Gaussian 09 GINC-KIMIK2200 CBGUSER 000011245 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.9381 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9ClClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-42288.inp" -scrdir="/scratch/" chk=000011245.chk nprocshared=24 mem=100GB #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 000011245 1 2 3 4 5 6 7 8 9 35 35 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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 1 2 3 3 3 3 4 4 5 5 4 6 7 8 5 9 1.7322 1.7261 1.496 1.0946 1.0945 1.0927 1.3409 1.0893 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 4 4 4 6 6 7 3 3 5 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 7 8 7 8 8 5 9 9 2 4 4 109.6118 109.6133 113.6312 108.1155 107.8512 107.8576 127.5169 114.0529 118.4301 116.8231 119.8113 123.3656 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 6 6 7 7 8 8 3 3 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 9 5 9 5 9 1 2 1 2 -120.7495 59.2967 120.7358 -59.2181 -0.0115 -179.9654 -179.9204 0.0385 0.0317 179.9906 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 40 100 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 9 9 9 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= 1081 NPrTT= 4966 LenC2= 1030 LenP2D= 3547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.01631 0.02871 0.02871 0.07130 0.07436 0.14160 0.16000 0.16000 0.16090 0.20000 0.22389 0.25107 0.28293 0.32634 0.33351 0.34293 0.34424 0.34795 0.35423 0.60006 RFO step: Lambda=-1.05100497D-05 EMin= 8.19100387D-03 1 2 3 0.00204252 0.00000416 0.00000000 0.00000337 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.42536 3.41637 2.85080 2.09272 2.09273 2.08308 2.55265 2.07604 1.92462 1.92460 1.95787 1.86911 1.89251 1.89253 2.20816 2.04588 2.02914 1.98821 2.13424 2.16073 -2.11105 1.03033 2.11157 -1.03024 0.00026 -3.14155 3.14144 -0.00034 0.00006 3.14146 -0.00020 0.00082 -0.00013 -0.00058 -0.00058 -0.00062 -0.00048 -0.00041 0.00003 0.00004 -0.00012 0.00005 0.00001 0.00001 -0.00009 0.00021 -0.00013 -0.00107 0.00043 0.00064 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00299 0.00373 -0.00034 0.00019 0.00019 0.00008 -0.00076 0.00020 -0.00003 -0.00001 -0.00092 -0.00018 0.00060 0.00059 -0.00096 0.00219 -0.00123 -0.00193 0.00103 0.00090 -0.00011 -0.00015 0.00014 0.00010 0.00001 -0.00002 -0.00001 -0.00008 0.00002 -0.00004 -0.00207 0.00067 0.00007 -0.00180 -0.00181 -0.00186 -0.00009 -0.00131 0.00045 0.00049 -0.00048 0.00075 -0.00059 -0.00060 0.00026 -0.00001 -0.00025 -0.00334 0.00132 0.00202 0.00067 0.00084 -0.00084 -0.00067 -0.00009 0.00008 0.00006 0.00041 -0.00011 0.00024 0.00092 0.00440 -0.00028 -0.00161 -0.00162 -0.00177 -0.00085 -0.00110 0.00043 0.00047 -0.00140 0.00057 0.00001 -0.00001 -0.00070 0.00218 -0.00149 -0.00528 0.00236 0.00292 0.00056 0.00069 -0.00070 -0.00057 -0.00008 0.00006 0.00005 0.00033 -0.00008 0.00020 3.42628 3.42076 2.85052 2.09111 2.09111 2.08131 2.55180 2.07493 1.92505 1.92507 1.95647 1.86968 1.89252 1.89252 2.20746 2.04807 2.02766 1.98293 2.13660 2.16365 -2.11049 1.03103 2.11087 -1.03080 0.00018 -3.14149 3.14149 -0.00001 -0.00003 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001066 0.000366 0.006046 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.273975e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 3 4 4 5 5 4 6 7 8 5 9 1.8126 1.8079 1.5086 1.1074 1.1074 1.1023 1.3508 1.0986 -DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 4 4 4 6 6 7 3 3 5 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 7 8 7 8 8 5 9 9 2 4 4 110.2727 110.2714 112.1774 107.0919 108.433 108.4339 126.5183 117.2205 116.2612 113.9159 122.2832 123.8009 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 6 6 7 7 8 8 3 3 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 9 5 9 5 9 1 2 1 -120.9543 59.0338 120.9838 -59.0281 0.0147 -179.9973 179.9913 -0.0197 0.0032 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 106.9381 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1.17036 1.28478 5.85116 5.86639 5.86741 5.87664 5.88865 5.90209 8.68586 8.88646 22.30398 22.58420 22.66931 217.57524 217.80628 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 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 -100.72555 -100.72018 -9.99955 -9.92510 -9.90299 -9.20622 -9.20089 -7.03189 -7.02671 -7.01787 -7.01756 -7.01241 -7.01227 -0.86042 -0.78087 -0.71858 -0.62106 -0.50448 -0.45193 -0.42624 -0.39233 -0.36151 -0.35657 -0.33609 -0.30036 -0.29110 -0.27675 -0.21649 -0.03446 -0.02008 0.03543 0.10840 0.12707 0.15630 0.16443 0.19299 0.23518 0.24331 0.25918 0.31414 0.32228 0.35161 0.36801 0.38439 0.43472 0.51798 0.59194 0.60472 0.65758 0.68896 0.69221 0.70253 0.74013 0.78891 0.88178 0.97568 1.04927 1.05571 1.09753 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22403 0.97434 1.01060 1.09194 0.91186 1.78790 1.79767 1.80284 0.22790 0.22727 0.22753 0.74168 0.86392 0.92249 0.60970 0.81593 0.96368 0.74383 1.22402 0.97457 1.00986 1.09420 0.91472 1.80349 1.78230 1.80260 0.22669 0.22839 0.22741 0.93903 0.66968 0.92082 0.93507 0.50773 0.95459 1.17417 0.81438 0.72889 0.68987 0.87432 0.94144 0.93208 0.13704 0.21017 0.20696 1.17439 0.81428 0.75499 0.38312 0.89287 0.93236 0.77770 -0.09815 0.10946 0.22385 1.17439 0.81412 0.75620 0.65808 0.87602 0.79384 0.91965 0.09132 0.01193 0.28539 0.51050 0.25130 0.51053 0.25125 0.51081 0.25033 0.51278 0.24323 1.9703 -0.7364 0.0009 2.1035 -42.2322 -42.6518 -44.5239 -0.7236 0.0007 0.0001 0.9038 0.4841 -1.3879 -0.7236 0.0007 0.0001 42.5853 -15.3722 -0.0081 13.8538 -6.8788 -0.0004 13.6237 -4.9867 -0.0014 0.0002 -568.5892 -330.9029 -53.8448 -10.3528 -0.0037 -14.3504 0.0114 0.0087 0.0036 -152.0512 -103.0705 -68.9910 -0.0042 0.0035 -6.1758 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9ClClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.034949 0.000000 4.228583 3.267146 0.000000 2.779529 2.794663 1.508577 0.000000 1.812623 1.807865 2.554560 1.350805 0.000000 4.825533 4.023445 1.107420 2.158679 3.269076 0.000000 4.825693 4.023531 1.107426 2.158666 3.269217 1.781475 0.000000 4.536711 2.759628 1.102320 2.178612 2.729283 1.792614 1.792630 0.000000 2.857901 3.777318 2.235815 1.098591 2.084417 2.593115 2.593064 3.143570 0.000000 3.7163839 2.2630565 1.4191843 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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= 1081 NPrTT= 4966 LenC2= 1029 LenP2D= 3520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 72 72 72 72 72 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1036.29366183049 -1036.29449400956 -0.000832179070 -1036.45199250987 -0.157498500310 -1036.45100276952 0.000989740355 -1036.46728289057 -0.016280121054 -1036.46740049166 -0.000117601087 -1036.46742225152 -0.000021759862 -1036.46751615285 -0.000093901335 -1036.46751621749 -0.000000064639 -1036.46751621836 -0.000000000866 -1036.46751627240 -0.000000054037 -1036.46751627607 -0.000000003675 -1036.46751627626 -0.000000000192 -1036.46751627628 -0.000000000013 -1036.46751627628 0.000000000000 -1036.46751628 15 1.033669827384e+03 -2.980711809509e+03 6.487113495927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4783248. IVT= 37216 IEndB= 37216 NGot= 13421772800 MDV= 13417883885 LenX= 13417883885 LenY= 13417877968 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75193077e-01 -2.89718640e-01 3.56095724e-04 1 2 3 4 5 6 7 8 9 17 17 6 6 6 1 1 1 1 -0.036424407 -0.015112787 -0.000011335 -0.003761043 0.037736898 0.000003767 -0.001177711 0.003855366 -0.000089392 0.012222867 -0.003303308 0.000041841 0.024160462 -0.018257837 0.000010960 0.005463383 -0.002888022 -0.005175440 0.005470231 -0.002914334 0.005221598 -0.001297522 0.006173818 0.000005797 -0.004656261 -0.005289792 -0.000007796 0.037736898 0.012630239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.47391131020 -1036.47406639205 -0.000155081849 -1036.47408303701 -0.000016644954 -1036.47425495179 -0.000171914780 -1036.47426283586 -0.000007884070 -1036.47426307992 -0.000000244065 -1036.47429819181 -0.000035111889 -1036.47429828235 -0.000000090543 -1036.47429827571 0.000000006638 -1036.47429829151 -0.000000015793 -1036.47429829181 -0.000000000307 -1036.47429829185 -0.000000000036 -1036.47429829186 -0.000000000008 -1036.47429829185 0.000000000004 -1036.47429829 14 1.033288167824e+03 -2.966006726319e+03 6.416236916635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4783248. IVT= 37216 IEndB= 37216 NGot= 13421772800 MDV= 13417883885 LenX= 13417883885 LenY= 13417877968 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= 2775 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 63 64 65 66 67 68 69 70 71 72 73 74 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 -100.723822 -100.721208 -10.011311 -9.937120 -9.912250 -9.202701 -9.200016 -7.028814 -7.026326 -7.014463 -7.014316 -7.011650 -7.011634 -0.834365 -0.765761 -0.720382 -0.625036 -0.502444 -0.446884 -0.417998 -0.388861 -0.362468 -0.345016 -0.340443 -0.298901 -0.286874 -0.274874 -0.224695 -0.056164 -0.042621 0.001763 0.100773 0.119559 0.149959 0.156660 0.189942 0.232903 0.242666 0.254699 0.311964 0.321664 0.343979 0.361083 0.381950 0.441259 0.504306 0.585678 0.601086 0.656268 0.689934 0.690246 0.711603 0.737395 0.782105 0.871879 0.968156 1.039949 1.040702 1.063251 1.163552 1.266465 5.852545 5.865295 5.866176 5.870446 5.898875 5.900417 8.659873 8.829117 22.289976 22.573541 22.651318 217.541437 217.734041 137.016876 137.016938 15.958766 15.957179 15.956977 21.398206 21.398220 20.478722 20.478563 20.498101 20.497840 20.498316 20.497934 2.414323 3.154260 1.817553 1.771233 1.906022 1.603741 1.716878 0.990669 1.581936 1.625896 1.302776 2.326074 2.437234 2.548043 1.794810 3.027720 1.656218 2.461886 1.096084 1.148561 0.962367 0.915536 1.227855 1.148827 1.310193 1.360131 1.378161 1.536906 1.575177 2.167423 1.619583 2.163214 3.243034 3.131288 2.862791 3.324355 3.065410 3.179805 2.936637 3.056021 2.833733 3.103099 3.333940 3.001581 2.520718 3.420592 3.163419 2.666222 16.514395 16.517430 16.529162 16.564168 16.520585 16.581563 34.787226 34.874198 57.395613 57.400827 57.391820 561.756892 561.968975 1.033288167824D+03 PT218.400S 2017-04-17T01:26:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H 0.054883 0.040997 -0.709320 0.035126 -0.380949 0.238199 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0.00288 0.00003 0.06597 0.21854 0.08531 0.00001 0.12161 -0.04035 -0.09130 -0.11948 0.00003 -0.13359 -0.00092 -0.05815 0.01942 0.11598 -0.36652 0.49052 -0.32957 -0.00206 0.25754 0.37310 -1.29727 -0.00001 0.00004 0.00858 -0.02602 -0.00404 0.00262 0.04976 -0.02182 0.03160 0.01279 -0.00552 0.00917 -0.00417 -0.00014 0.00020 0.00078 0.00086 0.00208 -0.00403 0.00564 -0.00090 0.00001 0.00000 0.00085 0.00000 0.00034 -0.00297 0.00297 0.00088 -0.01019 -0.07589 -0.06642 0.01287 0.00000 0.07150 0.00004 0.17015 0.02337 0.00004 0.03102 -0.00002 -0.03703 0.00007 0.38220 0.31643 -0.47788 0.10279 0.00034 1.24465 -2.07769 0.00045 -0.44680 0.00028 0.10383 2.23931 0.40736 -0.00010 2.55099 0.18312 0.01221 -0.36736 0.00044 -0.59776 -0.00376 -1.00277 1.58204 -0.17424 0.74789 -1.66853 0.12087 0.00003 -1.67970 -0.46045 3.86082 0.00012 -0.00006 -0.00662 0.08862 -0.12929 0.03721 -0.16630 0.45805 -0.07871 -0.07960 0.02310 -0.03279 0.09770 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74385 1.22400 0.97466 1.01079 1.09410 0.91602 1.78587 1.79826 1.80294 0.22846 0.22754 0.22772 0.71042 0.86749 0.92144 0.62176 0.85089 0.97526 0.74385 1.22399 0.97483 1.01019 1.09482 0.92233 1.80328 1.78113 1.80271 0.22700 0.22894 0.22765 0.93286 0.64859 0.91935 0.94986 0.54195 0.96899 1.17421 0.81440 0.72761 0.70262 0.86385 0.93586 0.92737 0.13835 0.20684 0.20938 1.17443 0.81429 0.75787 0.40007 0.88717 0.92887 0.77064 -0.10679 0.10028 0.22505 1.17461 0.81409 0.75267 0.70052 0.83890 0.74574 0.90110 0.07811 0.02920 0.28462 0.50522 0.25778 0.50522 0.25779 0.50630 0.25347 0.50691 0.25158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H 0.018529 -0.002337 -0.700485 0.048116 -0.319542 0.236995 0.236986 0.240226 0.241511 0.00000 8.85335113e-01 -3.64030498e-01 5.40948013e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2503 -0.9253 0.0001 2.4331 -42.0681 -42.7405 -44.8383 -0.7129 0.0002 0.0003 1.1476 0.4751 -1.6227 -0.7129 0.0002 0.0003 46.7098 -17.0267 -0.0049 14.9913 -7.6179 -0.0018 14.8604 -5.5037 -0.0007 -0.0006 -596.1324 -346.0135 -54.5145 -11.3021 -0.0569 -15.8877 -0.0496 -0.0616 -0.0607 -160.8759 -108.8348 -72.1027 -0.0184 -0.0186 -6.5463 0 -1036.4742983 3.734E-9 4.698E-4 0.8531755,0.3532291,-1.2064046,-0.5300409,0.0001598,0.0002587 C01 [X(C3H4Cl2)] 0.8853351 -0.3640305 0.0000541 @ -0.000017281 0.000478224 0.000000444 -0.000544019 0.000792317 -0.000005252 0.000549628 0.000127897 0.000011246 -0.000175451 -0.000212404 -0.000016272 0.001002229 -0.001463023 0.000012795 -0.000315100 0.000234044 0.000433698 -0.000314080 0.000238145 -0.000437087 -0.000054862 -0.000616598 0.000000647 -0.000131066 0.000421399 -0.000000220 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9ClClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000011245 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.9381 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9ClClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4112.inp" -scrdir="/scratch/" chk=000011245-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 000011245 1 2 3 4 5 6 7 8 9 35 35 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 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| 0.001466 0.000465 0.007125 0.002398 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.805080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 254.6205499765 74 160 74 28 28 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9ClClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 0.000000 3.034950 0.000000 4.228583 3.267146 0.000000 2.779529 2.794663 1.508578 0.000000 1.812622 1.807865 2.554560 1.350804 0.000000 4.825534 4.023445 1.107420 2.158680 3.269076 0.000000 4.825693 4.023531 1.107425 2.158666 3.269218 1.781474 0.000000 4.536712 2.759628 1.102320 2.178613 2.729283 1.792615 1.792630 0.000000 2.857902 3.777318 2.235814 1.098591 2.084417 2.593115 2.593064 3.143570 0.000000 C3H4Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(4,5)/CRV:2.3,3.3/rA:9ClClCC3C3HHHH/rB:;;s3;s1s2s4;s3;s3;s3;s4;/rC:;;;;;;;;; 3.7163836 2.2630560 1.4191840 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= 1081 NPrTT= 4966 LenC2= 1029 LenP2D= 3520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1036.31577189579 -1036.29802523899 0.017746656802 -1036.45833941282 -0.160314173837 -1036.45372306117 0.004616351652 -1036.47214056701 -0.018417505841 -1036.47414504059 -0.002004473580 -1036.47420592931 -0.000060888720 -1036.47420625223 -0.000000322918 -1036.47420644577 -0.000000193544 -1036.47432149941 -0.000115053639 -1036.47432162923 -0.000000129819 -1036.47432162164 0.000000007587 -1036.47432163105 -0.000000009407 -1036.47432163261 -0.000000001557 -1036.47432163270 -0.000000000093 -1036.47432163270 0.000000000001 -1036.47432163271 -0.000000000007 -1036.47432163 17 1.033288242582e+03 -2.966006995584e+03 6.416238813929e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782480. IVT= 36448 IEndB= 36448 NGot= 2818572288 MDV= 2814684141 LenX= 2814684141 LenY= 2814678224 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 2818572120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747259. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.29D-15 3.33D-09 XBig12= 1.03D+02 7.10D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.29D-15 3.33D-09 XBig12= 2.35D+01 1.25D+00. 27 vectors produced by pass 2 Test12= 4.29D-15 3.33D-09 XBig12= 1.66D-01 1.03D-01. 27 vectors produced by pass 3 Test12= 4.29D-15 3.33D-09 XBig12= 3.30D-04 4.40D-03. 19 vectors produced by pass 4 Test12= 4.29D-15 3.33D-09 XBig12= 9.08D-08 5.68D-05. 4 vectors produced by pass 5 Test12= 4.29D-15 3.33D-09 XBig12= 8.00D-12 3.84D-07. 1 vectors produced by pass 6 Test12= 4.29D-15 3.33D-09 XBig12= 9.02D-16 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 132 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.274 2.778 57.416 0.001 0.001 24.733 115.297 9.184 107.494 0.005 0.005 34.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73.800S 2017-04-17T03:14:28.000+02:00 -100.72382 -100.72119 -10.01131 -9.93712 -9.91225 -9.20270 -9.20000 -7.02882 -7.02631 -7.01446 -7.01432 -7.01163 -7.01161 -0.83436 -0.76576 -0.72038 -0.62503 -0.50244 -0.44688 -0.41800 -0.38886 -0.36247 -0.34501 -0.34044 -0.29890 -0.28687 -0.27487 -0.22469 -0.05616 -0.04262 0.00176 0.10077 0.11956 0.14995 0.15663 0.18994 0.23290 0.24261 0.25470 0.31199 0.32166 0.34394 0.36109 0.38194 0.44126 0.50431 0.58566 0.60104 0.65626 0.68996 0.69023 0.71156 0.73740 0.78212 0.87188 0.96814 1.03995 1.04069 1.06327 1.16357 1.26645 5.85253 5.86527 5.86615 5.87043 5.89884 5.90038 8.65987 8.82911 22.28997 22.57354 22.65132 217.54145 217.73404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H 0.018538 -0.002288 -0.700540 0.048142 -0.319592 0.237005 0.236996 0.240223 0.241517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl Cl C C C 0.018538 -0.002288 0.013683 0.289659 -0.319592 0.00000 -7.88075773e-01 -5.43341519e-01 1.89268429e-06 6.72738335e+01 2.77806556e+00 5.74164788e+01 1.00150695e-03 1.46407936e-03 2.47331111e+01 -0.0009 0.0011 0.0028 4.7768 9.5933 14.3236 147.0082 207.8034 210.4676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 146.9174 207.8032 210.4582 270.1627 416.3637 434.6299 544.7136 803.6259 814.1976 971.1271 1038.8483 1109.7515 1269.9839 1396.9842 1463.2323 1468.3751 1659.4765 2972.8104 3047.3748 3099.9083 3127.0804 1.0329 4.2913 3.0648 15.7757 6.0459 5.3530 5.5629 4.8050 1.1472 1.9856 1.4616 2.4924 1.2205 1.2224 1.0634 1.0461 7.4049 1.0375 1.0975 1.0968 1.0910 0.0131 0.1092 0.0800 0.6784 0.6175 0.5958 0.9725 1.8283 0.4481 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