00034 -0.00032 -0.00009 0.00035 0.00039 0.00050 0.00016 0.00138 0.00150 0.00116 0.00021 0.00032 -0.00002 -0.00039 -0.00051 -0.00017 -0.00138 -0.00151 -0.00116 -0.00020 -0.00032 0.00002 -0.00027 0.00015 0.00011 0.00053 0.00001 0.00043 -0.00012 -0.00232 -0.00043 -0.00263 -0.00007 -0.00228 0.00028 -0.00014 -0.00010 -0.00052 0.00000 -0.00042 0.00013 0.00235 0.00043 0.00265 0.00008 0.00230 -0.00001 0.00044 -0.00045 0.00000 0.00030 -0.00204 0.00252 0.00019 -0.00030 0.00204 -0.00254 -0.00020 0.00000 -0.00231 0.00230 -0.00001 -0.00071 -0.00071 0.00033 -0.00012 0.00012 -0.00040 -0.00047 0.00013 -0.00040 -0.00047 -0.00009 -0.00035 -0.00035 0.00000 -0.00018 0.00000 -0.00018 -0.00086 -0.00022 -0.00022 -0.00006 0.00065 0.00048 0.00065 0.00047 -0.00206 0.00028 0.00065 -0.00058 -0.00128 0.00024 0.00064 0.00027 0.00065 -0.00059 -0.00129 0.00024 0.00065 -0.00023 -0.00022 0.00051 -0.00022 -0.00022 0.00051 0.00040 -0.00050 0.00008 0.00040 -0.00050 0.00008 -0.00030 -0.00017 0.00040 -0.00031 -0.00017 0.00040 -0.00001 0.00105 0.00015 0.00112 0.00218 0.00128 -0.00074 0.00033 -0.00058 0.00001 -0.00106 -0.00015 -0.00112 -0.00220 -0.00128 0.00074 -0.00033 0.00058 0.00003 -0.00057 0.00036 -0.00024 0.00044 -0.00016 -0.00090 -0.00198 -0.00080 -0.00189 -0.00068 -0.00176 -0.00002 0.00058 -0.00036 0.00024 -0.00044 0.00016 0.00092 0.00201 0.00081 0.00191 0.00069 0.00179 0.00000 -0.00056 0.00055 0.00000 0.00102 -0.00168 0.00212 -0.00058 -0.00102 0.00168 -0.00214 0.00057 0.00000 -0.00268 0.00266 -0.00001 2.94265 2.94265 2.08342 2.08899 2.89922 2.88544 2.08799 2.89922 2.88544 2.08799 2.57928 2.06933 2.06933 2.59947 2.07779 2.59947 2.07779 2.77447 2.07852 2.07852 1.81731 1.97126 1.90013 1.97126 1.90013 1.90082 1.77577 1.97800 1.95287 1.86909 1.97099 1.91309 1.77576 1.97800 1.95286 1.86910 1.97099 1.91309 1.93442 2.14790 2.19413 1.93443 2.14790 2.19413 2.19841 2.03415 2.05033 2.19841 2.03415 2.05033 2.26096 2.02822 1.99345 2.26096 2.02822 1.99345 0.54030 -1.46017 2.64906 2.68517 0.68471 -1.48926 -1.48436 2.79836 0.62440 -0.54030 1.46017 -2.64905 -2.68518 -0.68471 1.48925 1.48436 -2.79836 -0.62440 -0.34519 2.91446 1.73439 -1.28914 -2.44124 0.81841 0.65804 -2.51061 -1.28588 1.82866 2.85339 -0.31526 0.34520 -2.91446 -1.73439 1.28914 2.44124 -0.81842 -0.65804 2.51061 1.28587 -1.82867 -2.85339 0.31526 0.00000 -3.01972 3.01972 0.00000 0.03129 3.13479 -3.08302 0.02048 -0.03129 -3.13479 3.08302 -0.02047 0.00000 3.10412 -3.10411 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000067 0.004092 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.776517e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 2 3 10 11 4 6 12 5 7 13 5 14 15 8 16 9 17 9 18 19 1.5576 1.5576 1.1023 1.1055 1.5341 1.5271 1.1052 1.5341 1.5271 1.1052 1.3649 1.0952 1.0952 1.3756 1.0996 1.3756 1.0996 1.4686 1.1 1.1 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 10 1 1 1 4 4 6 1 1 1 5 5 7 2 2 5 3 3 4 2 2 8 3 3 9 6 6 9 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 10 11 10 11 11 4 6 12 6 12 12 5 7 13 7 13 13 5 14 14 4 15 15 8 16 16 9 17 17 9 18 18 8 19 19 104.1277 112.9076 108.8421 112.9074 108.8424 109.0272 101.7281 113.2936 111.9246 107.1647 112.916 109.5753 101.7283 113.2933 111.9245 107.1655 112.9157 109.5751 110.8476 123.0782 125.6849 110.8473 123.0784 125.6849 125.9367 116.5766 117.4709 125.9364 116.5772 117.4707 129.5608 116.2182 114.1938 129.5613 116.2183 114.1932 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 6 6 12 12 1 1 4 4 12 12 1 1 7 7 13 13 1 1 5 5 13 13 2 2 14 14 2 2 16 16 3 3 17 17 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 4 6 12 4 6 12 4 6 12 5 7 13 5 7 13 5 7 13 5 14 5 14 5 14 8 16 8 16 8 16 4 15 4 15 4 15 9 17 9 17 9 17 3 15 3 15 9 18 9 18 8 19 8 19 7 19 7 30.9577 -83.7217 151.7714 153.7851 39.1057 -85.4013 -85.0051 160.3155 35.8085 -30.9578 83.7225 -151.7711 -153.7853 -39.105 85.4014 85.0048 -160.3148 -35.8085 -19.7796 167.019 99.3525 -73.8489 -139.8979 46.9007 37.7541 -143.7338 -73.6292 104.8829 163.5258 -17.9621 19.7795 -167.0194 -99.3526 73.8484 139.8976 -46.9013 -37.7554 143.7319 73.6284 -104.8843 -163.5266 17.9607 0.0 -172.985 172.9854 0.0004 1.7347 179.7064 -176.7655 1.2062 -1.7343 -179.7066 176.7665 -1.2058 0.0003 178.0061 -178.0049 -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 = -0.0001|-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 = 0.0|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 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0.04916 0.03128 -0.01844 0.06940 -0.08808 0.00337 -0.07999 -0.02281 -0.03976 -0.01893 -0.05389 -0.03983 -0.03775 0.06959 0.01109 -0.05399 -0.10289 0.09192 -0.02332 -0.03933 0.07887 -0.00961 0.04786 0.02304 -0.05144 -0.05017 0.00711 0.00056 -0.01191 -0.00416 -0.01042 -0.06939 0.00194 0.08442 0.00362 -0.01001 -0.03703 -0.25183 -0.02321 -0.13208 -0.15531 0.12410 -0.06700 0.06899 0.24146 0.51854 0.02205 0.18357 0.55565 0.41781 -0.68092 -0.44903 -0.00938 0.27108 -0.65021 -0.63013 0.01942 -0.00660 -0.00670 -0.00078 -0.00618 0.00423 -0.00190 -0.00069 -0.00709 0.00033 -0.00031 -0.00077 0.00228 0.00302 0.00033 0.00056 0.00001 0.00028 -0.00408 -0.00273 0.00567 -0.00135 0.01383 0.01090 0.00069 -0.00480 -0.04680 0.05413 0.02957 0.08978 0.07260 0.07531 -0.03167 0.10300 0.02782 -0.12234 -0.08204 0.06176 0.03339 -0.04620 -0.00019 -0.00356 -0.05579 -0.00111 0.67594 0.57253 0.23105 -0.47948 -0.28292 -0.43704 0.23131 -0.16030 0.10827 -0.29686 0.09706 0.48673 0.11239 0.69442 -0.52179 -0.04130 -0.51052 -0.22648 -0.97606 0.19171 -1.05023 -0.29140 -0.56116 0.22663 -0.26548 0.28740 -2.19137 0.14751 -0.47584 -0.38996 0.26412 -0.04803 0.97208 0.40199 -0.49425 -0.21431 0.35845 -0.54829 -0.60446 1.08464 -1.23967 -0.74602 1.68107 3.16578 -0.98149 0.40250 -0.44145 -1.60024 -0.83633 0.32516 1.20547 -0.17328 0.06520 -0.08013 -1.64248 -0.92592 -0.00922 -0.74611 -1.41272 -0.96359 1.90528 1.49770 -0.04461 -1.16928 2.47525 2.07551 -0.12434 0.07370 0.05961 0.05291 0.03534 -0.04968 0.01516 0.00770 0.03561 0.00002 -0.00014 -0.00022 -0.00017 -0.00028 -0.00005 -0.00012 0.00003 -0.00010 0.01580 0.06401 0.03003 -0.02662 0.06467 0.06392 -0.03528 0.06281 -0.07794 0.06252 -0.11147 0.09357 -0.07240 0.07527 -0.03230 -0.11436 0.03322 0.13577 -0.08252 -0.03658 0.03130 -0.03424 -0.00263 -0.00352 0.01978 -0.00384 0.06359 0.03506 -0.01588 -0.01609 0.00004 -0.02623 -0.00818 0.02655 0.02860 -0.01535 -0.04909 0.03133 -0.01849 -0.06957 -0.08794 -0.00356 -0.08001 0.02294 -0.03978 -0.01904 0.05390 -0.03978 0.03675 0.07010 -0.01095 -0.05415 0.11818 0.07115 0.02306 -0.03942 0.07922 -0.01020 -0.04696 -0.02317 -0.05140 -0.05006 -0.00723 -0.00065 -0.01194 0.00414 0.00927 -0.06958 0.00133 -0.08448 -0.00364 0.01003 0.03678 -0.25185 -0.02328 0.13231 0.15467 0.12470 -0.06684 -0.09255 0.23355 0.51824 -0.02150 0.18358 -0.55557 0.41841 -0.68145 0.44831 -0.00968 0.26997 0.65046 0.63023 0.01942 -0.00660 0.00669 -0.00078 0.00617 0.00423 -0.00189 0.00070 0.00710 -0.00041 0.00019 0.00189 0.00149 0.00304 -0.00004 0.00056 0.00000 0.00028 -0.00408 -0.00273 -0.00567 -0.00135 -0.01384 0.01090 0.00071 0.00481 -0.04678 0.05416 -0.02958 0.08986 -0.07256 0.07546 -0.03189 -0.10285 0.02854 0.12219 -0.08199 -0.06166 0.03320 -0.04617 0.00020 -0.00353 0.05578 0.00086 0.67542 0.57207 -0.23331 -0.47637 0.28740 -0.43737 0.23151 0.16012 -0.10955 -0.29713 -0.09550 0.48674 0.11208 -0.69573 -0.52071 0.03988 -0.51072 0.22869 -0.97661 0.19011 1.05037 -0.29023 0.55792 0.23371 0.26471 0.28444 2.18073 -0.26329 0.47456 -0.39191 0.27194 -0.06004 -0.96865 -0.40321 -0.49337 -0.21323 -0.35863 0.54832 -0.60335 -1.08641 1.23117 -0.76998 1.65326 -3.17726 0.98315 -0.40258 0.43950 -1.59863 -0.83604 -0.32560 -1.20523 -0.17946 0.06442 0.23977 -1.62748 -0.92592 0.00825 -0.74592 1.41227 -0.96471 1.90632 -1.49548 -0.04437 -1.16513 -2.47673 -2.07647 -0.12426 0.07375 -0.05966 0.05290 -0.03530 -0.04976 0.01518 -0.00772 -0.03574 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17427 0.81418 0.72437 0.64243 0.93306 0.84806 0.89119 0.33104 0.05642 0.15251 1.17425 0.81411 0.72928 0.60478 0.87726 0.91624 0.87114 0.05869 0.10748 0.06791 1.17425 0.81411 0.72927 0.60485 0.87720 0.91624 0.87113 0.05867 0.10757 0.06789 1.17446 0.81407 0.76046 0.48857 0.78610 0.92889 0.87928 0.20423 0.04363 0.14445 1.17446 0.81407 0.76047 0.48854 0.78609 0.92890 0.87928 0.20422 0.04360 0.14448 1.17445 0.81402 0.75741 0.49473 0.88689 0.94082 0.76021 -0.03335 0.13653 0.23010 1.17445 0.81402 0.75743 0.49475 0.88684 0.94084 0.76015 -0.03337 0.13651 0.23014 1.17438 0.81410 0.75363 0.51503 0.93508 0.90988 0.78254 0.09083 0.01970 0.24009 1.17438 0.81410 0.75362 0.51511 0.93506 0.90987 0.78251 0.09094 0.01974 0.24014 0.51716 0.23693 0.51719 0.25616 0.52165 0.24412 0.52164 0.24413 0.52037 0.24027 0.52039 0.24026 0.52217 0.26439 0.52220 0.26434 0.52176 0.27537 0.52175 0.27532 -0.2323 -0.0002 0.1311 0.2667 -51.9287 -48.7854 -54.9175 -0.0009 -0.6237 -0.0008 -0.0515 3.0918 -3.0403 -0.0009 -0.6237 -0.0008 13.0820 -0.0006 -0.8405 -0.8063 -0.0008 -6.7943 -7.2040 0.0006 -2.3366 -0.0003 -567.5394 -436.7115 -228.1598 -0.0108 -6.8449 0.0030 -0.0005 11.3744 0.0044 -164.2074 -129.5206 -119.2012 -0.0029 0.0156 0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19CCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.557556 0.000000 1.557560 2.456881 0.000000 2.398120 1.534138 2.388945 0.000000 2.398124 2.388951 1.534135 1.364942 0.000000 2.576678 1.527122 3.200834 2.463433 3.234931 0.000000 2.576674 3.200839 1.527120 3.234938 2.463442 3.220854 0.000000 3.077688 2.586513 3.209099 3.199562 3.498830 1.375578 2.573424 0.000000 3.077682 3.209099 2.586506 3.498830 3.199562 2.573420 1.375576 1.468644 0.000000 1.102324 2.231080 2.231081 3.362590 3.362592 2.738407 2.738396 3.011293 3.011283 0.000000 1.105508 2.181820 2.181828 2.834492 2.834497 3.488324 3.488323 4.156852 4.156846 1.797736 0.000000 2.220996 1.105162 3.403769 2.212540 3.263939 2.164350 4.274512 3.444486 4.249691 2.769792 2.412888 0.000000 2.220998 3.403767 1.105163 3.263931 2.212534 4.274509 2.164346 4.249693 3.444480 2.769793 2.412895 4.218459 0.000000 3.448287 2.321032 3.446731 1.095229 2.192407 2.982606 4.172260 3.799174 4.279593 4.384341 3.792467 2.677092 4.279588 0.000000 3.448292 3.446737 2.321031 2.192408 1.095229 4.172248 2.982616 4.279587 3.799171 4.384344 3.792477 4.279598 2.677090 2.642696 0.000000 3.496527 2.245846 4.270195 3.156927 4.158657 1.099615 4.301351 2.120587 3.518792 3.593623 4.275076 2.410856 5.334859 3.373155 5.056336 0.000000 3.496521 4.270203 2.245850 4.158677 3.156952 4.301351 1.099615 3.518792 2.120584 3.593599 4.275074 5.334863 2.410856 5.056364 3.373190 5.368907 0.000000 4.134634 3.542397 4.286259 4.149301 4.522386 2.106955 3.474702 1.100020 2.165902 3.944694 5.203354 4.261233 5.306314 4.583845 5.222593 2.368923 4.282234 0.000000 4.134626 4.286260 3.542393 4.522393 4.149309 3.474697 2.106955 2.165896 1.100021 3.944677 5.203346 5.306311 4.261229 5.222609 4.583854 4.282232 2.368920 2.370265 0.000000 2.3717535 2.0985182 1.5195168 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2753 LenP2D= 10485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.225304192241 -348.278430587310 -0.053126395069 -348.393498240972 -0.115067653662 -348.394318583478 -0.000820342506 -348.394851431245 -0.000532847767 -348.394877231363 -0.000025800118 -348.394895656868 -0.000018425505 -348.395018853059 -0.000123196191 -348.395019142512 -0.000000289453 -348.395019042200 0.000000100312 -348.395019197539 -0.000000155339 -348.395019213618 -0.000000016079 -348.395019213637 -0.000000000019 -348.395019213666 -0.000000000029 -348.395019213670 -0.000000000004 -348.395019214 15 3.470878159469e+02 -1.665349510630e+03 5.415038935906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19665880. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.13945049e-02 -7.81309007e-05 5.15637317e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003360614 0.000003908 0.014577381 -0.003907002 0.006980722 0.012515415 -0.003843813 -0.006938478 0.012478333 -0.003563938 0.014493970 -0.009045901 -0.003564336 -0.014528653 -0.009076398 -0.014341746 0.021196188 0.001494482 -0.014357235 -0.021138195 0.001523606 0.015701577 -0.009851930 -0.004416815 0.015524834 0.009815677 -0.004406590 0.004848979 -0.000001217 0.001624538 -0.004804916 -0.000003654 -0.000350429 -0.000781116 0.008107934 0.001268754 -0.000753535 -0.008096916 0.001259389 -0.002163774 0.007232673 -0.007150827 -0.002174816 -0.007241107 -0.007172637 0.001548787 0.007387377 -0.001201522 0.001574221 -0.007440324 -0.001208712 0.005852061 0.004339100 -0.001356977 0.005845153 -0.004317075 -0.001355089 0.021196188 0.008308979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -348.402224438090 -348.402447163023 -0.000222724933 -348.402440101666 0.000007061357 -348.402451037798 -0.000010936132 -348.402504916901 -0.000053879104 -348.402505145218 -0.000000228316 -348.402505201114 -0.000000055897 -348.402505335242 -0.000000134127 -348.402505348985 -0.000000013743 -348.402505349024 -0.000000000039 -348.402505349061 -0.000000000037 -348.402505349073 -0.000000000012 -348.402505349 12 3.464613058872e+02 -1.654083447324e+03 5.362580551865e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19665053. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -9.906154 -9.906145 -9.901894 -9.901876 -9.898998 -9.898816 -9.896304 -9.895824 -9.888762 -0.781455 -0.706571 -0.693069 -0.635063 -0.601308 -0.570503 -0.484134 -0.479732 -0.458470 -0.432821 -0.430645 -0.384260 -0.382603 -0.343223 -0.335554 -0.321047 -0.306794 -0.299001 -0.285409 -0.283953 -0.262454 -0.205459 -0.187307 -0.060358 -0.015651 0.053112 0.092870 0.123586 0.125133 0.129660 0.131671 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-0.79334 -0.15800 1.21510 -0.25501 0.16484 0.09339 -1.68253 -0.76924 0.03508 0.83229 1.32474 -0.79556 1.84615 -1.50178 0.19348 -1.03429 -2.39514 -2.11210 -0.12987 0.06049 0.04886 0.05021 0.01757 -0.04428 0.02179 -0.01098 0.04587 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17431 0.81421 0.72411 0.65315 0.93140 0.83783 0.88312 0.29655 0.06291 0.15291 1.17433 0.81413 0.72788 0.62532 0.86498 0.90686 0.85838 0.07490 0.10585 0.07154 1.17433 0.81413 0.72788 0.62532 0.86497 0.90688 0.85837 0.07484 0.10591 0.07154 1.17452 0.81411 0.75991 0.50894 0.76705 0.91612 0.87947 0.21920 0.04362 0.13300 1.17452 0.81411 0.75991 0.50894 0.76703 0.91613 0.87947 0.21919 0.04363 0.13301 1.17451 0.81405 0.75757 0.51702 0.86968 0.92978 0.75685 -0.01892 0.13752 0.23250 1.17451 0.81405 0.75756 0.51702 0.86968 0.92979 0.75685 -0.01891 0.13751 0.23250 1.17443 0.81414 0.75329 0.52984 0.92094 0.89828 0.77892 0.08879 0.01475 0.24284 1.17443 0.81414 0.75329 0.52984 0.92095 0.89828 0.77892 0.08882 0.01471 0.24284 0.51330 0.24976 0.51428 0.26486 0.51706 0.25754 0.51706 0.25754 0.51341 0.25476 0.51341 0.25476 0.51682 0.27221 0.51682 0.27221 0.51679 0.28819 0.51679 0.28819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.530510 -0.224172 -0.224168 -0.215933 -0.215934 -0.170549 -0.170553 -0.216230 -0.216223 0.236933 0.220867 0.225407 0.225406 0.231831 0.231831 0.210977 0.210977 0.195022 0.195020 0.00000 -2.92784455e-02 6.82207688e-07 1.93360261e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0744 0.0000 0.0491 0.0892 -53.0152 -48.4368 -54.8134 -0.0007 -1.0337 0.0000 -0.9267 3.6517 -2.7249 -0.0007 -1.0337 0.0000 16.2450 0.0002 -3.0434 -0.1473 0.0026 -6.6339 -6.7100 -0.0010 -3.3130 -0.0005 -565.0353 -451.4566 -242.4597 -0.0094 -6.7088 -0.0071 -0.0018 18.0405 -0.0003 -166.3152 -130.4109 -124.6859 -0.0023 0.9536 -0.0011 0 -348.4025053 7.482E-9 1.206E-4 -0.6889987,2.7149141,-2.0259154,-0.0005086,-0.7685138,-0.0000295 C01 [X(C9H10)] -0.0292784 0.0000007 0.019336 @ -0.000149874 -0.000000300 -0.000489454 0.000088005 0.000062461 0.000176171 0.000086975 -0.000064150 0.000179380 0.000037734 0.000018057 -0.000183728 0.000038517 -0.000016743 -0.000183676 -0.000082651 -0.000134585 -0.000097922 -0.000082327 0.000134910 -0.000098902 0.000108993 -0.000193264 0.000064267 0.000113521 0.000194008 0.000064180 -0.000067994 -0.000000098 0.000229347 0.000133426 -0.000000455 0.000154848 0.000037067 -0.000166234 0.000009660 0.000037134 0.000166532 0.000009925 0.000014977 -0.000042195 0.000131499 0.000014960 0.000042313 0.000131861 -0.000067478 -0.000052735 -0.000018686 -0.000068238 0.000052960 -0.000018929 -0.000095990 -0.000002490 -0.000029914 -0.000096758 0.000002009 -0.000029927 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19CCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138441 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19CCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32119.inp" -scrdir="/scratch/" chk=000138441-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 000138441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000347 0.000120 0.006014 0.002125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.713677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.9615899706 110 256 110 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19CCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.557557 0.000000 1.557560 2.456881 0.000000 2.398121 1.534138 2.388946 0.000000 2.398124 2.388951 1.534135 1.364942 0.000000 2.576678 1.527121 3.200834 2.463433 3.234931 0.000000 2.576674 3.200838 1.527119 3.234938 2.463442 3.220854 0.000000 3.077688 2.586512 3.209099 3.199562 3.498830 1.375578 2.573423 0.000000 3.077681 3.209098 2.586505 3.498830 3.199562 2.573420 1.375576 1.468644 0.000000 1.102324 2.231080 2.231082 3.362591 3.362593 2.738407 2.738396 3.011293 3.011283 0.000000 1.105508 2.181820 2.181828 2.834492 2.834497 3.488324 3.488323 4.156852 4.156846 1.797736 0.000000 2.220996 1.105163 3.403769 2.212540 3.263939 2.164350 4.274512 3.444486 4.249690 2.769792 2.412887 0.000000 2.220998 3.403767 1.105163 3.263931 2.212534 4.274510 2.164346 4.249693 3.444480 2.769794 2.412896 4.218459 0.000000 3.448287 2.321032 3.446731 1.095228 2.192407 2.982606 4.172260 3.799173 4.279593 4.384342 3.792467 2.677092 4.279588 0.000000 3.448291 3.446737 2.321031 2.192408 1.095229 4.172248 2.982616 4.279586 3.799171 4.384344 3.792476 4.279597 2.677089 2.642695 0.000000 3.496528 2.245846 4.270196 3.156927 4.158657 1.099614 4.301350 2.120587 3.518791 3.593623 4.275076 2.410857 5.334859 3.373155 5.056335 0.000000 3.496521 4.270202 2.245850 4.158678 3.156952 4.301352 1.099616 3.518793 2.120584 3.593600 4.275074 5.334863 2.410856 5.056364 3.373189 5.368907 0.000000 4.134635 3.542396 4.286259 4.149301 4.522385 2.106955 3.474702 1.100020 2.165902 3.944695 5.203353 4.261233 5.306314 4.583845 5.222592 2.368922 4.282234 0.000000 4.134626 4.286259 3.542392 4.522393 4.149309 3.474697 2.106955 2.165896 1.100021 3.944677 5.203346 5.306311 4.261229 5.222609 4.583854 4.282231 2.368920 2.370264 0.000000 C9H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19CCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.3717535 2.0985184 1.5195170 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= 2775 NPrTT= 14080 LenC2= 2753 LenP2D= 10485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.59D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.251352181851 -348.298586105114 -0.047233923263 -348.401208155586 -0.102622050472 -348.401861401342 -0.000653245756 -348.402427412875 -0.000566011533 -348.402461965479 -0.000034552605 -348.402481788730 -0.000019823251 -348.402506958623 -0.000025169893 -348.402507233018 -0.000000274396 -348.402507225556 0.000000007462 -348.402507264959 -0.000000039403 -348.402507268126 -0.000000003167 -348.402507268159 -0.000000000033 -348.402507268196 -0.000000000036 -348.402507268201 -0.000000000006 -348.402507268 15 3.464613200843e+02 -1.654083653015e+03 5.362582356922e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19665237. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19664708. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.16D-15 1.67D-09 XBig12= 2.83D+02 1.26D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.16D-15 1.67D-09 XBig12= 8.95D+01 2.31D+00. 57 vectors produced by pass 2 Test12= 4.16D-15 1.67D-09 XBig12= 3.58D-01 7.30D-02. 57 vectors produced by pass 3 Test12= 4.16D-15 1.67D-09 XBig12= 1.04D-04 1.99D-03. 31 vectors produced by pass 4 Test12= 4.16D-15 1.67D-09 XBig12= 5.61D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 4.16D-15 1.67D-09 XBig12= 3.24D-13 7.47D-08. 1 vectors produced by pass 6 Test12= 4.16D-15 1.67D-09 XBig12= 2.05D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.573 0.000 104.078 0.192 0.000 64.376 164.560 -0.001 242.138 -0.587 0.000 101.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT495.700S 2017-07-12T15:08:07.000+02:00 -9.90615 -9.90614 -9.90189 -9.90188 -9.89900 -9.89882 -9.89629 -9.89581 -9.88876 -0.78145 -0.70657 -0.69307 -0.63506 -0.60131 -0.57050 -0.48413 -0.47973 -0.45847 -0.43282 -0.43064 -0.38426 -0.38260 -0.34322 -0.33555 -0.32105 -0.30679 -0.29900 -0.28541 -0.28395 -0.26245 -0.20545 -0.18731 -0.06036 -0.01564 0.05311 0.09287 0.12358 0.12513 0.12967 0.13169 0.13705 0.14277 0.15204 0.16345 0.16957 0.17453 0.18868 0.22087 0.23216 0.24721 0.26145 0.27023 0.28401 0.28583 0.29916 0.30112 0.31298 0.33047 0.33693 0.35585 0.36464 0.37836 0.38281 0.39908 0.41036 0.42309 0.43050 0.43100 0.44864 0.46114 0.47038 0.48596 0.50108 0.53533 0.55681 0.58949 0.59211 0.63176 0.65424 0.66379 0.67432 0.72711 0.79176 0.87881 0.90987 0.93819 0.95067 0.96762 1.00997 1.01376 1.05364 1.07305 1.14634 1.16806 1.18345 1.21280 1.25744 1.25944 1.34459 1.35948 1.48351 22.33410 22.47552 22.54398 22.58655 22.63753 22.66239 22.67883 22.69816 22.73215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.530529 -0.224185 -0.224183 -0.215768 -0.215769 -0.170653 -0.170656 -0.216189 -0.216182 0.236933 0.220865 0.225407 0.225406 0.231752 0.231752 0.211001 0.211001 0.195000 0.194998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C -0.072732 0.001221 0.001223 0.015984 0.015983 0.040348 0.040345 -0.021189 -0.021184 0.00000 -3.05282607e-02 5.18861462e-06 1.70493377e-02 9.15734172e+01 -1.76414984e-04 1.04078300e+02 1.91511635e-01 3.65813656e-05 6.43758487e+01 -16.7026 -12.1432 -0.0007 -0.0006 -0.0005 9.2830 199.0651 213.4170 317.4057 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 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 199.0589 213.4162 317.4056 338.5074 397.5792 506.0163 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