Gaussian 09 GINC-KIMIK2021 CBGUSER 000216938 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 356.0112609999999 0 1 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5209.inp" -scrdir="/scratch/" chk=000216938.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216938 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 35 35 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 4 5 6 8 9 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 20 21 21 21 22 22 4 5 6 7 12 15 16 10 10 17 12 13 14 22 18 23 19 24 20 25 26 21 27 28 18 19 29 30 31 32 33 34 35 36 1.6947 1.6975 1.6922 1.6309 1.62 1.4659 1.3768 1.4611 1.4713 1.2192 1.2206 1.4839 1.4828 1.4044 1.4022 1.3475 1.3942 1.0915 1.3967 1.0989 1.514 1.1105 1.1072 1.5143 1.1078 1.1068 1.4034 1.4015 1.0954 1.0964 1.1026 1.0994 1.0974 1.1007 1.0987 1.096 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|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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 6 3 3 3 8 8 9 12 12 13 4 4 11 11 11 18 11 11 19 5 5 5 20 20 25 6 6 6 21 21 27 10 10 18 13 13 17 14 14 17 15 15 15 31 31 32 16 16 16 34 34 35 1 1 2 3 3 3 3 3 3 4 5 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 5 6 7 6 7 7 12 15 16 9 17 17 13 14 14 11 22 22 18 23 23 19 24 24 20 25 26 25 26 26 21 27 28 27 28 28 18 19 19 17 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 12 12 97.3497 102.6258 114.9288 101.6188 120.535 116.617 116.6625 117.1206 116.5955 124.8955 117.6639 117.4406 118.9217 120.2124 120.8655 118.4821 116.4963 124.843 119.7528 120.0298 120.2174 119.6717 120.3417 119.9665 111.3273 100.0957 109.6407 112.2677 113.1634 109.5759 102.957 108.0739 109.4372 112.5704 112.5655 110.828 119.0719 119.3487 121.5791 119.0371 121.0626 119.9003 119.0933 120.7669 120.1392 111.4124 113.2214 111.3001 106.7214 107.0272 106.804 110.9929 111.5258 111.6256 106.1901 108.0101 108.2681 114.6779 122.9057 122.4057 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|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|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|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|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 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 8 8 9 9 13 13 14 14 12 12 14 14 12 12 13 13 4 4 11 11 11 11 23 23 11 11 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 10 10 19 19 10 10 18 18 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 5 5 5 6 6 6 12 12 15 15 15 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 12 12 12 15 15 15 16 16 16 11 22 20 25 26 21 27 28 18 19 18 19 4 22 4 22 18 23 18 23 19 24 19 24 1 2 1 2 17 29 17 29 17 30 17 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 29 13 29 14 30 14 30 161.1597 -95.1312 32.4881 -93.9433 161.4889 30.7717 -57.4276 42.9361 176.0317 50.8465 -133.7716 72.7487 -168.3889 -53.2451 172.9469 -67.7536 53.0293 177.4276 -2.7937 -2.5379 177.2408 83.3313 -91.6318 -96.4208 88.6161 -179.9819 0.1471 -0.2315 179.8975 179.9022 1.5359 0.155 -178.2113 4.3305 -174.4146 179.3838 0.6388 0.0898 -179.9075 179.9606 -0.0367 0.0604 -179.6801 178.4329 -1.3077 34.634 -85.6668 154.0067 -76.6638 163.0353 42.7089 158.6563 38.3554 -81.9711 55.3288 -62.8609 175.8839 -60.7997 -178.9895 59.7553 173.0641 54.8743 -66.3809 179.9009 -0.1018 0.1274 -179.8753 -179.976 -0.2338 -0.2031 179.5391 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|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|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|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|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|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 3.00e-01 1.00e-07 1.00e-06 177 216 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 36 36 36 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= 14878 NPrTT= 73654 LenC2= 12529 LenP2D= 37870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00271 0.00309 0.00337 0.00479 0.00573 0.00592 0.00929 0.00999 0.01614 0.01888 0.01987 0.02038 0.02090 0.02101 0.02104 0.02123 0.02142 0.02178 0.02583 0.02797 0.04096 0.05257 0.05561 0.05584 0.05649 0.05671 0.05800 0.05831 0.05858 0.09520 0.10962 0.11678 0.11919 0.13274 0.13377 0.14209 0.14525 0.15478 0.15673 0.15920 0.15930 0.15980 0.16006 0.16016 0.16058 0.16102 0.16130 0.17246 0.19920 0.20176 0.21509 0.22083 0.22373 0.22827 0.23398 0.24143 0.24444 0.24623 0.24733 0.25018 0.25051 0.25179 0.25533 0.29067 0.30898 0.31025 0.31915 0.32394 0.32818 0.32876 0.33005 0.33121 0.33344 0.33416 0.33640 0.33690 0.33891 0.34001 0.34090 0.34140 0.34192 0.34247 0.34333 0.34683 0.35906 0.36320 0.37430 0.40187 0.41720 0.43096 0.45076 0.45439 0.45854 0.46174 0.46899 0.48122 0.49966 0.58330 0.69324 0.93110 0.95443 RFO step: Lambda=-6.70838280D-09. 1 2 0.00139886 0.00000065 0.00000041 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.39327 3.39829 3.41617 3.23110 3.22044 2.98493 2.67578 2.84163 2.84066 2.43977 2.44183 2.80347 2.80564 2.68991 2.68624 2.58326 2.65435 2.06748 2.65776 2.06510 2.88505 2.08349 2.09031 2.87955 2.08517 2.09096 2.66868 2.66733 2.06529 2.06518 2.08499 2.08351 2.09091 2.08379 2.08430 2.08992 1.72382 1.85588 1.96946 1.76286 2.10868 2.00584 2.07815 2.10328 2.12132 2.16640 2.05931 2.05748 2.06232 2.13826 2.08173 2.01633 2.04727 2.21765 2.10826 2.07691 2.09789 2.10350 2.09391 2.08542 1.91664 1.80944 1.91091 1.95977 1.95933 1.90158 1.84024 1.88609 1.90232 1.96725 1.95986 1.90488 2.07581 2.07836 2.12900 2.06964 2.12841 2.08512 2.07404 2.12382 2.08527 1.93167 1.93408 1.91168 1.90195 1.88862 1.89489 1.92996 1.93724 1.91361 1.89280 1.89238 1.89692 1.98571 2.13278 2.16307 2.83164 -1.63172 0.58257 -1.27876 3.10802 0.87364 -1.18896 0.60243 2.90192 1.39472 -1.80885 1.83632 -2.34955 -0.32242 3.04403 -1.13149 0.93660 3.12169 -0.02620 -0.01977 3.11553 0.62746 -2.44510 -2.46882 0.74180 -3.12019 0.03857 -0.02240 3.13637 3.11089 -0.00190 0.01509 -3.09770 0.10315 -2.97319 -3.10854 0.09830 0.01364 -3.12247 3.13785 0.00174 0.00059 -3.12987 3.11351 -0.01695 0.98839 -1.12371 3.06931 -1.01500 -3.12710 1.06592 3.11855 1.00645 -1.08371 1.03100 -1.07053 3.11672 -1.02270 -3.12423 1.06302 3.10034 0.99881 -1.09712 3.13764 -0.00930 0.00253 3.13878 3.13847 -0.01400 -0.00962 3.12109 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 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0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00013 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00007 0.00001 -0.00003 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00006 -0.00004 -0.00008 0.00025 0.00026 0.00031 -0.00029 -0.00020 -0.00026 0.00009 0.00003 -0.00001 0.00000 -0.00001 0.00052 0.00054 0.00054 -0.00005 -0.00001 -0.00008 -0.00004 0.00013 0.00020 0.00008 0.00015 -0.00003 0.00001 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00006 0.00001 0.00011 -0.00007 0.00004 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00003 0.00006 0.00004 0.00007 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00010 0.00001 0.00001 0.00001 -0.00004 -0.00007 -0.00013 0.00005 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 0.00007 -0.00002 0.00000 -0.00007 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00051 0.00055 0.00048 0.00025 0.00021 0.00033 -0.00052 -0.00040 -0.00050 0.00058 0.00051 -0.00127 -0.00129 -0.00138 0.00043 0.00045 0.00044 -0.00008 -0.00003 -0.00012 -0.00007 0.00005 0.00013 0.00000 0.00009 0.00000 0.00005 0.00005 0.00009 0.00002 -0.00006 -0.00003 -0.00011 0.00006 0.00013 -0.00003 0.00004 -0.00003 0.00002 -0.00007 -0.00003 -0.00001 -0.00004 0.00007 0.00004 -0.00009 -0.00009 -0.00010 -0.00006 -0.00005 -0.00006 0.00006 0.00006 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00005 -0.00002 0.00001 0.00003 0.00006 3.39323 3.39829 3.41621 3.23110 3.22044 2.98494 2.67580 2.84165 2.84064 2.43978 2.44184 2.80344 2.80566 2.68992 2.68624 2.58326 2.65434 2.06748 2.65777 2.06511 2.88505 2.08348 2.09031 2.87955 2.08517 2.09096 2.66870 2.66733 2.06530 2.06519 2.08500 2.08350 2.09091 2.08379 2.08430 2.08992 1.72392 1.85589 1.96947 1.76286 2.10863 2.00578 2.07802 2.10334 2.12135 2.16639 2.05931 2.05748 2.06234 2.13824 2.08173 2.01628 2.04729 2.21768 2.10826 2.07691 2.09789 2.10350 2.09391 2.08542 1.91673 1.80938 1.91098 1.95974 1.95933 1.90151 1.84024 1.88611 1.90228 1.96726 1.95987 1.90488 2.07581 2.07838 2.12898 2.06966 2.12841 2.08510 2.07404 2.12381 2.08528 1.93165 1.93407 1.91165 1.90196 1.88864 1.89491 1.92996 1.93724 1.91359 1.89281 1.89239 1.89692 1.98575 2.13274 2.16306 2.83215 -1.63117 0.58305 -1.27851 3.10823 0.87397 -1.18948 0.60202 2.90142 1.39531 -1.80834 1.83505 -2.35084 -0.32380 3.04446 -1.13103 0.93704 3.12161 -0.02623 -0.01988 3.11546 0.62751 -2.44497 -2.46882 0.74188 -3.12019 0.03862 -0.02235 3.13646 3.11091 -0.00196 0.01506 -3.09781 0.10321 -2.97306 -3.10857 0.09835 0.01361 -3.12245 3.13778 0.00171 0.00058 -3.12991 3.11359 -0.01690 0.98830 -1.12380 3.06921 -1.01506 -3.12715 1.06586 3.11861 1.00651 -1.08366 1.03101 -1.07054 3.11673 -1.02272 -3.12427 1.06300 3.10032 0.99877 -1.09714 3.13767 -0.00931 0.00252 3.13873 3.13845 -0.01400 -0.00960 3.12114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004690 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291272e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 3 4 5 6 8 9 10 11 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 20 21 21 21 22 22 4 5 6 7 12 15 16 10 10 17 12 13 14 22 18 23 19 24 20 25 26 21 27 28 18 19 29 30 31 32 33 34 35 36 1.7956 1.7983 1.8078 1.7098 1.7042 1.5796 1.416 1.5037 1.5032 1.2911 1.2922 1.4835 1.4847 1.4234 1.4215 1.367 1.4046 1.0941 1.4064 1.0928 1.5267 1.1025 1.1061 1.5238 1.1034 1.1065 1.4122 1.4115 1.0929 1.0928 1.1033 1.1025 1.1065 1.1027 1.103 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 6 3 3 3 8 8 9 12 12 13 4 4 11 11 11 18 11 11 19 5 5 5 20 20 25 6 6 6 21 21 27 10 10 18 13 13 17 14 14 17 15 15 15 31 31 32 16 16 16 34 34 35 1 1 2 3 3 3 3 3 3 4 5 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 5 6 7 6 7 7 12 15 16 9 17 17 13 14 14 11 22 22 18 23 23 19 24 24 20 25 26 25 26 26 21 27 28 27 28 28 18 19 19 17 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 12 12 98.7677 106.3342 112.8417 101.0043 120.8182 114.9263 119.0691 120.5092 121.5426 124.1256 117.9897 117.8847 118.1621 122.5133 119.2746 115.5274 117.3001 127.0619 120.7944 118.998 120.2003 120.5214 119.9725 119.4858 109.8156 103.6734 109.4871 112.2863 112.2616 108.9526 105.4378 108.0648 108.9947 112.7154 112.2919 109.1418 118.9354 119.081 121.9826 118.5818 121.9491 119.4683 118.8336 121.6861 119.4773 110.6766 110.8144 109.5313 108.9738 108.2101 108.5689 110.5783 110.9958 109.6417 108.4495 108.4257 108.6856 113.7728 122.1991 123.9346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 8 8 9 9 13 13 14 14 12 12 14 14 12 12 13 13 4 4 11 11 11 11 23 23 11 11 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 10 10 19 19 10 10 18 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 4 4 4 5 5 5 6 6 6 12 12 15 15 15 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 12 12 12 15 15 15 16 16 16 11 22 20 25 26 21 27 28 18 19 18 19 4 22 4 22 18 23 18 23 19 24 19 24 1 2 1 2 17 29 17 29 17 30 17 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 29 13 29 14 30 14 162.241 -93.4907 33.3789 -73.2675 178.0764 50.0559 -68.1223 34.5165 166.2675 79.9118 -103.6392 105.2135 -134.6194 -18.4735 174.4098 -64.8295 53.6631 178.8598 -1.5012 -1.1325 178.5065 35.951 -140.094 -141.4532 42.5018 -178.774 2.21 -1.2834 179.7006 178.241 -0.1086 0.8646 -177.485 5.9103 -170.3513 -178.106 5.6324 0.7816 -178.9042 179.7858 0.1 0.0336 -179.3286 178.3912 -0.971 56.6306 -64.3837 175.8587 -58.1554 -179.1698 61.0726 178.6799 57.6656 -62.092 59.0719 -61.3368 178.575 -58.5966 -179.0053 60.9065 177.6366 57.2279 -62.8603 179.7733 -0.533 0.1452 179.839 179.821 -0.8024 -0.5515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0112609999999 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855769 0.000000 4.272451 5.191741 0.000000 2.890395 3.915641 1.692151 0.000000 4.586744 6.246455 1.630868 2.495830 0.000000 5.467820 6.020238 1.620016 2.585775 2.519600 0.000000 4.663034 5.179957 1.465881 2.665183 2.690307 2.627005 0.000000 8.897575 7.015520 6.962564 7.180267 8.550170 6.431215 6.508592 0.000000 8.894231 7.058345 7.190960 7.107965 8.680452 6.374284 7.172624 2.163107 0.000000 8.269875 6.435916 6.474036 6.506820 8.034319 5.835225 6.260942 1.219227 1.220579 0.000000 4.083249 3.111886 3.095254 2.457911 4.573599 3.315620 3.241295 4.943064 4.937605 4.256223 0.000000 2.677440 2.673710 2.617219 1.376801 3.773650 3.384991 3.015605 6.401317 6.389264 5.738915 1.482779 0.000000 4.903194 3.737918 4.001003 3.251771 5.361152 3.707977 4.426626 4.726301 4.125263 3.765133 1.404359 2.486959 0.000000 4.917716 3.712829 3.420634 3.369668 5.031046 3.709568 2.963774 4.136181 4.726246 3.768856 1.402230 2.501482 2.441107 0.000000 4.582228 6.581182 2.639554 3.335452 1.461141 3.873537 3.117016 9.492400 9.827429 9.079987 5.446213 4.453343 6.430864 5.758805 0.000000 5.773680 6.609691 2.631227 3.022137 2.828904 1.471305 3.937678 7.395733 6.945564 6.634241 4.130789 4.015220 4.156755 4.861506 4.288156 0.000000 6.800325 5.122289 5.150435 5.056942 6.725083 4.680036 5.007560 2.316993 2.315406 1.483902 2.772323 4.255035 2.410958 2.412171 7.741271 5.524041 0.000000 6.239603 4.723796 4.956205 4.518786 6.403197 4.389041 5.192809 3.574925 2.732531 2.489020 2.420621 3.769131 1.394220 2.815643 7.524501 4.905358 1.403380 0.000000 6.253128 4.705970 4.499713 4.605638 6.129221 4.389833 4.015639 2.741108 3.574927 2.490922 2.419947 3.780103 2.814133 1.396723 6.958093 5.516549 1.401481 2.448175 0.000000 3.409144 5.759947 3.236225 3.197759 2.456892 4.672999 3.647485 9.834152 10.122975 9.373817 5.369209 4.100881 6.403702 5.821612 1.514020 5.031585 7.947806 7.636340 7.155249 0.000000 7.051023 7.475706 3.866729 4.285378 4.267200 2.336053 4.956381 7.003737 6.309705 6.198296 4.724779 5.013799 4.386641 5.353012 5.721668 1.514347 5.358034 4.740132 5.647642 6.529907 0.000000 1.694666 1.697476 3.709046 2.316604 4.600026 4.676823 3.955614 7.236579 7.246166 6.603173 2.509460 1.347480 3.377405 3.373112 4.966409 5.197997 5.145906 4.645088 4.643855 4.200228 6.260363 0.000000 4.727149 3.872966 4.306469 3.260968 5.428911 3.977965 5.011538 5.693223 4.797279 4.646972 2.167452 2.690931 1.091504 3.427153 6.537290 4.049638 3.405704 2.160327 3.905583 6.415657 4.312013 3.413173 0.000000 4.766661 3.855982 3.288615 3.465055 4.822202 3.963477 2.421256 4.811500 5.698416 4.654605 2.174969 2.724064 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97453 1.00973 1.09629 0.90088 1.79248 1.80291 1.79334 0.22745 0.22685 0.22751 0.80038 0.93049 0.81083 0.67866 0.92863 0.71584 0.74383 1.22402 0.97468 1.00940 1.09662 0.90989 1.78941 1.79677 1.80249 0.22779 0.22740 0.22667 0.76049 0.85211 0.92788 0.62396 0.80593 0.90151 0.74219 1.22738 0.95311 1.02691 1.03613 0.10525 1.83328 1.83078 1.83169 0.16435 0.16530 0.16442 0.60273 0.57272 0.59221 0.16604 0.27871 0.24666 1.13228 0.85939 0.93047 0.94496 1.10834 1.06499 1.29304 0.33387 0.34907 0.49082 1.13229 0.85945 0.92875 0.94984 1.08906 1.27210 1.10065 0.36074 0.47712 0.35335 1.13232 0.85939 0.93049 0.96660 1.15243 1.25258 1.04909 0.39138 0.46741 0.29511 1.13251 0.85912 0.95530 1.00314 1.09460 1.14290 1.17004 0.37142 0.42187 0.44361 1.13260 0.85893 0.98287 0.90700 1.04373 1.01219 1.29284 0.27147 0.26740 0.40925 1.13260 0.85893 0.98232 0.90716 1.27240 1.05128 1.02563 0.40778 0.29255 0.25338 1.15950 0.83051 0.90149 0.55937 1.00484 0.97414 1.00416 0.19456 0.15560 0.17763 1.17432 0.81386 0.75651 0.40778 0.86850 0.87960 0.87455 -0.01498 0.02358 -0.01786 1.17428 0.81397 0.75798 0.22198 0.79308 0.86584 0.91664 0.00441 0.07162 -0.08788 1.17437 0.81397 0.75373 0.55427 0.88210 0.86991 0.87125 0.18183 0.18296 0.04514 1.17439 0.81394 0.75802 0.55349 0.84965 0.86677 0.90072 0.01736 0.13856 0.17246 1.17442 0.81420 0.75075 0.59653 0.96826 0.90416 0.70891 0.20545 0.10632 0.04030 1.17443 0.81419 0.75079 0.61454 0.78775 0.90779 0.88663 0.08487 0.15004 0.05137 1.17438 0.81395 0.77022 0.36259 0.83028 0.91241 0.83972 0.01694 -0.05630 -0.01401 1.17436 0.81403 0.75479 0.55242 0.85626 0.86332 0.90787 0.10379 0.14979 0.17821 1.17436 0.81402 0.75558 0.55747 0.89056 0.86881 0.86601 0.17495 0.16666 0.09352 1.17419 0.81439 0.72738 0.67288 0.93595 0.90414 0.89838 0.22476 0.15483 0.16239 1.17420 0.81432 0.72677 0.67991 0.92951 0.94013 0.86153 0.20849 0.23321 0.11073 1.17421 0.81397 0.73655 0.79893 0.81155 0.92512 0.90756 0.07669 0.22248 0.16273 0.51469 0.22598 0.50568 0.20291 0.51198 0.26209 0.51164 0.24535 0.51137 0.24125 0.51353 0.25552 0.50634 0.20764 0.50547 0.20708 0.50453 0.24442 0.51080 0.24891 0.51009 0.26148 0.50836 0.25116 0.51057 0.25435 0.51077 0.27551 5.8070 0.6110 -2.1001 6.2053 -151.6313 -149.7340 -153.3023 -5.7939 11.1745 6.3102 -0.0754 1.8219 -1.7464 -5.7939 11.1745 6.3102 -11.8503 65.2202 161.3470 -27.2266 -6.8130 -12.1564 46.9318 -8.2370 67.9524 21.7841 -5098.0158 -1998.2610 -4749.2664 509.4225 1337.1604 602.7510 175.5045 1229.9946 159.1884 -1074.1475 -1671.5232 -1085.9958 127.8097 329.3738 164.6109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0112609999999 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010243 0.000000 3.971408 5.331972 0.000000 2.988124 4.078374 1.807760 0.000000 4.447059 6.477864 1.709823 2.670916 0.000000 5.511655 6.347173 1.704182 2.811599 2.634413 0.000000 3.938668 5.146740 1.579559 2.824874 2.861082 2.769155 0.000000 9.063504 7.052498 7.774336 7.333744 9.289554 7.047738 7.916630 0.000000 9.208854 7.661855 7.492078 6.976915 8.740817 6.489142 8.072471 2.282187 0.000000 8.462020 6.716717 6.988905 6.473532 8.397418 6.177572 7.359885 1.291069 1.292163 0.000000 4.203619 3.282704 3.486948 2.453798 4.893704 3.692015 3.912969 5.029445 5.028387 4.292619 0.000000 2.776511 2.801289 2.785729 1.415960 3.996006 3.647369 3.210465 6.493425 6.471395 5.776114 1.484683 0.000000 5.204856 4.500529 3.875077 2.875064 5.047167 3.565397 4.712027 4.801419 4.176624 3.776363 1.423441 2.495063 0.000000 4.920418 3.278715 4.399872 3.693064 5.981431 4.528859 4.380103 4.182907 4.805148 3.780794 1.421498 2.548270 2.454735 0.000000 4.008090 6.582293 2.791999 3.330690 1.503724 4.079286 3.469358 10.433355 9.994441 9.580558 5.725746 4.533931 6.073774 6.797921 0.000000 6.347473 7.279322 2.800740 3.462414 2.974891 1.503212 4.149748 7.552557 6.535606 6.514496 4.464325 4.486829 3.876991 5.487783 4.447632 0.000000 6.985742 5.393387 5.655638 5.033224 7.088102 5.049896 6.046240 2.380235 2.379845 1.483533 2.809090 4.292706 2.421833 2.425920 8.198531 5.520618 0.000000 6.537022 5.430260 5.003300 4.241643 6.221578 4.329980 5.741293 3.651380 2.772812 2.494487 2.458937 3.796215 1.404624 2.837985 7.361519 4.514336 1.412206 0.000000 6.312507 4.467077 5.417772 4.835093 7.001584 5.150538 5.465387 2.777244 3.652055 2.495740 2.455475 3.830747 2.832043 1.406426 7.970519 5.957217 1.411489 2.469452 0.000000 3.926514 6.563668 3.700203 3.508403 2.479615 4.891401 4.617677 10.800582 10.196297 9.864100 5.938386 4.688247 6.151902 7.161258 1.526703 4.961119 8.466817 7.490490 8.343192 0.000000 7.640933 8.167425 4.044142 4.697116 4.443400 2.408539 5.157883 7.025502 5.835137 5.997750 5.058718 5.469802 4.258906 5.852008 5.935010 1.523792 5.310349 4.418457 5.970469 6.481966 0.000000 1.795641 1.798297 3.662119 2.376803 4.691177 4.839577 3.708602 7.294047 7.521462 6.721072 2.553300 1.367005 3.707774 3.184274 4.823284 5.738050 5.258318 4.938562 4.557270 4.866672 6.800456 0.000000 5.126645 4.952608 3.700822 2.577631 4.536896 3.413076 4.840288 5.775578 4.842207 4.662938 2.175566 2.678127 1.094065 3.441364 5.546090 3.381461 3.420108 2.171633 3.926011 5.452792 3.965866 3.899258 0.000000 4.627106 2.820085 4.616245 4.026145 6.226086 5.028203 4.241492 4.836588 5.771337 4.657658 2.183347 2.782260 3.446834 1.092804 6.875884 6.161256 3.417036 3.930469 2.164544 7.324033 6.631472 2.998912 4.345354 0.000000 5.015307 7.637670 3.530443 4.354746 2.064118 4.604890 4.081275 11.277482 10.798698 10.424102 6.712371 5.579716 7.007070 7.749345 1.102534 4.868789 9.082708 8.240968 8.881385 2.196155 6.289750 5.889841 6.461258 7.817188 0.000000 3.345158 5.999162 2.802727 3.327797 2.143478 4.355801 2.984104 10.319289 10.121702 9.572994 5.562507 4.273733 6.162727 6.481678 1.106143 5.038386 8.153830 7.473449 7.737793 2.198611 6.480654 4.325457 5.801341 6.390019 1.797589 0.000000 6.638566 7.960500 3.066666 3.965107 2.649700 2.122705 4.396381 8.640478 7.617973 7.614364 5.374723 5.168377 4.886434 6.431518 4.045380 1.103424 6.613566 5.601751 6.992684 4.621603 2.199553 6.309502 4.301907 7.019061 4.244066 4.787487 0.000000 5.961637 6.833197 2.998762 3.043258 3.103818 2.136985 4.499569 7.455434 6.306870 6.333509 4.083903 4.073725 3.333236 5.280692 4.432913 1.106491 5.276052 4.091560 5.793919 4.611285 2.196678 5.318390 2.595836 6.028137 5.011940 5.061898 1.800713 0.000000 7.379986 6.410673 5.638677 4.921353 6.673101 4.753586 6.543146 3.971714 2.425905 2.690091 3.460609 4.683021 2.189082 3.930474 7.876113 4.603686 2.169634 1.092907 3.448688 7.922495 4.283443 5.861843 2.533359 5.022939 8.704377 8.119208 5.671966 4.125099 0.000000 7.029852 4.944969 6.265238 5.799183 7.905081 6.008213 6.103215 2.432960 3.974673 2.692576 3.456084 4.731636 3.924406 2.187928 8.848365 6.896273 2.169038 3.448745 1.092849 9.294425 6.816898 5.294770 5.018448 2.518488 9.738721 8.535904 7.920458 6.814990 4.332704 0.000000 4.893322 7.345056 4.132075 3.979870 2.710365 4.993961 5.278235 11.048762 10.223200 10.028236 6.363652 5.268133 6.334881 7.667920 2.176625 4.730594 8.696605 7.598211 8.745864 1.103329 6.205400 5.637663 5.501607 7.963053 2.538601 3.111293 4.267297 4.326338 7.883566 9.746007 0.000000 3.160622 5.625861 3.536208 2.826196 2.774726 4.771557 4.488676 10.076182 9.512768 9.147770 5.143151 3.864253 5.393415 6.390735 2.177772 4.911039 7.728747 6.765436 7.588855 1.102545 6.405175 3.979704 4.716180 6.573675 3.108879 2.538807 4.813028 4.390428 7.239583 8.551086 1.795543 0.000000 4.159262 7.004469 4.635962 4.426505 3.438333 5.931880 5.337281 11.755190 11.221576 10.850634 6.812263 5.471494 7.125708 7.985003 2.164390 6.052255 9.429318 8.489797 9.226587 1.106462 7.573157 5.414456 6.451941 8.049084 2.541071 2.549191 5.662835 5.715683 8.952010 10.147954 1.790138 1.793550 0.000000 8.131953 8.713040 4.305320 5.298691 4.729237 2.640220 5.174384 7.359029 6.366964 6.459007 5.664159 6.053074 5.044084 6.295516 6.218409 2.172340 5.847950 5.157962 6.386040 6.978221 1.102692 7.344097 4.885825 6.974784 6.442172 6.705340 2.543707 3.108032 5.106690 7.123157 6.753779 7.011337 8.036345 0.000000 7.602254 7.716066 4.269105 4.662561 5.001228 2.665871 5.276920 5.948098 4.741829 4.909069 4.480706 5.168045 3.582659 5.139642 6.479819 2.177808 4.304280 3.484071 5.072323 6.972568 1.102963 6.529397 3.495460 6.001115 6.971976 6.909672 3.113133 2.537070 3.326208 5.896505 6.789139 6.732060 8.074485 1.789484 0.000000 8.395433 8.982592 4.922822 5.431357 5.053028 3.387054 6.150382 7.639193 6.174102 6.542048 5.870174 6.274181 4.900260 6.739755 6.491550 2.162863 5.977561 4.970916 6.794733 6.879306 1.105940 7.604697 4.453347 7.580230 6.781158 7.165148 2.545561 2.553548 4.610030 7.663784 6.434454 6.843938 7.961050 1.791632 1.794777 0.000000 0.2802173 0.1486205 0.1067009 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= 260 261 261 261 261 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 73654 LenC2= 12332 LenP2D= 36867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2230.81001127383 -2230.19030981223 0.619701461605 -2224.23727391806 5.953035894167 -2224.23696709103 0.000306827033 -2214.37701628754 9.859950803495 -2196.44064951609 17.936366771448 -2222.66314022512 -26.222490709028 -2228.47522379430 -5.812083569181 -2231.22796681864 -2.752743024344 -2231.35815869069 -0.130191872053 -2231.48418590999 -0.126027219300 -2231.46886205176 0.015323858234 -2231.48294210324 -0.014080051484 -2231.51735223563 -0.034410132385 -2231.51748937504 -0.000137139407 -2231.51753887781 -0.000049502771 -2231.51755693197 -0.000018054165 -2231.51755874402 -0.000001812049 -2231.51755964245 -0.000000898427 -2231.51755994364 -0.000000301190 -2231.51755998808 -0.000000044438 -2231.51755999381 -0.000000005735 -2231.51755999478 -0.000000000971 -2231.51755999511 -0.000000000329 -2231.51755999514 -0.000000000028 -2231.51755999521 -0.000000000072 -2231.51756000 26 2.225716990930e+03 -1.013433174881e+04 3.243821537988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28466411e+00 2.40403128e-01 -8.26235700e-01 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 17 17 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041474319 0.004949761 -0.036023240 -0.047654931 0.028503129 -0.008544195 0.059186083 0.043586830 0.029556083 0.015140074 0.016427139 -0.003366915 0.027392617 -0.010590841 0.002551455 -0.005942091 -0.004413417 0.032681596 -0.094645515 -0.072588879 -0.051676104 -0.067257039 -0.067622724 -0.013727786 0.007681569 0.061130584 0.073297502 0.049060467 0.005683191 -0.048906609 0.005945646 0.003272608 -0.007708970 -0.014446543 0.014464284 -0.004570926 0.003707501 0.004119448 0.002374649 -0.004387520 -0.009367014 -0.008193946 0.023080095 -0.012173242 -0.005618445 0.006708632 0.001047782 0.016820823 0.006744714 0.000458967 -0.006238929 -0.002746887 0.007204408 0.012957942 -0.011225055 -0.008473267 0.001252036 -0.000911343 0.006848436 -0.009446031 -0.000183568 0.000695023 0.008731670 -0.001802995 -0.018116632 0.029119617 0.001266099 0.001702323 -0.000325006 0.000118162 0.003845795 0.002988813 -0.004771021 -0.001345502 -0.006933658 0.001029781 0.000681956 -0.000813386 -0.001026697 0.004023376 0.000202666 0.001939756 -0.001295969 -0.000075119 -0.001225298 -0.001386574 -0.000625845 0.000916772 0.002020201 0.001322719 0.001973009 -0.001684810 0.001854877 -0.003049131 -0.001342831 0.001025314 0.003142309 -0.003799213 -0.003635046 0.001962384 -0.002836370 -0.001119472 -0.002310140 0.003484835 -0.001577683 0.005115789 0.002887207 0.002389550 0.094645515 0.023398605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2231.57877396528 -2231.57878386223 -0.000009896950 -2231.57878309327 0.000000768954 -2231.57878400592 -0.000000912649 -2231.57878399757 0.000000008346 -2231.57878401590 -0.000000018323 -2231.57878402035 -0.000000004457 -2231.57878402070 -0.000000000348 -2231.57878402069 0.000000000015 -2231.57878402068 0.000000000007 -2231.57878402 10 2.223498588884e+03 -9.946276441530e+03 3.151273569648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 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 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 -100.747592 -100.745288 -76.539296 -18.830421 -18.818576 -18.817658 -18.806700 -18.806492 -18.774056 -14.217266 -10.035212 -10.014961 -9.987333 -9.978499 -9.977829 -9.966790 -9.949927 -9.948985 -9.948036 -9.947540 -9.907277 -9.905149 -9.226342 -9.223873 -7.052774 -7.050284 -7.038017 -7.037699 -7.035675 -7.035217 -6.508049 -4.724463 -4.724315 -4.723895 -1.115626 -1.010421 -0.973363 -0.960433 -0.951959 -0.907270 -0.857367 -0.830940 -0.789551 -0.764856 -0.720687 -0.720205 -0.706267 -0.705086 -0.651717 -0.613998 -0.592521 -0.584969 -0.566803 -0.556663 -0.528648 -0.508608 -0.493164 -0.489170 -0.477792 -0.474943 -0.459912 -0.444496 -0.441292 -0.436895 -0.431426 -0.430466 -0.419633 -0.415061 -0.403690 -0.390610 -0.380405 -0.379833 -0.367810 -0.365085 -0.362205 -0.352301 -0.347390 -0.345115 -0.341581 -0.322462 -0.320328 -0.316142 -0.307273 -0.303269 -0.297625 -0.291614 -0.278748 -0.276244 -0.272761 -0.268566 -0.265625 -0.262952 -0.261709 -0.244687 -0.231415 -0.148144 -0.098371 -0.086855 -0.075939 -0.072655 -0.033317 -0.026765 -0.010337 0.004421 0.035586 0.046283 0.062559 0.067438 0.073784 0.082502 0.093594 0.100873 0.103189 0.106630 0.124038 0.130550 0.131543 0.142694 0.144311 0.147887 0.150704 0.155129 0.158015 0.168420 0.172198 0.176025 0.179476 0.184191 0.187585 0.197710 0.208468 0.223005 0.232109 0.236373 0.250064 0.250874 0.255000 0.265555 0.269488 0.270937 0.278838 0.283073 0.293567 0.296776 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0.06356 -0.03024 0.02890 -0.11394 -0.03569 -0.01656 -0.02448 0.00122 0.00338 -0.00260 0.00035 0.00185 0.00265 0.01950 0.00402 -0.00662 0.00256 0.00961 0.03234 -0.07635 -0.00519 0.00134 -0.01454 -0.00624 -0.12174 -0.01686 0.00418 0.00207 -0.00128 0.01559 0.00032 0.00260 0.00090 0.00796 0.00020 0.00471 0.00071 -0.00136 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74386 1.22398 0.97497 1.01008 1.09923 0.91116 1.79464 1.80145 1.79068 0.22762 0.22753 0.22796 0.82315 0.90538 0.77326 0.76542 0.92987 0.70061 0.74386 1.22397 0.97514 1.00961 1.10052 0.91762 1.78526 1.80014 1.80140 0.22853 0.22761 0.22686 0.70206 0.88902 0.91213 0.60448 0.90312 0.89583 0.74231 1.22723 0.95508 1.02589 1.05638 0.22759 1.82932 1.82901 1.82888 0.16534 0.16558 0.16542 0.55357 0.54671 0.54853 0.22349 0.25885 0.25739 1.13245 0.85928 0.94257 0.94773 1.04092 1.06350 1.28969 0.30461 0.43669 0.50239 1.13244 0.85937 0.93863 0.95690 1.01922 1.30838 1.06983 0.35759 0.53192 0.35582 1.13247 0.85931 0.94229 0.96523 1.17733 1.23389 0.97951 0.43575 0.46704 0.31118 1.13276 0.85897 0.97352 1.00452 1.10102 1.05278 1.14774 0.43537 0.40091 0.46194 1.13277 0.85882 0.99198 0.93102 0.89216 1.06510 1.32704 0.20149 0.36181 0.44098 1.13276 0.85882 0.99148 0.93092 1.23595 1.00107 1.04798 0.38852 0.32827 0.29200 1.15967 0.83046 0.89504 0.64562 0.96114 0.95874 0.98810 0.10444 0.25591 0.17487 1.17438 0.81391 0.75884 0.44473 0.90853 0.80954 0.87913 -0.15288 0.09634 -0.04839 1.17439 0.81400 0.76252 0.26045 0.76100 0.85340 0.92352 -0.03916 0.18522 -0.22787 1.17438 0.81398 0.75417 0.56461 0.93702 0.78984 0.88436 0.16770 0.17970 0.04156 1.17439 0.81399 0.75446 0.56867 0.89333 0.80044 0.91579 0.04549 0.20748 0.14938 1.17449 0.81422 0.75374 0.60393 0.93297 0.94109 0.68409 0.15259 0.11133 0.06870 1.17448 0.81420 0.75379 0.60731 0.82969 0.88939 0.84070 0.11167 0.14254 0.04630 1.17441 0.81399 0.77009 0.36649 0.89438 0.86217 0.81220 -0.13412 0.10937 -0.05077 1.17437 0.81403 0.75482 0.56296 0.89157 0.79931 0.92730 0.07059 0.19830 0.16810 1.17438 0.81404 0.75627 0.56159 0.94710 0.78570 0.88238 0.17229 0.17873 0.07952 1.17423 0.81441 0.72880 0.67100 0.93207 0.86884 0.91954 0.21329 0.12023 0.19618 1.17422 0.81435 0.72641 0.68698 0.92786 0.93915 0.85381 0.20306 0.22933 0.10512 1.17449 0.81394 0.72687 0.91455 0.75764 0.88594 0.86309 0.08780 0.25191 0.09357 0.51228 0.23179 0.51205 0.21579 0.51428 0.24888 0.51286 0.25665 0.51300 0.24018 0.51558 0.27215 0.50646 0.20390 0.50581 0.20391 0.50863 0.26234 0.50683 0.24428 0.50573 0.27915 0.50729 0.25028 0.50845 0.25158 0.50571 0.28140 Mulliken charges: 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 Cl Cl P O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.069153 0.052832 1.393439 -0.519834 -0.530099 -0.503998 -0.569530 -0.203165 -0.207767 0.025999 0.315868 0.532530 -0.307318 -0.323411 -0.237138 -0.210075 0.381789 -0.361356 -0.351990 -0.638584 -0.660299 -0.569800 0.255924 0.272157 0.236835 0.230490 0.246818 0.212267 0.289644 0.290288 0.229026 0.248893 0.215112 0.242436 0.239970 0.212890 0.00000 2.31303637e+00 4.55043540e-01 -9.83032770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8792 1.1566 -2.4986 6.4919 -140.9994 -161.6577 -158.4252 0.9135 11.5707 -5.1126 12.6947 -7.9636 -4.7311 0.9135 11.5707 -5.1126 59.5294 214.2610 187.0182 -8.0706 9.3561 -11.6402 97.6963 17.1000 94.5477 33.8348 -5219.1614 -1783.4955 -6133.7024 911.2336 1064.1089 949.3031 -483.6051 1063.7435 -517.3942 -1095.9315 -1894.5356 -1287.2937 -129.1785 298.1563 316.9057 0 -2231.578784 3.239E-9 6.354E-6 9.4382046,-5.9207462,-3.5174584,0.6791727,8.6025152,-3.8010683 C01 [X(C12H14Cl2N1O6P1)] 2.3130364 0.4550435 -0.9830328 @ -0.000007749 -0.000005891 0.000006934 -0.000004286 -0.000008180 0.000003703 0.000008266 -0.000007115 0.000005514 0.000009922 0.000020284 0.000005234 -0.000001629 -0.000004384 0.000002656 0.000000898 0.000017109 -0.000002811 0.000001606 -0.000007243 0.000002221 -0.000002945 -0.000005327 0.000007408 0.000006529 0.000003435 0.000007183 0.000009344 -0.000000176 -0.000006394 0.000000343 -0.000002341 0.000008827 -0.000019554 -0.000015144 -0.000017137 -0.000001958 0.000002318 0.000002249 -0.000000130 -0.000006970 0.000005043 -0.000003789 0.000000071 0.000001970 0.000006995 -0.000002783 -0.000002447 -0.000006155 -0.000002574 0.000010438 0.000005611 -0.000000788 -0.000003717 0.000001168 -0.000004288 0.000005012 -0.000002875 0.000002280 -0.000009960 0.000006760 0.000004570 0.000001160 -0.000006516 -0.000006968 -0.000001331 -0.000002733 0.000002527 -0.000001694 -0.000001731 -0.000006075 0.000005589 -0.000005243 0.000002785 -0.000006472 0.000004083 -0.000003346 -0.000006781 0.000004710 0.000008373 -0.000003617 -0.000000646 0.000004469 -0.000004969 0.000000414 0.000002345 -0.000000077 0.000000940 -0.000005899 0.000006917 -0.000003084 0.000003517 -0.000004468 -0.000009934 -0.000001422 -0.000004905 -0.000005560 0.000000628 -0.000006527 0.000008230 0.000006066 0.000000615 0.000004483 0.000006891 -0.000000445 0.000006218 0.000009246 -0.000004920 356.0112609999999 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216938 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H14Cl2NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.0112609999999 0 1 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31059.inp" -scrdir="/scratch/" chk=000216938-Freq.chk nprocshared=4 mem=7GB #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 000216938 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 35 35 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000058 0.099630 0.028521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.874525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2339.9254272644 272 620 272 95 95 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0112609999999 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010244 0.000000 3.971408 5.331971 0.000000 2.988124 4.078374 1.807760 0.000000 4.447059 6.477864 1.709823 2.670916 0.000000 5.511655 6.347173 1.704183 2.811600 2.634414 0.000000 3.938668 5.146740 1.579559 2.824874 2.861082 2.769155 0.000000 9.063504 7.052498 7.774335 7.333744 9.289554 7.047737 7.916630 0.000000 9.208855 7.661855 7.492078 6.976916 8.740817 6.489141 8.072472 2.282187 0.000000 8.462020 6.716717 6.988905 6.473532 8.397418 6.177571 7.359885 1.291069 1.292163 0.000000 4.203619 3.282704 3.486947 2.453798 4.893704 3.692014 3.912968 5.029445 5.028388 4.292619 0.000000 2.776512 2.801289 2.785729 1.415960 3.996006 3.647370 3.210466 6.493425 6.471396 5.776114 1.484683 0.000000 5.204857 4.500529 3.875077 2.875065 5.047167 3.565397 4.712027 4.801419 4.176624 3.776363 1.423441 2.495064 0.000000 4.920418 3.278715 4.399872 3.693065 5.981431 4.528859 4.380103 4.182907 4.805149 3.780795 1.421499 2.548270 2.454736 0.000000 4.008089 6.582292 2.791999 3.330690 1.503724 4.079286 3.469358 10.433355 9.994442 9.580558 5.725746 4.533931 6.073775 6.797921 0.000000 6.347473 7.279322 2.800740 3.462414 2.974891 1.503212 4.149748 7.552557 6.535607 6.514496 4.464325 4.486830 3.876991 5.487783 4.447632 0.000000 6.985743 5.393388 5.655639 5.033225 7.088103 5.049896 6.046240 2.380235 2.379844 1.483532 2.809090 4.292707 2.421833 2.425920 8.198532 5.520619 0.000000 6.537023 5.430260 5.003300 4.241643 6.221578 4.329979 5.741293 3.651379 2.772812 2.494486 2.458937 3.796215 1.404624 2.837985 7.361520 4.514336 1.412206 0.000000 6.312507 4.467077 5.417772 4.835094 7.001584 5.150538 5.465387 2.777243 3.652055 2.495740 2.455475 3.830748 2.832044 1.406427 7.970520 5.957218 1.411489 2.469452 0.000000 3.926514 6.563668 3.700203 3.508402 2.479615 4.891401 4.617677 10.800582 10.196297 9.864100 5.938385 4.688247 6.151902 7.161258 1.526703 4.961118 8.466818 7.490490 8.343193 0.000000 7.640934 8.167425 4.044143 4.697117 4.443400 2.408539 5.157883 7.025502 5.835137 5.997749 5.058718 5.469802 4.258906 5.852009 5.935010 1.523793 5.310349 4.418457 5.970470 6.481966 0.000000 1.795642 1.798297 3.662118 2.376804 4.691177 4.839577 3.708602 7.294047 7.521463 6.721072 2.553300 1.367005 3.707774 3.184274 4.823284 5.738050 5.258319 4.938563 4.557270 4.866672 6.800457 0.000000 5.126645 4.952607 3.700822 2.577632 4.536897 3.413077 4.840288 5.775578 4.842207 4.662938 2.175566 2.678128 1.094064 3.441364 5.546091 3.381462 3.420108 2.171633 3.926012 5.452793 3.965866 3.899259 0.000000 4.627106 2.820084 4.616245 4.026145 6.226087 5.028203 4.241493 4.836588 5.771337 4.657658 2.183347 2.782260 3.446834 1.092804 6.875884 6.161256 3.417036 3.930468 2.164544 7.324033 6.631473 2.998912 4.345354 0.000000 5.015307 7.637670 3.530443 4.354746 2.064118 4.604891 4.081276 11.277482 10.798699 10.424102 6.712371 5.579716 7.007070 7.749345 1.102535 4.868789 9.082709 8.240968 8.881386 2.196155 6.289750 5.889841 6.461258 7.817188 0.000000 3.345158 5.999161 2.802726 3.327796 2.143478 4.355802 2.984104 10.319288 10.121702 9.572993 5.562506 4.273732 6.162727 6.481677 1.106142 5.038385 8.153830 7.473449 7.737792 2.198611 6.480654 4.325457 5.801341 6.390018 1.797590 0.000000 6.638565 7.960500 3.066666 3.965107 2.649700 2.122705 4.396381 8.640478 7.617973 7.614364 5.374722 5.168377 4.886434 6.431519 4.045380 1.103424 6.613567 5.601752 6.992685 4.621602 2.199554 6.309502 4.301908 7.019061 4.244066 4.787486 0.000000 5.961637 6.833197 2.998762 3.043258 3.103818 2.136985 4.499569 7.455434 6.306870 6.333509 4.083903 4.073725 3.333236 5.280693 4.432914 1.106491 5.276052 4.091560 5.793919 4.611285 2.196678 5.318390 2.595836 6.028137 5.011940 5.061898 1.800713 0.000000 7.379986 6.410673 5.638677 4.921353 6.673101 4.753586 6.543145 3.971714 2.425905 2.690091 3.460609 4.683020 2.189081 3.930474 7.876113 4.603687 2.169633 1.092906 3.448688 7.922495 4.283443 5.861844 2.533359 5.022938 8.704377 8.119207 5.671966 4.125100 0.000000 7.029852 4.944969 6.265238 5.799184 7.905082 6.008213 6.103215 2.432960 3.974674 2.692577 3.456084 4.731636 3.924406 2.187928 8.848365 6.896274 2.169038 3.448745 1.092848 9.294425 6.816898 5.294770 5.018448 2.518488 9.738721 8.535903 7.920458 6.814990 4.332704 0.000000 4.893322 7.345056 4.132074 3.979869 2.710365 4.993961 5.278235 11.048761 10.223200 10.028236 6.363651 5.268133 6.334880 7.667920 2.176625 4.730593 8.696605 7.598210 8.745864 1.103329 6.205400 5.637663 5.501607 7.963053 2.538601 3.111294 4.267297 4.326337 7.883566 9.746007 0.000000 3.160622 5.625861 3.536209 2.826195 2.774726 4.771558 4.488676 10.076182 9.512769 9.147770 5.143151 3.864253 5.393416 6.390735 2.177772 4.911040 7.728748 6.765436 7.588856 1.102545 6.405176 3.979704 4.716180 6.573675 3.108879 2.538807 4.813028 4.390428 7.239583 8.551086 1.795543 0.000000 4.159262 7.004469 4.635962 4.426504 3.438333 5.931881 5.337282 11.755190 11.221577 10.850634 6.812263 5.471494 7.125708 7.985003 2.164390 6.052255 9.429318 8.489798 9.226588 1.106463 7.573157 5.414456 6.451941 8.049084 2.541071 2.549191 5.662835 5.715684 8.952011 10.147955 1.790139 1.793550 0.000000 8.131953 8.713041 4.305321 5.298692 4.729238 2.640220 5.174384 7.359029 6.366964 6.459007 5.664159 6.053075 5.044085 6.295517 6.218410 2.172341 5.847951 5.157963 6.386041 6.978221 1.102693 7.344098 4.885826 6.974785 6.442172 6.705340 2.543708 3.108033 5.106690 7.123158 6.753779 7.011338 8.036346 0.000000 7.602253 7.716066 4.269105 4.662561 5.001228 2.665870 5.276920 5.948099 4.741830 4.909069 4.480706 5.168045 3.582659 5.139643 6.479819 2.177808 4.304281 3.484071 5.072324 6.972567 1.102962 6.529397 3.495461 6.001115 6.971975 6.909671 3.113133 2.537069 3.326209 5.896506 6.789138 6.732060 8.074485 1.789484 0.000000 8.395433 8.982593 4.922822 5.431358 5.053029 3.387055 6.150382 7.639193 6.174103 6.542048 5.870174 6.274181 4.900261 6.739756 6.491551 2.162863 5.977562 4.970917 6.794734 6.879307 1.105940 7.604698 4.453348 7.580230 6.781159 7.165148 2.545562 2.553548 4.610031 7.663785 6.434454 6.843939 7.961051 1.791633 1.794777 0.000000 C12H14Cl2NO6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0112609999999 AuxInfo=1/0/N:20,21,15,16,13,14,18,19,11,17,12,22,1,2,10,8,9,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:36ClClP4OOOO1O1O1NC3C3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;;s4s11;s11;s11;s5;s6;s10;s13s17;s14s17;s15;s16;s1s2s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2802173 0.1486205 0.1067009 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= 14878 NPrTT= 73654 LenC2= 12332 LenP2D= 36867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2230.82386922819 -2230.90704219102 -0.083172962828 -2230.36397862845 0.543063562574 -2230.92224890617 -0.558270277726 -2231.41094778016 -0.488698873986 -2231.06522614200 0.345721638155 -2231.50653748535 -0.441311343347 -2231.55279020315 -0.046252717796 -2231.56657759495 -0.013787391800 -2231.57740314018 -0.010825545231 -2231.57861911520 -0.001215975024 -2231.57870448810 -0.000085372894 -2231.57871565220 -0.000011164105 -2231.57882120656 -0.000105554355 -2231.57882038777 0.000000818784 -2231.57882188367 -0.000001495893 -2231.57882199460 -0.000000110931 -2231.57882217405 -0.000000179456 -2231.57882219972 -0.000000025663 -2231.57882220400 -0.000000004286 -2231.57882220411 -0.000000000104 -2231.57882220420 -0.000000000093 -2231.57882220415 0.000000000047 -2231.57882220 23 2.223498601836e+03 -9.946276300436e+03 3.151273449131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446738. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 8.38D+02 2.09D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 4.00D+02 5.19D+00. 108 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.54D+00 2.01D-01. 108 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.60D-03 3.85D-03. 91 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.84D-07 6.12D-05. 22 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 5.66D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.29D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.068 -27.558 218.278 9.775 25.172 141.121 558.202 -75.645 436.906 30.682 113.521 320.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3549.800S 2017-11-21T20:25:10.000+01:00 -100.74760 -100.74530 -76.53928 -18.83043 -18.81856 -18.81765 -18.80671 -18.80650 -18.77404 -14.21727 -10.03520 -10.01496 -9.98734 -9.97849 -9.97783 -9.96681 -9.94993 -9.94899 -9.94805 -9.94754 -9.90728 -9.90514 -9.22635 -9.22388 -7.05278 -7.05030 -7.03802 -7.03771 -7.03568 -7.03523 -6.50803 -4.72444 -4.72430 -4.72388 -1.11563 -1.01042 -0.97336 -0.96044 -0.95195 -0.90726 -0.85737 -0.83094 -0.78956 -0.76486 -0.72068 -0.72021 -0.70627 -0.70508 -0.65172 -0.61399 -0.59253 -0.58497 -0.56680 -0.55666 -0.52865 -0.50861 -0.49317 -0.48917 -0.47779 -0.47495 -0.45992 -0.44449 -0.44129 -0.43689 -0.43143 -0.43047 -0.41963 -0.41507 -0.40369 -0.39060 -0.38041 -0.37983 -0.36781 -0.36509 -0.36221 -0.35230 -0.34738 -0.34512 -0.34158 -0.32247 -0.32033 -0.31614 -0.30727 -0.30328 -0.29762 -0.29163 -0.27874 -0.27625 -0.27276 -0.26855 -0.26563 -0.26296 -0.26170 -0.24470 -0.23141 -0.14815 -0.09837 -0.08685 -0.07595 -0.07265 -0.03331 -0.02676 -0.01032 0.00443 0.03560 0.04629 0.06257 0.06744 0.07379 0.08252 0.09361 0.10088 0.10322 0.10663 0.12404 0.13055 0.13155 0.14269 0.14433 0.14790 0.15071 0.15515 0.15801 0.16842 0.17220 0.17603 0.17948 0.18420 0.18760 0.19771 0.20846 0.22296 0.23214 0.23637 0.25004 0.25091 0.25501 0.26556 0.26950 0.27097 0.27885 0.28311 0.29360 0.29676 0.30069 0.30835 0.31622 0.32016 0.32444 0.33113 0.33503 0.35304 0.35580 0.36080 0.36732 0.37662 0.38531 0.39221 0.39936 0.40928 0.41670 0.41949 0.43460 0.44344 0.46346 0.47036 0.48989 0.49191 0.50716 0.52456 0.53504 0.54561 0.55381 0.56468 0.57769 0.58839 0.59574 0.61670 0.62337 0.63694 0.64466 0.65801 0.66230 0.66603 0.68107 0.68485 0.69337 0.70084 0.71635 0.72977 0.73122 0.73868 0.74716 0.78028 0.79149 0.80294 0.82016 0.83063 0.84054 0.84554 0.85381 0.87277 0.88137 0.89048 0.90464 0.90626 0.92114 0.94896 0.96445 0.98907 1.00336 1.00481 1.03100 1.03232 1.04018 1.05505 1.06588 1.06760 1.07749 1.08471 1.10188 1.11422 1.12947 1.14094 1.15568 1.19674 1.24434 1.26249 1.28633 1.35285 1.36853 1.46104 1.50125 1.53869 1.54635 1.61321 1.73612 1.76480 4.61823 4.65864 4.72315 5.83925 5.85290 5.85566 5.87806 5.88822 5.91498 6.20014 8.69101 8.82766 22.21674 22.41712 22.45437 22.47405 22.53729 22.54164 22.59679 22.60067 22.60616 22.64097 22.68308 22.74219 31.33681 41.41369 41.44204 41.46374 41.46738 41.54268 41.54745 166.55511 217.57834 217.73536 1-A. Mulliken charges: 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 Cl Cl P O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.069095 0.052802 1.393682 -0.519799 -0.530057 -0.504019 -0.569675 -0.203159 -0.207758 0.025978 0.315755 0.532354 -0.307297 -0.323482 -0.237297 -0.209966 0.381885 -0.361362 -0.352029 -0.638387 -0.660326 -0.569598 0.255998 0.272149 0.236827 0.230523 0.246803 0.212242 0.289651 0.290290 0.228985 0.248838 0.215071 0.242431 0.239973 0.212882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl P O O O O O O N C C C C C C C C C C C C 0.069095 0.052802 1.393682 -0.519799 -0.530057 -0.504019 -0.569675 -0.203159 -0.207758 0.025978 0.315755 0.532354 -0.051298 -0.051334 0.230053 0.249079 0.381885 -0.071711 -0.061739 0.054508 0.034959 -0.569598 0.00000 -2.12450202e+00 -5.69115600e-01 -1.29726198e+00 3.08067900e+02 -2.75583342e+01 2.18278242e+02 9.77498785e+00 2.51723240e+01 1.41121111e+02 -8.6586 -0.0021 -0.0017 -0.0008 1.8622 7.3874 12.1634 22.9547 30.9602 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 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 11.1646 22.8085 30.9060 38.1691 39.3800 52.2884 57.8789 60.0243 69.6869 73.4887 94.6645 101.2481 119.3906 156.5878 168.6874 178.7279 194.7453 224.6155 239.1458 241.5134 242.6499 265.8480 283.7029 302.0095 328.5603 339.4772 361.4578 387.7281 402.3167 410.8279 433.3782 456.2823 472.1202 484.9610 509.3814 579.7020 619.5688 642.9650 651.6370 663.5726 672.1647 700.3431 747.8030 764.3867 802.9825 803.6276 810.7209 853.2539 867.8067 871.1845 880.4527 887.5458 992.6611 997.9182 1003.1990 1004.9099 1011.1375 1041.0776 1070.8246 1093.2315 1097.2020 1105.8120 1114.5825 1127.1293 1148.1575 1183.8066 1219.1152 1247.6996 1250.7297 1264.4858 1299.0384 1350.0754 1351.5823 1361.3315 1393.5486 1394.9891 1396.0914 1414.0774 1455.0095 1459.5502 1473.9468 1476.0195 1476.4277 1486.6829 1487.4826 1587.1309 1601.8072 1607.0810 2992.4308 2996.3744 3003.6186 3012.4642 3075.9281 3083.9857 3088.6816 3093.9099 3114.9374 3116.4382 3161.3521 3171.2667 3185.1686 3190.9843 4.8962 4.6518 4.0833 5.7649 5.0687 5.8584 9.8077 2.6693 6.2970 3.2484 6.5814 2.9414 9.8037 4.6684 6.2620 5.0847 5.1379 5.2640 2.8895 2.0500 1.3894 7.3284 3.7998 12.5997 8.1911 6.0975 6.4380 10.1216 5.0734 2.9703 8.0624 6.3855 5.9591 7.7458 7.5023 6.9169 7.2929 7.1043 9.0111 9.6619 4.2722 6.0184 5.3139 8.5294 1.1035 1.1534 5.9506 1.2706 2.5076 3.5683 4.6287 3.7426 1.3655 1.5838 2.5261 2.5810 2.5626 5.6687 10.5039 3.1290 2.2297 2.3728 1.3195 1.4043 1.5418 1.4104 4.4764 1.2637 3.6042 1.1236 1.2821 1.2583 1.2245 6.6600 1.2354 2.3952 2.0358 4.0311 1.0396 1.0403 1.0679 1.4283 1.5283 1.0756 1.0647 8.2261 9.7190 6.7580 1.0364 1.0373 1.0588 1.0616 1.1049 1.1042 1.0974 1.0977 1.1027 1.1035 1.0893 1.0894 1.0959 1.0972 0.0004 0.0014 0.0023 0.0049 0.0046 0.0094 0.0194 0.0057 0.0180 0.0103 0.0347 0.0178 0.0823 0.0674 0.1050 0.0957 0.1148 0.1565 0.0974 0.0704 0.0482 0.3052 0.1802 0.6771 0.5210 0.4140 0.4956 0.8965 0.4838 0.2954 0.8922 0.7833 0.7826 1.0733 1.1469 1.3695 1.6494 1.7304 2.2544 2.5066 1.1372 1.7392 1.7508 2.9363 0.4192 0.4389 2.3044 0.5450 1.1126 1.5956 2.1141 1.7370 0.7928 0.9293 1.4979 1.5356 1.5437 3.6199 7.0964 2.2034 1.5815 1.7095 0.9658 1.0511 1.1975 1.1645 3.9198 1.1590 3.3219 1.0585 1.2747 1.3513 1.3180 7.2719 1.4135 2.7462 2.3378 4.7492 1.2968 1.3057 1.3669 1.8334 1.9628 1.4007 1.3879 12.2088 14.6924 10.2836 5.4680 5.4870 5.6280 5.6761 6.1595 6.1874 6.1684 6.1908 6.3040 6.3147 6.4141 6.4550 6.5509 6.5824 0.6161 0.5005 0.6847 0.1765 1.3581 0.8559 0.0126 6.3736 1.3376 0.6282 2.2602 0.9004 3.0407 2.3098 1.5123 0.6499 3.1268 0.7550 2.1008 3.1637 1.6067 0.1410 14.0968 6.5018 16.7730 7.9205 13.1444 1.7401 32.5137 0.9057 25.4418 18.3627 3.3216 56.5617 16.8484 5.2643 1.1556 79.5086 52.6957 57.5521 29.6636 74.0666 9.6060 80.1286 11.4778 4.1287 2.6068 1.5518 19.8297 132.4998 221.5225 259.3673 3.1434 8.8560 99.2549 73.8577 86.1043 68.8977 90.0321 17.5401 13.1524 30.3265 9.8509 5.8226 13.3096 98.4628 367.2655 3.3462 19.0316 0.5381 0.1959 2.5902 11.1616 67.5283 35.1874 15.0713 43.0564 48.2267 10.8835 9.7546 3.0407 0.6681 3.0353 11.8285 10.6437 9.2526 78.2874 17.3467 15.3128 13.8925 24.1332 25.2605 8.8729 5.2592 23.1198 23.7027 34.8648 33.4384 3.0313 0.8243 1.0180 2.9388 17 17 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.05 0.02 0.00 0.00 0.01 0.01 0.01 -0.03 -0.07 -0.02 0.04 0.10 -0.16 0.04 -0.01 0.02 -0.03 -0.10 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