Gaussian 09 GINC-KIMIK2131 CBGUSER 000073786 EM64L-G09RevD.01 6-Jun-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 217.3612 0 1 AuxInfo=1/0/N:7,4,5,1,2,3,6/E:(2,3)(4,5,6)/rA:8ClClClClClSiCH/rB:;;;;s1s2s3;s4s5s6;s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25368.inp" -scrdir="/scratch/" chk=000073786.chk nprocshared=8 mem=31GB #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 000073786 1 2 3 4 5 6 7 8 35 35 35 35 35 28 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 1.0078250 3 3 3 3 3 0 0 1 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 1 2 3 4 5 6 7 6 6 6 7 7 7 8 2.0429 2.0428 2.0418 1.7774 1.7774 1.8202 1.0931 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 6 6 6 6 7 7 7 7 7 7 2 3 7 3 7 7 5 6 8 6 8 8 105.7173 106.3653 112.2189 106.3649 112.1974 113.4267 109.6033 109.9985 107.262 110.0153 107.2282 112.6378 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 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 5 8 4 5 8 4 5 8 -179.9972 -59.1628 60.4043 61.1398 -178.0258 -58.4586 -59.4204 61.414 -179.0189 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 38 100 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 8 8 8 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= 2346 NPrTT= 9735 LenC2= 1935 LenP2D= 5455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.44D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01797 0.06949 0.08073 0.09785 0.10088 0.16027 0.17115 0.21008 0.23378 0.24272 0.24917 0.25005 0.25085 0.27984 0.28061 0.30111 0.30303 0.34515 RFO step: Lambda=-7.62915937D-06. 1 2 3 0.00272645 0.00000498 0.00000000 0.00000773 0.00000652 0.00000652 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 4.08625 4.08665 4.07009 3.52048 3.52016 3.63056 2.07686 1.90217 1.92894 1.88808 1.92932 1.88533 1.92886 1.94474 1.92560 1.85877 1.92699 1.85948 1.94649 3.09994 -1.02591 1.03791 1.04332 -3.08252 -1.01870 -1.06933 1.08801 -3.13136 0.00083 0.00083 0.00016 -0.00044 -0.00046 -0.00064 -0.00013 -0.00039 -0.00033 0.00030 -0.00035 0.00038 0.00042 -0.00002 -0.00008 0.00006 -0.00012 0.00007 0.00011 0.00002 -0.00015 -0.00007 0.00011 -0.00005 0.00002 0.00005 -0.00012 -0.00004 0.00424 0.00431 0.00267 -0.00106 -0.00120 -0.00180 -0.00090 -0.00124 -0.00046 0.00017 -0.00036 0.00038 0.00150 -0.00249 -0.00182 0.00250 -0.00195 0.00232 0.00179 0.00154 -0.00429 -0.00153 0.00271 -0.00313 -0.00036 0.00200 -0.00383 -0.00107 0.00105 0.00101 -0.00085 -0.00075 -0.00071 -0.00151 0.00027 -0.00153 -0.00114 0.00115 -0.00112 0.00156 0.00115 0.00114 0.00075 -0.00117 0.00055 -0.00111 -0.00027 -0.00268 -0.00034 -0.00154 -0.00234 0.00001 -0.00119 -0.00266 -0.00031 -0.00151 0.00529 0.00532 0.00182 -0.00181 -0.00191 -0.00331 -0.00062 -0.00277 -0.00160 0.00132 -0.00148 0.00194 0.00265 -0.00137 -0.00109 0.00132 -0.00142 0.00121 0.00152 -0.00115 -0.00462 -0.00307 0.00036 -0.00311 -0.00156 -0.00067 -0.00414 -0.00258 4.09154 4.09197 4.07191 3.51867 3.51825 3.62725 2.07624 1.89939 1.92734 1.88940 1.92784 1.88727 1.93151 1.94336 1.92452 1.86009 1.92557 1.86069 1.94802 3.09878 -1.03054 1.03484 1.04368 -3.08564 -1.02026 -1.06999 1.08387 -3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000831 0.000334 0.006000 0.002728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.795314e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 6 7 6 6 6 7 7 7 8 2.1624 2.1626 2.1538 1.863 1.8628 1.9212 1.099 -DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 3 4 4 4 5 5 6 6 6 6 6 6 6 7 7 7 7 7 7 2 3 7 3 7 7 5 6 8 6 8 8 108.9861 110.5202 108.179 110.5421 108.0216 110.5156 111.4252 110.329 106.4995 110.4084 106.5406 111.5259 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 5 8 4 5 8 4 5 177.6132 -58.7805 59.4677 59.7781 -176.6156 -58.3675 -61.2679 62.3384 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 217.3612 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10PY 10PZ 6 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S 0.74384 1.22402 0.97432 1.01159 1.07534 0.96058 1.79694 1.79242 1.79949 0.22745 0.22761 0.22723 0.85235 0.79741 0.88503 0.88857 0.78743 0.91401 0.74384 1.22402 0.97432 1.01158 1.07533 0.96053 1.79680 1.79277 1.79928 0.22745 0.22759 0.22725 0.85069 0.80178 0.88235 0.88671 0.79319 0.91034 0.74384 1.22401 0.97435 1.01154 1.07678 0.95955 1.80056 1.80098 1.78722 0.22710 0.22711 0.22794 0.89897 0.90404 0.73232 0.93853 0.93579 0.70451 0.74386 1.22399 0.97457 1.01116 1.09402 0.91130 1.79764 1.78863 1.80136 0.22773 0.22822 0.22714 0.85848 0.74673 0.90959 0.84497 0.60330 0.88271 0.74386 1.22399 0.97457 1.01116 1.09397 0.91134 1.79765 1.78864 1.80135 0.22773 0.22821 0.22714 0.85856 0.74686 0.90944 0.84499 0.60359 0.88258 0.74965 1.22043 0.89592 1.08330 0.92404 0.19886 1.97886 1.97400 1.97489 0.00641 0.00727 0.00702 0.50147 0.47141 0.47761 0.23896 0.22210 0.20721 1.17427 0.81405 0.70203 0.95984 0.91992 0.75969 0.98346 0.17688 0.11230 0.34887 0.50248 0.10917 -1.1391 0.0004 1.4919 1.8771 -86.3907 -85.9152 -82.4287 -0.0004 -1.5672 -0.0101 -1.4792 -1.0036 2.4828 -0.0004 -1.5672 -0.0101 -24.8857 0.1092 16.5404 -13.0260 -0.0019 1.4676 -12.5909 -0.1166 -0.8445 -0.0350 -1214.1964 -795.0676 -482.9760 -0.0164 -8.2034 0.0259 0.0011 -13.4720 -0.0957 -331.2104 -282.4978 -217.9909 -0.0416 1.5688 -0.0343 0 0 0 0 0 0 0 0 217.3612 AuxInfo=1/0/N:7,4,5,1,2,3,6/E:(2,3)(4,5,6)/rA:8ClClClClClSiCH/rB:;;;;s1s2s3;s4s5s6;s7;/rC:;;;;;;;; 0.000000 3.520674 0.000000 3.546789 3.547430 0.000000 4.996131 3.761036 3.844062 0.000000 3.752759 4.994160 3.860939 3.078294 0.000000 2.162353 2.162561 2.153798 3.106206 3.107564 0.000000 3.310440 3.307334 3.351157 1.862958 1.862788 1.921210 0.000000 3.482292 3.468434 4.326756 2.416910 2.417339 2.539370 1.099029 0.000000 0.8504030 0.6835678 0.5554552 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= 113 113 113 113 113 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 2346 NPrTT= 9735 LenC2= 1910 LenP2D= 5379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 114 114 114 114 114 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -2627.85171855289 -2627.88643657475 -0.034718021862 -2627.90812912337 -0.021692548614 -2627.93028897931 -0.022159855945 -2627.93168631225 -0.001397332936 -2627.93220718011 -0.000520867865 -2627.93221079863 -0.000003618518 -2627.93231550888 -0.000104710249 -2627.93231571981 -0.000000210926 -2627.93231570251 0.000000017294 -2627.93231574815 -0.000000045640 -2627.93231575039 -0.000000002238 -2627.93231575047 -0.000000000076 -2627.93231575046 0.000000000004 -2627.93231575 14 2.621332995048e+03 -7.943556383365e+03 1.844359143640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364942. IVT= 63446 IEndB= 63446 NGot= 4160749568 MDV= 4134328693 LenX= 4134328693 LenY= 4134313852 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48164224e-01 1.46495999e-04 5.86971974e-01 1 2 3 4 5 6 7 8 17 17 17 17 17 14 6 1 0.018363989 -0.040643466 0.018472592 0.018682067 0.039954038 0.019791072 -0.003183903 0.000723151 -0.045898917 -0.017946231 0.036778081 -0.009717553 -0.018058785 -0.036726457 -0.009935964 0.005630580 -0.000070528 -0.001409642 -0.005594577 -0.000026082 0.024360512 0.002106860 0.000011264 0.004337900 0.045898917 0.021417724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2627.95898606812 -2627.95900738760 -0.000021319479 -2627.95900831361 -0.000000926007 -2627.95901653011 -0.000008216500 -2627.95901666652 -0.000000136415 -2627.95901668886 -0.000000022342 -2627.95901668977 -0.000000000901 -2627.95901668984 -0.000000000075 -2627.95901668987 -0.000000000025 -2627.95901669 9 2.620366044468e+03 -7.858621623988e+03 1.802551392534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364942. IVT= 63446 IEndB= 63446 NGot= 4160749568 MDV= 4134328693 LenX= 4134328693 LenY= 4134313852 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.744106 -100.744102 -100.741629 -100.741567 -100.741529 -65.611160 -10.049165 -9.222442 -9.222429 -9.220737 -9.220714 -9.220678 -7.049117 -7.049112 -7.044806 -7.044609 -7.044568 -7.034415 -7.034406 -7.033630 -7.033627 -7.033621 -7.033584 -7.033447 -7.033404 -7.033399 -7.033371 -5.228308 -3.640123 -3.640050 -3.636628 -0.852527 -0.813632 -0.787472 -0.785301 -0.780906 -0.641759 -0.524647 -0.461438 -0.438263 -0.425320 -0.400899 -0.399253 -0.331705 -0.328855 -0.327487 -0.318831 -0.315666 -0.310736 -0.307195 -0.304902 -0.293808 -0.288156 -0.129413 -0.102080 -0.090035 -0.041733 -0.015279 0.009347 0.097314 0.236421 0.244042 0.253859 0.257598 0.290786 0.309891 0.324637 0.547556 0.547701 0.556692 0.570445 0.583485 0.600952 0.612866 0.650960 0.653618 0.681889 0.690904 0.705478 0.709661 0.718791 0.724255 0.759323 0.771545 0.793076 0.859347 0.929106 0.996494 1.065375 4.646611 4.657321 4.741049 5.265638 5.813850 5.817399 5.821231 5.839054 5.845668 5.849593 5.861265 5.863729 5.866722 5.876055 5.877598 5.890126 5.891593 5.907925 5.908257 8.552255 8.559110 8.605322 8.675024 8.707384 22.430598 142.599306 217.413108 217.426466 217.472758 217.546650 217.592379 137.017045 137.017047 137.016903 137.016900 137.016900 92.155673 15.958203 21.398697 21.398732 21.397665 21.397553 21.397543 20.478923 20.478987 20.480192 20.480373 20.480380 20.498134 20.498206 20.499082 20.499072 20.496547 20.496443 20.496767 20.496714 20.496822 20.496729 13.063691 12.101739 12.101765 12.104971 2.376476 2.859387 3.129670 3.186567 3.229666 2.356195 2.125248 1.664044 2.113770 1.822591 2.237420 2.281290 2.233395 2.264819 2.262480 2.358593 2.373258 2.413788 2.458417 2.496784 2.596562 2.408204 3.216917 2.697438 2.515705 2.259493 2.401007 1.970184 1.470750 1.727076 1.662064 1.779617 1.737919 2.202937 2.028162 2.506696 3.364561 3.441291 3.245088 3.341106 3.245006 3.315330 3.319345 3.311207 3.090435 3.244159 3.349900 3.220539 3.302386 3.307188 3.386820 3.471802 3.488188 3.520510 3.051670 3.892071 3.670558 2.794130 9.757026 9.768502 10.270190 21.260590 16.521177 16.527595 16.526683 16.515568 16.536773 16.520755 16.513410 16.512967 16.509107 16.800777 16.567069 16.512389 16.516493 16.472518 16.479190 34.716287 34.735073 34.734657 34.755218 34.801248 57.394011 369.637225 561.637918 561.653341 561.703817 561.785197 561.834130 2.620366044468D+03 PT214S Tue Jun 6 23:04:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Cl Cl Si C H -0.185615 -0.185826 -0.175156 0.124609 0.124376 0.860583 -0.951319 0.388347 0.00000 -65.61116 -10.04916 -9.22244 -9.22243 -9.22074 -9.22071 -9.22068 -7.04912 -7.04911 -7.04481 -7.04461 -7.04457 -7.03442 -7.03441 -7.03363 -7.03363 -7.03362 -7.03358 -7.03345 -7.03340 -7.03340 -7.03337 -5.22831 -3.64012 -3.64005 -3.63663 -0.85253 -0.81363 -0.78747 -0.78530 -0.78091 -0.64176 -0.52465 -0.46144 -0.43826 -0.42532 -0.40090 -0.39925 -0.33171 -0.32886 -0.32749 -0.31883 -0.31567 -0.31074 -0.30720 -0.30490 -0.29381 -0.28816 -0.12941 -0.10208 -0.09004 -0.04173 -0.01528 0.00935 0.09731 0.23642 0.24404 0.25386 0.25760 0.29079 0.30989 0.32464 0.54756 0.54770 0.55669 0.57044 0.58348 0.60095 0.61287 0.65096 0.65362 0.68189 0.69090 0.70548 0.70966 0.71879 0.72426 0.75932 0.77155 0.79308 0.85935 0.92911 0.99649 1.06537 4.64661 4.65732 4.74105 5.26564 5.81385 5.81740 5.82123 5.83905 5.84567 5.84959 5.86127 5.86373 5.86672 5.87605 5.87760 5.89013 5.89159 5.90793 5.90826 8.55226 8.55911 8.60532 8.67502 8.70738 22.43060 142.59931 217.41311 217.42647 217.47276 217.54665 217.59238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74411 -100.74410 -100.74163 -100.74157 -100.74153 -65.61116 -10.04916 -9.22244 -9.22243 -9.22074 -9.22071 -9.22068 -7.04912 -7.04911 -7.04481 -7.04461 -7.04457 -7.03442 -7.03441 -7.03363 -7.03363 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-0.04955 -0.00010 -0.33983 -0.14703 0.00187 0.28754 0.05908 -0.04350 0.00002 -0.06651 0.03907 0.00029 0.05849 0.00013 -0.00013 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00558 -0.00054 0.00012 0.00040 -0.00051 -0.00181 -0.00077 0.00000 -0.00024 -0.00024 0.00068 -0.00037 -0.00112 0.00155 -0.00084 0.00129 -0.00119 0.00035 -0.00012 -0.00031 -0.00001 0.00064 -0.00001 0.00001 -0.00001 0.00001 -0.00176 -0.00006 0.00229 -0.00006 0.00014 -0.00079 0.10994 -0.00051 -0.00064 -0.06928 -0.00156 -0.13596 0.00320 0.07423 0.00172 0.00034 0.04479 0.02689 0.07202 -0.00025 -0.00133 0.00579 0.58509 -0.00399 -0.80305 0.00087 0.00539 -0.04011 2.29654 0.00342 -0.02452 -0.90881 0.02565 -0.00495 0.00279 -0.03021 -0.00180 -0.10301 0.00678 -0.01048 0.57840 0.70384 -0.04929 0.02549 0.69906 0.03131 -0.81716 -0.03478 0.08812 0.01035 -0.81559 -0.02088 -0.00374 -0.93626 0.01261 0.00197 0.00027 -0.05404 -0.00049 0.00069 -0.16398 -0.02190 -0.00682 -0.14102 0.00030 0.00674 0.12397 -0.00383 -0.12395 0.00341 0.18848 0.01497 0.06580 0.03944 0.00348 0.22626 0.00198 -0.00377 0.29017 -0.00481 -0.00016 0.00018 0.04659 0.00050 0.00073 0.06046 -0.00090 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 -0.00007 -0.00028 -0.00013 -0.00163 0.00108 -0.00079 -0.00032 0.00027 -0.00065 -0.00026 0.00024 -0.00025 0.00067 0.00128 0.00242 0.00182 -0.00039 -0.00032 0.00006 -0.00094 0.00192 -0.00190 -0.00086 0.00000 0.00040 0.00011 0.00877 0.00125 0.00003 0.00160 0.00004 0.02301 -0.06053 0.17190 0.00060 -0.01113 0.08518 -0.00065 0.09821 -0.00422 -0.15301 0.00015 0.05994 -0.01876 -0.00027 -0.00036 0.00055 0.02762 0.16459 -0.26622 0.00592 -0.19525 -0.00157 0.01803 -1.34291 1.68003 0.04364 1.40355 1.99265 -0.01910 -0.73912 -0.16711 -0.40739 0.05401 -0.03038 0.00034 -0.26302 0.04667 -0.02006 0.13822 1.63539 -0.52880 0.00787 -0.32916 -0.00578 -0.32059 0.03886 -0.50407 -0.01212 0.69433 0.63115 -0.00283 -0.17347 -1.76524 -0.05588 0.00050 -0.01638 0.06963 0.04268 -0.26845 -0.26276 -0.00097 0.07312 -0.13669 -0.00586 0.04399 -0.00106 -0.01983 0.00212 0.09260 -0.01762 -0.00382 0.08589 0.00331 -0.14068 -0.02143 0.00009 -0.00275 0.03044 0.01162 0.00072 -0.02988 0.00595 0.00000 -0.00033 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00039 -0.00004 -0.00041 0.00012 0.00027 0.00020 0.00004 -0.00010 -0.00005 0.00006 -0.00006 0.00003 0.00005 0.00009 0.00005 0.00005 0.00004 0.00000 -0.00005 0.00011 -0.00011 -0.00023 0.00000 0.00000 -0.00020 0.05732 -0.01038 0.00000 -0.00368 0.00000 0.14894 -0.12982 0.18425 -0.00007 -0.01437 0.07111 -0.00025 -0.02107 0.00030 0.01346 0.00090 -0.06281 0.04080 -0.00047 0.00032 0.00031 -0.11697 0.02433 0.01724 0.00006 -0.09797 0.00057 -0.00224 0.13135 -0.14411 -0.00204 -0.09436 -0.06671 0.00038 -0.05936 0.06832 0.08412 -0.01279 -0.07009 0.00040 0.10246 0.00473 0.00390 -0.01254 -0.16180 -0.08239 0.00315 0.05052 0.00168 -0.00659 -0.00247 0.09260 -0.00511 0.42521 0.26554 0.00248 -0.05179 -1.40491 -0.00718 0.00016 0.01841 0.01514 0.00325 -0.01795 -0.01339 -0.00021 0.00893 -0.00752 -0.00027 -0.00625 0.00081 0.00656 0.00014 0.00629 -0.00139 -0.00096 0.01548 -0.00020 -0.01531 -0.04166 0.00003 -0.00584 0.02298 0.00366 -0.00004 -0.00239 0.00814 0.00000 -0.00121 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00023 0.00413 -0.00001 -0.00001 -0.00026 -0.00024 -0.00019 -0.00024 0.00056 0.00046 -0.00032 0.00033 -0.00036 -0.00069 -0.00185 -0.00132 -0.00002 -0.00002 -0.00006 0.00067 -0.00149 0.00142 0.00339 0.00001 0.00123 -0.00286 -0.03478 0.00714 -0.00001 -0.00597 -0.00006 0.00341 -0.04279 0.08218 -0.00015 0.00013 0.01616 -0.00011 -0.10680 0.00205 0.09561 0.00135 -0.11525 0.02816 0.00037 0.00144 0.00018 -0.19421 0.04454 0.02271 -0.00162 -0.30793 -0.00056 -0.17542 2.24972 -1.27514 -0.02089 -0.84877 -1.17054 0.00522 -0.03901 0.39999 0.07811 -0.00835 -0.19831 -0.00093 0.00588 0.03541 0.01537 -0.07794 -0.96169 0.46769 -0.01040 0.08165 0.00223 -0.00004 -0.00962 0.14599 0.01080 -0.69326 -2.11539 0.00292 0.24545 2.47378 -0.04300 -0.00060 0.15482 -0.25031 -0.03307 0.20222 0.17970 0.00127 -0.07259 0.10228 0.00405 0.00851 -0.00372 -0.00719 -0.00078 -0.10136 0.01952 0.00582 -0.12055 -0.00116 -0.00277 0.02548 0.00023 0.02894 -0.19398 -0.04097 -0.00027 -0.00004 -0.00271 0.00007 0.00542 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S 0.74386 1.22398 0.97463 1.01188 1.08119 0.95962 1.79811 1.79031 1.79862 0.22783 0.22837 0.22773 0.86125 0.76204 0.86858 0.92584 0.79893 0.92422 0.74386 1.22398 0.97463 1.01188 1.08114 0.95961 1.79804 1.79066 1.79834 0.22783 0.22835 0.22776 0.86046 0.76650 0.86491 0.92501 0.80384 0.92042 0.74386 1.22398 0.97466 1.01182 1.08266 0.95970 1.80103 1.80095 1.78499 0.22752 0.22743 0.22873 0.89964 0.89975 0.69463 0.96204 0.95040 0.72243 0.74387 1.22396 0.97481 1.01140 1.09591 0.91720 1.79755 1.78700 1.80179 0.22802 0.22870 0.22742 0.85380 0.72113 0.91132 0.86454 0.62545 0.91553 0.74387 1.22396 0.97480 1.01140 1.09588 0.91722 1.79748 1.78719 1.80168 0.22802 0.22869 0.22742 0.85286 0.72362 0.90983 0.86307 0.62937 0.91310 0.74970 1.22036 0.89752 1.08320 0.91312 0.31061 1.97517 1.97117 1.97211 0.00910 0.00958 0.00919 0.45073 0.41846 0.42820 0.22871 0.22571 0.21504 1.17457 0.81403 0.70904 0.96112 0.85499 0.70974 0.95922 0.18955 0.13622 0.30331 0.49996 0.13125 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Cl Cl Si C H -0.206994 -0.207231 -0.196221 0.070607 0.070521 0.912326 -0.811798 0.368791 0.00000 -2.69034878e-01 -3.90706251e-03 5.32347430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6838 -0.0099 1.3531 1.5161 -86.8557 -86.4386 -82.9157 0.0081 -1.7254 -0.0231 -1.4523 -1.0353 2.4876 0.0081 -1.7254 -0.0231 -23.8614 -0.1003 16.3694 -13.6293 -0.0852 1.2364 -12.7904 -0.1942 -0.5817 -0.0324 -1269.4382 -896.9330 -549.2987 0.5161 -14.7645 0.3606 -0.8886 -18.4785 -1.0787 -357.2955 -304.1178 -247.0466 -0.2948 0.4082 0.2074 0 -2627.9590167 7.144E-9 4.887E-4 -1.0797823,-0.769699,1.8494813,0.0060306,-1.2828081,-0.0171742 C01 [X(C1H1Cl5Si1)] -0.2690349 -0.0039071 0.5323474 @ 0.000519932 -0.000601867 0.000286244 0.000533046 0.000607123 0.000271781 0.000207691 -0.000021328 -0.000149043 0.000210620 -0.000395097 0.000047924 0.000220832 0.000420828 0.000010454 -0.001904639 0.000033291 -0.000296889 0.000237665 0.000006196 -0.000029660 -0.000025146 -0.000049146 -0.000140810 217.3612 AuxInfo=1/0/N:7,4,5,1,2,3,6/E:(2,3)(4,5,6)/rA:8ClClClClClSiCH/rB:;;;;s1s2s3;s4s5s6;s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073786 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(CHCl5Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.3612 0 1 AuxInfo=1/0/N:7,4,5,1,2,3,6/E:(2,3)(4,5,6)/rA:8ClClClClClSiCH/rB:;;;;s1s2s3;s4s5s6;s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28950.inp" -scrdir="/scratch/" chk=000073786-Freq.chk nprocshared=8 mem=31GB #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 000073786 1 2 3 4 5 6 7 8 35 35 35 35 35 28 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 1.0078250 3 3 3 3 3 0 0 1 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| 0.001958 0.000498 0.019421 0.008304 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.234780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.7452210562 120 244 120 53 53 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 217.3612 AuxInfo=1/0/N:7,4,5,1,2,3,6/E:(2,3)(4,5,6)/rA:8ClClClClClSiCH/rB:;;;;s1s2s3;s4s5s6;s7;/rC:;;;;;;;; 0.000000 3.520673 0.000000 3.546789 3.547429 0.000000 4.996131 3.761035 3.844062 0.000000 3.752759 4.994160 3.860939 3.078294 0.000000 2.162353 2.162561 2.153798 3.106206 3.107564 0.000000 3.310439 3.307334 3.351156 1.862958 1.862788 1.921210 0.000000 3.482292 3.468434 4.326756 2.416910 2.417339 2.539370 1.099029 0.000000 CHCl5Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 217.3612 AuxInfo=1/0/N:7,4,5,1,2,3,6/E:(2,3)(4,5,6)/rA:8ClClClClClSiCH/rB:;;;;s1s2s3;s4s5s6;s7;/rC:;;;;;;;; 0.8504030 0.6835680 0.5554553 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= 2346 NPrTT= 9735 LenC2= 1910 LenP2D= 5379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 114 114 114 114 114 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -2627.87098195731 -2627.90056558189 -0.029583624580 -2627.90589987692 -0.005334295026 -2627.92795332031 -0.022053443390 -2627.95735677810 -0.029403457786 -2627.95875198871 -0.001395210617 -2627.95879396989 -0.000041981180 -2627.95879607263 -0.000002102732 -2627.95901237750 -0.000216304873 -2627.95901251887 -0.000000141370 -2627.95901247788 0.000000040992 -2627.95901258500 -0.000000107124 -2627.95901258610 -0.000000001103 -2627.95901258627 -0.000000000164 -2627.95901258630 -0.000000000034 -2627.95901258627 0.000000000034 -2627.95901259 16 2.620366018151e+03 -7.858621686088e+03 1.802551434295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365130. IVT= 63634 IEndB= 63634 NGot= 4160749568 MDV= 4134328505 LenX= 4134328505 LenY= 4134313664 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= 7260 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 4160749364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27302791. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.32D-14 3.70D-09 XBig12= 1.80D+02 5.36D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.32D-14 3.70D-09 XBig12= 3.03D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 1.32D-14 3.70D-09 XBig12= 3.69D-01 1.23D-01. 24 vectors produced by pass 3 Test12= 1.32D-14 3.70D-09 XBig12= 2.51D-03 8.66D-03. 24 vectors produced by pass 4 Test12= 1.32D-14 3.70D-09 XBig12= 2.04D-06 2.45D-04. 9 vectors produced by pass 5 Test12= 1.32D-14 3.70D-09 XBig12= 4.40D-10 4.60D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 3.70D-09 XBig12= 9.05D-14 7.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 132 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.294 0.044 95.502 -7.809 0.011 67.448 116.868 0.147 196.290 -24.856 0.022 124.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT106.300S Tue Jun 6 23:04:33 2017 -100.74410 -100.74410 -100.74163 -100.74157 -100.74153 -65.61116 -10.04916 -9.22244 -9.22242 -9.22074 -9.22072 -9.22068 -7.04911 -7.04911 -7.04481 -7.04461 -7.04457 -7.03441 -7.03440 -7.03363 -7.03362 -7.03362 -7.03359 -7.03345 -7.03341 -7.03340 -7.03337 -5.22831 -3.64013 -3.64005 -3.63663 -0.85252 -0.81363 -0.78747 -0.78530 -0.78090 -0.64176 -0.52465 -0.46144 -0.43826 -0.42532 -0.40090 -0.39925 -0.33171 -0.32886 -0.32749 -0.31883 -0.31567 -0.31073 -0.30719 -0.30490 -0.29381 -0.28815 -0.12941 -0.10208 -0.09004 -0.04174 -0.01528 0.00935 0.09731 0.23642 0.24405 0.25384 0.25759 0.29078 0.30989 0.32464 0.54756 0.54769 0.55669 0.57045 0.58349 0.60096 0.61287 0.65095 0.65363 0.68188 0.69090 0.70548 0.70965 0.71881 0.72425 0.75933 0.77154 0.79306 0.85935 0.92910 0.99647 1.06537 4.64661 4.65730 4.74107 5.26563 5.81385 5.81740 5.82123 5.83904 5.84567 5.84957 5.86125 5.86373 5.86671 5.87605 5.87759 5.89012 5.89159 5.90792 5.90825 8.55225 8.55911 8.60532 8.67502 8.70738 22.43060 142.59930 217.41311 217.42647 217.47276 217.54665 217.59238 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Cl Cl Si C H -0.206988 -0.207220 -0.196182 0.070609 0.070521 0.912293 -0.811825 0.368792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl Cl Cl Si C -0.206988 -0.207220 -0.196182 0.070609 0.070521 0.912293 -0.443033 0.00000 -2.39628422e-01 1.55161584e-03 -5.46171338e-01 7.52941541e+01 4.37717061e-02 9.55019400e+01 -7.80887240e+00 1.09037976e-02 6.74484266e+01 -12.7365 -10.2648 -0.0014 0.0018 0.0019 3.1303 37.3160 85.5125 93.7206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3082 85.5011 93.7063 138.8789 140.3110 162.5886 222.8707 236.7716 304.1602 406.4086 532.1275 535.5128 601.4567 652.9714 778.4907 1166.8873 1170.5603 3112.5163 26.7215 34.6698 30.3372 30.0489 33.3124 25.7819 25.4094 24.3322 24.2706 15.3278 21.4962 28.3935 9.3937 11.4526 7.0363 1.0557 1.1408 1.0866 0.0219 0.1493 0.1570 0.3415 0.3864 0.4016 0.7436 0.8037 1.3229 1.4916 3.5863 4.7974 2.0021 2.8770 2.5125 0.8469 0.9210 6.2024 0.0982 0.6883 0.7851 2.0722 2.4229 9.1572 2.1124 12.6259 0.6226 53.5504 124.2752 101.3715 41.3233 94.8250 7.8127 2.2612 4.0421 0.8728 17 17 17 17 17 14 6 1 0.07 -0.10 -0.23 -0.07 -0.11 0.23 0.00 0.28 0.00 0.05 -0.08 -0.51 -0.05 -0.08 0.51 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.48 0.00 0.49 -0.04 0.24 -0.49 -0.04 -0.24 0.00 0.22 0.00 0.37 -0.14 0.09 -0.37 -0.14 -0.09 0.00 0.15 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.22 0.08 0.10 -0.22 -0.09 0.10 0.66 0.00 0.22 -0.12 0.00 -0.30 -0.12 0.00 -0.29 -0.01 0.00 0.20 0.05 0.00 0.03 0.35 0.00 0.03 -0.05 -0.04 0.35 0.07 -0.01 -0.36 0.01 0.56 0.01 -0.33 -0.12 -0.04 0.31 -0.13 0.04 0.00 -0.19 0.00 -0.01 -0.29 0.00 0.00 -0.29 0.00 -0.40 0.34 0.09 -0.39 -0.35 0.06 -0.15 0.02 -0.10 0.39 -0.07 0.03 0.41 0.07 0.03 0.09 -0.01 -0.08 0.19 -0.01 -0.10 0.08 -0.01 -0.10 0.12 0.21 0.32 0.12 -0.22 0.31 0.19 0.01 -0.42 -0.16 0.06 0.08 -0.16 -0.06 0.08 -0.03 0.00 -0.37 -0.17 0.00 -0.17 -0.42 0.00 -0.17 -0.27 -0.24 0.15 0.27 -0.23 -0.15 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-2627.924710 -2627.973436 20.933 29.725 102.552 0.000 0.000 0.000 0.889 2.981 42.011 0.889 2.981 31.277 19.155 23.764 29.264 1 0.594 1.982 5.397 2 0.601 1.959 3.760 3 0.603 1.954 3.581 4 0.614 1.914 2.819 5 0.615 1.913 2.800 6 0.623 1.888 2.519 7 0.649 1.806 1.936 8 0.656 1.784 1.827 9 0.695 1.666 1.394 10 0.771 1.456 0.939 11 0.887 1.179 0.582 12 0.891 1.171 0.575 13 0.960 1.029 0.447 0.430648e+07 6.634122 15.275631 0.323683e+18 17.510120 40.318542 0.226236e-07 -7.645439 -17.604273 1 0.554691e+01 0.744051 1.713241 2 0.240655e+01 0.381394 0.878192 3 0.219270e+01 0.340979 0.785134 4 0.146456e+01 0.165708 0.381558 5 0.144906e+01 0.161086 0.370913 6 0.124242e+01 0.094269 0.217062 7 0.886453e+00 -0.052344 -0.120527 8 0.829355e+00 -0.081260 -0.187107 9 0.623780e+00 -0.204968 -0.471957 10 0.436498e+00 -0.360018 -0.828972 11 0.299950e+00 -0.522950 -1.204138 12 0.297110e+00 -0.527082 -1.213651 13 0.247892e+00 -0.605738 -1.394764 0.170043e+04 3.230559 7.438638 1 0.606940e+01 0.783146 1.803260 2 0.295794e+01 0.470989 1.084493 3 0.274899e+01 0.439172 1.011232 4 0.204756e+01 0.311237 0.716650 5 0.203290e+01 0.308115 0.709461 6 0.183926e+01 0.264642 0.609362 7 0.151774e+01 0.181198 0.417224 8 0.146842e+01 0.166849 0.384184 9 0.129944e+01 0.113756 0.261932 10 0.116372e+01 0.065850 0.151626 11 0.108307e+01 0.034656 0.079799 12 0.108161e+01 0.034072 0.078454 13 0.105808e+01 0.024517 0.056453 0.100000e+01 0.000000 0.000000 0.124629e+09 8.095620 18.640854 0.152736e+07 6.183941 14.239050 000073786 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6091 0.0039 -1.3882 1.5160 -86.9391 -86.4389 -82.5997 0.0022 1.6374 -0.0087 -1.6132 -1.1130 2.7262 0.0022 1.6374 -0.0087 -3.8429 -0.0279 -5.9310 -7.0756 -0.0073 2.9511 -5.8520 0.0488 4.1838 -0.0242 -1266.3619 -896.9423 -544.9714 0.0311 -4.1899 0.0213 -0.0030 0.8934 -0.0593 -355.3535 -303.2340 -247.6196 -0.0311 -6.0246 0.0259 (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)|(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 -2627.9590126 3.103E-9 4.977E-4 0.0236452 0.0333587 C01 [X(C1H1Cl5Si1)] -0.2689787 -0.0039022 0.5323181 -0.4767336 0.1756111 -0.0698881 0.2398652 -0.607801 0.1459711 -0.0768064 0.1518292 -0.365179 -0.479951 -0.1743185 -0.0753062 -0.2382312 -0.5971555 -0.1523672 -0.0847507 -0.1587073 -0.3741039 -0.3173946 0.0001209 -0.0125204 -0.000767 -0.2641607 0.0066311 0.0797795 0.0063292 -0.7415217 -0.3087821 0.2745948 -0.0403963 0.1742691 -0.5257405 0.0505711 -0.0188395 0.1088292 -0.0725698 -0.3104758 -0.2751266 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