Gaussian 09 GINC-KIMIK2025 CBGUSER 000075545 EM64L-G09RevD.01 10-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 193.9189 0 1 AuxInfo=1/0/N:7,6,4,1,2,3,5/E:(4,5,6)/CRV:1.3,2.3/rA:9ClClClClSiC3C3HH/rB:;;;s1s2s3;s4s5;s6;s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000075545.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 000075545 1 2 3 4 5 6 7 8 9 35 35 35 35 28 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 0 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 4 5 6 7 7 5 5 5 6 6 7 8 9 2.0292 2.0283 2.029 1.7547 1.8272 1.3435 1.0862 1.0861 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 1 1 1 2 2 3 4 4 5 6 6 8 5 5 5 5 5 5 6 6 6 7 7 7 2 3 6 3 6 6 5 7 7 8 9 9 109.3258 109.8422 108.7645 109.4076 110.9175 108.5676 121.2966 116.3366 122.3665 121.6115 122.2897 116.0988 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 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 4 7 4 7 4 7 8 9 8 9 -120.1902 59.9983 0.0767 -179.7349 120.3186 -59.4929 0.0984 -179.9238 179.9187 -0.1034 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= 2211 NPrTT= 9464 LenC2= 1906 LenP2D= 5609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.15D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01729 0.02191 0.02836 0.02838 0.11165 0.11585 0.14785 0.15880 0.16288 0.20948 0.24907 0.25000 0.25025 0.25315 0.25655 0.29840 0.31461 0.31665 0.35268 0.35757 0.57866 RFO step: Lambda=-7.61467171D-06. 1 2 3 0.00248842 0.00000559 0.00000000 0.00000391 0.00000165 0.00000165 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 4.10631 4.08032 4.10632 3.44204 3.58374 2.55710 2.06986 2.07224 1.90794 1.87033 1.91623 1.90819 1.94372 1.91593 2.04116 2.10013 2.14190 2.13104 2.10570 2.04644 -2.11105 1.02957 0.00460 -3.13797 2.12037 -1.02220 -0.00023 -3.14112 -3.14081 0.00148 0.00046 -0.00039 0.00046 -0.00044 -0.00116 -0.00010 -0.00004 -0.00010 -0.00027 -0.00021 0.00011 -0.00027 0.00052 0.00010 -0.00013 -0.00042 0.00056 -0.00014 0.00012 0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00008 0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00418 0.00226 0.00416 -0.00142 -0.00432 0.00005 -0.00106 -0.00067 -0.00047 -0.00177 0.00044 -0.00051 0.00171 0.00047 -0.00241 -0.00044 0.00284 -0.00043 0.00039 0.00005 -0.00080 -0.00029 0.00003 0.00054 0.00082 0.00133 0.00036 0.00068 -0.00016 0.00015 -0.00061 -0.00281 -0.00060 -0.00030 -0.00234 -0.00017 0.00083 0.00028 -0.00081 -0.00039 0.00016 -0.00081 0.00168 0.00008 0.00107 -0.00167 0.00060 -0.00082 0.00061 0.00021 0.00073 0.00028 0.00092 0.00047 0.00106 0.00062 0.00004 -0.00120 0.00050 -0.00074 0.00357 -0.00055 0.00356 -0.00172 -0.00666 -0.00012 -0.00023 -0.00039 -0.00128 -0.00216 0.00060 -0.00132 0.00339 0.00054 -0.00134 -0.00211 0.00345 -0.00125 0.00100 0.00025 -0.00007 -0.00001 0.00095 0.00101 0.00189 0.00195 0.00040 -0.00052 0.00033 -0.00058 4.10988 4.07976 4.10989 3.44032 3.57708 2.55699 2.06963 2.07185 1.90666 1.86817 1.91682 1.90687 1.94710 1.91648 2.03982 2.09802 2.14534 2.12979 2.10670 2.04669 -2.11112 1.02956 0.00555 -3.13696 2.12226 -1.02025 0.00017 3.14154 -3.14048 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001156 0.000325 0.005324 0.002487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.349181e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 7 7 5 5 5 6 6 7 8 9 2.173 2.1592 2.173 1.8215 1.8964 1.3532 1.0953 1.0966 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 3 4 4 5 6 6 8 5 5 5 5 5 5 6 6 6 7 7 7 2 3 6 3 6 6 5 7 7 8 9 9 109.317 107.1623 109.7918 109.3314 111.3667 109.775 116.9499 120.3284 122.7217 122.0996 120.6479 117.2524 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 4 7 4 7 4 7 8 9 8 -120.9543 58.9898 0.2635 -179.7923 121.4883 -58.5676 -0.013 180.027 -179.9553 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 193.9189 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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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 0.74383 1.22402 0.97423 1.01163 1.07500 0.96031 1.79934 1.79817 1.79159 0.22719 0.22725 0.22761 0.88353 0.86920 0.78760 0.91784 0.89507 0.77489 0.74383 1.22402 0.97430 1.01142 1.07694 0.95864 1.80037 1.78800 1.80064 0.22713 0.22782 0.22712 0.89643 0.74308 0.89980 0.94146 0.71628 0.93750 0.74383 1.22402 0.97422 1.01163 1.07498 0.96031 1.79940 1.79808 1.79162 0.22719 0.22726 0.22761 0.88440 0.86801 0.78800 0.91881 0.89382 0.77533 0.74384 1.22402 0.97443 1.01073 1.09092 0.93530 1.79388 1.79186 1.80228 0.22774 0.22763 0.22761 0.81433 0.79111 0.91471 0.74250 0.70535 0.95639 0.74962 1.22048 0.89536 1.08393 0.92432 0.18036 1.97937 1.97441 1.97471 0.00629 0.00690 0.00690 0.51452 0.47928 0.48040 0.24302 0.22389 0.18718 1.17442 0.81405 0.74231 0.64471 0.89904 0.86587 0.83389 0.06865 0.04382 0.29136 1.17444 0.81415 0.76161 0.56085 0.95852 0.93265 0.72194 0.20050 0.12366 0.21364 0.50960 0.22495 0.51346 0.23471 -1.5515 -1.6642 -0.0052 2.2752 -76.3609 -75.4924 -79.5800 3.1569 0.0060 0.0111 0.7835 1.6521 -2.4356 3.1569 0.0060 0.0111 -65.7212 -37.3975 -0.1006 -26.7502 -14.1054 -0.0254 -20.3422 -5.5906 -0.0850 -0.0099 -1068.4533 -672.1616 -503.8610 55.9790 0.2122 43.3265 0.1239 0.1173 0.0740 -287.5881 -275.0294 -201.9313 0.0819 0.0357 12.9683 0 0 0 0 0 0 0 0 0 193.9189 AuxInfo=1/0/N:7,6,4,1,2,3,5/E:(4,5,6)/CRV:1.3,2.3/rA:9ClClClClSiC3C3HH/rB:;;;s1s2s3;s4s5;s6;s7;s7;/rC:;;;;;;;;; 0.000000 3.533848 0.000000 3.497171 3.534169 0.000000 4.710352 3.529916 4.715663 0.000000 2.172967 2.159211 2.172973 3.169409 0.000000 3.333006 3.352969 3.332669 1.821451 1.896432 0.000000 3.793725 4.645094 3.789410 2.763670 2.863885 1.353161 0.000000 4.791209 5.493761 4.788218 2.926758 3.889851 2.146155 1.095322 0.000000 3.529850 5.059322 3.520295 3.787857 3.008799 2.132219 1.096582 1.871424 0.000000 1.0419357 0.7194519 0.6651366 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= 109 109 109 109 109 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 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= 2211 NPrTT= 9464 LenC2= 1885 LenP2D= 5509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.74D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 107 107 107 107 107 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -2206.42739766391 -2206.45545417184 -0.028056507930 -2206.53191614741 -0.076461975573 -2206.39612619606 0.135789951350 -2206.57792232692 -0.181796130864 -2206.59015085354 -0.012228526615 -2206.59058887380 -0.000438020257 -2206.59059444167 -0.000005567873 -2206.59066032736 -0.000065885695 -2206.59066044855 -0.000000121184 -2206.59066035389 0.000000094660 -2206.59066053759 -0.000000183702 -2206.59066056006 -0.000000022470 -2206.59066056026 -0.000000000201 -2206.59066056026 0.000000000000 -2206.59066056028 -0.000000000016 -2206.59066056 16 2.200946277241e+03 -6.656153640407e+03 1.540768144743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482146. IVT= 58924 IEndB= 58924 NGot= 939524096 MDV= 917977883 LenX= 917977883 LenY= 917964446 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10401920e-01 -6.54744001e-01 -2.05280169e-03 1 2 3 4 5 6 7 8 9 17 17 17 17 14 6 6 1 1 0.022231502 -0.023991362 -0.043604342 0.010927157 0.049971139 0.000246202 0.022139274 -0.024369045 0.043596702 -0.014085644 0.028970076 -0.000035348 -0.027767939 0.003354253 -0.000127321 -0.011544762 -0.015683152 0.000017385 -0.000834371 -0.012286514 -0.000095955 -0.006203674 -0.000891621 0.000007325 0.005138457 -0.005073774 -0.000004647 0.049971139 0.020197858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2206.61445706170 -2206.61446663748 -0.000009575784 -2206.61447334561 -0.000006708128 -2206.61448385968 -0.000010514066 -2206.61448528450 -0.000001424823 -2206.61448532120 -0.000000036701 -2206.61448532353 -0.000000002326 -2206.61448532380 -0.000000000272 -2206.61448532382 -0.000000000019 -2206.61448532382 -0.000000000005 -2206.61448532 10 2.200068952491e+03 -6.588758605984e+03 1.507668259272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482146. IVT= 58924 IEndB= 58924 NGot= 939524096 MDV= 917977883 LenX= 917977883 LenY= 917964446 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= 6555 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 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 -100.736853 -100.732834 -100.731108 -100.731076 -65.602722 -10.003478 -9.958280 -9.215508 -9.212033 -9.210298 -9.210258 -7.041661 -7.036020 -7.034131 -7.034098 -7.027470 -7.026994 -7.024894 -7.024614 -7.023291 -7.023258 -7.022986 -7.022953 -5.219380 -3.631437 -3.631045 -3.627580 -0.826873 -0.803055 -0.776093 -0.773545 -0.720714 -0.572740 -0.501370 -0.456659 -0.432998 -0.400043 -0.392367 -0.371377 -0.349545 -0.320702 -0.319050 -0.316244 -0.308601 -0.304101 -0.296561 -0.289467 -0.266218 -0.117268 -0.109979 -0.077071 -0.017905 -0.008350 0.023855 0.091994 0.149890 0.209219 0.225303 0.248244 0.275765 0.288420 0.304374 0.307990 0.335780 0.363704 0.479579 0.501381 0.557525 0.561885 0.577687 0.608222 0.618102 0.657331 0.666774 0.692754 0.698029 0.719717 0.725002 0.735082 0.756736 0.774153 0.776785 0.854209 0.918975 1.002677 1.111664 1.162740 4.651820 4.679389 4.759745 5.282687 5.809242 5.810859 5.848220 5.863505 5.870546 5.870787 5.875660 5.879972 5.884101 5.910304 5.912000 5.919039 8.581009 8.597083 8.698480 8.717826 22.340528 22.608551 142.607937 217.443481 217.461485 217.586077 217.606334 137.016964 137.016883 137.016908 137.016909 92.155849 15.957201 15.955678 21.398422 21.397513 21.397551 21.397498 20.479068 20.480192 20.480421 20.480423 20.498090 20.498242 20.496456 20.496778 20.496258 20.496261 20.496631 20.496639 13.064505 12.101638 12.103691 12.105193 2.449983 2.861510 3.174707 3.195860 2.135110 1.854597 2.001451 1.500702 1.691223 2.063477 2.242711 1.698383 1.719804 2.246099 2.279992 2.266731 2.314436 2.415929 2.494233 2.510992 1.918682 3.238277 1.620579 2.415526 2.480913 2.189221 1.735301 1.306277 0.839313 1.788998 1.508443 1.575496 1.635877 1.622662 2.110814 1.859851 1.917895 1.739652 3.133850 2.656947 3.334177 3.402506 3.143141 3.305414 3.127432 2.844297 3.317361 3.323033 3.067309 3.226349 3.162629 3.147884 3.186516 3.262767 3.665832 3.296584 3.602969 3.540366 2.821036 2.757550 9.715569 9.767247 10.265996 21.304498 16.526279 16.523008 16.515067 16.530828 16.548179 16.513669 16.506747 16.530483 16.735028 16.485640 16.488503 16.499136 34.722946 34.721155 34.812701 34.805350 57.391007 57.401216 369.636938 561.659077 561.680547 561.820286 561.839959 2.200068952491D+03 PT146.900S 2017-06-10T09:14:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl Si C C H H -0.188305 -0.194787 -0.188529 0.025370 0.869042 -0.378120 -0.461956 0.265456 0.251830 0.00000 -10.00348 -9.95828 -9.21551 -9.21203 -9.21030 -9.21026 -7.04166 -7.03602 -7.03413 -7.03410 -7.02747 -7.02699 -7.02489 -7.02461 -7.02329 -7.02326 -7.02299 -7.02295 -5.21938 -3.63144 -3.63105 -3.62758 -0.82687 -0.80305 -0.77609 -0.77354 -0.72071 -0.57274 -0.50137 -0.45666 -0.43300 -0.40004 -0.39237 -0.37138 -0.34955 -0.32070 -0.31905 -0.31624 -0.30860 -0.30410 -0.29656 -0.28947 -0.26622 -0.11727 -0.10998 -0.07707 -0.01790 -0.00835 0.02385 0.09199 0.14989 0.20922 0.22530 0.24824 0.27576 0.28842 0.30437 0.30799 0.33578 0.36370 0.47958 0.50138 0.55753 0.56189 0.57769 0.60822 0.61810 0.65733 0.66677 0.69275 0.69803 0.71972 0.72500 0.73508 0.75674 0.77415 0.77678 0.85421 0.91897 1.00268 1.11166 1.16274 4.65182 4.67939 4.75974 5.28269 5.80924 5.81086 5.84822 5.86351 5.87055 5.87079 5.87566 5.87997 5.88410 5.91030 5.91200 5.91904 8.58101 8.59708 8.69848 8.71783 22.34053 22.60855 142.60794 217.44348 217.46148 217.58608 217.60633 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 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 -100.73685 -100.73283 -100.73111 -100.73108 -65.60272 -10.00348 -9.95828 -9.21551 -9.21203 -9.21030 -9.21026 -7.04166 -7.03602 -7.03413 -7.03410 -7.02747 -7.02699 -7.02489 -7.02461 -7.02329 -7.02326 -7.02299 -7.02295 -5.21938 -3.63144 -3.63105 -3.62758 -0.82687 -0.80305 -0.77609 -0.77354 -0.72071 -0.57274 -0.50137 -0.45666 -0.43300 -0.40004 -0.39237 -0.37138 -0.34955 -0.32070 -0.31905 -0.31624 -0.30860 -0.30410 -0.29656 -0.28947 -0.26622 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-0.00032 -0.00030 -0.00068 -0.00061 0.00711 -0.00389 -0.00001 -0.00498 -0.00676 -0.00417 -0.00650 0.00003 -0.00657 -0.06363 0.02749 -0.08344 0.04697 -0.00010 0.03407 -0.11504 0.00016 0.00089 -0.00008 0.02293 0.04106 0.00012 0.00009 0.00548 -0.00002 -0.03990 0.00007 -0.18957 0.03953 -0.00058 0.08581 -1.03575 1.34954 -0.42053 1.06418 -0.00036 1.49045 0.47806 -0.01637 -0.00650 1.11182 0.00067 1.03290 1.70567 0.43719 0.00392 -0.27673 -0.00451 -0.27770 1.58330 0.00219 0.00762 -0.32288 -0.00663 -0.80181 0.49315 0.30914 -0.87922 0.04256 -0.93437 0.43994 -0.56954 -1.91607 3.22266 0.00015 0.17941 0.29207 -0.52603 0.04207 -0.00074 -0.00054 -0.04137 -0.03654 -0.00905 0.00036 0.12635 0.01780 0.00072 0.11988 0.04117 -0.00107 -0.21530 -0.19172 -0.15423 -0.08197 -0.05705 -0.08770 -0.00021 -0.04161 -0.03704 -0.03701 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00017 -0.00027 -0.00005 0.00005 0.00031 0.00016 0.00006 0.00002 -0.00005 0.00005 0.00000 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00010 -0.00009 -0.00029 0.00035 0.00000 -0.00020 0.02400 -0.00481 -0.00607 0.00000 -0.09328 -0.09653 0.15025 0.10461 0.13641 0.00003 0.00463 0.17021 -0.00020 0.02158 0.00009 -0.03641 -0.02068 -0.00014 -0.00002 -0.02401 0.00002 0.00405 0.00009 0.07159 0.05009 0.00009 -0.08449 -0.06206 0.08421 -0.04217 -0.16989 -0.00007 -0.07165 0.03079 -0.06101 0.00054 0.08747 0.00019 0.08326 -0.11727 0.00178 0.00056 -0.06074 -0.00080 -0.01290 -0.05397 -0.00200 -0.00032 0.02418 0.00027 0.10763 0.02742 -0.00860 -0.11226 0.00596 0.28966 -0.37469 -0.24848 0.89326 1.12796 0.00009 -0.02873 0.01181 0.02295 -0.00154 -0.00021 0.00019 -0.01185 0.00619 0.00156 -0.00011 0.01144 0.01184 -0.00005 -0.00273 -0.01489 0.00007 0.01617 0.01309 -0.02253 0.01592 0.00695 0.00448 0.00001 0.00270 0.00279 -0.00397 -0.00009 -0.00005 -0.00005 -0.00005 -0.00022 -0.00059 0.00109 -0.00248 -0.00137 -0.00187 -0.00098 -0.00056 0.00027 0.00016 -0.00018 0.00000 -0.00143 -0.00001 0.00019 0.00063 0.00061 0.00077 0.00071 -0.00324 0.00032 0.00001 0.00499 0.01735 -0.00865 -0.00324 -0.00004 -0.03296 -0.02538 0.06721 0.04453 0.07133 -0.00002 0.01025 0.11931 -0.00011 0.01895 -0.00035 -0.01227 0.01950 0.00003 0.00028 -0.06756 -0.00001 0.02212 0.00025 0.06602 0.14342 -0.00005 -0.24703 -0.64088 1.13881 0.00882 -2.38171 -0.00074 -1.16614 -0.04449 -0.43007 0.00567 0.12763 0.00166 -0.61644 -1.59676 -0.26388 -0.00338 0.14754 0.00383 0.36092 -1.63607 -0.00145 -0.00385 0.00250 0.00664 0.89442 -0.31256 -0.18716 0.26643 -0.00338 -0.81872 1.13104 0.10529 -1.27112 -3.43527 -0.00054 0.03447 -0.30411 0.27210 -0.09603 0.00364 -0.00069 0.07185 -0.03879 -0.00896 0.00084 -0.14058 -0.07017 -0.00062 -0.09411 0.04747 0.00082 0.03505 0.06649 0.23435 -0.00592 -0.06063 0.03836 0.00017 0.00767 0.01083 0.04996 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 0.74386 1.22399 0.97454 1.01198 1.07958 0.95887 1.79876 1.79774 1.79064 0.22784 0.22793 0.22842 0.86898 0.85591 0.76545 0.93663 0.92117 0.80622 0.74386 1.22399 0.97464 1.01170 1.08237 0.95765 1.80058 1.78577 1.80075 0.22760 0.22872 0.22765 0.89336 0.70391 0.89497 0.96059 0.73718 0.96083 0.74386 1.22399 0.97454 1.01198 1.07958 0.95887 1.79878 1.79765 1.79071 0.22784 0.22794 0.22841 0.86927 0.85465 0.76642 0.93700 0.91995 0.80724 0.74386 1.22399 0.97474 1.01077 1.09439 0.93327 1.79509 1.78938 1.80241 0.22788 0.22806 0.22773 0.82628 0.75621 0.91486 0.78607 0.69174 0.96474 0.74969 1.22039 0.89726 1.08370 0.90752 0.31403 1.97634 1.97109 1.97110 0.00837 0.00961 0.00986 0.47011 0.41776 0.41355 0.22792 0.23475 0.21486 1.17457 0.81408 0.74246 0.66976 0.85266 0.84271 0.82781 0.09679 0.03431 0.28921 1.17447 0.81419 0.76299 0.57108 0.95862 0.92363 0.71522 0.18695 0.11060 0.21474 0.50391 0.22910 0.50667 0.24079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl Si C C H H -0.218506 -0.216105 -0.218681 0.008520 0.902088 -0.344352 -0.432497 0.266996 0.252537 0.00000 -8.70090300e-01 -7.11800254e-01 -1.51662589e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2115 -1.8092 -0.0039 2.8573 -77.0830 -75.6384 -80.6450 3.7592 0.0103 0.0092 0.7058 2.1504 -2.8563 3.7592 0.0103 0.0092 -76.1626 -42.3963 -0.1016 -30.9527 -16.2680 -0.0626 -23.3753 -6.8753 -0.0947 -0.0114 -1145.0302 -749.5440 -553.5881 70.9935 -0.4271 54.5967 0.0808 -0.5938 0.0699 -311.3853 -297.5634 -224.0120 0.0815 -0.1671 16.2938 0 -2206.6144853 4.426E-9 4.97E-4 0.524761,1.5987949,-2.1235558,2.7948419,0.0076694,0.0068292 C01 [X(C2H2Cl4Si1)] -0.8700903 -0.7118003 -0.0015166 @ 0.000271140 -0.000179770 -0.000336227 0.000096832 -0.000422344 0.000002863 0.000271210 -0.000189977 0.000327720 0.000186947 -0.000415137 -0.000010868 -0.001839535 0.000962657 0.000000165 0.001215339 0.000058252 -0.000015092 -0.000147006 0.000061263 0.000050197 0.000036491 0.000075488 -0.000006063 -0.000091417 0.000049568 -0.000012696 193.9189 AuxInfo=1/0/N:7,6,4,1,2,3,5/E:(4,5,6)/CRV:1.3,2.3/rA:9ClClClClSiC3C3HH/rB:;;;s1s2s3;s4s5;s6;s7;s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000075545 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H2Cl4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.9189 0 1 AuxInfo=1/0/N:7,6,4,1,2,3,5/E:(4,5,6)/CRV:1.3,2.3/rA:9ClClClClSiC3C3HH/rB:;;;s1s2s3;s4s5;s6;s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31595.inp" -scrdir="/scratch/" chk=000075545-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 000075545 1 2 3 4 5 6 7 8 9 35 35 35 35 28 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 0 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| 0.001841 0.000489 0.010359 0.004628 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.109884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.4068976513 114 236 114 48 48 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 0 193.9189 AuxInfo=1/0/N:7,6,4,1,2,3,5/E:(4,5,6)/CRV:1.3,2.3/rA:9ClClClClSiC3C3HH/rB:;;;s1s2s3;s4s5;s6;s7;s7;/rC:;;;;;;;;; 0.000000 3.533847 0.000000 3.497171 3.534169 0.000000 4.710353 3.529916 4.715663 0.000000 2.172967 2.159211 2.172973 3.169409 0.000000 3.333006 3.352970 3.332669 1.821451 1.896432 0.000000 3.793725 4.645094 3.789411 2.763670 2.863886 1.353161 0.000000 4.791210 5.493762 4.788218 2.926759 3.889851 2.146155 1.095322 0.000000 3.529851 5.059322 3.520295 3.787858 3.008799 2.132219 1.096583 1.871425 0.000000 C2H2Cl4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 193.9189 AuxInfo=1/0/N:7,6,4,1,2,3,5/E:(4,5,6)/CRV:1.3,2.3/rA:9ClClClClSiC3C3HH/rB:;;;s1s2s3;s4s5;s6;s7;s7;/rC:;;;;;;;;; 1.0419358 0.7194518 0.6651365 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= 2211 NPrTT= 9464 LenC2= 1885 LenP2D= 5509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.74D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 107 107 107 107 107 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -2206.44765685082 -2206.46206903069 -0.014412179869 -2206.56160131296 -0.099532282265 -2206.55980863351 0.001792679449 -2206.61262333449 -0.052814700982 -2206.61409161949 -0.001468284997 -2206.61427495433 -0.000183334849 -2206.61428271353 -0.000007759197 -2206.61428369405 -0.000000980520 -2206.61444756883 -0.000163874780 -2206.61444771986 -0.000000151030 -2206.61444770861 0.000000011249 -2206.61444772380 -0.000000015184 -2206.61444772836 -0.000000004567 -2206.61444772848 -0.000000000116 -2206.61444772850 -0.000000000024 -2206.61444772852 -0.000000000018 -2206.61444773 17 2.200068981175e+03 -6.588758617802e+03 1.507668291247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482326. IVT= 59104 IEndB= 59104 NGot= 402653184 MDV= 381106791 LenX= 381106791 LenY= 381093354 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= 6555 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= 402652976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22424742. 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= 6555 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= 1.06D-14 3.33D-09 XBig12= 1.78D+02 8.41D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.06D-14 3.33D-09 XBig12= 2.82D+01 1.30D+00. 27 vectors produced by pass 2 Test12= 1.06D-14 3.33D-09 XBig12= 5.31D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 1.06D-14 3.33D-09 XBig12= 1.25D-03 8.10D-03. 27 vectors produced by pass 4 Test12= 1.06D-14 3.33D-09 XBig12= 1.13D-06 1.83D-04. 7 vectors produced by pass 5 Test12= 1.06D-14 3.33D-09 XBig12= 2.58D-10 3.45D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 3.33D-09 XBig12= 6.06D-14 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 145 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.457 8.937 91.956 0.004 -0.003 65.068 132.804 34.691 186.940 0.010 -0.007 118.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT129.800S 2017-06-10T09:15:41.000+02:00 -100.73686 -100.73283 -100.73111 -100.73107 -65.60272 -10.00348 -9.95828 -9.21551 -9.21203 -9.21030 -9.21026 -7.04167 -7.03602 -7.03413 -7.03410 -7.02747 -7.02700 -7.02489 -7.02461 -7.02329 -7.02326 -7.02298 -7.02295 -5.21938 -3.63144 -3.63105 -3.62758 -0.82687 -0.80305 -0.77609 -0.77354 -0.72071 -0.57274 -0.50137 -0.45666 -0.43300 -0.40004 -0.39237 -0.37138 -0.34955 -0.32070 -0.31905 -0.31624 -0.30860 -0.30410 -0.29656 -0.28947 -0.26622 -0.11727 -0.10998 -0.07707 -0.01791 -0.00835 0.02386 0.09199 0.14989 0.20922 0.22531 0.24826 0.27578 0.28843 0.30438 0.30798 0.33580 0.36372 0.47957 0.50136 0.55751 0.56190 0.57770 0.60821 0.61809 0.65732 0.66677 0.69275 0.69802 0.71972 0.72500 0.73506 0.75673 0.77415 0.77676 0.85420 0.91899 1.00266 1.11167 1.16274 4.65181 4.67939 4.75977 5.28270 5.80923 5.81086 5.84822 5.86348 5.87054 5.87079 5.87564 5.87998 5.88410 5.91034 5.91199 5.91904 8.58101 8.59708 8.69848 8.71782 22.34053 22.60856 142.60794 217.44348 217.46149 217.58607 217.60633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl Si C C H H -0.218532 -0.216084 -0.218710 0.008526 0.902144 -0.344363 -0.432506 0.266993 0.252532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl Cl Si C C -0.218532 -0.216084 -0.218710 0.008526 0.902144 -0.344363 0.087020 0.00000 5.90547200e-01 -9.56621513e-01 -2.54780524e-04 8.14570318e+01 8.93687936e+00 9.19564560e+01 4.43458308e-03 -2.95420936e-03 6.50676528e+01 -42.4978 -6.7847 -0.0020 -0.0019 0.0012 9.0111 11.2366 97.9548 109.2001 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 -42.4965 97.9539 109.1994 142.0140 159.2426 166.7970 249.7199 304.1766 396.1427 404.3962 528.5138 530.1044 546.5292 657.0029 757.3937 937.3745 1084.8712 1395.2080 1596.1463 3100.8264 3209.7373 6.8898 13.4519 18.2723 23.9826 17.9161 13.5987 17.0719 5.0961 6.2422 6.7079 15.7581 22.2940 17.8088 1.0489 3.2130 1.3274 1.9413 1.1884 4.8197 1.0627 1.1152 0.0073 0.0760 0.1284 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(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 -2206.6144477 4.781E-9 4.89E-4 0.0373012 0.0459145 C01 [X(C2H2Cl4Si1)] -0.8701699 -0.7118095 -0.0015225 -0.4663282 0.0440519 0.1481437 0.0993548 -0.3732602 -0.1813844 0.2030232 -0.1535022 -0.6460887 -0.3503789 -0.0990613 -0.0004546 -0.1399622 -0.7258432 -0.0022822 -0.0004805 -0.0020492 -0.3031698 -0.4656033 0.0451038 -0.1472709 0.1008603 -0.3761561 0.1838645 -0.2016328 0.1558023 -0.6439747 -0.3974782 0.360308 -0.0007206 0.2067862 -0.4565146 0.0003105 -0.0008583 0.0009632 -0.0087146 1.64903 0.1193687 -0.0002843 0.0625503 1.681722 0.0000405 -0.0006135 0.0001692 1.8745114 0.1538761 -0.4098642 0.0011692 -0.5242028 0.3316048 -0.0008894 0.0009994 -0.0011313 -0.4261959 -0.18401 -0.1072769 0.000263 0.1263925 -0.2484938 0.000186 0.0003712 -0.0006571 -0.2371846 -0.0070057 -0.0088356 -0.0005316 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