Gaussian 09 GINC-KIMIK2106 CBGUSER 000017913 EM64L-G09RevD.01 22-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 112.04039999999999 0 1 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9907.inp" -scrdir="/scratch/" chk=000017913.chk nprocshared=8 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 000017913 1 2 3 4 5 6 7 8 9 10 16 16 16 16 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 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 2 3 4 5 5 6 7 5 9 6 10 7 8 6 7 8 8 1.277 0.9733 1.2771 0.9735 1.2029 1.2029 1.3578 1.4612 1.4612 1.4766 estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 6 2 2 5 3 3 5 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 6 7 7 5 8 8 5 8 8 6 7 7 108.5187 108.8548 134.5019 133.1683 92.3298 134.467 133.2032 92.3298 141.2903 131.0394 87.6702 141.2567 131.073 87.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 7 5 8 2 8 2 8 3 8 3 8 4 7 4 7 4 6 4 6 179.9945 0.023 -0.0692 -179.9405 0.134 -179.9599 -179.8868 0.0193 -0.158 179.9606 179.8624 -0.0191 0.0015 179.889 -179.9065 -0.0191 0.0226 -179.884 179.9243 0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 100 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 10 10 10 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= 1378 NPrTT= 7434 LenC2= 1331 LenP2D= 5249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 1.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01161 0.01209 0.01820 0.02171 0.02387 0.03318 0.03319 0.13155 0.16251 0.19176 0.24482 0.25001 0.25023 0.25192 0.29716 0.33434 0.37226 0.49171 0.52731 0.52890 0.67336 0.73978 0.95484 1.03539 RFO step: Lambda=-3.86838842D-06. 1 2 3 0.00278963 0.00000487 0.00000000 0.00000539 0.00000298 0.00000298 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.57744 1.87429 2.56220 1.87630 2.35601 2.34451 2.64883 2.84430 2.85883 2.97034 1.94471 1.97106 2.27888 2.37382 1.63049 2.38735 2.27192 1.62392 2.34465 2.42219 1.51634 2.37680 2.39395 1.51243 3.14119 0.00058 -0.00060 -3.14125 -0.00038 3.14049 3.14052 -0.00179 -0.00069 -3.14062 -3.14153 0.00172 -0.00128 -3.14052 3.14096 0.00171 0.00259 -3.14139 -3.14080 -0.00160 -0.00023 -0.00004 -0.00028 -0.00009 -0.00080 -0.00055 -0.00027 0.00003 -0.00024 0.00046 -0.00002 0.00012 0.00043 -0.00049 0.00006 0.00008 -0.00028 0.00020 0.00016 0.00000 -0.00016 0.00024 -0.00014 -0.00010 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00005 0.00005 0.00009 0.00003 -0.00005 -0.00001 -0.00008 0.00004 -0.00005 0.00001 -0.00008 -0.00010 0.00000 -0.00002 0.00008 0.00053 0.00006 0.00027 0.00008 -0.00032 -0.00036 -0.00086 -0.00025 -0.00059 0.00093 -0.00076 -0.00061 0.00001 -0.00031 0.00030 0.00047 -0.00082 0.00035 -0.00047 0.00088 -0.00041 -0.00025 0.00048 -0.00023 -0.00010 0.00007 -0.00008 0.00010 -0.00010 -0.00024 -0.00022 -0.00036 -0.00010 0.00022 0.00003 0.00035 -0.00025 0.00022 -0.00012 0.00035 0.00050 0.00002 0.00015 -0.00032 -0.00027 -0.00006 -0.00038 -0.00019 -0.00083 -0.00059 -0.00069 0.00010 -0.00076 0.00162 -0.00022 0.00057 0.00182 -0.00200 0.00018 0.00051 -0.00116 0.00065 0.00045 0.00005 -0.00049 0.00087 -0.00053 -0.00033 0.00148 -0.00140 0.00163 -0.00146 0.00114 0.00351 0.00315 0.00552 0.00234 -0.00311 0.00014 -0.00531 0.00384 -0.00316 0.00172 -0.00528 -0.00813 -0.00100 -0.00221 0.00492 0.00026 0.00000 -0.00011 -0.00011 -0.00115 -0.00095 -0.00155 -0.00015 -0.00135 0.00255 -0.00098 -0.00004 0.00184 -0.00231 0.00047 0.00098 -0.00198 0.00100 -0.00002 0.00092 -0.00091 0.00062 -0.00005 -0.00057 0.00138 -0.00133 0.00155 -0.00136 0.00104 0.00327 0.00293 0.00516 0.00224 -0.00290 0.00017 -0.00496 0.00360 -0.00294 0.00160 -0.00494 -0.00764 -0.00098 -0.00206 0.00460 2.57770 1.87429 2.56209 1.87619 2.35485 2.34356 2.64728 2.84415 2.85748 2.97289 1.94373 1.97102 2.28072 2.37151 1.63096 2.38833 2.26994 1.62492 2.34463 2.42311 1.51544 2.37742 2.39389 1.51187 -3.14062 -0.00075 0.00094 3.14057 0.00065 -3.13943 -3.13973 0.00337 0.00155 3.13967 -3.14136 -0.00324 0.00232 3.13972 -3.14062 -0.00322 -0.00504 3.14082 3.14032 0.00300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000222 0.007872 0.002790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.905705e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 4 5 5 6 7 5 9 6 10 7 8 6 7 8 8 1.3639 0.9918 1.3559 0.9929 1.2467 1.2407 1.4017 1.5051 1.5128 1.5718 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 5 6 1 1 6 2 2 5 3 3 5 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 6 7 7 5 8 8 5 8 8 6 7 7 111.4235 112.9336 130.5704 136.0096 93.4199 136.7849 130.1714 93.0437 134.3385 138.7812 86.8801 136.1806 137.1632 86.6561 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 9 9 10 10 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 7 5 8 2 8 2 8 3 8 3 8 4 7 4 7 4 6 4 -180.0233 0.0333 -0.0347 180.0194 -0.0219 -180.0632 -180.0612 -0.1026 -0.0393 180.0557 -179.9963 0.0988 -0.0733 180.0612 -180.0363 0.0982 0.1486 180.0117 180.0455 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; 0.000000 3.147501 0.000000 3.278422 4.513291 0.000000 4.513179 3.278508 3.056700 0.000000 1.277012 2.429806 2.515006 3.236479 0.000000 2.430044 1.277091 3.236505 2.514703 1.357800 0.000000 2.513779 3.311791 1.202905 2.441541 1.461208 2.034713 0.000000 3.311710 2.514180 2.441264 1.202855 2.034713 1.461208 1.476600 0.000000 0.973276 4.045001 2.996676 4.893858 1.835087 3.165087 2.589757 3.733488 0.000000 2.846760 0.973541 4.930562 4.166601 2.543295 1.839115 3.744400 3.265658 3.812654 0.000000 2.7254988 2.4631560 1.2938482 -10.01248 -9.99735 -9.99401 -1.09493 -1.08076 -1.00522 -0.98332 -0.86174 -0.65673 -0.64411 -0.54658 -0.53216 -0.48025 -0.47749 -0.41101 -0.40262 -0.39661 -0.38746 -0.37447 -0.36132 -0.33905 -0.26422 -0.23984 -0.19801 -0.08876 -0.08452 -0.03090 0.01258 0.09469 0.12582 0.16250 0.17239 0.18548 0.20433 0.22765 0.25279 0.29423 0.30133 0.30579 0.32651 0.34320 0.35138 0.41454 0.42412 0.43721 0.44073 0.46949 0.53155 0.54150 0.57697 0.61827 0.62594 0.67764 0.71595 0.73052 0.75142 0.79665 0.81035 0.84151 0.87448 0.88375 0.92289 0.92866 0.98050 1.00053 1.05923 1.16116 1.61910 1.64151 1.65989 1.66910 22.21384 22.46050 22.48944 22.72506 41.43350 41.44612 41.51576 41.52678 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 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 -18.86754 -18.86185 -18.77659 -18.76792 -10.01444 -10.01248 -9.99735 -9.99401 -1.09493 -1.08076 -1.00522 -0.98332 -0.86174 -0.65673 -0.64411 -0.54658 -0.53216 -0.48025 -0.47749 -0.41101 -0.40262 -0.39661 -0.38746 -0.37447 -0.36132 -0.33905 -0.26422 -0.23984 -0.19801 -0.08876 -0.08452 -0.03090 0.01258 0.09469 0.12582 0.16250 0.17239 0.18548 0.20433 0.22765 0.25279 0.29423 0.30133 0.30579 0.32651 0.34320 0.35138 0.41454 0.42412 0.43721 0.44073 0.46949 0.53155 0.54150 0.57697 0.61827 0.62594 0.67764 0.71595 0.73052 0.75142 0.79665 0.81035 0.84151 0.87448 0.88375 0.92289 0.92866 0.98050 1.00053 1.05923 1.16116 1.61910 1.64151 1.65989 1.66910 22.21384 22.46050 22.48944 22.72506 41.43350 41.44612 41.51576 41.52678 0.58052 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.10157 0.07364 0.01358 -0.00383 0.02442 0.02076 0.00642 -0.02398 -0.02538 -0.00992 -0.00003 -0.03662 0.00007 -0.00918 0.00000 -0.01812 0.01923 0.00000 0.00155 0.00001 0.00412 0.00001 0.00004 0.04657 -0.02712 0.00005 0.00887 -0.04313 -0.00967 0.01750 0.00290 -0.00002 0.01921 0.00217 -0.00004 -0.00003 0.01090 -0.00566 0.00805 -0.02080 -0.00001 -0.00676 -0.00098 0.01162 0.00102 0.00037 0.00244 -0.00225 0.00000 0.00429 0.00014 -0.02256 0.00001 0.01002 0.03005 0.01174 -0.01725 -0.00009 0.00184 -0.03100 -0.00681 -0.02752 0.01619 -0.02187 0.08000 0.01905 0.09911 -0.05607 -0.00301 0.00156 0.00244 0.00255 -1.50080 0.84348 0.16024 0.07689 0.45924 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.13518 0.09806 0.01815 -0.00508 0.03289 0.02770 0.00872 -0.03212 -0.03453 -0.01337 -0.00004 -0.04924 0.00010 -0.01240 0.00000 -0.02435 0.02592 0.00000 0.00212 0.00001 0.00563 0.00001 0.00005 0.06272 -0.03661 0.00006 0.01228 -0.05792 -0.01317 0.02362 0.00391 -0.00002 0.02519 0.00140 -0.00006 -0.00003 0.01608 -0.00825 0.01053 -0.02628 -0.00002 -0.01094 -0.00012 0.01705 0.00005 0.00130 0.00445 -0.00432 0.00001 0.00647 0.00021 -0.03375 0.00002 0.01593 0.04541 0.01840 -0.02592 -0.00013 0.00213 -0.04718 -0.00985 -0.04193 0.02466 -0.03278 0.13565 0.03256 0.16967 -0.09584 0.00094 -0.00055 -0.00083 -0.00084 1.63680 -0.92029 -0.17521 -0.08411 0.00907 -0.00006 -0.00003 0.00001 0.00006 0.00018 0.00005 -0.00007 0.39012 -0.28360 -0.05369 0.01425 -0.10164 -0.07936 -0.02841 0.09526 0.11079 0.04138 0.00011 0.14894 -0.00030 0.03919 0.00001 0.07423 -0.07798 0.00001 -0.00799 -0.00003 -0.01961 -0.00004 -0.00014 -0.17729 0.10353 -0.00016 -0.04203 0.15883 0.04004 -0.06379 -0.00936 0.00002 -0.05431 0.03161 0.00025 -0.00009 -0.08086 0.03983 -0.02090 0.02783 0.00003 0.07923 -0.02964 -0.08734 0.03010 -0.02361 -0.04127 0.04531 -0.00017 -0.03400 -0.00113 0.18454 -0.00015 -0.10513 -0.26559 -0.12601 0.14243 0.00074 0.00087 0.28648 0.04770 0.24392 -0.13180 0.18876 -1.22501 -0.30173 -1.57965 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-0.00080 -0.00004 -0.00004 -0.00013 0.00045 -0.00014 -0.00031 -0.00011 0.00045 0.00037 0.00003 -0.00005 0.00002 -0.00005 0.00033 0.00015 -0.00012 0.09507 -0.07345 -0.01368 0.00250 -0.04650 -0.21401 0.02090 0.06175 -0.12114 0.00708 0.00011 -0.09061 0.00020 -0.02604 -0.00001 -0.05818 0.08085 0.00000 0.01612 0.00002 0.04391 -0.00001 0.00009 0.15838 -0.12143 0.00048 -0.07612 0.06929 -0.12164 -0.05019 -0.03689 -0.00012 0.04733 0.03853 -0.00019 -0.00024 0.09215 0.00225 0.03187 0.10317 -0.00006 -0.03677 0.07350 -0.08800 -0.19828 0.15240 0.10340 -0.20729 0.00105 -0.00629 0.00269 -0.42706 -0.00025 0.38344 0.30817 0.25813 -0.10063 -0.00098 0.15500 -0.72843 -0.27535 -0.59824 0.10330 -0.58633 -0.36681 -0.10596 -0.56566 0.19534 -0.00652 0.00104 0.01480 0.00285 -0.02777 0.01271 0.00710 -0.00060 0.00024 -0.00033 -0.00027 -0.00017 0.00137 -0.00165 -0.00012 0.00105 -0.00090 0.00663 0.00988 -0.00469 -0.01308 -0.08774 0.01515 0.02334 -0.07140 0.00217 0.00008 -0.02786 0.00008 -0.01989 0.00003 -0.02234 0.05156 -0.00004 0.03231 -0.00001 0.11023 0.00001 0.00038 0.84113 -1.01813 0.00351 -0.57036 0.89707 -0.89494 -0.01446 0.26337 -0.00053 -0.22108 -0.28929 -0.00186 0.00135 0.84403 0.22966 -0.08606 0.45922 0.00093 -0.12102 -0.28740 0.21144 0.40647 -0.21319 -0.03243 -0.32337 0.00256 -0.63066 -0.00119 0.19162 -0.00216 -0.92961 -1.19736 -1.24859 -0.06956 -0.00007 0.61277 1.00623 0.35956 -0.02629 0.37319 0.28468 0.50300 0.02377 0.26125 -0.00082 -0.01753 -0.00296 -0.08830 -0.04557 0.01619 0.01454 0.01796 0.00037 0.00000 0.00039 0.00001 0.00005 0.00030 0.00014 -0.00002 -0.00016 0.06698 0.10087 -0.01249 -0.01014 -0.04391 0.03569 0.22342 0.09832 0.02486 -0.04780 -0.00022 -0.07369 -0.00006 0.06752 -0.00015 -0.03163 -0.10440 0.00003 0.01279 -0.00005 -0.05193 -0.00002 0.00002 0.12370 0.14995 0.00052 -0.08502 0.06811 0.00724 0.12267 0.01261 0.00003 0.05290 -0.02030 0.00001 -0.00024 -0.04151 -0.13316 0.02381 0.06249 -0.00001 0.03042 -0.05485 0.04101 -0.04463 0.04094 -0.29256 0.00314 -0.00035 0.43199 -0.00052 0.03233 0.00094 0.41505 0.01879 -0.50733 -0.20583 -0.00096 0.45482 0.10048 -0.30419 0.66697 -0.26195 -0.61983 -0.18787 0.25255 -0.16081 -0.64467 -0.00751 0.01229 0.00385 -0.00408 -0.01199 -0.03040 0.00080 -0.00517 -0.00034 0.00025 -0.00014 -0.00030 -0.00102 -0.00018 0.00092 0.00156 0.00431 -0.01025 0.00335 0.00235 -0.00599 0.02921 0.09545 0.07178 0.01347 -0.03757 -0.00018 -0.02014 -0.00008 0.03420 -0.00001 -0.01967 -0.07755 0.00000 0.02036 0.00007 -0.10463 0.00004 0.00029 0.83754 1.02115 0.00522 -0.83565 0.40545 0.44268 0.83277 -0.52379 0.00065 -0.06376 0.34727 0.00025 -0.00214 0.00679 -0.47320 -0.64969 -0.13148 -0.00206 0.08479 -0.58779 0.05829 0.04622 -0.32309 0.12206 -0.38306 0.00256 -0.29851 0.00608 -1.00689 -0.00132 -0.98882 -0.57989 1.19063 0.79445 0.00266 -0.64032 0.44408 -0.62503 -0.65424 -0.28952 0.29272 0.38805 -0.05818 0.22840 0.40566 -0.00729 -0.08618 -0.01600 0.03024 0.02189 -0.00148 0.00890 0.01249 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13212 0.85960 0.94748 0.84212 1.20454 1.03201 1.29199 0.34866 0.17782 0.47849 1.13219 0.85949 0.95527 0.84915 1.02623 1.20228 1.28392 0.15901 0.34449 0.47095 1.13247 0.85919 0.97982 0.82755 1.17361 1.23953 0.98665 0.27563 0.31564 0.33886 1.13248 0.85917 0.98148 0.82690 1.18061 1.24461 0.97091 0.27075 0.31738 0.33029 1.17424 0.81395 0.77885 0.24315 0.89801 0.90129 0.83348 0.11658 0.01785 0.20616 1.17429 0.81392 0.78143 0.27017 0.91274 0.88891 0.81348 0.01549 0.09792 0.18421 1.17447 0.81385 0.79470 0.27061 0.89211 0.93420 0.73111 0.10629 0.12869 0.17737 1.17448 0.81384 0.79519 0.28018 0.89168 0.92726 0.73302 0.10860 0.10434 0.16911 0.47826 0.11138 0.48601 0.12581 6.2851 -2.5110 0.0007 6.7682 -47.3797 -46.2833 -42.6833 -0.2674 -0.0122 -0.0054 -1.9310 -0.8345 2.7655 -0.2674 -0.0122 -0.0054 30.1113 -29.2968 0.0014 16.9210 10.3930 -0.0145 -2.9215 0.7425 0.0162 0.0047 -456.7981 -411.9051 -37.8126 35.2751 -0.0714 -36.7899 -0.0140 0.0057 0.0061 -174.8115 -85.0246 -78.2450 -0.0329 -0.0097 0.0759 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; 0.000000 3.278673 0.000000 3.358229 4.717434 0.000000 4.716798 3.287399 3.419479 0.000000 1.363923 2.563836 2.538269 3.356238 0.000000 2.512343 1.355860 3.361599 2.556630 1.401700 0.000000 2.660764 3.472412 1.246746 2.621056 1.505139 2.117053 0.000000 3.478291 2.602564 2.640681 1.240661 2.116270 1.512827 1.571839 0.000000 0.991833 4.219490 3.131638 5.211438 1.957614 3.303108 2.811732 3.983063 0.000000 3.046215 0.992894 5.189768 4.232550 2.764670 1.968082 3.983035 3.417243 4.036684 0.000000 2.3784720 2.3578530 1.1840593 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 7434 LenC2= 1323 LenP2D= 5167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 1.46D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 82 82 82 82 82 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -453.685188873089 -453.031580272911 0.653608600178 -453.447136482026 -0.415556209115 -453.870009307165 -0.422872825139 -453.882714365260 -0.012705058095 -453.890328722593 -0.007614357333 -453.893476808093 -0.003148085500 -453.893596895745 -0.000120087652 -453.893609108601 -0.000012212856 -453.893610152452 -0.000001043852 -453.893637193514 -0.000027041062 -453.893637215857 -0.000000022343 -453.893637243257 -0.000000027400 -453.893637248233 -0.000000004976 -453.893637255722 -0.000000007488 -453.893637255885 -0.000000000163 -453.893637255888 -0.000000000003 -453.893637255895 -0.000000000007 -453.893637256 18 4.534058064169e+02 -1.765902171599e+03 5.090635958765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47276291e+00 -9.87915679e-01 2.69039138e-04 1 2 3 4 5 6 7 8 9 10 8 8 8 8 6 6 6 6 1 1 0.067230840 -0.050082048 -0.000037741 0.049905566 0.058435519 -0.000047369 -0.047880994 -0.066252449 -0.000066600 -0.045613752 0.057591224 0.000021621 -0.044735499 0.007917179 0.000106668 -0.030215892 -0.006642549 0.000051975 0.014617871 0.025403243 0.000054833 0.009885198 -0.009423310 -0.000048682 0.003026491 -0.021192576 -0.000003816 0.023780171 0.004245767 -0.000030889 0.067230840 0.031686613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.929199426546 -453.929236912619 -0.000037486073 -453.929230357710 0.000006554908 -453.929243962972 -0.000013605262 -453.929247906017 -0.000003943044 -453.929247932724 -0.000000026707 -453.929247949053 -0.000000016329 -453.929247950827 -0.000000001774 -453.929247951272 -0.000000000445 -453.929247951295 -0.000000000023 -453.929247951294 0.000000000001 -453.929247951 11 4.521455278629e+02 -1.735124354967e+03 4.945538600772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 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 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 -18.864249 -18.861009 -18.788589 -18.783993 -10.027897 -10.025538 -10.020912 -10.019010 -1.049860 -1.038943 -0.986317 -0.974776 -0.836990 -0.636653 -0.631015 -0.531874 -0.520409 -0.466298 -0.450536 -0.406733 -0.398914 -0.380505 -0.377328 -0.372595 -0.360859 -0.339125 -0.273121 -0.245217 -0.211484 -0.107898 -0.103143 -0.033781 0.004338 0.053923 0.088446 0.111135 0.140130 0.158263 0.171277 0.181996 0.237481 0.281183 0.283485 0.305849 0.308287 0.315749 0.321901 0.409165 0.413882 0.426504 0.429464 0.444640 0.498055 0.547448 0.569324 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105.847546 105.848238 105.844753 105.845055 4.521455278629D+02 PT162.100S 2017-04-22T15:00:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C H H -0.314821 -0.282971 -0.128939 -0.114583 0.016440 0.047441 -0.023409 0.002295 0.410361 0.388186 0.00000 -10.02554 -10.02091 -10.01901 -1.04986 -1.03894 -0.98632 -0.97478 -0.83699 -0.63665 -0.63102 -0.53187 -0.52041 -0.46630 -0.45054 -0.40673 -0.39891 -0.38050 -0.37733 -0.37259 -0.36086 -0.33912 -0.27312 -0.24522 -0.21148 -0.10790 -0.10314 -0.03378 0.00434 0.05392 0.08845 0.11113 0.14013 0.15826 0.17128 0.18200 0.23748 0.28118 0.28349 0.30585 0.30829 0.31575 0.32190 0.40916 0.41388 0.42650 0.42946 0.44464 0.49805 0.54745 0.56932 0.61149 0.61941 0.67902 0.69966 0.70337 0.72825 0.74104 0.79417 0.81327 0.85304 0.86109 0.88178 0.90042 0.98281 1.00547 1.06225 1.11660 1.57211 1.62594 1.65736 1.66174 22.20277 22.43518 22.45012 22.65164 41.41499 41.44052 41.50438 41.50909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13227 0.85950 0.95099 0.87635 1.15957 1.01349 1.29453 0.37409 0.20397 0.50049 1.13230 0.85943 0.95595 0.87728 1.00549 1.17043 1.28455 0.18402 0.37006 0.49072 1.13257 0.85910 0.98468 0.84916 1.20070 1.17473 0.98428 0.32267 0.29955 0.35277 1.13258 0.85908 0.98733 0.84473 1.20986 1.17717 0.97123 0.31642 0.28884 0.34177 1.17447 0.81402 0.77849 0.31441 0.86621 0.86036 0.80323 0.08653 0.02836 0.21976 1.17449 0.81402 0.77958 0.33637 0.87217 0.86226 0.78525 0.02827 0.07957 0.20145 1.17468 0.81390 0.79422 0.35539 0.85799 0.89504 0.70558 0.08780 0.09313 0.18158 1.17468 0.81391 0.79369 0.36951 0.86426 0.88661 0.70759 0.10285 0.08755 0.17523 0.46944 0.12438 0.47292 0.13411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C H H -0.365259 -0.330224 -0.160206 -0.129007 0.054162 0.066571 0.040699 0.024124 0.406179 0.392962 0.00000 2.32639104e+00 -9.75948655e-01 -1.43366100e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9131 -2.4806 -0.0004 6.4123 -46.4662 -47.0656 -43.5356 -0.3661 0.0078 0.0101 -0.7770 -1.3765 2.1535 -0.3661 0.0078 0.0101 34.5126 -33.4372 0.0210 22.6410 12.1781 0.0087 -2.4942 0.8125 -0.0004 -0.0200 -465.3866 -471.1724 -39.2764 39.0947 0.1126 -43.2360 0.1568 0.0785 0.0909 -184.2424 -89.1241 -89.4472 0.0639 0.0406 0.0516 0 -453.929248 6.472E-9 4.619E-4 -0.5777129,-1.0233956,1.6011085,-0.2721678,0.0058085,0.0074967 C01 [X(C4H2O4)] 2.326391 -0.9759487 -0.0001434 @ -0.000410885 -0.000146652 0.000031842 -0.000201241 -0.000223702 -0.000016227 0.000493106 0.000634424 0.000072778 0.000248228 -0.000519087 -0.000100755 0.000615783 0.000673599 0.000095866 -0.000193915 -0.000394940 -0.000130574 -0.000597221 -0.001390507 -0.000312611 0.000098344 0.001237564 0.000364098 0.000002795 0.000040091 -0.000001262 -0.000054994 0.000089210 -0.000003153 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000017913 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.04039999999999 0 1 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10501.inp" -scrdir="/scratch/" chk=000017913-Freq.chk nprocshared=8 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 000017913 1 2 3 4 5 6 7 8 9 10 16 16 16 16 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 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| 0.001423 0.000470 0.010702 0.003533 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.560976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 334.4957117868 84 200 84 29 29 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; 0.000000 3.278673 0.000000 3.358229 4.717434 0.000000 4.716799 3.287400 3.419480 0.000000 1.363923 2.563836 2.538269 3.356239 0.000000 2.512343 1.355859 3.361599 2.556631 1.401701 0.000000 2.660764 3.472411 1.246747 2.621056 1.505138 2.117053 0.000000 3.478290 2.602563 2.640682 1.240662 2.116270 1.512827 1.571838 0.000000 0.991832 4.219489 3.131638 5.211439 1.957613 3.303107 2.811732 3.983063 0.000000 3.046216 0.992894 5.189768 4.232550 2.764671 1.968082 3.983035 3.417242 4.036684 0.000000 C4H2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:10OOO1O1C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6s7;s1;s2;/rC:;;;;;;;;;; 2.3784722 2.3578526 1.1840593 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= 1378 NPrTT= 7434 LenC2= 1323 LenP2D= 5167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 1.46D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 82 82 82 82 82 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -453.711587696611 -452.951484292375 0.760103404236 -453.378936507716 -0.427452215341 -453.905357606511 -0.526421098795 -453.919743299048 -0.014385692536 -453.925450956219 -0.005707657171 -453.929015558762 -0.003564602543 -453.929192551799 -0.000176993037 -453.929212278644 -0.000019726845 -453.929213409228 -0.000001130584 -453.929249488458 -0.000036079230 -453.929249460603 0.000000027855 -453.929249529755 -0.000000069153 -453.929249527548 0.000000002207 -453.929249534931 -0.000000007383 -453.929249535174 -0.000000000243 -453.929249535191 -0.000000000017 -453.929249535196 -0.000000000004 -453.929249535190 0.000000000006 -453.929249535 19 4.521455191672e+02 -1.735124315226e+03 4.945538347363e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322027. IVT= 41050 IEndB= 41050 NGot= 2818572288 MDV= 2812157004 LenX= 2812157004 LenY= 2812149507 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7289502. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.83D-15 3.03D-09 XBig12= 2.70D+02 1.36D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.83D-15 3.03D-09 XBig12= 1.19D+02 2.10D+00. 30 vectors produced by pass 2 Test12= 4.83D-15 3.03D-09 XBig12= 8.11D-01 1.65D-01. 30 vectors produced by pass 3 Test12= 4.83D-15 3.03D-09 XBig12= 1.48D-03 8.23D-03. 28 vectors produced by pass 4 Test12= 4.83D-15 3.03D-09 XBig12= 5.15D-07 1.40D-04. 9 vectors produced by pass 5 Test12= 4.83D-15 3.03D-09 XBig12= 4.60D-11 9.89D-07. 2 vectors produced by pass 6 Test12= 4.83D-15 3.03D-09 XBig12= 5.37D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 159 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.103 -0.487 73.101 -0.005 0.001 22.052 204.667 -3.905 179.460 -0.035 -0.006 31.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT106.400S 2017-04-22T15:00:37.000+02:00 -18.86425 -18.86101 -18.78859 -18.78399 -10.02790 -10.02554 -10.02091 -10.01901 -1.04986 -1.03894 -0.98632 -0.97478 -0.83699 -0.63665 -0.63102 -0.53187 -0.52041 -0.46630 -0.45054 -0.40673 -0.39891 -0.38051 -0.37733 -0.37260 -0.36086 -0.33912 -0.27312 -0.24522 -0.21148 -0.10790 -0.10314 -0.03378 0.00434 0.05392 0.08845 0.11113 0.14012 0.15826 0.17128 0.18199 0.23748 0.28118 0.28348 0.30585 0.30829 0.31574 0.32190 0.40916 0.41388 0.42650 0.42946 0.44464 0.49806 0.54745 0.56932 0.61150 0.61942 0.67902 0.69967 0.70337 0.72825 0.74104 0.79417 0.81328 0.85303 0.86109 0.88178 0.90040 0.98281 1.00547 1.06225 1.11660 1.57211 1.62594 1.65736 1.66174 22.20277 22.43518 22.45012 22.65164 41.41499 41.44052 41.50438 41.50909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C H H -0.365257 -0.330220 -0.160208 -0.129012 0.054168 0.066552 0.040704 0.024128 0.406181 0.392963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O C C C C 0.040925 0.062742 -0.160208 -0.129012 0.054168 0.066552 0.040704 0.024128 0.00000 1.04780537e+00 2.29493159e+00 2.53324067e-04 7.61029134e+01 -4.87178172e-01 7.31014416e+01 -4.89538748e-03 1.33874929e-03 2.20519390e+01 -3.0660 -0.0011 -0.0003 0.0005 6.4642 12.4318 109.9012 192.5529 217.1551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 109.9002 192.5527 217.1549 256.4405 277.7544 447.0094 476.0756 547.1150 554.1792 583.3352 637.5423 743.8088 775.1214 911.1509 930.8967 1015.5654 1228.6903 1251.5933 1400.2422 1623.2375 1697.2407 1785.3642 3520.7392 3542.8517 10.1137 5.9705 8.8727 7.7123 11.6490 1.1982 1.1633 6.9624 7.0152 12.0876 11.9932 6.4336 11.7205 11.2016 4.1907 2.5353 2.4784 1.6173 3.9161 8.9382 12.9046 11.1192 1.0665 1.0662 0.0720 0.1304 0.2465 0.2988 0.5295 0.1411 0.1553 1.2279 1.2694 2.4234 2.8721 2.0971 4.1489 5.4791 2.1396 1.5406 2.2045 1.4927 4.5238 13.8760 21.9018 20.8822 7.7889 7.8848 0.0019 11.6298 0.3062 4.4332 3.3738 342.0680 0.1881 30.9650 3.4597 1.1162 16.2872 20.9749 0.1932 65.1788 38.7319 111.9038 277.5087 182.3733 150.0966 493.7508 253.1691 45.4772 76.5880 95.3525 8 8 8 8 6 6 6 6 1 1 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 -0.39 0.00 0.00 0.39 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 0.43 0.00 0.00 -0.45 -0.28 0.28 0.00 0.24 0.14 0.00 -0.14 -0.23 0.00 0.08 -0.10 0.00 0.03 -0.04 0.00 0.04 -0.05 0.00 0.02 -0.07 0.00 0.02 -0.03 0.00 -0.13 0.66 0.00 0.47 0.05 0.00 0.00 0.00 0.22 0.00 0.00 0.20 0.00 0.00 0.24 0.00 0.00 0.25 0.00 0.00 -0.36 0.00 0.00 -0.35 0.00 0.00 -0.30 0.00 0.00 -0.29 0.00 0.00 0.33 0.00 0.00 0.50 -0.04 -0.21 0.00 0.20 0.35 0.00 0.13 0.25 0.00 0.06 -0.30 0.00 -0.16 -0.06 0.00 -0.14 0.01 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