Gaussian 09 GINC-KIMIK2132 CBGUSER 000078508 EM64L-G09RevD.01 13-Jun-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 102.0703 0 1 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23565.inp" -scrdir="/scratch/" chk=000078508.chk nprocshared=8 mem=31GB #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 000078508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 5 6 8 18 19 4 5 9 10 7 11 12 13 14 7 8 15 16 17 1.4327 1.383 1.455 1.019 1.0191 1.5248 1.522 1.0976 1.095 1.4963 1.0955 1.0962 1.0949 1.0971 1.3444 1.4954 1.0862 1.0959 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 18 4 4 4 5 5 9 3 3 3 7 7 11 1 1 1 3 3 13 1 1 7 4 4 6 2 2 2 6 6 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 18 19 19 5 9 10 9 10 10 7 11 12 11 12 12 3 13 14 13 14 14 7 8 8 6 15 15 6 16 17 16 17 17 114.7464 110.0585 110.086 106.7745 109.7799 108.9526 110.3823 109.1592 110.884 107.6279 111.0615 109.5577 110.1012 110.0063 108.6685 107.3687 111.9087 107.3716 108.8529 109.8661 111.2692 107.3935 123.6601 113.7013 122.6385 122.5344 117.178 120.2807 111.9481 109.0318 108.5878 109.2962 111.3604 106.4427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 18 18 18 19 19 19 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 11 11 12 12 1 1 8 8 1 1 1 7 7 7 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 13 14 7 8 6 16 17 6 16 17 7 11 12 7 11 12 7 11 12 1 13 14 1 13 14 1 13 14 6 15 6 15 6 15 4 15 4 15 2 16 17 2 16 17 -46.9783 -167.6152 76.4215 16.0896 -164.0468 59.5035 -179.4403 -63.8517 -57.9259 63.1303 178.7189 -40.1703 -161.897 80.2401 79.319 -42.4077 -160.2707 -162.7007 75.5726 -42.2904 59.624 178.7996 -62.4019 -59.7387 59.4369 178.2354 -178.1434 -58.9678 59.8307 11.4391 -167.607 132.9035 -46.1426 -109.8159 71.1381 2.1924 -178.7904 -177.6593 1.358 62.1431 -58.76 -176.0798 -117.9918 121.1051 3.7853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 114 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= 2485 NPrTT= 12447 LenC2= 2438 LenP2D= 9033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.64D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00830 0.00953 0.01007 0.01512 0.01718 0.02247 0.03301 0.03640 0.03818 0.04817 0.04890 0.05266 0.05699 0.06258 0.06560 0.07904 0.08280 0.09116 0.10575 0.11006 0.11748 0.12504 0.13655 0.15677 0.16000 0.16438 0.19271 0.19712 0.21986 0.23460 0.24186 0.28755 0.29547 0.31726 0.32798 0.33611 0.33892 0.34014 0.34124 0.34153 0.34218 0.34280 0.34343 0.35126 0.36022 0.40121 0.44503 0.44766 0.46082 0.55638 RFO step: Lambda=-7.73113258D-07. 1 2 3 0.00211121 0.00000328 0.00000000 0.00000292 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.80159 2.67683 2.80086 1.94080 1.94005 2.92582 2.90595 2.08993 2.09054 2.87239 2.09311 2.09808 2.08255 2.09685 2.57688 2.87233 2.07040 2.09129 2.08697 2.00293 1.96725 1.95314 1.93217 1.91468 1.91858 1.94066 1.89882 1.91156 1.87880 1.92424 1.91744 1.92355 1.91623 1.93179 1.84927 1.94506 1.82732 1.88687 1.96456 1.92653 1.90967 2.15216 1.92518 2.20585 2.14902 2.07528 2.05805 2.01278 1.87468 1.90275 1.90013 1.89784 1.87071 -0.77491 -2.90333 1.34524 0.20804 -2.93376 1.09441 -3.06718 -1.04568 -1.09691 1.02469 3.04619 -0.76443 -2.87859 1.37325 1.32284 -0.79132 -2.82266 -2.88159 1.28744 -0.74391 1.06526 3.11221 -1.03167 -1.03406 1.01289 -3.13099 -3.08335 -1.03640 1.10290 0.23099 -2.86551 2.34587 -0.75063 -1.90184 1.28485 0.07067 -3.11559 -3.07069 0.02623 1.07550 -1.03231 -3.06499 -2.06630 2.10907 0.07640 0.00000 -0.00030 -0.00020 0.00001 0.00000 0.00005 -0.00009 0.00004 -0.00002 0.00008 -0.00007 0.00004 0.00004 -0.00002 0.00005 0.00010 -0.00002 0.00004 0.00000 0.00006 0.00007 0.00015 -0.00009 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00003 0.00008 -0.00005 0.00004 0.00004 -0.00008 -0.00004 -0.00003 0.00007 0.00003 0.00005 0.00004 -0.00004 -0.00004 -0.00005 0.00000 0.00001 0.00007 0.00001 0.00002 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00006 0.00004 0.00001 -0.00005 0.00005 0.00080 0.00001 -0.00124 -0.00026 -0.00027 -0.00005 -0.00032 -0.00003 -0.00021 -0.00017 -0.00022 -0.00011 -0.00008 -0.00033 0.00001 0.00058 -0.00012 0.00008 -0.00026 0.00003 0.00056 0.00105 0.00021 0.00024 -0.00034 0.00014 -0.00016 0.00044 -0.00033 -0.00039 0.00062 -0.00053 0.00062 -0.00032 0.00003 -0.00007 -0.00017 -0.00041 -0.00010 0.00102 -0.00037 0.00009 -0.00018 0.00010 0.00015 -0.00026 0.00012 0.00014 0.00047 -0.00026 0.00001 0.00033 -0.00077 0.00099 0.00125 0.00195 -0.00004 -0.00124 0.00135 0.00181 0.00102 -0.00023 0.00023 -0.00055 -0.00135 -0.00227 -0.00236 -0.00161 -0.00253 -0.00262 -0.00215 -0.00307 -0.00317 -0.00013 -0.00046 -0.00026 0.00024 -0.00008 0.00012 0.00048 0.00015 0.00036 0.00208 0.00177 0.00300 0.00269 0.00322 0.00292 -0.00163 -0.00133 -0.00022 0.00007 0.00113 0.00042 0.00115 -0.00012 -0.00083 -0.00010 -0.00008 -0.00059 -0.00029 0.00005 0.00004 0.00006 -0.00030 0.00016 0.00009 0.00019 -0.00015 0.00022 0.00017 0.00007 -0.00006 -0.00010 0.00004 0.00004 0.00024 0.00050 0.00077 0.00094 0.00016 -0.00007 0.00011 0.00004 -0.00017 0.00011 -0.00003 -0.00021 0.00001 -0.00012 0.00021 -0.00011 0.00024 0.00009 0.00012 0.00003 -0.00021 0.00029 -0.00034 0.00033 0.00012 -0.00045 -0.00045 0.00012 0.00037 0.00015 0.00051 0.00084 -0.00066 -0.00058 -0.00029 0.00190 0.00202 0.00233 -0.00161 0.00023 0.00176 0.00139 0.00176 0.00019 -0.00018 0.00019 -0.00166 -0.00180 -0.00202 -0.00184 -0.00197 -0.00220 -0.00178 -0.00191 -0.00214 -0.00033 -0.00025 -0.00062 -0.00032 -0.00024 -0.00061 -0.00025 -0.00018 -0.00055 0.00207 0.00089 0.00208 0.00090 0.00243 0.00125 -0.00048 0.00068 -0.00263 -0.00146 -0.00176 -0.00203 -0.00100 0.00015 -0.00012 0.00091 0.00072 -0.00058 -0.00153 -0.00021 -0.00023 0.00001 -0.00062 0.00013 -0.00012 0.00001 -0.00037 0.00011 0.00009 -0.00026 -0.00005 0.00048 -0.00007 0.00013 -0.00002 0.00053 0.00132 0.00199 0.00037 0.00017 -0.00024 0.00017 -0.00032 0.00055 -0.00035 -0.00060 0.00063 -0.00064 0.00083 -0.00043 0.00027 0.00002 -0.00005 -0.00038 -0.00030 0.00131 -0.00071 0.00041 -0.00006 -0.00035 -0.00030 -0.00013 0.00049 0.00029 0.00098 0.00058 -0.00065 -0.00025 -0.00106 0.00288 0.00327 0.00428 -0.00165 -0.00101 0.00311 0.00320 0.00278 -0.00004 0.00005 -0.00037 -0.00301 -0.00407 -0.00439 -0.00344 -0.00450 -0.00482 -0.00393 -0.00499 -0.00531 -0.00046 -0.00071 -0.00088 -0.00007 -0.00033 -0.00050 0.00023 -0.00003 -0.00020 0.00415 0.00265 0.00508 0.00359 0.00566 0.00417 -0.00211 -0.00065 -0.00285 -0.00139 -0.00062 -0.00161 0.00015 0.00004 -0.00095 0.00081 2.80231 2.67625 2.79933 1.94059 1.93982 2.92584 2.90533 2.09006 2.09042 2.87241 2.09274 2.09819 2.08264 2.09659 2.57683 2.87281 2.07032 2.09142 2.08696 2.00346 1.96857 1.95513 1.93254 1.91485 1.91834 1.94083 1.89850 1.91211 1.87844 1.92364 1.91807 1.92291 1.91706 1.93136 1.84954 1.94509 1.82727 1.88650 1.96425 1.92784 1.90897 2.15257 1.92512 2.20549 2.14872 2.07514 2.05853 2.01306 1.87567 1.90333 1.89948 1.89759 1.86965 -0.77203 -2.90006 1.34952 0.20639 -2.93477 1.09752 -3.06397 -1.04289 -1.09695 1.02474 3.04582 -0.76744 -2.88265 1.36886 1.31939 -0.79582 -2.82749 -2.88552 1.28245 -0.74921 1.06481 3.11150 -1.03255 -1.03414 1.01256 -3.13149 -3.08313 -1.03643 1.10270 0.23514 -2.86285 2.35096 -0.74704 -1.89618 1.28901 0.06856 -3.11624 -3.07354 0.02484 1.07488 -1.03392 -3.06484 -2.06627 2.10812 0.07720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000054 0.007977 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.816049e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 5 6 8 18 19 4 5 9 10 7 11 12 13 14 7 8 15 16 17 1.4825 1.4165 1.4822 1.027 1.0266 1.5483 1.5378 1.1059 1.1063 1.52 1.1076 1.1103 1.102 1.1096 1.3636 1.52 1.0956 1.1067 1.1044 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 8 8 18 4 4 4 5 5 9 3 3 3 7 7 11 1 1 1 3 3 13 1 1 7 4 4 6 2 2 2 6 6 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 18 19 19 5 9 10 9 10 10 7 11 12 11 12 12 3 13 14 13 14 14 7 8 8 6 15 15 6 16 17 16 17 17 114.7592 112.7148 111.9069 110.7052 109.7029 109.9263 111.1916 108.7942 109.5245 107.6473 110.2511 109.8615 110.2115 109.7918 110.6835 105.9553 111.4439 104.6978 108.1098 112.5608 110.3819 109.4161 123.3097 110.3046 126.3856 123.1297 118.9046 117.9174 115.3236 107.4115 109.0193 108.8695 108.7383 107.1836 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 5 5 18 18 18 19 19 19 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 11 11 12 12 1 1 8 8 1 1 1 7 7 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 13 14 7 8 6 16 17 6 16 17 7 11 12 7 11 12 7 11 12 1 13 14 1 13 14 1 13 14 6 15 6 15 6 15 4 15 4 15 2 16 17 2 16 -44.3994 -166.3487 77.0763 11.9198 -168.0918 62.7051 -175.7362 -59.9128 -62.8482 58.7105 174.5339 -43.7987 -164.9309 78.6815 75.793 -45.3392 -161.7268 -165.1029 73.7649 -42.6227 61.0351 178.3166 -59.1103 -59.2474 58.0341 -179.3928 -176.6631 -59.3816 63.1915 13.2349 -164.1814 134.4087 -43.0077 -108.9673 73.6163 4.0492 -178.5104 -175.9373 1.503 61.6216 -59.1472 -175.6108 -118.3904 120.8408 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 102.0703 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.926181 0.000000 2.448787 5.060360 0.000000 2.918079 4.774871 1.524822 0.000000 1.432727 4.125231 1.522017 2.492464 0.000000 1.383024 2.445318 2.793852 2.491940 2.371578 0.000000 2.404401 3.489713 2.490732 1.496270 2.754759 1.344364 0.000000 2.410720 1.454983 4.275779 3.884165 3.697322 1.495378 2.492380 0.000000 2.700722 5.407220 1.097589 2.148704 2.148898 3.071647 2.888193 4.432341 0.000000 3.394057 6.008879 1.095014 2.164993 2.168829 3.832738 3.422402 5.323539 1.769659 0.000000 3.793234 5.601535 2.154891 1.095491 3.423327 3.265256 2.135535 4.537197 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0.26059 1.81310 -0.40567 -0.57172 0.15528 0.08210 -0.09750 -0.28116 -0.03769 0.11757 -0.21491 -0.07193 0.09771 -0.14361 -0.12598 -0.06570 -0.03506 -0.01285 0.01289 -0.02284 -0.02272 0.01164 -0.08563 -0.01792 0.00004 0.00001 0.00001 -0.00016 -0.00010 -0.00009 -0.00005 -0.00006 0.00464 0.10987 -0.00301 -0.05236 -0.07469 0.02644 -0.05729 0.03326 0.07341 -0.14061 0.14018 -0.00891 0.04923 -0.05127 -0.00345 -0.04280 -0.06070 -0.13359 -0.03836 -0.00816 -0.02668 -0.03541 -0.03852 -0.00413 0.03961 0.05126 -0.01786 0.03998 -0.02951 0.05908 -0.04953 -0.08244 -0.00518 -0.02920 -0.03125 -0.00904 0.03615 0.02482 -0.01679 0.00855 0.00076 0.02175 0.01417 0.01235 -0.00224 -0.08617 -0.06564 -0.04977 -0.02619 0.00367 0.04090 -0.06229 0.08004 0.01510 -0.06642 -0.03818 0.02264 -0.12899 -0.13017 0.04237 -0.02799 -0.10960 -0.17120 0.09100 0.24025 -0.32884 -0.05901 0.21616 -0.07108 -0.10743 -0.19242 -0.10278 -0.05499 -1.13442 0.15769 -0.09526 0.02373 0.09252 -0.21532 0.11605 -0.10583 0.02445 0.31054 -0.03091 0.58177 -0.09882 0.01073 -0.00177 -0.00002 0.00581 -0.00053 -0.00154 -0.00704 -0.00264 -0.00037 0.00168 0.00016 -0.00042 0.00091 0.00036 0.00017 0.00103 0.00576 0.00149 -0.00883 -0.01453 -0.02767 0.00307 -0.01678 0.02229 0.05530 -0.09105 0.09057 -0.01111 0.03965 -0.05704 -0.00707 -0.02421 -0.05881 -0.12559 -0.03028 -0.00776 0.00275 -0.00282 -0.03533 -0.00408 0.58938 0.41654 -0.33104 0.15896 -0.18059 0.53044 -0.61409 -1.07324 -0.11951 -0.39874 -0.73305 -0.60587 0.54247 0.23664 0.45228 0.33475 -0.17796 0.29887 0.10040 -0.09172 0.00844 -0.06015 -0.34502 0.02894 -0.30385 0.03495 0.01306 -0.15728 0.32482 -0.13988 0.13772 -0.29494 0.14885 -0.18760 -0.49841 -0.03491 -0.11628 -0.37749 -1.43980 0.24854 0.43451 0.29831 -0.12190 -0.21189 0.06526 0.14823 0.52891 0.14412 -0.22983 2.10168 -0.20602 0.07779 0.07510 -0.06908 0.24841 0.06722 -0.10792 0.02728 0.13678 0.21180 -0.24381 0.25318 -0.02964 -0.00837 -0.00256 -0.01153 -0.02290 -0.05108 -0.07537 0.02237 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13224 0.85947 0.94060 0.88481 1.09932 1.09401 1.27186 0.25891 0.27073 0.43301 1.15939 0.83102 0.84887 0.74652 1.18430 0.95002 0.93263 0.54703 0.15644 0.14815 1.17422 0.81428 0.72511 0.60525 0.89953 0.86842 0.92490 0.15918 0.05499 0.20532 1.17421 0.81425 0.72589 0.60529 0.88688 0.88862 0.92374 0.09836 0.10205 0.19036 1.17434 0.81420 0.74678 0.59166 0.74612 0.94815 0.92296 0.05826 0.15691 0.16619 1.17442 0.81401 0.77308 0.25300 0.93589 0.78632 0.82483 -0.07810 -0.02642 0.18652 1.17428 0.81425 0.73789 0.47544 0.88780 0.92397 0.83494 0.07408 0.18974 0.29687 1.17423 0.81421 0.73154 0.65592 0.85285 0.93046 0.89346 0.10452 0.22766 0.16953 0.51532 0.25611 0.51662 0.26957 0.51668 0.26153 0.51683 0.27149 0.52027 0.25637 0.51938 0.27867 0.51786 0.25237 0.51633 0.25244 0.51731 0.25325 0.51023 0.23483 0.50709 0.21654 -2.9791 -0.1292 1.0499 3.1613 -55.3087 -46.6522 -47.6723 -1.7115 -0.0239 1.2383 -5.4309 3.2255 2.2054 -1.7115 -0.0239 1.2383 -51.2330 1.6659 0.1376 1.5712 1.9254 -2.6165 4.8586 2.3947 1.2695 0.5067 -1143.9528 -307.5993 -106.8508 -5.2878 -14.0717 -3.1702 -0.6968 5.5434 -2.6410 -193.6498 -160.8392 -76.9480 2.1366 3.5200 1.7141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.977658 0.000000 2.495909 5.197647 0.000000 2.974866 4.938062 1.548279 0.000000 1.482536 4.273086 1.537762 2.523346 0.000000 1.416517 2.536588 2.833949 2.536834 2.442018 0.000000 2.446944 3.630026 2.517294 1.520005 2.805736 1.363627 0.000000 2.410624 1.482150 4.327044 3.976225 3.765454 1.519970 2.574661 0.000000 2.730796 5.480268 1.105944 2.188019 2.164172 3.077736 2.897559 4.428506 0.000000 3.444403 6.176450 1.106264 2.204383 2.173851 3.892513 3.473129 5.396689 1.785703 0.000000 3.877453 5.767325 2.188443 1.107627 3.473066 3.320721 2.162730 4.640868 2.437320 2.636584 0.000000 3.591585 5.313872 2.194907 1.110258 2.931446 3.196234 2.176058 4.583520 3.091012 2.450510 1.770762 0.000000 2.059481 4.871216 2.208973 3.505584 1.102036 3.317170 3.844387 4.469979 2.524202 2.544061 4.348191 3.924009 0.000000 2.109934 4.310366 2.187343 2.762925 1.109606 2.831921 3.064174 4.087297 3.091384 2.540258 3.824396 2.743703 1.805190 0.000000 3.417052 3.863769 3.520720 2.262886 3.895098 2.111589 1.095607 2.790133 3.824628 4.410523 2.534349 2.720071 4.937064 4.064605 0.000000 2.654957 2.098356 4.653166 4.551092 4.101208 2.150125 3.270983 1.106664 4.506459 5.743113 5.116136 5.318094 4.602201 4.643372 3.552587 0.000000 3.350923 2.117376 4.874222 4.198767 4.575072 2.146733 2.685424 1.104379 4.965104 5.940350 4.686712 4.768943 5.387446 4.844435 2.444595 1.779467 0.000000 3.388238 1.027026 5.350679 4.907345 4.456235 2.826050 3.648370 2.104076 5.811301 6.254045 5.777285 5.075243 5.168327 4.250203 3.778651 2.981836 2.450993 0.000000 2.735142 1.026628 5.146533 5.181552 3.990331 2.815550 4.061042 2.094317 5.425344 6.064805 6.093019 5.559487 4.387157 4.036352 4.519877 2.408616 2.988030 1.689473 0.000000 4.1062905 1.3793489 1.1257934 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 102 102 102 102 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 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= 2485 NPrTT= 12447 LenC2= 2435 LenP2D= 8968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.92D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 101 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.512608202212 -364.562025028045 -0.049416825833 -364.681880918767 -0.119855890721 -364.683752814032 -0.001871895265 -364.692315875045 -0.008563061014 -364.692834169496 -0.000518294451 -364.692843378467 -0.000009208971 -364.692844504072 -0.000001125605 -364.692869998531 -0.000025494459 -364.692870086804 -0.000000088273 -364.692870115643 -0.000000028838 -364.692870131756 -0.000000016114 -364.692870135588 -0.000000003831 -364.692870135746 -0.000000000158 -364.692870135749 -0.000000000003 -364.692870136 15 3.634343723310e+02 -1.630381808158e+03 5.122530683197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14799863. IVT= 51228 IEndB= 51228 NGot= 4160749568 MDV= 4146898710 LenX= 4146898710 LenY= 4146887865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17205646e+00 -5.08117026e-02 4.13046720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018428963 0.015232718 -0.010044010 0.012957367 0.008276451 0.008832841 -0.002686463 -0.002403946 -0.002740877 -0.003366223 -0.003597929 0.003618891 -0.020576348 0.011228359 0.004738581 0.007811843 -0.020135519 -0.006772250 -0.010061923 -0.010434869 0.002610320 0.000264131 0.001710426 -0.009210107 -0.000469147 0.002489479 -0.005616047 -0.005613230 0.003874226 0.002233617 -0.004349097 -0.006277337 -0.001775270 -0.005502782 -0.002978845 0.007907806 0.002667310 0.006052483 -0.002974564 0.000039356 -0.002256447 0.008998736 0.005404210 -0.003827167 -0.000601526 0.003467527 0.003484427 -0.006214630 -0.003238378 -0.005497584 -0.000146315 0.002429080 -0.005761789 0.009803668 0.002393805 0.010822862 -0.002648863 0.020576348 0.007536995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.700732647246 -364.700749470355 -0.000016823109 -364.700746444250 0.000003026106 -364.700750467258 -0.000004023009 -364.700750590976 -0.000000123718 -364.700750595107 -0.000000004131 -364.700750595718 -0.000000000611 -364.700750595757 -0.000000000039 -364.700750595760 -0.000000000002 -364.700750596 9 3.628663884795e+02 -1.615425778890e+03 5.052283356836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14798629. IVT= 51228 IEndB= 51228 NGot= 4160749568 MDV= 4146898710 LenX= 4146898710 LenY= 4146887865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778460 -13.964480 -9.948605 -9.942686 -9.918545 -9.902671 -9.902409 -9.886983 -0.953321 -0.791278 -0.726001 -0.696444 -0.612471 -0.585455 -0.548316 -0.473369 -0.442586 -0.438374 -0.405836 -0.404960 -0.380041 -0.373761 -0.361641 -0.338467 -0.324214 -0.318412 -0.297953 -0.273294 -0.259856 -0.183150 -0.168674 -0.000429 0.055015 0.087490 0.096979 0.105475 0.110473 0.126429 0.145586 0.148788 0.152007 0.164896 0.169488 0.189209 0.195946 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13236 0.85936 0.94642 0.90417 1.07401 1.07359 1.27390 0.27662 0.28269 0.45079 1.15937 0.83113 0.84146 0.74829 1.16758 0.94692 0.94638 0.54405 0.16997 0.18167 1.17427 0.81430 0.72425 0.61995 0.89296 0.85783 0.91756 0.16258 0.05758 0.20073 1.17427 0.81428 0.72446 0.62727 0.87327 0.87948 0.91547 0.10149 0.10621 0.18394 1.17443 0.81418 0.74740 0.61050 0.71956 0.93625 0.92105 0.06067 0.15629 0.16651 1.17454 0.81401 0.77573 0.29738 0.92030 0.76869 0.81258 -0.08198 -0.03311 0.18990 1.17432 0.81428 0.73758 0.49198 0.87706 0.91634 0.82931 0.06649 0.17497 0.30511 1.17430 0.81424 0.72971 0.66803 0.83676 0.92480 0.88303 0.10112 0.22714 0.16703 0.51152 0.26141 0.51202 0.28032 0.51180 0.27029 0.51102 0.28017 0.51657 0.26372 0.51383 0.28580 0.51316 0.26851 0.51134 0.26052 0.51394 0.26515 0.50357 0.23515 0.50097 0.21784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.273913 -0.536815 -0.422021 -0.400140 -0.306848 0.361973 -0.387445 -0.526162 0.227074 0.207655 0.217914 0.208810 0.219710 0.200368 0.218328 0.228139 0.220907 0.261279 0.281188 0.00000 -1.09559943e+00 -4.07775234e-02 4.21355939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7847 -0.1036 1.0710 2.9854 -53.8132 -46.5252 -47.6706 -1.4158 0.7510 1.0354 -4.4769 2.8111 1.6657 -1.4158 0.7510 1.0354 -47.1044 3.0061 -1.4115 2.2489 3.7051 1.6167 6.2432 2.8433 0.3213 0.5426 -1189.7421 -313.8231 -106.6807 -3.7246 2.1300 -5.8193 -0.6716 6.4507 -2.6675 -200.1996 -164.6195 -78.7885 1.9598 3.4194 0.1713 0 -364.7007506 6.761E-9 1.302E-4 -3.3284299,2.0900122,1.2384177,-1.0526415,0.558363,0.7697592 C01 [X(C6H11N1O1)] -1.0955994 -0.0407775 0.4213559 @ 0.000082800 -0.000335803 0.000080438 -0.000298180 -0.000104258 -0.000211982 0.000063621 0.000145433 0.000124478 -0.000116614 -0.000158265 -0.000110292 -0.000037818 -0.000161802 -0.000039531 -0.000211182 0.000415323 -0.000101008 0.000152600 -0.000085382 -0.000034624 0.000344303 0.000104092 0.000331634 0.000011045 0.000028645 -0.000038986 -0.000004550 -0.000013303 -0.000051385 0.000004601 0.000049930 0.000068866 0.000021872 0.000053525 0.000052554 -0.000039524 0.000045067 0.000022572 0.000024813 0.000104113 -0.000023311 -0.000061215 -0.000007910 -0.000032866 -0.000023697 -0.000078574 -0.000074567 -0.000043388 -0.000018598 -0.000071992 0.000058194 0.000016091 0.000024719 0.000072320 0.000001675 0.000085283 102.0703 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078508 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5169.inp" -scrdir="/scratch/" chk=000078508-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 000078508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000424 0.000134 0.011771 0.004424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.614851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 382.6303257900 102 236 102 31 31 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 0 102.0703 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.977657 0.000000 2.495909 5.197647 0.000000 2.974866 4.938061 1.548279 0.000000 1.482537 4.273086 1.537762 2.523346 0.000000 1.416516 2.536587 2.833949 2.536835 2.442018 0.000000 2.446943 3.630025 2.517293 1.520006 2.805735 1.363627 0.000000 2.410624 1.482150 4.327044 3.976226 3.765454 1.519970 2.574661 0.000000 2.730796 5.480268 1.105944 2.188018 2.164172 3.077737 2.897559 4.428507 0.000000 3.444404 6.176449 1.106264 2.204382 2.173851 3.892513 3.473129 5.396690 1.785703 0.000000 3.877453 5.767324 2.188443 1.107627 3.473066 3.320721 2.162730 4.640868 2.437320 2.636583 0.000000 3.591585 5.313872 2.194908 1.110259 2.931447 3.196234 2.176058 4.583521 3.091012 2.450510 1.770762 0.000000 2.059481 4.871216 2.208973 3.505584 1.102036 3.317170 3.844386 4.469979 2.524202 2.544061 4.348190 3.924009 0.000000 2.109934 4.310365 2.187343 2.762925 1.109605 2.831921 3.064173 4.087297 3.091384 2.540258 3.824396 2.743703 1.805190 0.000000 3.417052 3.863769 3.520720 2.262886 3.895098 2.111589 1.095607 2.790133 3.824628 4.410523 2.534349 2.720070 4.937064 4.064604 0.000000 2.654957 2.098356 4.653166 4.551093 4.101208 2.150126 3.270983 1.106664 4.506460 5.743113 5.116136 5.318095 4.602201 4.643371 3.552588 0.000000 3.350922 2.117375 4.874221 4.198767 4.575072 2.146733 2.685424 1.104378 4.965103 5.940349 4.686712 4.768943 5.387445 4.844434 2.444595 1.779467 0.000000 3.388237 1.027027 5.350678 4.907345 4.456234 2.826049 3.648370 2.104077 5.811301 6.254045 5.777284 5.075243 5.168327 4.250202 3.778651 2.981836 2.450993 0.000000 2.735142 1.026628 5.146533 5.181553 3.990331 2.815549 4.061042 2.094317 5.425344 6.064805 6.093018 5.559487 4.387157 4.036352 4.519877 2.408615 2.988030 1.689473 0.000000 C6H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:4,3,7,5,8,6,2,1/CRV:3.3,6.3/rA:19ONCCCC3C3CHHHHHHHHHHH/rB:;;s3;s1s3;s1;s4s6;s2s6;s3;s3;s4;s4;s5;s5;s7;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 4.1062919 1.3793489 1.1257935 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= 2485 NPrTT= 12447 LenC2= 2435 LenP2D= 8968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.92D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 101 101 101 101 101 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.535496070447 -364.577892839494 -0.042396769047 -364.688676963341 -0.110784123847 -364.690630361292 -0.001953397951 -364.700026996173 -0.009396634881 -364.700735924329 -0.000708928156 -364.700749613745 -0.000013689416 -364.700752837078 -0.000003223333 -364.700756286749 -0.000003449671 -364.700756331398 -0.000000044649 -364.700756373240 -0.000000041842 -364.700756380281 -0.000000007041 -364.700756388118 -0.000000007837 -364.700756388235 -0.000000000117 -364.700756388241 -0.000000000006 -364.700756388235 0.000000000006 -364.700756388 16 3.628663557379e+02 -1.615425782999e+03 5.052283450827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14798597. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14796538. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 9.56D+01 4.98D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 2.25D+01 1.48D+00. 57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 5.42D-02 2.78D-02. 57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 1.09D-05 3.79D-04. 26 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 5.66D-10 3.13D-06. 3 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 1.26D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.315 4.293 76.098 2.122 1.401 56.171 129.461 21.058 138.046 8.078 8.930 91.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.400S 2017-06-13T10:00:52.000+02:00 -18.77846 -13.96448 -9.94861 -9.94269 -9.91854 -9.90267 -9.90241 -9.88698 -0.95332 -0.79128 -0.72600 -0.69644 -0.61247 -0.58546 -0.54832 -0.47337 -0.44259 -0.43837 -0.40584 -0.40496 -0.38004 -0.37376 -0.36164 -0.33847 -0.32421 -0.31841 -0.29795 -0.27329 -0.25986 -0.18315 -0.16867 -0.00043 0.05501 0.08749 0.09698 0.10547 0.11047 0.12643 0.14559 0.14879 0.15201 0.16490 0.16949 0.18921 0.19594 0.19873 0.20580 0.20965 0.22221 0.25359 0.27527 0.28140 0.29593 0.30217 0.31751 0.32842 0.34322 0.35107 0.37653 0.38906 0.40425 0.43072 0.43799 0.44641 0.48451 0.49264 0.52055 0.54360 0.58634 0.58875 0.62870 0.68828 0.73790 0.82316 0.85194 0.87768 0.90784 0.93171 0.95166 0.96159 0.98048 0.98879 1.02104 1.08235 1.09697 1.10649 1.14140 1.17038 1.22867 1.25467 1.26585 1.38650 1.45272 1.74439 22.37549 22.50803 22.59016 22.62142 22.64395 22.72141 31.47150 41.54995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.273905 -0.536810 -0.422048 -0.400125 -0.306863 0.361968 -0.387419 -0.526171 0.227083 0.207659 0.217914 0.208810 0.219711 0.200378 0.218313 0.228135 0.220908 0.261277 0.281186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.273905 0.005653 0.012695 0.026598 0.113225 0.361968 -0.169106 -0.077127 0.00000 1.09298614e+00 1.97420269e-02 4.29715386e-01 8.63150034e+01 4.29322636e+00 7.60983518e+01 2.12245607e+00 1.40057544e+00 5.61706502e+01 -15.6518 -0.0009 -0.0006 0.0002 5.7002 8.6274 75.4968 113.6259 186.3368 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 75.4739 113.6001 186.3366 232.0016 263.1093 336.7583 354.8883 468.6890 491.2390 567.8966 649.3780 724.6849 760.8623 785.5569 846.8625 859.0425 880.1074 907.9531 965.4284 1037.7754 1069.1811 1075.7158 1082.0289 1141.6379 1155.8685 1179.9549 1222.2615 1255.2213 1285.9454 1329.7871 1332.3284 1337.0733 1343.7212 1372.1786 1440.9965 1454.0157 1462.4355 1472.7573 1647.3160 1674.7255 2958.5022 2974.6956 2997.6738 2999.4584 3016.4562 3062.6550 3066.1744 3087.0362 3140.3838 3436.2678 3561.5889 2.7882 3.2206 2.6272 1.5730 1.6203 1.7490 2.2771 3.0924 4.9287 2.6546 1.8864 1.8909 1.6789 2.2908 1.7344 2.0964 1.6831 2.1247 2.3628 3.1139 1.9292 2.5008 1.8391 1.1937 2.1503 1.5439 1.6221 1.1878 1.4789 1.5039 1.2526 1.2756 1.3892 1.3584 1.0810 1.0854 1.0983 1.0918 1.0841 7.2201 1.0646 1.0671 1.0651 1.0616 1.0908 1.1021 1.1020 1.0996 1.0910 1.0449 1.0963 0.0094 0.0245 0.0537 0.0499 0.0661 0.1169 0.1690 0.4002 0.7008 0.5044 0.4687 0.5851 0.5726 0.8329 0.7328 0.9115 0.7681 1.0320 1.2975 1.9759 1.2994 1.7050 1.2686 0.9166 1.6926 1.2665 1.4278 1.1026 1.4409 1.5669 1.3101 1.3436 1.4778 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