Gaussian 09 GINC-KIMIK2160 CBGUSER 000008299 EM64L-G09RevD.01 16-Apr-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 68.0309 0 1 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12043.inp" -scrdir="/scratch/" chk=000008299.chk nprocshared=12 mem=21GB #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 000008299 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 5 5 5 3 11 4 4 6 7 5 8 9 10 1.412 0.9725 1.23 1.514 1.0932 1.0934 1.5057 1.0935 1.0928 1.0927 estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 6 2 2 3 4 4 4 8 8 9 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 11 4 6 7 6 7 7 3 5 5 8 9 10 9 10 10 107.5075 110.6755 108.4802 109.1277 109.0073 109.7816 109.7483 122.4172 121.2986 116.2843 109.7305 109.5775 109.5756 108.8628 108.8629 110.2144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 1 1 6 6 7 7 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 6 7 2 5 2 5 2 5 8 9 10 8 9 10 65.5186 -174.9329 -55.3956 0.5842 -179.4403 -118.6467 61.3288 121.1097 -58.9147 0.0345 119.5128 -119.4428 -179.9413 -60.463 60.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 893 LenP2D= 3587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 5.97D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00230 0.01280 0.02792 0.05427 0.06220 0.07267 0.07688 0.11775 0.13083 0.15920 0.16073 0.16527 0.17609 0.21593 0.23489 0.26029 0.30981 0.31965 0.33800 0.33963 0.34407 0.34504 0.34972 0.47711 0.52265 0.90356 RFO step: Lambda=-1.55552304D-09. 1 2 3 0.00128320 0.00000120 0.00000000 0.00000117 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.72771 1.89009 2.38713 2.89339 2.09894 2.10224 2.86337 2.08329 2.09255 2.08496 1.86058 1.95327 1.92357 1.92844 1.89985 1.88584 1.87049 2.07211 2.14806 2.06289 1.92522 1.90226 1.95608 1.87314 1.92051 1.88419 0.06172 2.17854 -2.04066 -0.05928 3.06539 -2.18973 0.93494 2.06773 -1.09079 -0.64564 1.40669 -2.79200 2.51366 -1.71720 0.36730 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00005 -0.00006 0.00006 0.00005 -0.00013 0.00014 0.00004 -0.00015 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00271 0.00295 0.00272 0.00271 0.00294 0.00271 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00005 -0.00006 0.00006 0.00006 -0.00017 0.00016 0.00003 -0.00013 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00270 0.00297 0.00274 0.00270 0.00297 0.00274 2.72776 1.89009 2.38711 2.89342 2.09893 2.10224 2.86339 2.08325 2.09255 2.08498 1.86059 1.95328 1.92351 1.92842 1.89988 1.88587 1.87050 2.07211 2.14811 2.06284 1.92528 1.90232 1.95591 1.87330 1.92054 1.88406 0.06170 2.17852 -2.04070 -0.05931 3.06537 -2.18971 0.93496 2.06770 -1.09081 -0.64293 1.40966 -2.78926 2.51636 -1.71423 0.37004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003788 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.526852e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 5 5 5 3 11 4 4 6 7 5 8 9 10 1.4434 1.0002 1.2632 1.5311 1.1107 1.1125 1.5152 1.1024 1.1073 1.1033 -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 3 1 1 1 4 4 6 2 2 3 4 4 4 8 8 9 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 11 4 6 7 6 7 7 3 5 5 8 9 10 9 10 10 106.6034 111.9144 110.2122 110.4914 108.8536 108.0509 107.1713 118.7229 123.0745 118.195 110.3072 108.9914 112.075 107.3233 110.037 107.9564 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 11 11 11 1 1 6 6 7 7 2 2 2 3 3 1 1 1 3 3 3 3 3 3 4 4 4 4 4 3 3 3 4 4 4 4 4 4 5 5 5 5 5 4 6 7 2 5 2 5 2 5 8 9 10 8 9 3.5364 124.8209 -116.921 -3.3966 175.6339 -125.4622 53.5683 118.472 -62.4975 -36.9923 80.5972 -159.9698 144.0223 -98.3882 -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 68.0309 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 2.686837 0.000000 1.411955 2.408684 0.000000 2.407330 1.230045 1.513973 0.000000 3.783194 2.388377 2.564773 1.505677 0.000000 2.041345 3.094074 1.093151 2.136614 2.826120 0.000000 2.049635 3.116078 1.093438 2.146680 2.820160 1.788389 0.000000 4.545654 2.513944 3.489271 2.138817 1.093518 3.805171 3.806410 0.000000 4.112730 3.087927 2.826277 2.136322 1.092772 2.648580 3.183912 1.778371 0.000000 4.107605 3.087508 2.827123 2.136273 1.092738 3.205143 2.642928 1.778344 1.792607 0.000000 0.972492 2.654178 1.940491 2.605977 4.006217 2.838542 2.257055 4.663153 4.556857 4.204871 0.000000 9.8446327 3.7797630 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0.11793 0.12065 0.13392 0.16814 0.18119 0.18797 0.20026 0.23223 0.24819 0.25497 0.29741 0.33056 0.36460 0.37998 0.41529 0.45119 0.53403 0.63282 0.63627 0.66085 0.70928 0.77892 0.82793 0.83506 0.87682 0.91730 1.01557 1.03362 1.05542 1.09637 1.12126 1.23688 1.57286 1.66302 22.36803 22.56313 22.61249 41.47455 41.51525 -0.00032 0.58056 0.00000 0.00000 0.00000 -0.05193 -0.11367 0.02435 0.03464 0.00583 -0.01997 -0.01193 0.00045 0.01874 0.00727 0.00665 0.00922 -0.04569 -0.00634 -0.00579 -0.00155 0.05191 0.01877 0.00049 -0.01000 -0.00511 -0.00821 0.02075 0.00434 0.01496 0.00119 0.00848 -0.02259 0.01021 -0.00034 0.00795 0.01027 0.01608 -0.00301 -0.00386 0.01319 -0.01069 -0.00159 0.00818 0.00610 0.00580 0.01985 0.02686 -0.00644 -0.03988 0.00437 -0.04079 -0.00672 -0.02465 0.02002 0.07398 -0.11395 -0.00285 -0.00237 0.00005 -1.59841 0.66336 -0.00025 0.45929 0.00001 0.00003 0.00001 -0.06899 -0.15113 0.03252 0.04635 0.00788 -0.02688 -0.01605 0.00080 0.02510 0.00981 0.00889 0.01237 -0.06129 -0.00846 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0.00577 0.00084 -0.00001 0.00021 -0.00007 0.00018 -0.00011 0.05410 0.12390 -0.05347 -0.10790 0.16066 -0.09790 0.04084 0.10072 0.00961 0.07429 0.00783 0.01665 -0.14421 -0.01052 -0.01054 -0.01319 0.13145 0.03017 0.11106 -0.05081 -0.02630 -0.02560 -0.01979 -0.03207 -0.00688 -0.04303 0.03673 0.01468 0.08676 0.04091 0.04901 0.00519 -0.03533 0.10480 0.07453 -0.33932 0.03349 0.10741 0.37597 0.01646 0.01925 0.23552 0.46697 -0.05770 -1.11386 -0.24190 -0.34285 -0.02971 -0.01096 -0.14089 -0.32793 0.49054 0.00131 -0.00720 0.00411 -0.01930 0.00781 -0.00010 0.00066 0.00002 0.00081 0.00084 0.00307 0.00601 -0.02143 -0.03931 0.08682 -0.07083 0.02846 0.08652 -0.01438 0.05922 0.00766 -0.01251 -0.09581 -0.00586 -0.03901 -0.00321 0.91684 -0.15795 1.19004 -0.41864 -0.20058 -0.15728 -0.16657 -0.01490 -0.62029 -0.18278 0.15912 0.03246 0.49532 -0.47104 0.17928 0.56471 -0.06023 0.25873 0.10713 0.07867 -0.02792 0.16471 0.18212 -0.29368 -0.98972 -0.74107 -1.44192 -0.26662 0.60965 0.06298 0.71827 -0.19394 0.72752 0.10440 0.26089 -0.24352 -0.02490 -0.02449 -0.02958 -0.02416 0.01536 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13229 0.85954 0.94646 0.88774 1.13529 1.18988 1.14257 0.38703 0.37304 0.35412 1.13252 0.85917 0.97939 0.84842 1.35989 1.08272 0.93691 0.43918 0.20126 0.34498 1.17428 0.81423 0.74820 0.57935 0.79002 0.88388 0.97499 0.06611 0.09622 0.24018 1.17464 0.81396 0.80134 0.30051 0.94265 0.87325 0.64947 0.08030 0.03208 0.15524 1.17416 0.81430 0.72949 0.69096 0.89461 0.93931 0.92752 0.15777 0.22113 0.19875 0.51409 0.24254 0.51728 0.27330 0.50780 0.23041 0.50833 0.25573 0.50886 0.25992 0.49544 0.15499 1.5490 -3.0841 -1.5228 3.7723 -32.6314 -32.6299 -27.3136 -2.0139 3.5006 -1.2436 -1.7731 -1.7716 3.5447 -2.0139 3.5006 -1.2436 8.7293 2.0883 0.3767 -4.5240 6.0210 -6.5972 -3.9263 1.3454 0.3550 2.2272 -378.3446 -155.6047 -39.2454 0.4076 12.5005 3.7666 -0.2268 0.1799 -0.6189 -83.9643 -60.6513 -27.2704 -4.2016 0.0313 -0.1390 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 2.687857 0.000000 1.443440 2.408117 0.000000 2.465265 1.263217 1.531117 0.000000 3.860492 2.445562 2.613910 1.515232 0.000000 2.103578 3.149402 1.110714 2.162667 2.830553 0.000000 2.108398 3.102881 1.112460 2.153477 2.883518 1.789088 0.000000 4.587792 2.671111 3.466844 2.161189 1.102428 3.867494 3.612652 0.000000 4.350626 2.904082 3.175589 2.148059 1.107331 3.069900 3.671591 1.780034 0.000000 4.118441 3.325651 2.707573 2.183987 1.103312 2.765729 2.623363 1.807244 1.787955 0.000000 1.000190 2.080116 1.977112 2.347718 3.858574 2.758765 2.719897 4.417282 4.332174 4.354988 0.000000 9.6929673 3.6960185 2.7712181 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 893 LenP2D= 3572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 5.80D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -267.854763836089 -267.904192472044 -0.049428635955 -267.967806159499 -0.063613687454 -267.656534271397 0.311271888102 -267.981807643041 -0.325273371644 -268.011006130665 -0.029198487624 -268.011471378280 -0.000465247615 -268.011520124030 -0.000048745750 -268.011521442420 -0.000001318391 -268.011547271343 -0.000025828922 -268.011547260955 0.000000010387 -268.011547293915 -0.000000032960 -268.011547301224 -0.000000007309 -268.011547302841 -0.000000001617 -268.011547302881 -0.000000000039 -268.011547302885 -0.000000000005 -268.011547303 16 2.671781088745e+02 -9.816666026550e+02 2.699220250079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2821277. IVT= 31220 IEndB= 31220 NGot= 2818572288 MDV= 2816632988 LenX= 2816632988 LenY= 2816628703 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09418327e-01 -1.21339052e+00 -5.99132140e-01 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 1 1 1 1 1 1 -0.027578353 0.001210142 0.013383912 -0.006882393 0.039384110 -0.002967739 0.003304255 0.001139724 -0.001346312 0.017199071 -0.025590765 0.001778808 0.002898336 0.003334504 0.000329008 -0.001347847 -0.005247853 0.004823985 0.007602053 -0.013916296 -0.006737045 0.003871372 0.003033273 0.000156704 0.002325905 -0.008559176 0.004299762 0.002317520 -0.008604387 -0.004375409 -0.003709917 0.013816723 -0.009345673 0.039384110 0.011543535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -268.024211169629 -268.024242433070 -0.000031263441 -268.024242507884 -0.000000074814 -268.024258670463 -0.000016162579 -268.024258627642 0.000000042821 -268.024258696834 -0.000000069192 -268.024258697898 -0.000000001064 -268.024258701973 -0.000000004076 -268.024258701983 -0.000000000010 -268.024258701982 0.000000000001 -268.024258702 10 2.668122711361e+02 -9.768860935270e+02 2.676902044683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2821277. IVT= 31220 IEndB= 31220 NGot= 2818572288 MDV= 2816632988 LenX= 2816632988 LenY= 2816628703 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= 1953 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 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 -18.783359 -18.758099 -10.012648 -9.962634 -9.921363 -0.982654 -0.927309 -0.713714 -0.643736 -0.510670 -0.453376 -0.440405 -0.424044 -0.390734 -0.387514 -0.363305 -0.326509 -0.287257 -0.232535 -0.221777 -0.085144 0.055512 0.080407 0.101311 0.122985 0.129452 0.143347 0.152069 0.182512 0.199295 0.231090 0.245057 0.252697 0.286710 0.321299 0.354838 0.362431 0.391190 0.450532 0.486360 0.616488 0.634895 0.679500 0.684669 0.787306 0.829638 0.850122 0.896585 0.916738 0.954901 1.028536 1.054062 1.073668 1.104987 1.219121 1.555345 1.649155 22.351313 22.548151 22.591106 41.470761 41.501085 29.117576 29.118842 15.957289 15.957889 15.955033 2.555881 2.641313 1.554438 1.600328 1.719080 1.639179 1.052680 1.588262 1.103437 1.316371 1.895766 1.837702 2.304427 2.276532 2.214110 2.013840 1.756846 1.192074 1.091573 1.235431 1.190749 1.226884 1.572393 1.246963 1.720500 1.738606 1.173634 1.271973 1.260401 1.910825 1.264721 2.225698 2.975895 1.703092 3.347705 2.517476 2.304143 2.518630 2.565353 2.719637 2.869122 3.007087 3.075734 2.603883 2.643901 2.568056 2.686913 2.578545 2.700881 2.603889 4.968164 4.898831 57.417303 57.385143 57.386948 105.852545 105.846584 2.668122711361D+02 PT472.900S 2017-04-16T01:45:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.407961 -0.184444 -0.367465 0.176570 -0.748010 0.243372 0.209415 0.261789 0.235942 0.231217 0.349576 0.00000 -0.98265 -0.92731 -0.71371 -0.64374 -0.51067 -0.45338 -0.44041 -0.42404 -0.39073 -0.38751 -0.36330 -0.32651 -0.28726 -0.23253 -0.22178 -0.08514 0.05551 0.08041 0.10131 0.12299 0.12945 0.14335 0.15207 0.18251 0.19930 0.23109 0.24506 0.25270 0.28671 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H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13234 0.85951 0.94713 0.89832 1.07762 1.01222 1.35327 0.38777 0.24108 0.53723 1.13257 0.85915 0.97764 0.87207 1.32506 1.07007 0.96516 0.45059 0.21992 0.36338 1.17435 0.81426 0.74616 0.60644 0.77023 0.88796 0.95688 0.07107 0.10454 0.21385 1.17472 0.81398 0.80325 0.32236 0.93580 0.85713 0.63626 0.07326 0.01488 0.16520 1.17419 0.81435 0.72751 0.70833 0.88207 0.92993 0.93122 0.14406 0.20449 0.22374 0.50690 0.26605 0.50641 0.26691 0.50272 0.23566 0.49983 0.24508 0.50669 0.26152 0.46936 0.16831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.446494 -0.235596 -0.345747 0.203161 -0.739887 0.227056 0.226682 0.261620 0.255086 0.231789 0.362330 0.00000 1.12120295e+00 -9.04335723e-01 3.37831986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8498 -2.2986 0.0859 3.6623 -34.3673 -30.9441 -29.3913 -3.5718 -0.4723 -0.2181 -2.7998 0.6235 2.1763 -3.5718 -0.4723 -0.2181 23.6714 5.0021 8.1363 -4.5787 9.8619 4.5319 2.0438 2.7882 1.4364 -0.0968 -401.5309 -154.7266 -42.9235 -8.5552 -20.1515 0.1604 -3.3189 -12.0873 -3.7607 -81.1438 -68.5609 -30.5987 -3.7924 -5.4600 1.6989 0 -268.0242587 5.798E-9 7.2E-6 -2.0815491,0.4635301,1.6180189,-2.6555129,-0.3511742,-0.1621874 C01 [X(C3H6O2)] 1.1212029 -0.9043357 0.0337832 @ -0.000012682 -0.000000102 0.000003450 -0.000001367 -0.000013037 -0.000003596 0.000017594 -0.000009784 0.000005014 -0.000009766 0.000016864 -0.000000793 0.000014936 0.000005807 0.000007274 -0.000000877 0.000002255 0.000001534 -0.000000210 -0.000004313 0.000003353 -0.000002886 0.000000260 -0.000006326 0.000001771 0.000000426 -0.000008291 -0.000004352 0.000002353 -0.000005464 -0.000002162 -0.000000728 0.000003845 68.0309 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000008299 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0309 0 1 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14359.inp" -scrdir="/scratch/" chk=000008299-Freq.chk nprocshared=12 mem=21GB #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 000008299 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000063 0.000021 0.020182 0.007694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.528907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 174.3593487436 62 144 62 20 20 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 2.687857 0.000000 1.443440 2.408117 0.000000 2.465266 1.263217 1.531118 0.000000 3.860493 2.445563 2.613911 1.515232 0.000000 2.103578 3.149402 1.110714 2.162668 2.830553 0.000000 2.108398 3.102881 1.112459 2.153477 2.883518 1.789088 0.000000 4.587792 2.671111 3.466845 2.161189 1.102428 3.867494 3.612652 0.000000 4.350626 2.904082 3.175590 2.148059 1.107331 3.069900 3.671590 1.780033 0.000000 4.118441 3.325651 2.707573 2.183987 1.103312 2.765730 2.623362 1.807244 1.787955 0.000000 1.000190 2.080116 1.977112 2.347718 3.858575 2.758765 2.719897 4.417282 4.332175 4.354988 0.000000 C3H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/CRV:3.3,5.1/rA:11OO1CC3CHHHHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;s5;s1;/rC:;;;;;;;;;;; 9.6929654 3.6960178 2.7712176 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= 903 NPrTT= 4588 LenC2= 893 LenP2D= 3572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 5.80D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -267.877613065442 -267.921838184009 -0.044225118567 -267.979304663317 -0.057466479309 -267.638350066180 0.340954597137 -267.991509144734 -0.353159078554 -268.023663966960 -0.032154822227 -268.024177141239 -0.000513174278 -268.024242728045 -0.000065586806 -268.024244710401 -0.000001982356 -268.024270550844 -0.000025840443 -268.024270531358 0.000000019486 -268.024270571970 -0.000000040612 -268.024270577318 -0.000000005348 -268.024270578504 -0.000000001186 -268.024270578518 -0.000000000014 -268.024270578520 -0.000000000002 -268.024270579 16 2.668122097665e+02 -9.768859529844e+02 2.676901238957e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821381. IVT= 31324 IEndB= 31324 NGot= 2818572288 MDV= 2816632884 LenX= 2816632884 LenY= 2816628599 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791713. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.33D-15 2.78D-09 XBig12= 6.37D+01 5.33D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-15 2.78D-09 XBig12= 3.40D+01 1.91D+00. 33 vectors produced by pass 2 Test12= 2.33D-15 2.78D-09 XBig12= 4.64D-02 5.15D-02. 33 vectors produced by pass 3 Test12= 2.33D-15 2.78D-09 XBig12= 1.90D-05 9.21D-04. 16 vectors produced by pass 4 Test12= 2.33D-15 2.78D-09 XBig12= 9.52D-10 4.71D-06. 2 vectors produced by pass 5 Test12= 2.33D-15 2.78D-09 XBig12= 2.90D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 150 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.211 -1.361 43.792 0.299 -0.110 27.624 64.458 -3.242 86.596 0.491 -0.410 41.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT92.300S 2017-04-16T01:45:47.000+02:00 -18.78336 -18.75810 -10.01265 -9.96264 -9.92136 -0.98266 -0.92731 -0.71371 -0.64374 -0.51067 -0.45338 -0.44041 -0.42405 -0.39073 -0.38751 -0.36331 -0.32651 -0.28726 -0.23254 -0.22178 -0.08515 0.05551 0.08041 0.10131 0.12299 0.12945 0.14335 0.15207 0.18252 0.19929 0.23109 0.24504 0.25271 0.28667 0.32129 0.35482 0.36243 0.39119 0.45052 0.48636 0.61648 0.63488 0.67949 0.68466 0.78729 0.82962 0.85012 0.89659 0.91674 0.95490 1.02852 1.05406 1.07366 1.10499 1.21913 1.55535 1.64916 22.35131 22.54814 22.59110 41.47076 41.50108 1-A. 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