Gaussian 09 GINC-KIMIK2027 CBGUSER 000123124 EM64L-G09RevD.01 27-Aug-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 40.0208 0 1 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14770.inp" -scrdir="/scratch/" chk=000123124.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 000123124 1 2 3 4 5 6 7 16 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 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 1 2 2 2 2 3 3 3 4 5 6 7 1.2265 1.4976 1.0925 1.0927 1.0924 1.1031 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 3 3 3 4 4 5 1 1 2 2 2 2 2 2 2 3 3 3 4 5 6 5 6 6 2 7 7 109.095 110.0686 109.102 109.4399 109.6765 109.4449 123.4436 120.9597 115.5966 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 4 4 5 5 6 6 2 2 2 2 2 2 3 3 3 3 3 3 1 7 1 7 1 7 -120.1842 59.8561 -0.0893 179.951 120.0161 -59.9436 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 31 100 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 7 7 7 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= 351 NPrTT= 1786 LenC2= 351 LenP2D= 1525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 9.08D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00797 0.04561 0.06152 0.07290 0.15545 0.16016 0.16561 0.16727 0.24324 0.28463 0.33248 0.34200 0.34542 0.35433 0.84204 RFO step: Lambda=-3.88667627D-07. 1 2 0.00042031 0.00000018 0.00000393 0.00000392 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 2.37005 2.86277 2.09336 2.08059 2.09340 2.12024 1.91342 1.94429 1.91335 1.91593 1.85911 1.91582 2.17965 2.10238 2.00116 -2.12522 1.01739 -0.00103 3.14158 2.12297 -1.01760 -0.00047 -0.00004 -0.00009 -0.00005 -0.00010 -0.00011 0.00007 -0.00005 0.00005 -0.00004 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00006 0.00001 0.00002 -0.00002 -0.00002 -0.00006 -0.00015 0.00034 -0.00007 0.00021 -0.00007 0.00015 -0.00002 -0.00015 -0.00003 -0.00011 0.00046 -0.00011 -0.00020 0.00025 -0.00009 0.00037 0.00009 0.00011 -0.00017 -0.00015 -0.00043 -0.00048 -0.00028 -0.00027 -0.00028 -0.00028 -0.00044 0.00046 -0.00046 0.00045 -0.00034 0.00024 -0.00032 0.00028 -0.00034 0.00006 0.00082 0.00016 0.00040 -0.00026 0.00000 -0.00065 -0.00063 0.00006 -0.00034 -0.00007 -0.00035 -0.00029 0.00044 -0.00061 0.00042 -0.00045 0.00069 -0.00043 0.00010 -0.00008 -0.00002 0.00118 0.00025 0.00051 -0.00043 -0.00015 -0.00108 2.36942 2.86283 2.09303 2.08051 2.09305 2.11995 1.91385 1.94368 1.91377 1.91548 1.85980 1.91539 2.17975 2.10230 2.00114 -2.12404 1.01764 -0.00052 3.14116 2.12282 -1.01868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000115 0.000799 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.475690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 2 2 3 3 3 4 5 6 7 1.2542 1.5149 1.1078 1.101 1.1078 1.122 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 3 3 3 4 4 5 1 1 2 2 2 2 2 2 2 3 3 3 4 5 6 5 6 6 2 7 7 109.6307 111.3995 109.6269 109.7749 106.519 109.7682 124.8847 120.4574 114.6579 -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 D1 D2 D3 D4 D5 4 4 5 5 6 2 2 2 2 2 3 3 3 3 3 1 7 1 7 1 -121.7664 58.292 -0.0589 179.9994 121.6375 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; 0.000000 2.402442 0.000000 1.226462 1.497642 0.000000 3.095367 1.092489 2.122959 0.000000 2.548524 1.092704 2.135423 1.783857 0.000000 3.094508 1.092388 2.122974 1.786202 1.783830 0.000000 2.028098 2.210749 1.103149 2.541759 3.099053 2.542350 0.000000 55.5877126 10.1889231 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-1.40975 -0.00200 3.30843 -0.21795 -0.51820 0.03000 -0.34239 -0.00127 1.66385 -0.16619 -1.12026 -0.00064 -0.09705 -1.99580 -1.68836 -0.04608 -0.09211 -0.15949 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00007 0.07212 -0.00004 -0.00007 0.11178 0.00014 0.47370 -0.00056 -0.00043 0.00055 -0.86004 -0.00111 0.00069 0.11929 -0.00056 1.54664 0.00276 -0.00043 -0.00018 0.00001 0.00043 -0.70194 0.00138 -0.00009 -0.00084 0.06559 0.00059 -0.00101 -0.00092 -0.00006 -0.00001 -0.00007 0.00006 -0.00033 -0.00051 0.00431 0.11364 -0.07043 -0.12248 0.18745 -0.01336 -0.11327 -0.14120 0.02917 -0.09740 0.00444 -0.05968 -0.07298 -0.11208 -0.01864 -0.05476 -0.07765 0.02242 0.00618 0.04016 0.00740 -0.03261 -0.25024 -0.06129 0.11747 -0.05045 0.11667 0.63170 -1.05523 0.47664 -0.64066 -0.13234 0.02338 0.01598 -0.00451 -0.00013 0.00117 0.00398 -0.01207 0.01302 -0.02997 -0.07471 0.11665 -0.01104 -0.07641 -0.12402 0.05382 -0.15155 0.51590 -1.28872 -0.79077 -1.79851 0.00935 -0.53688 -0.41326 0.33468 0.02685 -0.43753 -0.03722 -0.37430 -0.43116 0.24470 -0.06054 -0.14365 -1.41828 -0.88753 1.87313 -0.90567 0.34155 0.25770 -0.11478 -0.13377 0.01266 -0.00005 -0.00024 -0.00046 0.00744 0.10180 -0.11188 0.03601 0.00021 0.17906 0.21288 -0.00013 0.00953 -0.00014 0.01073 -0.03131 0.15170 0.00003 -0.10792 -0.00805 -0.00013 -0.06413 0.00008 -0.08832 0.03269 -0.05616 -0.16186 0.02903 -0.00030 0.08602 0.08223 0.42517 0.00182 -1.32763 -0.51724 0.04236 0.01990 0.01745 0.00299 0.00050 0.00099 0.00402 -0.00967 0.00545 -0.05064 -0.00146 0.00015 0.06908 0.17675 0.00000 0.08529 -0.00054 0.32257 -0.99077 1.52622 0.00048 -1.09237 1.37251 0.00009 -0.47087 0.00057 -0.20441 -0.08746 -0.22151 -0.57625 -0.30589 -0.00114 -0.20046 -1.57938 -0.29154 -0.00272 2.23980 0.30695 -0.43897 -0.10700 -0.14125 -0.04701 0.00006 -0.00033 -0.00051 0.00432 0.11365 -0.07053 -0.12258 -0.18750 -0.01308 -0.11297 0.14127 0.02913 0.09754 0.00445 -0.05958 -0.07260 0.11227 -0.01833 -0.05499 0.07768 0.02227 -0.00633 0.04007 0.00752 -0.03273 -0.25021 -0.06066 -0.11774 -0.05092 0.11673 0.62984 1.05547 0.47889 -0.64042 -0.13294 0.02340 0.01599 -0.00453 -0.00013 0.00117 0.00398 -0.01208 0.01303 -0.02999 -0.07476 -0.11667 -0.01079 -0.07616 0.12401 0.05356 0.15225 0.51676 -1.28753 -0.78825 1.80086 0.01385 -0.53728 0.41335 0.33356 -0.02662 -0.43742 -0.03668 -0.37424 -0.43114 0.24346 0.06152 -0.14433 -1.41822 -0.88441 -1.87303 -0.90995 0.34139 0.25948 -0.11483 -0.13376 0.01276 -0.00021 -0.00061 -0.00042 0.03106 0.05591 0.21770 -0.10440 0.00007 0.03704 0.12186 0.00004 0.16299 -0.00008 -0.10092 0.00179 -0.00157 -0.00009 0.10422 -0.05810 0.00002 0.02393 -0.00013 0.19384 0.06399 -0.08988 -0.22610 0.00549 -0.00013 0.32089 -0.35081 0.88975 0.00085 0.00538 1.02540 0.35487 0.03942 0.00380 0.01659 0.00069 0.00243 0.00130 -0.01629 0.00840 0.06631 -0.06860 0.00009 -0.02526 0.12156 0.00011 0.34438 -0.00037 -0.68199 -0.55967 0.50341 -0.00112 1.24282 0.85252 0.00055 -0.38473 -0.00114 2.64233 -0.26874 -0.47811 -0.48693 -0.45714 -0.00198 0.81793 0.70769 -2.22825 -0.00162 -0.32802 -2.25794 -1.01141 -0.12929 -0.00419 -0.06628 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.13253 0.85918 0.98105 0.84541 1.17457 1.28176 0.91948 0.27507 0.36915 0.34038 1.17418 0.81434 0.73588 0.66666 0.89366 0.94014 0.92577 0.13056 0.21036 0.19886 1.17466 0.81412 0.80688 0.41891 0.88923 0.95500 0.63941 0.04650 0.12112 0.15552 0.50711 0.25677 0.50833 0.24173 0.50714 0.25663 0.51826 0.31369 -2.7875 -1.1830 -0.0006 3.0281 -20.7236 -17.5649 -17.6051 -0.8845 0.0005 0.0002 -2.0924 1.0663 1.0261 -0.8845 0.0005 0.0002 3.5453 0.2642 -0.0031 2.4339 -0.5921 -0.0002 1.8393 -0.1274 0.0023 0.0012 -150.0749 -38.4362 -22.2504 3.6578 0.0013 0.3787 0.0029 0.0078 -0.0042 -31.6227 -24.7609 -11.2962 -0.0054 -0.0043 1.7557 0 0 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; 0.000000 2.457883 0.000000 1.254175 1.514911 0.000000 3.171754 1.107760 2.156308 0.000000 2.633930 1.100999 2.173545 1.806821 0.000000 3.171073 1.107777 2.156271 1.775426 1.806761 0.000000 2.063585 2.229808 1.121985 2.560625 3.141337 2.560650 0.000000 55.3717998 9.7278160 8.7281554 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= 38 38 38 38 38 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 351 NPrTT= 1786 LenC2= 351 LenP2D= 1516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 9.51D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -153.522059795950 -153.552412902588 -0.030353106638 -153.594970722529 -0.042557819941 -153.444188622384 0.150782100145 -153.608072496194 -0.163883873811 -153.620455465166 -0.012382968972 -153.621268500258 -0.000813035092 -153.621273538728 -0.000005038470 -153.621304156410 -0.000030617682 -153.621304153061 0.000000003349 -153.621304159179 -0.000000006118 -153.621304160604 -0.000000001425 -153.621304160640 -0.000000000036 -153.621304160642 -0.000000000003 -153.621304161 14 1.530975670689e+02 -4.985804134612e+02 1.223863838861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1158947. IVT= 23352 IEndB= 23352 NGot= 939524096 MDV= 939225834 LenX= 939225834 LenY= 939223949 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09667770e+00 -4.65432058e-01 -2.36427002e-04 1 2 3 4 5 6 7 8 6 6 1 1 1 1 0.038111865 0.019969728 0.000027801 0.001538474 0.003699480 0.000117461 -0.022860467 -0.009955057 -0.000077510 -0.007872126 -0.003722775 0.005005342 -0.000474890 0.005852621 -0.000003723 -0.007883048 -0.003731772 -0.005085050 -0.000559809 -0.012112225 0.000015680 0.038111865 0.011697353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -153.623346585180 -153.623466134791 -0.000119549611 -153.623453197363 0.000012937428 -153.623469799007 -0.000016601644 -153.623470023869 -0.000000224862 -153.623489985353 -0.000019961484 -153.623489987328 -0.000000001976 -153.623489986854 0.000000000475 -153.623489989099 -0.000000002245 -153.623489989244 -0.000000000145 -153.623489989247 -0.000000000004 -153.623489989247 0.000000000000 -153.623489989 12 1.529002248007e+02 -4.959685212586e+02 1.212127660339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1158947. IVT= 23352 IEndB= 23352 NGot= 939524096 MDV= 939225834 LenX= 939225834 LenY= 939223949 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= 741 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 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 -18.771059 -9.996188 -9.910262 -0.961605 -0.688067 -0.525914 -0.425206 -0.401331 -0.379891 -0.349076 -0.323206 -0.209294 -0.078876 0.093134 0.110442 0.124885 0.153412 0.179179 0.226721 0.246278 0.254178 0.300166 0.318332 0.352394 0.494049 0.614652 0.650607 0.692855 0.804291 0.857281 0.964238 1.027462 1.057383 1.159241 1.569419 22.372480 22.582273 41.477526 29.117841 15.958296 15.955385 2.687184 1.481568 1.503880 1.355857 1.058832 1.757897 1.572605 1.757876 2.242893 2.010000 1.189993 1.140241 0.953787 0.966148 1.277886 1.221845 1.183268 1.239184 1.346055 1.000793 2.695569 3.360936 2.625521 2.466258 2.687764 2.604797 2.924100 2.784605 2.505531 2.570043 2.516043 4.947797 57.407556 57.384917 105.849420 1.529002248007D+02 PT76.400S 2017-08-27T10:13:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 O C C H H H H -0.178596 -0.690405 -0.021340 0.236117 0.249943 0.236229 0.168052 0.00000 -0.52591 -0.42521 -0.40133 -0.37989 -0.34908 -0.32321 -0.20929 -0.07888 0.09313 0.11044 0.12488 0.15341 0.17918 0.22672 0.24628 0.25418 0.30017 0.31833 0.35239 0.49405 0.61465 0.65061 0.69285 0.80429 0.85728 0.96424 1.02746 1.05738 1.15924 1.56942 22.37248 22.58227 41.47753 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 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 -18.77106 -9.99619 -9.91026 -0.96161 -0.68807 -0.52591 -0.42521 -0.40133 -0.37989 -0.34908 -0.32321 -0.20929 -0.07888 0.09313 0.11044 0.12488 0.15341 0.17918 0.22672 0.24628 0.25418 0.30017 0.31833 0.35239 0.49405 0.61465 0.65061 0.69285 0.80429 0.85728 0.96424 1.02746 1.05738 1.15924 1.56942 22.37248 22.58227 41.47753 0.58055 -0.00005 0.00000 -0.12113 0.03462 0.04354 0.02959 -0.00001 0.04374 -0.02904 -0.00002 0.00039 0.00001 0.00932 0.00073 -0.03619 -0.00001 -0.01457 0.04407 0.00000 -0.01704 -0.00001 0.01081 -0.01406 0.03956 -0.00135 0.01254 0.00000 0.00166 0.00813 -0.00859 -0.00003 0.00579 -0.02447 0.14890 -0.00644 0.00194 -1.73056 0.45933 -0.00001 0.00001 -0.16120 0.04644 0.05848 0.03965 -0.00002 0.05841 -0.03850 -0.00002 0.00055 0.00001 0.01216 0.00069 -0.04813 -0.00001 -0.01924 0.05769 0.00000 -0.02171 -0.00001 0.01368 -0.02090 0.05592 -0.00171 0.01501 -0.00001 0.00243 0.01357 -0.01443 -0.00006 0.01035 -0.03998 0.24861 0.00190 -0.00065 1.88415 0.00848 0.00006 -0.00004 0.47202 -0.14054 -0.17702 -0.11844 0.00005 -0.17021 0.10793 0.00006 -0.00178 -0.00004 -0.02206 0.00636 0.12417 0.00010 0.04735 -0.12559 0.00001 0.03114 -0.00001 -0.01883 0.10601 -0.22424 0.00490 0.00566 0.00009 -0.01210 -0.11084 0.11720 0.00041 -0.09391 0.29922 -2.11863 0.00288 0.00088 -0.44301 -0.00641 -0.00039 -0.00060 0.32647 -0.10471 -0.17200 -0.14874 0.00009 -0.25143 0.17067 0.00008 -0.00608 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1 2 3 4 5 6 7 O C C H H H H -0.194160 -0.687590 -0.003244 0.235836 0.250698 0.235878 0.162582 0.00000 -1.15890262e+00 -4.57198042e-01 -4.65556499e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9456 -1.1621 -0.0012 3.1666 -20.7480 -17.5736 -17.8350 -0.8508 -0.0003 0.0002 -2.0292 1.1453 0.8839 -0.8508 -0.0003 0.0002 1.5217 0.1846 -0.0088 1.9703 -0.6483 -0.0029 1.5807 -0.1699 -0.0012 0.0007 -155.1901 -38.7008 -22.7351 4.1888 -0.0040 0.4951 0.0008 0.0037 -0.0065 -32.6409 -25.8364 -11.4917 -0.0061 -0.0054 1.9189 0 -153.62349 3.478E-9 1.576E-4 -1.5086477,0.8514776,0.6571701,-0.6325772,-0.0002538,0.0001419 C01 [X(C2H4O1)] -1.1589026 -0.457198 -0.0004656 @ -0.000382695 -0.000272297 0.000035912 -0.000074934 -0.000221439 0.000029929 0.000362283 0.000239000 -0.000107781 0.000032787 0.000100367 -0.000057751 0.000002773 -0.000045552 0.000002587 0.000046066 0.000092493 0.000061115 0.000013720 0.000107428 0.000035990 40.0208 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000123124 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2H4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 40.0208 0 1 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24150.inp" -scrdir="/scratch/" chk=000123124-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 000123124 1 2 3 4 5 6 7 16 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 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| 0.000381 0.000158 0.001088 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.727324e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 68.2320411766 38 88 38 12 12 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; 0.000000 2.457883 0.000000 1.254175 1.514911 0.000000 3.171754 1.107759 2.156308 0.000000 2.633931 1.100998 2.173544 1.806821 0.000000 3.171074 1.107777 2.156271 1.775426 1.806760 0.000000 2.063584 2.229808 1.121985 2.560626 3.141337 2.560650 0.000000 C2H4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 40.0208 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.1/rA:7O1CC3HHHH/rB:;s1s2;s2;s2;s2;s3;/rC:;;;;;;; 55.3718323 9.7278137 8.7281544 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= 351 NPrTT= 1786 LenC2= 351 LenP2D= 1516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 9.51D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 38 38 38 38 38 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -153.524943005361 -153.552832248800 -0.027889243439 -153.595958004290 -0.043125755489 -153.428431596070 0.167526408219 -153.609275797501 -0.180844201430 -153.622902265756 -0.013626468256 -153.623483673677 -0.000581407921 -153.623487236374 -0.000003562697 -153.623490339617 -0.000003103243 -153.623490331040 0.000000008577 -153.623490342636 -0.000000011596 -153.623490343078 -0.000000000442 -153.623490343103 -0.000000000026 -153.623490343105 -0.000000000001 -153.623490343 14 1.529002319009e+02 -4.959685391757e+02 1.212127757552e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1159087. IVT= 23492 IEndB= 23492 NGot= 2818572288 MDV= 2818273886 LenX= 2818273886 LenY= 2818272001 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= 741 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 2818572176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1136061. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.30D-15 4.17D-09 XBig12= 4.18D+01 5.24D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.30D-15 4.17D-09 XBig12= 1.77D+01 1.07D+00. 21 vectors produced by pass 2 Test12= 1.30D-15 4.17D-09 XBig12= 3.50D-02 4.58D-02. 21 vectors produced by pass 3 Test12= 1.30D-15 4.17D-09 XBig12= 8.01D-06 5.93D-04. 9 vectors produced by pass 4 Test12= 1.30D-15 4.17D-09 XBig12= 9.54D-10 9.65D-06. 1 vectors produced by pass 5 Test12= 1.30D-15 4.17D-09 XBig12= 6.89D-14 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 94 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 23.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 30.554 -2.573 23.977 0.000 0.000 17.266 55.280 -12.922 39.173 0.003 -0.002 24.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT30.100S 2017-08-27T10:13:33.000+02:00 -18.77106 -9.99619 -9.91026 -0.96160 -0.68807 -0.52591 -0.42521 -0.40133 -0.37989 -0.34908 -0.32321 -0.20929 -0.07888 0.09313 0.11044 0.12488 0.15341 0.17918 0.22672 0.24628 0.25418 0.30017 0.31833 0.35239 0.49405 0.61465 0.65061 0.69285 0.80431 0.85728 0.96424 1.02746 1.05738 1.15924 1.56942 22.37248 22.58227 41.47753 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 O C C H H H H -0.194157 -0.687597 -0.003247 0.235839 0.250700 0.235881 0.162581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 O C C -0.194157 0.034823 0.159334 0.00000 -1.14360218e+00 4.94204584e-01 1.35943964e-04 3.05537047e+01 -2.57252053e+00 2.39765608e+01 3.26081209e-05 4.13782801e-04 1.72661140e+01 -9.5791 -5.1091 -0.0006 0.0007 0.0008 33.1419 157.4897 482.1513 766.4605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 157.4806 482.1504 766.4603 885.8737 1095.9942 1113.0725 1362.7373 1387.1714 1438.0928 1449.7690 1654.2875 2863.1301 2974.6623 3055.1166 3123.9613 1.2375 2.5858 1.1259 2.1463 1.7527 2.2480 1.2340 1.2036 1.0714 1.0494 6.7616 1.0847 1.0375 1.0957 1.1001 0.0181 0.3542 0.3897 0.9924 1.2404 1.6410 1.3501 1.3646 1.3054 1.2995 10.9024 5.2391 5.4091 6.0255 6.3257 0.3665 10.2517 7.4921 8.1142 0.3506 29.0716 51.6667 4.3695 36.2780 22.4389 130.6422 139.8138 2.9745 12.2084 16.5123 8 6 6 1 1 1 1 0.00 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-0.0036 -0.0003 -32.2174 -25.8065 -11.3842 -0.0021 0.0025 -1.4457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(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) 0 1-A -153.6234903 6.804E-9 1.581E-4 0.0542431 0.0581698 C01 [X(C2H4O1)] -1.1588972 -0.4571882 -0.0004654 -0.8448817 -0.0839717 -0.0002455 -0.181775 -0.5016495 -0.0002329 -0.0000619 -0.0001157 -0.3092145 -0.5463759 0.1343131 -0.0001339 0.1424107 -0.0663613 -0.0000566 -0.000471 -0.0000237 0.0468262 1.178575 0.0278782 0.0003141 -0.0242176 0.8388697 0.0006502 0.000236 0.0006934 0.0702175 0.0735627 -0.0202148 0.0668294 0.0050685 0.0813575 0.0900493 0.1028681 0.0662765 -0.0169905 0.0800591 -0.0271863 -0.0000283 0.028967 -0.1031231 -0.0002712 0.0000562 -0.0002399 0.1249278 0.0737662 -0.0199862 -0.0667136 0.0054517 0.0817481 -0.0898052 -0.102616 -0.0660893 -0.0174602 -0.0147055 -0.0108323 -0.0000222 0.0240947 -0.3308415 -0.0003336 -0.0000115 -0.0005013 0.1016937 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