Gaussian 09 GINC-KIMIK2031 CBGUSER 000006592 EM64L-G09RevD.01 14-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 132.9242064 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4)(5,6)/CRV:1.3,2.3/rA:6ClClFFC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21516.inp" -scrdir="/scratch/" chk=000006592.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 000006592 1 2 3 4 5 6 35 35 19 19 12 12 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 3 3 1 1 0 0 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 1 2 3 4 5 5 5 6 6 6 1.726 1.7258 1.3509 1.3507 1.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 2 3 3 4 5 5 5 6 6 6 2 6 6 4 5 5 117.7611 121.1129 121.1261 119.0582 120.4649 120.4769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 2 2 5 5 5 5 6 6 6 6 3 4 3 4 179.9805 0.0252 -0.0428 -179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 990 NPrTT= 4780 LenC2= 906 LenP2D= 3143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.64D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02933 0.02933 0.02933 0.21541 0.25000 0.25000 0.25368 0.30075 0.32942 0.51730 0.54848 0.64052 RFO step: Lambda=-5.71375364D-06 EMin= 2.93270553D-02 1 2 0.00111061 0.00000092 0.00000083 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.37697 3.37686 2.59737 2.59729 2.55364 2.05565 2.11372 2.11381 1.94408 2.16950 2.16960 3.14154 -0.00006 0.00007 -3.14153 0.00008 0.00009 0.00085 0.00086 -0.00142 -0.00053 0.00027 0.00026 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00151 0.00151 0.00071 0.00072 -0.00128 0.00020 -0.00010 -0.00010 -0.00178 0.00089 0.00089 0.00000 0.00000 0.00001 0.00001 -0.00068 -0.00064 0.00115 0.00118 -0.00128 -0.00247 0.00125 0.00122 0.00115 -0.00056 -0.00059 0.00012 0.00007 -0.00008 -0.00013 0.00083 0.00087 0.00186 0.00190 -0.00256 -0.00227 0.00115 0.00111 -0.00063 0.00033 0.00029 0.00011 0.00007 -0.00007 -0.00012 3.37780 3.37773 2.59924 2.59919 2.55108 2.05339 2.11487 2.11493 1.94346 2.16984 2.16989 -3.14153 0.00001 0.00000 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001419 0.000511 0.001942 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.392982e-06 Optimization completed. -- Stationary point found. 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AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4)(5,6)/CRV:1.3,2.3/rA:6ClClFFC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 0.000000 3.059959 0.000000 4.049960 3.074721 0.000000 3.074716 4.049946 2.270694 0.000000 1.787017 1.786956 2.410142 2.410163 0.000000 2.741300 2.741319 1.374470 1.374427 1.351329 0.000000 2.3761170 2.0602098 1.1034578 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= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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= 990 NPrTT= 4780 LenC2= 902 LenP2D= 3119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.86D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1195.47052234935 -1195.47745843411 -0.006936084767 -1195.49070518269 -0.013246748573 -1195.47723934223 0.013465840460 -1195.50670714948 -0.029467807249 -1195.50848016500 -0.001773015519 -1195.50856530865 -0.000085143654 -1195.50857299831 -0.000007689661 -1195.50871436126 -0.000141362952 -1195.50871449721 -0.000000135948 -1195.50871446552 0.000000031687 -1195.50871451155 -0.000000046029 -1195.50871451638 -0.000000004832 -1195.50871451650 -0.000000000117 -1195.50871451652 -0.000000000023 -1195.50871452 15 1.192243051275e+03 -3.540017696892e+03 8.016727517063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217209. IVT= 36802 IEndB= 36802 NGot= 939524096 MDV= 935205094 LenX= 935205094 LenY= 935198877 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17707042e-01 -1.10836527e-05 1.51375007e-04 1 2 3 4 5 6 17 17 9 9 6 6 0.016953952 0.027488963 -0.000002127 0.016985225 -0.027554487 -0.000004049 -0.024405160 -0.008180331 0.000012968 -0.024462952 0.008284362 0.000007167 -0.006312013 0.000071329 0.000027945 0.021240948 -0.000109836 -0.000041905 0.027554487 0.014741218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1195.51603262254 -1195.51623252451 -0.000199901974 -1195.51619903989 0.000033484621 -1195.51626043498 -0.000061395090 -1195.51626355371 -0.000003118731 -1195.51636297517 -0.000099421460 -1195.51636300663 -0.000000031452 -1195.51636303684 -0.000000030210 -1195.51636313048 -0.000000093642 -1195.51636313356 -0.000000003081 -1195.51636313405 -0.000000000490 -1195.51636313409 -0.000000000045 -1195.51636313410 -0.000000000002 -1195.51636313 13 1.191854551562e+03 -3.519918565967e+03 7.918639530797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217209. IVT= 36802 IEndB= 36802 NGot= 939524096 MDV= 935205094 LenX= 935205094 LenY= 935198877 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= 2926 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 75 76 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 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 -100.754296 -100.754287 -24.340521 -24.340506 -10.107818 -10.045129 -9.232788 -9.232736 -7.059717 -7.059706 -7.044122 -7.044111 -7.043961 -7.043950 -1.202983 -1.151520 -0.870976 -0.799823 -0.722227 -0.584604 -0.539037 -0.498760 -0.480094 -0.440512 -0.407468 -0.400466 -0.386976 -0.373922 -0.326841 -0.313382 -0.303353 -0.245840 -0.080339 -0.065463 -0.061951 0.011106 0.162863 0.179241 0.240244 0.290848 0.303056 0.335126 0.370258 0.372405 0.433677 0.562647 0.610420 0.617847 0.641391 0.667722 0.696012 0.714827 0.768040 0.786576 0.890666 0.918672 0.933159 0.973853 1.003730 1.049808 1.755824 1.872193 5.818705 5.825821 5.839538 5.840279 5.861704 5.870654 8.576515 8.774749 22.166754 22.518229 52.869220 52.921877 217.453250 217.673656 137.016964 137.016975 37.167357 37.167500 15.961140 15.958342 21.398697 21.398621 20.478213 20.478249 20.498756 20.498767 20.499308 20.499336 3.490688 3.885256 2.454133 3.151221 2.557432 2.889263 2.846330 2.315574 2.233576 2.460102 3.104961 3.295023 3.374379 2.004705 2.377386 2.461215 2.608383 2.379425 3.189279 2.297633 2.934282 3.556866 2.975059 1.221400 1.248964 2.207158 1.637246 1.480739 2.580752 1.787764 3.553955 3.234097 3.116384 3.332746 3.009661 3.172683 3.183965 2.888273 3.420667 3.073518 3.381927 3.351145 3.481235 3.416688 3.395420 3.778516 6.188928 6.460141 16.511457 16.556728 16.513153 16.531440 16.509118 16.590911 34.768204 34.854660 57.389763 57.400453 135.447446 135.433008 561.695424 561.936861 1.191854551562D+03 PT73.600S 2017-04-14T11:54:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 Cl Cl F F C C 0.108462 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 0.74387 1.22397 0.97493 1.01051 1.10185 0.91333 1.79707 1.78604 1.80345 0.22724 0.22833 0.22743 0.85699 0.71409 0.93073 0.81220 0.60056 0.96170 0.74387 1.22397 0.97493 1.01051 1.10185 0.91333 1.79707 1.78604 1.80345 0.22724 0.22833 0.22743 0.85702 0.71408 0.93073 0.81222 0.60051 0.96169 1.13103 0.86126 1.03441 0.90620 1.30842 1.19588 1.40504 0.42958 0.37589 0.49359 1.13103 0.86126 1.03441 0.90620 1.30845 1.19586 1.40504 0.42958 0.37585 0.49358 1.17433 0.81444 0.73562 0.66625 0.85682 0.75894 0.95245 0.12008 0.04468 0.29672 1.17445 0.81439 0.78596 0.08942 0.83991 0.64620 0.94821 -0.01487 0.02612 0.15874 Mulliken charges: 1 1 2 3 4 5 6 Cl Cl F F C C 0.085685 0.085728 -0.141293 -0.141259 -0.420336 0.531475 0.00000 2.15020235e-01 -4.03368346e-05 -1.41373764e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5465 -0.0001 0.0000 0.5465 -47.7381 -46.5714 -45.7836 -0.0006 -0.0002 0.0000 -1.0404 0.1263 0.9141 -0.0006 -0.0002 0.0000 -65.9349 0.0021 0.0021 -16.5027 0.0014 0.0007 -24.6850 0.0012 0.0005 -0.0001 -563.0013 -440.9891 -44.2466 0.0017 -0.0008 0.0004 0.0020 -0.0001 0.0022 -160.4777 -101.3844 -85.1592 0.0007 -0.0009 0.0004 0 -1195.5163631 2.851E-9 7.759E-4 -0.7735039,0.0939215,0.6795825,-0.0004437,-0.0001296,0.0000141 C01 [X(C2Cl2F2)] 0.2150202 -0.0000403 -0.0000141 @ 0.000243529 -0.000058894 0.000001762 0.000248533 0.000045445 0.000001922 -0.000469333 -0.000703547 0.000000335 -0.000476585 0.000721050 0.000000520 -0.001911171 0.000020835 -0.000005751 0.002365028 -0.000024889 0.000001212 132.9242064 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4)(5,6)/CRV:1.3,2.3/rA:6ClClFFC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000006592 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(C2Cl2F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.9242064 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4)(5,6)/CRV:1.3,2.3/rA:6ClClFFC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13635.inp" -scrdir="/scratch/" chk=000006592-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 000006592 1 2 3 4 5 6 35 35 19 19 12 12 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 3 3 1 1 0 0 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| 0.002365 0.000776 0.002523 0.001451 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.228431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 340.6836888249 76 168 76 32 32 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 132.9242064 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4)(5,6)/CRV:1.3,2.3/rA:6ClClFFC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 0.000000 3.059959 0.000000 4.049960 3.074720 0.000000 3.074716 4.049946 2.270694 0.000000 1.787017 1.786957 2.410142 2.410163 0.000000 2.741300 2.741319 1.374469 1.374427 1.351329 0.000000 C2Cl2F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 132.9242064 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4)(5,6)/CRV:1.3,2.3/rA:6ClClFFC3C3/rB:;;;s1s2;s3s4s5;/rC:;;;;;; 2.3761167 2.0602098 1.1034578 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= 990 NPrTT= 4780 LenC2= 902 LenP2D= 3119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.86D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1195.47378536059 -1195.47680930609 -0.003023945501 -1195.49579557852 -0.018986272428 -1195.50721436315 -0.011418784627 -1195.51494750876 -0.007733145616 -1195.51620551604 -0.001258007275 -1195.51626164428 -0.000056128247 -1195.51626365262 -0.000002008333 -1195.51636299749 -0.000099344874 -1195.51636311893 -0.000000121440 -1195.51636310356 0.000000015373 -1195.51636312681 -0.000000023251 -1195.51636313478 -0.000000007972 -1195.51636313484 -0.000000000055 -1195.51636313485 -0.000000000015 -1195.51636313485 0.000000000004 -1195.51636313 16 1.191854551752e+03 -3.519918547191e+03 7.918639434791e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217481. IVT= 37074 IEndB= 37074 NGot= 2818572288 MDV= 2814253014 LenX= 2814253014 LenY= 2814246797 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= 2926 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 2818572148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5180909. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 6.70D-15 4.76D-09 XBig12= 1.05D+02 9.05D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.70D-15 4.76D-09 XBig12= 3.72D+01 2.06D+00. 18 vectors produced by pass 2 Test12= 6.70D-15 4.76D-09 XBig12= 2.80D-01 2.41D-01. 18 vectors produced by pass 3 Test12= 6.70D-15 4.76D-09 XBig12= 1.41D-03 1.39D-02. 18 vectors produced by pass 4 Test12= 6.70D-15 4.76D-09 XBig12= 7.81D-07 2.34D-04. 9 vectors produced by pass 5 Test12= 6.70D-15 4.76D-09 XBig12= 2.34D-10 4.63D-06. 2 vectors produced by pass 6 Test12= 6.70D-15 4.76D-09 XBig12= 1.49D-13 9.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 101 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 49.343 0.000 52.601 0.000 0.000 15.352 101.104 -0.001 98.333 -0.002 0.001 19.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT48.800S 2017-04-14T11:55:19.000+02:00 -100.75430 -100.75429 -24.34052 -24.34051 -10.10782 -10.04513 -9.23279 -9.23274 -7.05972 -7.05971 -7.04412 -7.04411 -7.04396 -7.04395 -1.20298 -1.15152 -0.87098 -0.79982 -0.72223 -0.58460 -0.53904 -0.49876 -0.48009 -0.44051 -0.40747 -0.40047 -0.38698 -0.37392 -0.32684 -0.31338 -0.30335 -0.24584 -0.08034 -0.06546 -0.06195 0.01111 0.16286 0.17924 0.24024 0.29085 0.30306 0.33513 0.37026 0.37240 0.43368 0.56265 0.61042 0.61785 0.64139 0.66772 0.69601 0.71483 0.76804 0.78658 0.89067 0.91867 0.93316 0.97385 1.00373 1.04981 1.75582 1.87219 5.81871 5.82582 5.83954 5.84028 5.86170 5.87065 8.57652 8.77475 22.16675 22.51823 52.86922 52.92188 217.45325 217.67366 1-A. Mulliken charges: 1 1 2 3 4 5 6 Cl Cl F F C C 0.085685 0.085728 -0.141293 -0.141259 -0.420336 0.531475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl F F C C 0.085685 0.085728 -0.141293 -0.141259 -0.420336 0.531475 0.00000 -2.15018870e-01 3.02409727e-05 -1.40935953e-05 4.93434255e+01 7.63324710e-05 5.26012809e+01 -3.70669332e-04 3.91924977e-04 1.53520995e+01 -12.5081 -10.9152 -7.2252 0.0012 0.0038 0.0039 135.3764 168.0447 240.4956 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 135.3588 168.0428 240.4956 300.5734 386.1699 418.8473 508.9835 554.3173 878.3624 941.3301 1185.1367 1713.5220 21.2313 23.1791 25.8943 13.1488 25.4955 20.5837 12.3192 18.4532 13.0789 14.4756 13.2601 12.1151 0.2292 0.3856 0.8824 0.6999 2.2401 2.1276 1.8804 3.3407 5.9452 7.5574 10.9732 20.9584 0.0000 3.4666 0.1209 0.1156 0.7388 1.7302 8.9094 4.8883 142.4510 148.5581 126.3903 82.5501 17 17 9 9 6 6 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 0.66 0.00 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.06 0.00 -0.39 0.06 0.00 0.48 -0.24 0.00 -0.48 -0.24 0.00 0.00 0.31 0.00 0.00 0.12 0.00 -0.32 0.38 0.00 -0.32 -0.38 0.00 0.41 -0.05 0.00 0.41 0.05 0.00 0.26 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.83 0.00 0.00 -0.46 0.20 0.41 0.00 0.20 -0.41 0.00 -0.43 0.30 0.00 -0.43 -0.30 0.00 0.16 0.00 0.00 0.05 0.00 0.00 0.22 0.22 0.00 -0.22 0.22 0.00 -0.47 -0.27 0.00 0.47 -0.27 0.00 0.00 0.03 0.00 0.00 -0.46 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.53 0.00 0.00 -0.82 -0.14 -0.18 0.00 -0.14 0.18 0.00 0.01 0.54 0.00 0.01 -0.54 0.00 0.33 0.00 0.00 0.45 0.00 0.00 0.06 0.13 0.00 -0.06 0.13 0.00 0.10 0.05 0.00 -0.10 0.05 0.00 0.00 -0.97 0.00 0.00 0.06 0.00 0.05 0.05 0.00 0.05 -0.05 0.00 0.26 0.30 0.00 0.26 -0.30 0.00 -0.69 0.00 0.00 -0.45 0.00 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 0.16 0.25 0.00 -0.16 0.25 0.00 0.00 0.05 0.00 0.00 -0.90 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.06 0.06 0.00 0.06 -0.06 0.00 0.64 0.00 0.00 -0.76 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 17 17 9 9 6 6 34.96885 34.96885 18.99840 18.99840 12.00000 12.00000 131.93451 759.53392 875.99875 1635.53267 1.0 0.0 1.0E-5 0.0 1.0 -1.0E-5 -1.0E-5 1.0E-5 1.0 asymmetric 1 0.11404 0.09887 0.05296 2.37612 2.06021 1.10346 44448.1 194.75 241.78 346.02 432.46 555.61 602.63 732.31 797.54 1263.77 1354.36 1705.15 2465.37 0.016929 0.023107 0.024051 -0.014417 -1195.499434 -1195.493257 -1195.492312 -1195.530780 14.500 19.728 80.962 0.000 0.000 0.000 0.889 2.981 40.544 0.889 2.981 28.478 12.722 13.766 11.940 1 0.613 1.918 2.868 2 0.625 1.882 2.457 3 0.658 1.778 1.799 4 0.693 1.673 1.414 5 0.755 1.500 1.015 6 0.782 1.429 0.896 7 0.864 1.230 0.636 8 0.910 1.130 0.535 0.427827e+07 6.631268 15.269060 0.261955e+15 14.418227 33.199194 0.192342e-06 -6.715926 -15.463991 1 0.150405e+01 0.177262 0.408160 2 0.120002e+01 0.079187 0.182335 3 0.815136e+00 -0.088770 -0.204401 4 0.632509e+00 -0.198933 -0.458061 5 0.466172e+00 -0.331454 -0.763200 6 0.419590e+00 -0.377175 -0.868478 7 0.320321e+00 -0.494414 -1.138431 8 0.281935e+00 -0.549851 -1.266079 0.117769e+02 1.071033 2.466144 1 0.208498e+01 0.319102 0.734759 2 0.180001e+01 0.255276 0.587795 3 0.145627e+01 0.163241 0.375876 4 0.130627e+01 0.116032 0.267174 5 0.118361e+01 0.073207 0.168565 6 0.115273e+01 0.061727 0.142132 7 0.109381e+01 0.038940 0.089663 8 0.107401e+01 0.031008 0.071399 0.100000e+01 0.000000 0.000000 0.595652e+08 7.774993 17.902583 0.373423e+06 5.572201 12.830468 000006592 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5465 0.0001 0.0000 0.5465 -48.1666 -46.5714 -45.7836 -0.0006 0.0001 0.0000 -1.3260 0.2692 1.0569 -0.0006 0.0001 0.0000 9.5430 0.0005 -0.0007 -1.7533 -0.0003 -0.0002 6.7379 0.0001 -0.0004 -0.0001 -503.7608 -440.9892 -44.2466 -0.0023 0.0019 -0.0014 -0.0020 0.0013 -0.0022 -154.6959 -89.0666 -85.1592 -0.0007 0.0010 -0.0004 (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)|(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)|(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 -1195.5163631 2.351E-9 7.758E-4 0.0169294 0.0231066 C01 [X(C2Cl2F2)] 0.2150189 -0.0000403 -0.0000141 -0.179127 -0.2047103 0.0000053 -0.2091436 -0.5334475 0.0000085 0.000031 0.0000316 0.0582478 -0.1790681 0.2046764 0.0000014 0.2091223 -0.5334719 0.000003 0.0000269 -0.0000196 0.0582907 -0.6572204 -0.2867239 -0.0000101 -0.4814828 -0.6017095 -0.0000072 -0.0000098 -0.0000048 -0.0793806 -0.6571476 0.2867312 -0.0000183 0.481524 -0.6018021 0.0000227 -0.0000237 0.0000198 -0.0793468 0.2766959 0.0000431 -0.0000205 0.0000411 1.2084759 -0.0000128 -0.0000751 -0.0000141 -0.2031201 1.3958671 -0.0000166 0.0000422 -0.0000611 1.0619552 -0.0000141 0.0000507 -0.000013 0.2453091 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