Gaussian 09 GINC-KIMIK2072 CBGUSER 000139366 EM64L-G09RevD.01 11-Jul-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 36.0321 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7420.inp" -scrdir="/scratch/" chk=000139366.chk nprocshared=4 mem=3GB #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 000139366 1 2 3 4 5 6 7 12 12 12 1 1 1 1 12.0000000 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 1 1 1 2 3 2 4 5 6 3 7 1.4623 1.0942 1.0942 1.0942 1.2004 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 4 4 5 1 1 1 1 1 1 4 5 6 5 6 6 110.8448 110.8424 110.8384 108.0664 108.0682 108.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 1 2 1 2 2 3 2 3 3 7 3 7 5 5 5 5 -1 -1 -2 -2 179.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0053 179.9933 179.9953 D1 D2 D3 D4 2 2 2 4 1 1 1 1 5 6 6 6 4 4 5 5 -121.6472 121.6458 -121.6408 116.7134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 30 100 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= 1520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 3.71D-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 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.03076 0.04729 0.05062 0.06039 0.08179 0.08702 0.16024 0.16083 0.31575 0.34334 0.34337 0.36783 0.37961 1.00529 RFO step: Lambda=-2.21793059D-06 EMin= 5.65536699D-03 1 2 3 0.00178800 0.00000529 0.00000000 0.00000532 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 2.78034 2.08807 2.08808 2.08809 2.33164 2.03059 1.93709 1.93718 1.93723 1.88344 1.88335 1.88331 3.14208 3.14712 3.14137 3.14148 -2.12609 2.12607 -2.12615 2.03096 -0.00006 0.00007 0.00007 0.00007 -0.00065 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00017 -0.00030 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00015 0.00025 0.00025 0.00025 -0.00063 0.00015 0.00005 0.00005 0.00000 -0.00009 -0.00001 -0.00001 -0.00028 -0.00555 -0.00004 0.00005 -0.00004 0.00005 -0.00006 -0.00012 -0.00015 0.00025 0.00025 0.00025 -0.00063 0.00015 0.00005 0.00005 0.00000 -0.00009 -0.00001 -0.00001 -0.00028 -0.00555 -0.00004 0.00005 -0.00004 0.00005 -0.00006 -0.00012 2.78019 2.08832 2.08833 2.08834 2.33100 2.03074 1.93714 1.93724 1.93723 1.88335 1.88334 1.88330 3.14179 3.14157 3.14133 3.14153 -2.12613 2.12612 -2.12622 2.03085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000654 0.000169 0.004421 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108965e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 1 2 3 2 4 5 6 3 7 1.4713 1.105 1.105 1.105 1.2338 1.0745 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 2 4 4 5 1 1 1 1 1 1 4 5 6 5 6 6 110.9871 110.9923 110.9952 107.9131 107.9081 107.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 1 2 1 2 3 2 3 7 3 5 5 5 -1 -1 -2 180.0276 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0 180.3165 179.9873 D1 D2 D3 2 2 2 1 1 1 5 6 6 4 4 5 -121.8162 121.8147 -121.8196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; 0.000000 1.462300 0.000000 2.662700 1.200400 0.000000 1.094162 2.115228 3.218863 0.000000 1.094193 2.115222 3.218576 1.771162 0.000000 1.094198 2.115176 3.218829 1.771185 1.771173 0.000000 3.727700 2.265400 1.065000 4.242223 4.241855 4.242209 0.000000 159.8489172 8.5616402 8.5616334 -0.47256 -0.40540 -0.38615 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0.00038 -0.00025 0.03888 -0.00160 0.00069 0.00054 -0.00003 0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.01477 -0.00379 0.16825 -0.02546 -0.38745 0.62430 -0.00032 0.00024 -0.00017 0.35425 0.61685 -0.00013 0.31525 -0.30202 -0.00039 -0.57402 -0.11564 -0.98865 -1.16951 -0.00051 -0.00024 -0.00032 -0.00024 0.00020 -0.00182 -0.03884 -0.00038 -0.00031 0.00002 -0.00003 0.00005 -0.00036 -0.00042 -0.00032 0.07963 -0.09188 0.06048 -0.09454 0.24542 -0.04639 -0.11223 0.00965 -0.05924 0.11079 -0.02531 0.02315 0.05430 -0.06719 -0.10122 -0.02627 -0.04648 0.03922 0.02573 -0.04274 -0.01150 -0.00319 -0.00338 0.07889 0.23909 0.23745 -0.17662 -0.05316 0.02510 -1.22175 -0.80322 0.14596 0.02788 0.00715 -0.00070 0.00360 0.00085 0.00187 -0.01226 -0.03807 0.04727 -0.02786 0.15475 -0.02924 -0.12721 0.01093 -0.19097 0.35758 -0.78528 0.19591 1.04417 -1.16766 -1.75950 0.52995 -0.11831 0.09889 0.30457 -0.58424 -0.15754 0.11035 0.11468 0.29133 0.87370 -0.94993 1.28953 -0.20967 -0.04478 2.18971 0.80880 0.14164 -0.13664 -0.10251 -0.05453 -0.00036 -0.00042 -0.00032 0.07963 -0.09187 0.06046 -0.09462 -0.08260 0.23568 0.04776 -0.10202 0.12558 -0.00409 -0.02521 0.02318 0.05428 -0.05414 0.10882 -0.02636 -0.01060 -0.05983 0.02589 0.03131 -0.03121 -0.00124 0.00432 0.07891 0.23902 0.23731 -0.17701 -0.05299 1.04559 0.63261 -0.80312 0.14581 0.02787 0.00715 -0.00070 0.00360 0.00085 0.00187 -0.01228 -0.03808 0.04728 -0.02789 -0.05208 0.14863 0.05413 -0.11563 0.40567 -0.01317 -0.78455 0.19589 1.04401 -0.94061 1.89063 0.53140 -0.02748 -0.15266 0.30371 0.42842 -0.42704 0.04427 -0.15339 0.29067 0.87415 -0.94943 1.29050 -0.21018 -1.87360 -1.13350 0.80890 0.14179 -0.13665 -0.10248 -0.05455 -0.00036 -0.00042 -0.00032 0.07963 -0.09187 0.06046 -0.09440 -0.16287 -0.18943 0.06447 0.09238 -0.06632 -0.10670 -0.02534 0.02315 0.05436 0.12123 -0.00751 -0.02619 0.05720 0.02080 0.02572 0.01137 0.04277 0.00451 -0.00115 0.07888 0.23908 0.23765 -0.17666 -0.05314 -1.07056 0.58921 -0.80314 0.14597 0.02787 0.00715 -0.00070 0.00360 0.00085 0.00187 -0.01226 -0.03807 0.04726 -0.02778 -0.10270 -0.11944 0.07308 0.10470 -0.21383 -0.34436 -0.78554 0.19592 1.04497 2.10679 -0.13076 0.53017 0.14455 0.05227 0.30463 0.15573 0.58451 -0.15432 0.03819 0.29143 0.87374 -0.95030 1.28958 -0.20970 1.91857 -1.05563 0.80858 0.14167 -0.13664 -0.10250 -0.05453 -0.00016 -0.00089 -0.00003 0.03960 0.08539 0.27148 0.13404 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00002 -0.05891 -0.15701 0.00638 -0.00003 0.00006 -0.22800 0.00020 0.00019 -0.12439 0.00003 -0.00002 0.00002 -0.00003 0.04390 0.29473 0.33689 0.19842 0.62093 0.00014 0.00002 0.40424 1.31847 0.04476 -0.01077 -0.02469 -0.00056 0.00455 0.00092 0.01510 0.00325 0.11570 0.10608 0.00001 0.00005 0.00002 -0.00002 0.00010 0.00003 -0.36019 -0.63606 0.33889 -0.00029 0.00038 -1.63042 0.00097 -0.00016 -1.78390 0.00021 -0.00027 -0.00014 0.00101 -2.97742 1.37542 -1.51810 -1.46294 -1.96090 -0.00048 -0.00010 -0.05067 -3.34432 -0.15903 0.10483 0.10285 1 C 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 C 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 1.17414 0.81443 0.72950 0.69694 0.86279 0.95133 0.95135 0.13927 0.21698 0.21699 1.17458 0.81409 0.76079 0.24304 0.95537 0.79572 0.79572 -0.09552 0.17599 0.17599 1.17449 0.81418 0.73357 0.53107 0.98419 0.80355 0.80355 0.15111 0.23692 0.23693 0.50851 0.24203 0.50849 0.24203 0.50849 0.24206 0.50433 0.22503 -0.9241 0.0005 -0.0002 0.9241 -13.2621 -19.2967 -19.2967 0.0006 -0.0004 0.0000 4.0231 -2.0116 -2.0115 0.0006 -0.0004 0.0000 13.7487 -0.1645 0.8369 -0.6602 0.0017 -0.0007 -0.6604 0.1633 -0.8360 -0.0002 -158.6313 -26.9020 -26.9020 0.0056 -0.0015 0.2945 -0.0005 -1.5037 0.0000 -35.6707 -35.6700 -8.9671 0.0005 1.5072 -0.2949 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; 0.000000 1.471291 0.000000 2.705140 1.233849 0.000000 1.104958 2.133110 3.267872 0.000000 1.104964 2.133179 3.268271 1.786880 0.000000 1.104969 2.133219 3.268071 1.786827 1.786805 0.000000 3.779668 2.308381 1.074540 4.300074 4.302756 4.300327 0.000000 157.0569557 8.3102461 8.3102224 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= 3.88D-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 -116.394418749209 -116.427746335578 -0.033327586368 -116.471087826002 -0.043341490424 -116.469702724142 0.001385101860 -116.472140414132 -0.002437689990 -116.472209233806 -0.000068819674 -116.472209729778 -0.000000495972 -116.472224781365 -0.000015051586 -116.472224784739 -0.000000003374 -116.472224783018 0.000000001721 -116.472224786191 -0.000000003173 -116.472224786257 -0.000000000066 -116.472224786258 -0.000000000001 -116.472224786 13 1.159456947716e+02 -3.874480467655e+02 9.630500596743e+01 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= 402653184 MDV= 402354922 LenX= 402354922 LenY= 402353037 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. -3.63572226e-01 1.91038979e-04 -8.63779627e-05 1 2 3 4 5 6 7 6 6 6 1 1 1 1 0.002229168 -0.000024480 -0.000009569 -0.061721647 0.000021317 -0.000008721 0.061618896 0.000004678 -0.000002195 -0.002933159 0.000399588 0.006253780 -0.002929653 0.005199643 -0.003464994 -0.002942121 -0.005598565 -0.002768052 0.006678515 -0.000002181 -0.000000249 0.061721647 0.019271473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -116.474624327293 -116.474624327324 -0.000000000032 -116.474624327318 0.000000000007 -116.474624327328 -0.000000000010 -116.474624327329 -0.000000000001 -116.474624327 5 1.157489492230e+02 -3.855515877698e+02 9.546973718284e+01 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= 402653184 MDV= 402354922 LenX= 402354922 LenY= 402353037 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. (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 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 -9.918857 -9.913078 -9.895828 -0.705652 -0.632988 -0.473572 -0.404957 -0.384687 -0.384673 -0.231574 -0.231573 0.015789 0.015795 0.093964 0.106182 0.153096 0.181902 0.181918 0.238312 0.242978 0.242978 0.246064 0.332410 0.332429 0.431472 0.431478 0.520005 0.647518 0.836808 0.896548 0.951092 1.038665 1.038701 1.202621 1.311483 22.331424 22.608627 22.753517 15.957174 15.955462 15.956125 1.575716 1.645334 1.280517 1.316251 0.956419 0.956417 1.137530 1.137529 1.285069 1.285128 1.253826 1.150058 0.789937 1.013050 1.013217 1.055610 1.250282 1.249885 1.645559 1.251417 1.251408 1.647773 1.647801 2.017850 1.838829 3.394857 3.357322 3.165715 2.520549 2.520625 2.448988 3.502954 57.373866 57.382292 57.438485 1.157489492230D+02 PT64S 2017-07-11T15:53:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 C C C H H H H -0.753714 0.204241 -0.469555 0.249468 0.249474 0.249452 0.270634 0.00000 -0.47357 -0.40496 -0.38469 -0.38467 -0.23157 -0.23157 0.01579 0.01579 0.09396 0.10618 0.15310 0.18190 0.18192 0.23831 0.24298 0.24298 0.24606 0.33241 0.33243 0.43147 0.43148 0.52001 0.64752 0.83681 0.89655 0.95109 1.03866 1.03870 1.20262 1.31148 22.33142 22.60863 22.75352 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|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 -9.91886 -9.91308 -9.89583 -0.70565 -0.63299 -0.47357 -0.40496 -0.38469 -0.38467 -0.23157 -0.23157 0.01579 0.01579 0.09396 0.10618 0.15310 0.18190 0.18192 0.23831 0.24298 0.24298 0.24606 0.33241 0.33243 0.43147 0.43148 0.52001 0.64752 0.83681 0.89655 0.95109 1.03866 1.03870 1.20262 1.31148 22.33142 22.60863 22.75352 0.60038 -0.00846 0.00049 -0.09421 0.07966 -0.02213 0.00748 0.00000 0.00000 0.00002 -0.00001 -0.00011 0.00018 -0.09109 0.02194 0.01184 0.00014 -0.00004 0.03808 -0.00139 0.00095 -0.02196 0.00001 -0.00001 -0.00004 0.00007 0.02428 0.00488 0.03552 0.15723 -0.00292 -0.00002 -0.00001 0.02476 0.00418 -0.71038 -1.59752 -0.21545 0.43392 -0.00595 0.00046 -0.11873 0.10054 -0.02828 0.00944 0.00000 -0.00001 0.00002 -0.00002 -0.00014 0.00023 -0.11820 0.02735 0.01830 0.00020 -0.00005 0.05545 -0.00208 0.00142 -0.03381 0.00002 -0.00002 -0.00004 0.00007 0.02830 -0.00113 0.06407 0.25074 -0.00434 -0.00002 -0.00001 0.05817 0.00151 0.77224 1.76293 0.23933 0.01991 -0.00145 -0.00102 0.32459 -0.28195 0.08526 -0.02210 0.00000 0.00002 -0.00008 0.00006 0.00043 -0.00071 0.26294 -0.02490 -0.10634 -0.00078 0.00016 -0.28566 0.01281 -0.00883 0.24927 0.00002 -0.00006 -0.00027 0.00058 0.04483 0.20633 -0.72301 -2.24666 -0.00086 0.00017 -0.00009 -1.14465 0.17920 -0.15985 -0.52227 -0.06785 -0.02437 0.00680 0.00538 0.29183 -0.23992 0.07153 -0.02386 -0.00004 0.00006 -0.00016 0.00013 0.00179 -0.00296 3.15247 -1.50238 0.00114 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-3.77682619e-01 -2.93873456e-03 2.04676063e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9600 -0.0075 0.0052 0.9600 -13.0813 -19.4806 -19.4803 -0.0144 0.0101 0.0000 4.2661 -2.1332 -2.1329 -0.0144 0.0101 0.0000 13.8772 -0.2346 0.9056 -0.8996 -0.0475 0.0321 -0.8992 0.1461 -0.8445 0.0009 -161.6926 -27.5195 -27.5185 -0.1139 0.0811 0.2590 0.0007 -1.5341 0.0001 -36.7827 -36.7855 -9.1736 -0.0030 1.5771 -0.3224 0 -116.4746243 3.92E-9 2.136E-4 3.1717501,-1.5859827,-1.5857674,-0.0106742,0.0075296,-0.0000349 C01 [X(C3H4)] -0.3776826 -0.0029387 0.0020468 @ 0.000146174 0.000061463 -0.000043029 0.000597813 -0.000021250 0.000007245 -0.000700356 -0.000171246 0.000115459 -0.000022578 0.000008682 0.000062930 -0.000050748 0.000053741 -0.000027551 -0.000016832 -0.000056538 -0.000029331 0.000046528 0.000125148 -0.000085722 36.0321 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000139366 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C3H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 36.0321 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32539.inp" -scrdir="/scratch/" chk=000139366-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139366 1 2 3 4 5 6 7 12 12 12 1 1 1 1 12.0000000 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| 0.000701 0.000214 0.004262 0.001770 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.120347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 57.8582685527 38 88 38 11 11 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 36.0321 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; 0.000000 1.471292 0.000000 2.705141 1.233849 0.000000 1.104958 2.133110 3.267872 0.000000 1.104964 2.133179 3.268271 1.786880 0.000000 1.104969 2.133219 3.268072 1.786827 1.786804 0.000000 3.779668 2.308381 1.074540 4.300075 4.302755 4.300328 0.000000 C3H4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:7CC2C2HHHH/rB:s1;s2;s1;s1;s1;s3;/rC:;;;;;;; 157.0570170 8.3102417 8.3102180 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= 3.88D-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 -116.403692602593 -116.433410471207 -0.029717868614 -116.471773095096 -0.038362623889 -116.470956705856 0.000816389240 -116.474546108193 -0.003589402337 -116.474606616873 -0.000060508680 -116.474607316617 -0.000000699744 -116.474624358625 -0.000017042008 -116.474624360839 -0.000000002213 -116.474624359662 0.000000001177 -116.474624363306 -0.000000003644 -116.474624363385 -0.000000000079 -116.474624363386 -0.000000000001 -116.474624363 13 1.157489493795e+02 -3.855515693342e+02 9.546972703849e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1159011. IVT= 23416 IEndB= 23416 NGot= 402653184 MDV= 402354858 LenX= 402354858 LenY= 402352973 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= 402653072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1136068. 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= 1.24D-15 4.17D-09 XBig12= 8.35D+01 4.44D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.24D-15 4.17D-09 XBig12= 4.88D+01 2.29D+00. 21 vectors produced by pass 2 Test12= 1.24D-15 4.17D-09 XBig12= 4.70D-01 1.93D-01. 20 vectors produced by pass 3 Test12= 1.24D-15 4.17D-09 XBig12= 7.58D-05 2.62D-03. 6 vectors produced by pass 4 Test12= 1.24D-15 4.17D-09 XBig12= 1.50D-08 3.94D-05. 1 vectors produced by pass 5 Test12= 1.24D-15 4.17D-09 XBig12= 8.94D-13 3.66D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 90 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 27.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.636 -0.011 18.570 -0.009 -0.001 18.571 94.735 -0.046 25.261 -0.035 -0.003 25.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT28.400S 2017-07-12T06:43:19.000+02:00 -9.91886 -9.91308 -9.89583 -0.70565 -0.63299 -0.47357 -0.40496 -0.38469 -0.38467 -0.23157 -0.23157 0.01579 0.01579 0.09396 0.10618 0.15310 0.18190 0.18192 0.23831 0.24297 0.24298 0.24606 0.33242 0.33242 0.43147 0.43148 0.52001 0.64752 0.83681 0.89655 0.95109 1.03867 1.03870 1.20262 1.31148 22.33142 22.60863 22.75352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C C C H H H H -0.743079 0.192387 -0.463119 0.247818 0.247842 0.247816 0.270333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C C C 0.000398 0.192387 -0.192785 0.00000 -3.77684347e-01 2.90549730e-03 1.80159442e-03 4.66361595e+01 -1.07256500e-02 1.85701890e+01 -9.08230474e-03 -1.32453375e-03 1.85708735e+01 -21.7634 -0.0007 -0.0002 0.0003 12.4149 15.5921 334.4482 334.7394 639.3906 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 334.4442 334.7351 639.3875 639.4053 935.6995 1035.4505 1035.5749 1404.2328 1464.6666 1464.8120 2148.0755 2981.4803 3072.8809 3073.0779 3427.9547 3.1961 3.1972 1.2299 1.2297 4.2898 1.3970 1.3970 1.2142 1.0409 1.0409 6.0264 1.0350 1.0985 1.0986 1.1587 0.2106 0.2111 0.2962 0.2962 2.2129 0.8825 0.8827 1.4106 1.3157 1.3159 16.3836 5.4206 6.1117 6.1125 8.0224 8.6024 8.6015 78.1939 78.0750 0.8383 4.3832 4.3850 5.9014 16.9272 16.9096 8.5109 21.9962 14.9334 14.9323 56.2376 6 6 6 1 1 1 1 0.00 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1489.96 2020.38 2107.33 2107.54 3090.60 4289.68 4421.18 4421.47 4932.06 0.054658 0.058657 0.059601 0.030386 -116.419967 -116.415968 -116.415023 -116.444238 36.808 12.487 61.488 0.000 0.000 0.000 0.889 2.981 36.989 0.889 2.981 20.921 35.030 6.526 3.578 1 0.716 1.607 1.239 2 0.716 1.606 1.237 0.105554e-13 -13.976527 -32.182144 0.145926e+12 11.164133 25.706365 0.127230e-24 -24.895409 -57.323798 1 0.557143e+00 -0.254033 -0.584933 2 0.556558e+00 -0.254490 -0.585984 0.175894e+01 0.245251 0.564711 1 0.124860e+01 0.096425 0.222026 2 0.124817e+01 0.096273 0.221678 0.100000e+01 0.000000 0.000000 0.995531e+07 6.998055 16.113617 0.833349e+04 3.920827 9.028038 000139366 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9600 0.0074 0.0046 0.9600 -13.3312 -19.4803 -19.4806 0.0173 0.0107 -0.0001 4.0995 -2.0496 -2.0499 0.0173 0.0107 -0.0001 8.7220 0.1577 0.8715 -3.4344 0.0460 0.0297 -3.4338 -0.1408 -0.8615 -0.0004 -155.8075 -27.5190 -27.5183 0.1307 0.0804 -0.2278 -0.0015 -1.4506 0.0002 -37.3471 -37.3486 -9.1738 0.0018 1.4653 0.2511 (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)|(A) 0 1-A -116.4746244 7.29E-9 2.137E-4 0.0546575 0.0586568 C01 [X(C3H4)] -0.3776828 -0.0029327 0.0020555 -0.0034209 -0.0001042 0.000048 -0.0002667 0.0795652 -0.0001989 0.0002672 -0.0001921 0.0793982 0.3046991 0.0009025 -0.0005835 0.0014289 -0.0854251 0.0001754 -0.0009867 0.0001696 -0.0852757 -0.526851 -0.0011532 0.0008099 -0.0024079 -0.3537634 -0.0001456 0.0016476 -0.0001462 -0.3538768 0.0117194 0.0037741 0.0598519 0.0061424 0.1395601 -0.0140024 0.0976708 -0.0140412 -0.0783961 0.0115379 0.0499636 -0.0333131 0.0817128 -0.0114988 0.101375 -0.0544608 0.1013785 0.0729749 0.0117709 -0.0538258 -0.0265117 -0.0879193 -0.0361889 -0.0872705 -0.0432474 -0.0872359 0.0973672 0.1905445 0.000443 -0.0003014 0.00131 0.267751 0.0000671 -0.0008909 0.0000672 0.2678084 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