Gaussian 09 GINC-KIMIK2023 CBGUSER 000066412 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 90.0596 0 1 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1549.inp" -scrdir="/scratch/" chk=000066412.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 000066412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 3 5 4 5 4 8 9 10 11 6 7 12 13 14 15 16 1.4186 1.3513 1.4673 1.2941 1.512 1.0952 1.0938 1.0957 1.0943 1.4842 1.5175 1.0953 1.0953 1.0942 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 8 2 2 2 3 3 10 1 1 2 5 5 5 7 7 12 6 6 6 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 4 8 9 8 9 9 3 10 11 10 11 11 2 6 6 7 12 13 12 13 13 14 15 16 15 16 16 104.2566 103.15 104.4494 108.813 110.3747 112.0177 112.1796 108.9017 105.1458 109.3633 111.511 111.1642 111.5305 108.1251 119.9016 114.886 125.2111 110.7996 109.3798 108.7835 110.3354 110.0959 107.3673 110.4487 111.0 111.0509 108.3025 108.2885 107.6373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 5 5 5 4 4 1 1 1 8 8 8 9 9 9 1 1 1 2 2 2 5 5 5 12 12 12 13 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 8 9 2 6 3 10 11 1 6 2 10 11 2 10 11 2 10 11 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 15.3297 -104.4571 136.0974 -8.2346 171.3714 12.7911 -106.6537 133.8121 -3.3701 177.0674 -17.6259 100.6115 -138.634 99.9817 -141.7809 -21.0265 -137.1841 -18.9467 101.8078 -91.0433 30.8061 147.7978 88.5386 -149.6119 -32.6202 -179.7664 60.0928 -59.6099 58.9459 -61.1949 179.1024 -59.3855 -179.5263 60.7711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1802 LenP2D= 6848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.91D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00188 0.00535 0.01797 0.02536 0.04301 0.04716 0.05281 0.05410 0.05605 0.05670 0.05748 0.05916 0.09580 0.10628 0.11232 0.11752 0.11921 0.12942 0.15960 0.16046 0.16182 0.18069 0.22250 0.23234 0.29377 0.29892 0.31410 0.32562 0.34128 0.34203 0.34206 0.34230 0.34246 0.34307 0.34350 0.34417 0.34632 0.34967 0.42698 0.49967 0.65666 RFO step: Lambda=-2.29591664D-07. 1 2 3 0.00257480 0.00000390 0.00000000 0.00000417 0.00000262 0.00000262 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.83776 2.69102 2.84171 2.46496 2.96020 2.08312 2.08317 2.08633 2.08665 2.83854 2.92959 2.09152 2.08304 2.08698 2.08453 2.08703 1.84247 1.87330 1.81358 1.87526 1.87407 1.98557 1.98471 1.92089 1.84429 1.90479 1.90286 1.96369 1.96279 1.88409 2.05114 2.00588 2.22613 1.96510 1.89501 1.87490 1.90738 1.93547 1.88376 1.92288 1.93284 1.93505 1.89413 1.88770 1.88999 -0.00050 -2.10998 2.10740 -0.00023 3.13277 -0.00113 -2.11672 2.11235 0.00089 -3.13087 0.00097 2.07791 -2.07314 2.03463 -2.17162 -0.03948 -2.03082 0.04613 2.17826 -1.06518 1.04921 3.08217 2.06680 -2.10200 -0.06903 3.13280 1.03713 -1.06133 1.02548 -1.07018 3.11454 -1.04906 3.13846 1.04000 -0.00006 0.00017 -0.00017 -0.00007 -0.00004 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00009 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00001 0.00010 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00063 0.00055 -0.00050 -0.00021 -0.00038 0.00012 -0.00012 0.00016 -0.00003 0.00009 0.00002 -0.00005 0.00002 0.00001 -0.00004 -0.00003 -0.00026 0.00032 0.00000 -0.00037 -0.00006 -0.00033 0.00059 0.00011 0.00017 -0.00020 0.00056 -0.00019 -0.00006 -0.00024 -0.00019 -0.00034 0.00053 -0.00008 -0.00016 0.00036 0.00010 -0.00001 -0.00022 0.00013 -0.00013 0.00005 0.00006 -0.00003 -0.00008 0.00348 0.00404 0.00414 -0.00198 -0.00133 0.00285 0.00309 0.00317 -0.00063 -0.00137 -0.00386 -0.00410 -0.00461 -0.00447 -0.00471 -0.00522 -0.00409 -0.00433 -0.00483 -0.00002 -0.00006 -0.00021 0.00070 0.00066 0.00051 -0.00042 -0.00050 -0.00035 -0.00023 -0.00031 -0.00016 -0.00002 -0.00010 0.00006 -0.00049 0.00006 -0.00031 0.00003 0.00012 0.00004 0.00006 0.00009 0.00003 -0.00005 -0.00015 0.00010 0.00002 -0.00001 0.00000 0.00005 0.00006 0.00012 0.00009 0.00011 0.00016 -0.00008 -0.00010 -0.00013 -0.00011 0.00027 0.00003 0.00007 -0.00006 -0.00018 -0.00016 0.00010 0.00006 0.00014 0.00003 -0.00013 0.00006 0.00001 -0.00013 -0.00004 0.00004 0.00003 0.00001 0.00000 -0.00004 0.00023 0.00022 0.00023 0.00042 0.00039 0.00095 0.00078 0.00083 -0.00089 -0.00086 -0.00070 -0.00040 -0.00063 -0.00054 -0.00025 -0.00048 -0.00089 -0.00060 -0.00082 0.00076 0.00096 0.00075 0.00073 0.00092 0.00071 0.00015 0.00014 0.00014 -0.00003 -0.00004 -0.00004 0.00009 0.00007 0.00008 0.00014 0.00061 -0.00081 -0.00018 -0.00026 0.00015 -0.00005 0.00025 0.00000 0.00004 -0.00014 0.00005 0.00004 -0.00001 -0.00004 0.00001 -0.00021 0.00043 0.00008 -0.00025 0.00011 -0.00040 0.00049 -0.00003 0.00005 0.00007 0.00059 -0.00011 -0.00012 -0.00042 -0.00035 -0.00024 0.00059 0.00006 -0.00013 0.00023 0.00016 0.00000 -0.00035 0.00009 -0.00009 0.00008 0.00008 -0.00003 -0.00012 0.00371 0.00426 0.00437 -0.00156 -0.00094 0.00381 0.00387 0.00401 -0.00152 -0.00222 -0.00456 -0.00450 -0.00524 -0.00501 -0.00496 -0.00569 -0.00498 -0.00492 -0.00566 0.00074 0.00089 0.00054 0.00143 0.00158 0.00122 -0.00027 -0.00037 -0.00021 -0.00026 -0.00035 -0.00020 0.00007 -0.00002 0.00013 2.83790 2.69163 2.84090 2.46478 2.95994 2.08328 2.08312 2.08658 2.08665 2.83858 2.92945 2.09157 2.08307 2.08697 2.08450 2.08704 1.84226 1.87374 1.81365 1.87501 1.87417 1.98517 1.98520 1.92086 1.84433 1.90486 1.90345 1.96358 1.96267 1.88366 2.05079 2.00565 2.22672 1.96516 1.89488 1.87513 1.90754 1.93547 1.88341 1.92296 1.93275 1.93512 1.89421 1.88766 1.88988 0.00321 -2.10572 2.11177 -0.00179 3.13182 0.00268 -2.11284 2.11636 -0.00063 -3.13310 -0.00359 2.07341 -2.07838 2.02961 -2.17658 -0.04518 -2.03580 0.04120 2.17260 -1.06444 1.05010 3.08271 2.06822 -2.10042 -0.06781 3.13253 1.03677 -1.06154 1.02523 -1.07053 3.11435 -1.04899 3.13844 1.04013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000037 0.008151 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.866739e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 3 5 4 5 4 8 9 10 11 6 7 12 13 14 15 16 1.5017 1.424 1.5038 1.3044 1.5665 1.1023 1.1024 1.104 1.1042 1.5021 1.5503 1.1068 1.1023 1.1044 1.1031 1.1044 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 3 4 1 1 1 4 4 8 2 2 2 3 3 10 1 1 2 5 5 5 7 7 12 6 6 6 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 4 8 9 8 9 9 3 10 11 10 11 11 2 6 6 7 12 13 12 13 13 14 15 16 15 16 16 105.5659 107.3324 103.9103 107.4447 107.376 113.7649 113.7152 110.0586 105.6698 109.1362 109.026 112.5114 112.4595 107.9502 117.5215 114.9286 127.5477 112.5919 108.5763 107.4238 109.2847 110.8941 107.9312 110.1726 110.7437 110.8699 108.5256 108.1572 108.2887 -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 = -0.0001|-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 = 0.0 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 5 5 5 3 3 5 5 5 4 4 1 1 1 8 8 8 9 9 9 1 1 1 2 2 2 5 5 5 12 12 12 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 8 9 2 6 3 10 11 1 6 2 10 11 2 10 11 2 10 11 7 12 13 7 12 13 14 15 16 14 15 16 14 15 -0.0288 -120.8928 120.7453 -0.0132 179.4942 -0.0646 -121.279 121.0289 0.051 -179.3857 0.0556 119.0557 -118.7822 116.5755 -124.4244 -2.2623 -116.3573 2.6428 124.8049 -61.0303 60.1152 176.5955 118.4188 -120.4357 -3.9554 179.4961 59.4233 -60.8097 58.7559 -61.3168 178.4501 -60.1065 179.8208 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.290026 0.000000 1.418623 2.366141 0.000000 2.317144 1.467332 1.512022 0.000000 1.351328 1.294073 2.186954 2.166024 0.000000 2.391048 2.468305 3.573623 3.625171 1.484241 0.000000 3.208669 3.274511 4.270633 4.413934 2.470879 1.517464 0.000000 2.052804 2.975406 1.095197 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0.64148 -0.20913 -0.78043 -0.02602 -0.22435 -0.03985 -0.39695 -0.25667 -0.61172 -0.28574 0.15348 -0.00527 -0.50903 0.79845 -0.55439 -0.04543 -0.81955 -0.28232 0.51645 0.15277 0.29204 -0.24483 -0.24304 0.21150 0.32424 0.56777 0.17929 0.95550 0.37600 -1.07713 -0.27198 0.37850 -0.27348 1.78085 -1.18678 -0.75540 0.27992 0.04419 -0.77072 -0.40182 -0.36768 0.38293 -0.05021 -0.03125 -0.13707 -0.01220 0.07940 -0.06481 0.03145 -0.00004 0.00009 -0.00027 -0.00007 -0.00001 -0.00021 -0.00044 0.00193 0.00313 0.03784 0.06355 -0.05757 0.09074 -0.04649 -0.02368 0.04485 -0.06888 -0.06531 0.11813 0.03042 0.10161 0.06843 0.04613 0.12424 0.15643 -0.00230 -0.01779 -0.00630 -0.00044 0.02560 -0.01798 0.01995 -0.02523 -0.00752 0.00872 0.00150 0.12163 0.00334 0.09282 0.00981 0.05951 -0.04832 -0.00944 -0.01587 -0.06236 0.07169 0.05389 -0.02288 0.01362 -0.00264 -0.01408 0.02072 0.01645 -0.00710 -0.06816 0.00367 0.00272 -0.00544 -0.03571 0.04605 -0.15231 -0.16488 0.05518 -0.01999 0.05328 0.00393 -0.20661 -0.15364 0.24321 0.29801 -0.16829 -0.34757 0.77733 0.57689 -0.09228 0.78669 -0.33539 -0.30978 0.20987 -0.23396 0.03161 0.02324 0.00457 0.01352 -0.00255 -0.00536 -0.00635 0.00349 0.00063 -0.00039 0.00014 0.00094 0.00019 -0.00006 0.00382 -0.00740 0.00471 0.00084 0.00399 -0.01675 0.01879 -0.01416 -0.00325 0.02006 -0.02904 -0.03857 0.05926 0.02416 0.06429 0.05568 0.04503 0.11358 0.11723 -0.01802 0.00118 -0.01773 -0.09607 0.19487 -0.39476 0.32358 -0.90984 0.16506 0.31971 -0.04778 1.24344 0.31093 1.23246 0.86804 0.32656 -0.24830 -0.36668 -0.33232 -0.31437 0.17294 0.51606 -0.59299 0.02502 0.22192 0.15539 0.33279 -0.67875 0.38211 -0.85728 -0.08402 0.23525 0.65668 0.15948 0.21378 -0.39848 -0.29117 0.17529 0.42065 0.53026 0.08467 0.96235 0.34265 -0.96994 -0.31777 0.57664 0.70610 -1.52892 -1.18973 0.61728 -0.85226 0.32918 0.70321 0.22348 0.05764 -0.47750 -0.05772 -0.04593 -0.12656 0.02633 0.08582 0.02342 -0.05270 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13231 0.85932 0.95327 0.86604 1.04599 1.15309 1.26573 0.19359 0.32083 0.42490 1.15986 0.83022 0.89292 0.76269 0.89773 1.09118 0.91425 -0.00873 0.28822 0.26615 1.17429 0.81412 0.74985 0.57714 0.76942 0.92538 0.94843 0.08051 0.10389 0.19021 1.17424 0.81417 0.73908 0.61627 0.85618 0.86262 0.96526 0.11085 0.10192 0.26927 1.17450 0.81389 0.80142 0.23458 0.93232 0.80225 0.79490 -0.08262 0.11805 0.18485 1.17417 0.81424 0.72731 0.63248 0.85670 0.95845 0.90278 0.07989 0.19127 0.11524 1.17421 0.81437 0.72878 0.66906 0.90890 0.93676 0.88015 0.19418 0.23434 0.14564 0.52075 0.25728 0.51912 0.25210 0.51828 0.25014 0.51765 0.24556 0.51370 0.26153 0.51299 0.25138 0.51537 0.25942 0.51417 0.26133 0.51312 0.25042 0.9113 1.2515 0.3466 1.5864 -34.7117 -48.8235 -41.4143 0.9882 1.3768 0.6554 6.9381 -7.1736 0.2355 0.9882 1.3768 0.6554 12.4204 5.4169 -3.3770 2.4269 0.6355 -2.9668 3.6481 0.0512 -0.0195 -0.0468 -695.6182 -222.0906 -113.8576 3.7395 5.6609 4.1514 -1.0679 6.8667 -1.3568 -147.1475 -135.8460 -49.7124 -2.2922 2.6220 -0.2414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.333656 0.000000 1.501678 2.446959 0.000000 2.416585 1.503766 1.566471 0.000000 1.424025 1.304403 2.330358 2.265283 0.000000 2.467237 2.519098 3.733770 3.743661 1.502089 0.000000 3.033846 3.590843 4.373728 4.636535 2.539444 1.550270 0.000000 2.112510 3.203489 1.102341 2.249606 3.061402 4.370855 4.673819 0.000000 2.111632 3.201491 1.102366 2.249015 3.059694 4.374085 5.140480 1.806637 0.000000 3.183128 2.137452 2.235403 1.104039 3.011448 4.422390 5.516309 3.023715 2.433007 0.000000 3.180831 2.136164 2.234883 1.104206 3.008852 4.414431 5.084679 2.432895 3.024685 1.785943 0.000000 2.728487 3.207782 4.076987 4.292976 2.130839 1.106785 2.182120 4.817897 4.468990 4.810508 5.128181 0.000000 3.376626 2.628133 4.440962 4.074341 2.112560 1.102295 2.199384 5.126369 5.106142 4.644858 4.661800 1.786406 0.000000 4.035044 4.509348 5.428665 5.662815 3.487685 2.191761 1.104380 5.760093 6.133803 6.487486 6.134592 2.513390 2.544231 0.000000 2.741571 3.994406 4.118456 4.745828 2.805777 2.198072 1.103088 4.275600 4.805558 5.658354 5.216879 2.537906 3.114051 1.791812 0.000000 3.415395 3.578052 4.514887 4.587022 2.818952 2.200668 1.104408 4.655679 5.438229 5.556378 4.797884 3.105513 2.551531 1.788727 1.789165 0.000000 5.8452658 1.8378527 1.5507764 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1802 LenP2D= 6783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.29D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -325.301101691428 -325.330128854787 -0.029027163359 -325.405612857800 -0.075484003013 -325.075818450852 0.329794406949 -325.407820849199 -0.332002398347 -325.447026802611 -0.039205953412 -325.447177565545 -0.000150762934 -325.447206929289 -0.000029363744 -325.447210279792 -0.000003350503 -325.447262977826 -0.000052698034 -325.447263039162 -0.000000061337 -325.447263028536 0.000000010626 -325.447263056116 -0.000000027580 -325.447263060411 -0.000000004295 -325.447263060503 -0.000000000092 -325.447263060505 -0.000000000002 -325.447263061 16 3.246084767972e+02 -1.384822395704e+03 4.219754945753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8625748. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58538193e-01 4.92361669e-01 1.36353829e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012010992 0.042266492 -0.010710599 -0.003331187 -0.012066755 -0.001241068 0.046085082 0.017757384 0.015203167 0.025262573 -0.018260345 0.007163260 -0.049130187 -0.030139413 -0.013975349 -0.001883469 -0.002900890 -0.009856058 -0.007495999 0.001381743 0.009367767 0.000201722 0.003854091 0.007063498 0.001761052 0.005780033 -0.002259272 0.004460141 -0.005197304 -0.005029842 0.002952735 -0.004411164 0.003277662 -0.000507618 0.005422577 -0.003085924 -0.000500979 -0.004754130 -0.001816123 -0.006872553 0.000598424 -0.000231827 0.000379848 0.005737980 0.003314108 0.000629829 -0.005068725 0.002816600 0.049130187 0.014489893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -325.461805749997 -325.461874450519 -0.000068700522 -325.461873121019 0.000001329501 -325.461874730142 -0.000001609123 -325.461862093205 0.000012636937 -325.461862198477 -0.000000105272 -325.461862198705 -0.000000000228 -325.461862209667 -0.000000010962 -325.461862210183 -0.000000000516 -325.461862210253 -0.000000000069 -325.461862210253 -0.000000000001 -325.461862210258 -0.000000000005 -325.461862210 12 3.238975737209e+02 -1.367325745097e+03 4.138004153442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624596. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.80980 0.04809 0.31849 0.07035 -0.95291 0.20008 -0.65295 -0.47595 0.29290 -0.78930 -0.11350 -0.88073 0.48847 -0.18427 0.04360 -0.55045 2.11934 -1.05506 -0.61876 -0.42035 -0.35537 0.32461 0.04390 0.22362 -0.11031 -0.00201 -0.08656 -0.04488 0.09386 -0.01402 0.02787 0.00007 -0.00009 -0.00018 0.00000 -0.00006 -0.00022 -0.00043 0.00182 0.00274 0.04263 0.05918 0.09609 -0.05165 0.05069 -0.01101 0.02677 0.07500 -0.05341 0.14282 -0.00002 0.01201 0.10891 0.15134 -0.10225 -0.08500 0.00210 -0.01318 -0.00754 0.00124 0.02151 -0.00724 -0.00663 -0.01160 -0.04315 -0.00691 0.01636 -0.11625 -0.05379 0.00299 -0.09015 0.06997 0.03516 -0.01411 0.01452 -0.01254 0.01054 -0.08575 -0.02152 0.00364 -0.02089 -0.01294 0.00084 0.00079 -0.02196 0.05858 0.00815 -0.04850 -0.00534 0.01702 0.06048 -0.09449 -0.18699 0.12595 -0.10386 0.16766 -0.12972 0.21352 0.00048 0.19122 -0.04637 0.50575 -0.12198 0.25595 0.85589 0.27199 0.61433 0.65501 -0.20937 0.26430 -0.02653 -0.09834 0.01893 0.00285 0.01558 0.00715 -0.00171 0.00582 -0.00383 -0.00036 0.00073 0.00003 0.00010 0.00049 0.00002 0.00367 0.00314 -0.00873 0.00130 0.00315 0.02384 -0.00919 0.01623 0.00164 0.01672 0.03971 -0.03487 0.06991 -0.00162 0.01271 0.09781 0.13421 -0.06728 -0.04997 0.00625 -0.00778 -0.07114 -0.18688 0.20789 -0.38327 -0.27888 -0.38148 -0.71734 -0.07848 -0.24400 -1.07113 -0.38388 0.22696 -1.21333 1.42432 0.18307 -0.16006 0.01764 -0.07357 0.22699 -0.05882 -0.43175 0.26525 -0.25520 0.03350 0.08276 0.37654 0.23738 0.55157 0.61084 -0.24606 0.60762 -0.10511 0.21061 -0.25391 -0.32615 0.04324 -0.42916 -0.43502 0.35519 -0.96798 -0.14047 -0.94528 0.18892 -0.59519 0.15570 -0.78127 -1.68859 0.17110 -0.95947 -0.99561 -0.11200 -0.21260 -0.36052 0.31516 -0.04823 -0.02399 -0.12691 -0.05530 0.06496 -0.04492 0.01918 -0.00003 0.00005 -0.00027 -0.00006 -0.00001 -0.00022 -0.00044 0.00199 0.00234 0.04231 0.05999 0.09425 -0.05934 0.04590 0.00802 0.05562 -0.07899 0.07600 -0.03361 0.00011 0.15220 0.10976 -0.12740 0.03090 0.11683 -0.00913 -0.00248 -0.00429 -0.00383 0.02602 -0.00308 -0.00889 0.01149 -0.03855 0.00749 -0.00251 0.12835 -0.06307 -0.06346 -0.03771 -0.01842 -0.02554 0.00607 0.02584 -0.06387 -0.08863 0.02965 -0.02786 0.00504 0.00233 0.02616 0.02596 0.01148 0.01591 0.06035 -0.03902 -0.00754 -0.02781 -0.00260 0.02038 -0.03430 -0.20337 0.09843 0.02261 -0.14691 -0.02749 0.23809 -0.05274 0.29480 -0.26647 -0.16548 0.33046 -1.02083 0.28006 0.63052 -0.30195 -0.18334 -0.34971 0.17308 -0.19440 0.01415 0.02252 0.00268 0.01472 0.00312 -0.00307 -0.00423 0.00174 0.00056 -0.00038 0.00030 0.00073 0.00002 -0.00014 0.00374 -0.00449 0.00537 0.00159 0.00623 0.02305 -0.01764 0.01378 0.00527 0.02293 -0.04130 0.04068 -0.01847 0.00419 0.10581 0.09599 -0.09310 0.02188 0.11292 0.00300 -0.03124 0.07069 -0.03661 0.15984 -0.05920 -0.03178 -0.14103 -1.10420 0.12370 -0.11866 1.29206 -0.80423 -1.06407 0.16595 0.34176 -0.63376 -0.05995 0.16937 -0.41098 -0.46243 0.42695 -0.28489 0.26395 -0.15682 -0.09487 -0.04505 -0.47811 -0.53489 0.76953 -0.82793 0.28703 0.54097 0.01477 -0.02484 -0.26831 -0.31320 0.18620 -0.46724 -0.26433 0.33834 -1.04432 -0.12056 -1.07154 0.49724 0.42425 -0.54498 1.83486 -0.54261 -0.33545 0.81428 0.64375 0.46635 0.21021 0.10050 -0.37563 -0.05832 -0.03123 -0.12978 -0.02382 0.07849 0.02859 -0.04655 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13247 0.85923 0.95628 0.90617 1.00225 1.12693 1.26477 0.23215 0.35266 0.44978 1.15990 0.83022 0.89386 0.76881 0.88057 1.08378 0.91658 -0.01626 0.30850 0.28141 1.17445 0.81415 0.74923 0.61460 0.69726 0.91061 0.96604 0.06122 0.11970 0.20078 1.17435 0.81420 0.73778 0.64626 0.84386 0.85041 0.94005 0.12285 0.11659 0.23766 1.17465 0.81395 0.80222 0.27869 0.92684 0.77143 0.77112 -0.06741 0.11599 0.18592 1.17423 0.81426 0.72629 0.64622 0.83891 0.95142 0.89763 0.07435 0.18610 0.12667 1.17425 0.81442 0.72619 0.68395 0.89905 0.93019 0.87321 0.18866 0.23051 0.15254 0.51577 0.25747 0.51562 0.25737 0.51338 0.25209 0.51344 0.25239 0.50825 0.26983 0.50925 0.25109 0.51109 0.26894 0.50934 0.25256 0.51025 0.26730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C H H H H H H H H H -0.282683 -0.107372 -0.308041 -0.484006 0.226603 -0.436089 -0.672976 0.226761 0.227009 0.234529 0.234170 0.221913 0.239665 0.219964 0.238101 0.222450 0.00000 3.39178765e-01 3.89705518e-01 2.22104372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8621 0.9905 0.5645 1.4294 -33.8914 -48.3847 -41.8568 1.6800 1.8676 -1.7013 7.4862 -7.0071 -0.4792 1.6800 1.8676 -1.7013 12.5285 6.8697 -2.8545 2.2681 1.1630 -2.7570 3.5861 1.6906 1.0776 -0.6604 -742.9528 -223.9294 -119.0761 9.1965 5.6864 14.8123 -27.6226 8.3895 -24.6552 -155.0140 -143.6649 -52.9502 -7.8276 4.2780 3.9759 0 -325.4618622 4.318E-9 8.341E-5 5.5658336,-5.209586,-0.3562476,1.2490621,1.3885499,-1.2648924 C01 [X(C5H9N1O1)] 0.3391788 0.3897055 0.2221044 @ 0.000138585 0.000145719 0.000087115 0.000165988 0.000193609 0.000150396 -0.000073446 -0.000054050 -0.000086481 -0.000241170 -0.000051344 -0.000059594 -0.000103128 -0.000290289 -0.000088390 0.000002641 0.000061805 0.000038935 0.000012778 0.000001706 -0.000033314 -0.000000408 -0.000005346 0.000024433 0.000025277 0.000002891 0.000001149 0.000057149 -0.000008022 -0.000008973 0.000039482 -0.000000202 0.000011610 -0.000002127 -0.000013522 -0.000028529 -0.000025842 0.000000637 -0.000011543 0.000001008 0.000005272 0.000000125 0.000007532 -0.000004883 -0.000008913 -0.000004318 0.000016019 0.000011973 90.0596 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000066412 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7750.inp" -scrdir="/scratch/" chk=000066412-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 000066412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 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 (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| 0.000307 0.000083 0.024992 0.011703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.018443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 304.1658697335 88 204 88 27 27 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.333656 0.000000 1.501679 2.446960 0.000000 2.416586 1.503766 1.566472 0.000000 1.424025 1.304403 2.330358 2.265284 0.000000 2.467237 2.519098 3.733770 3.743662 1.502089 0.000000 3.033846 3.590843 4.373728 4.636536 2.539444 1.550269 0.000000 2.112510 3.203489 1.102341 2.249606 3.061403 4.370855 4.673819 0.000000 2.111632 3.201491 1.102365 2.249015 3.059694 4.374084 5.140480 1.806637 0.000000 3.183128 2.137452 2.235403 1.104038 3.011449 4.422389 5.516309 3.023715 2.433006 0.000000 3.180831 2.136164 2.234883 1.104206 3.008853 4.414431 5.084678 2.432895 3.024684 1.785943 0.000000 2.728487 3.207783 4.076988 4.292976 2.130838 1.106785 2.182120 4.817897 4.468990 4.810508 5.128180 0.000000 3.376626 2.628134 4.440962 4.074341 2.112560 1.102295 2.199384 5.126369 5.106142 4.644858 4.661799 1.786406 0.000000 4.035043 4.509348 5.428664 5.662814 3.487684 2.191761 1.104380 5.760093 6.133802 6.487485 6.134591 2.513390 2.544231 0.000000 2.741571 3.994406 4.118456 4.745828 2.805776 2.198072 1.103088 4.275600 4.805557 5.658354 5.216878 2.537906 3.114051 1.791811 0.000000 3.415395 3.578053 4.514888 4.587023 2.818952 2.200668 1.104409 4.655680 5.438228 5.556378 4.797884 3.105513 2.551531 1.788726 1.789165 0.000000 C5H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:7,6,4,3,5,2,1/CRV:5.3,6.2/rA:16ON2CCC3CCHHHHHHHHH/rB:;s1;s2s3;s1s2;s5;s6;s3;s3;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 5.8452645 1.8378525 1.5507762 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= 1830 NPrTT= 9219 LenC2= 1802 LenP2D= 6783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.29D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -325.330211433270 -325.354698952784 -0.024487519515 -325.425370972993 -0.070672020208 -325.079422438347 0.345948534646 -325.418515511731 -0.339093073384 -325.461664204391 -0.043148692660 -325.461750897614 -0.000086693223 -325.461795302415 -0.000044404800 -325.461799370398 -0.000004067983 -325.461858548476 -0.000059178078 -325.461858589908 -0.000000041432 -325.461858587053 0.000000002855 -325.461858611822 -0.000000024769 -325.461858616838 -0.000000005016 -325.461858616886 -0.000000000049 -325.461858616887 -0.000000000001 -325.461858617 16 3.238975644174e+02 -1.367325700418e+03 4.138004076500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8624744. IVT= 43018 IEndB= 43018 NGot= 402653184 MDV= 394940681 LenX= 394940681 LenY= 394932496 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8619830. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.23D-15 1.96D-09 XBig12= 7.93D+01 5.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.23D-15 1.96D-09 XBig12= 1.94D+01 1.26D+00. 48 vectors produced by pass 2 Test12= 3.23D-15 1.96D-09 XBig12= 4.57D-02 4.06D-02. 48 vectors produced by pass 3 Test12= 3.23D-15 1.96D-09 XBig12= 1.07D-05 5.71D-04. 24 vectors produced by pass 4 Test12= 3.23D-15 1.96D-09 XBig12= 8.98D-10 4.72D-06. 3 vectors produced by pass 5 Test12= 3.23D-15 1.96D-09 XBig12= 2.65D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 219 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.693 -1.382 59.452 3.056 -1.094 47.798 112.740 -12.222 114.696 9.336 -8.252 75.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.600S 2017-05-30T22:20:23.000+02:00 -18.79041 -13.98663 -9.98116 -9.95542 -9.93077 -9.90880 -9.88781 -0.97888 -0.82178 -0.72266 -0.66940 -0.58076 -0.57113 -0.48882 -0.44435 -0.42881 -0.41125 -0.38366 -0.37476 -0.35259 -0.34679 -0.31455 -0.31097 -0.30131 -0.29138 -0.21856 -0.20661 -0.01817 0.03363 0.09291 0.10330 0.10818 0.11633 0.12382 0.14167 0.15624 0.16953 0.18143 0.18761 0.19617 0.20224 0.20567 0.24088 0.24905 0.25716 0.26979 0.27555 0.30545 0.30990 0.32201 0.35318 0.36522 0.37217 0.39110 0.41129 0.44030 0.45485 0.50075 0.53622 0.57952 0.64486 0.65375 0.75196 0.77641 0.79586 0.89272 0.90893 0.92058 0.95514 0.98568 1.01752 1.04798 1.08299 1.09178 1.12997 1.15422 1.16948 1.30308 1.32527 1.43148 1.71562 22.40909 22.49614 22.59107 22.59424 22.64975 31.52790 41.52137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C H H H H H H H H H -0.282717 -0.107428 -0.308018 -0.484047 0.226646 -0.436002 -0.672970 0.226755 0.227011 0.234533 0.234209 0.221884 0.239652 0.219954 0.238088 0.222450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.282717 -0.107428 0.145748 -0.015306 0.226646 0.025534 0.007523 0.00000 3.27721423e-01 4.54152535e-01 5.12752937e-02 7.66931948e+01 -1.38157866e+00 5.94523999e+01 3.05633275e+00 -1.09422130e+00 4.77982996e+01 -13.6099 -0.0005 0.0006 0.0008 12.7308 20.3728 55.2908 103.4536 154.3107 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 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 55.2320 103.4110 154.3038 192.9536 300.6729 372.6614 586.1337 662.7459 714.6060 779.3836 814.1234 844.1926 901.3623 924.9777 938.6062 971.3915 1064.4678 1081.6786 1094.3946 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