Gaussian 09 GINC-KIMIK2022 CBGUSER 000259565 EM64L-G09RevD.01 20-Feb-2018 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 271.63369999999986 0 1 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30329.inp" -scrdir="/scratch/" chk=000259565.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 000259565 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 35 16 16 12 12 12 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 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 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 R37 R38 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 16 17 18 19 19 19 20 20 20 13 8 36 11 37 5 8 9 7 13 7 11 15 21 12 14 22 12 14 19 17 23 24 25 26 18 27 17 18 20 28 29 30 31 32 33 34 35 1.797 1.3726 0.9918 1.3669 0.9952 1.4758 1.4093 1.4059 1.3452 1.4982 1.4677 1.4104 1.4055 1.0964 1.4039 1.3912 1.0925 1.3968 1.4104 1.4925 1.4059 1.0876 1.1083 1.1099 1.0874 1.3911 1.0902 1.3955 1.411 1.493 1.0879 1.0868 1.0983 1.1002 1.1002 1.0984 1.0996 1.1002 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 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 A61 A62 8 11 5 5 8 4 4 7 7 7 11 5 5 6 2 2 4 4 4 14 12 12 14 3 3 6 8 8 10 1 1 1 5 5 24 9 9 10 6 6 18 17 17 18 11 11 16 15 15 16 10 10 10 30 30 31 16 16 16 33 33 34 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 36 37 8 9 9 7 13 13 11 15 15 6 21 21 4 12 12 14 22 22 14 19 19 6 17 17 10 23 23 5 24 25 24 25 25 10 26 26 18 27 27 18 20 20 16 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.4233 112.6696 121.7798 120.8279 117.3921 120.9922 115.8462 123.1521 122.3964 120.0247 117.562 124.9623 120.7653 114.2681 123.2766 114.3362 122.3862 121.0992 119.1697 119.7311 119.6648 120.6111 119.7242 123.4713 114.4943 122.0314 118.9122 119.1338 121.954 109.1835 107.2185 107.0306 112.1703 112.4089 108.5725 120.545 119.8205 119.6344 121.1602 119.1908 119.6489 119.7082 120.6255 119.6658 119.1075 118.9075 121.9849 120.4218 119.951 119.6268 112.9459 111.2516 111.225 107.017 107.0122 107.0763 112.8533 111.4163 111.089 107.0149 106.9987 107.163 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 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 36 36 37 37 8 8 9 9 5 5 9 9 5 5 8 8 4 4 13 13 4 4 4 7 7 7 11 11 15 15 7 7 15 15 7 7 11 11 2 2 4 4 4 4 22 22 14 14 19 19 12 12 19 19 12 12 12 14 14 14 3 3 6 6 6 6 27 27 18 18 20 20 17 17 20 20 17 17 17 18 18 18 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 8 8 11 11 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 4 12 6 17 7 13 7 13 2 12 2 12 14 22 14 22 6 21 6 21 1 24 25 1 24 25 5 21 5 21 3 17 3 17 18 27 18 27 10 23 10 23 10 26 10 26 8 23 8 23 9 26 9 26 30 31 32 30 31 32 16 28 16 28 16 29 16 29 11 28 11 28 15 29 15 29 33 34 35 33 34 35 0.1979 -179.4517 0.6051 179.9909 66.3231 -112.5927 -113.7863 67.2979 0.3371 179.959 -179.5572 0.0648 179.8694 -0.0414 -0.2353 179.8539 -178.3336 0.8648 0.5009 179.6993 -89.3201 29.3793 152.0666 91.79 -149.5106 -26.8233 -74.2729 106.4827 107.2595 -71.985 -0.1718 -179.5125 178.3316 -1.0091 179.6257 -0.5185 1.0852 -179.059 179.7895 -0.2484 0.1364 -179.9015 0.2054 -179.8385 -179.8843 0.0718 -0.17 179.869 179.8502 -0.1108 0.0039 -179.9523 179.9839 0.0277 0.2774 120.6512 -120.0711 -179.7024 -59.3286 59.9491 -179.0374 0.8823 0.3583 -179.7221 -0.5256 179.703 179.6193 -0.1521 0.2414 -179.6757 179.9793 0.0622 -0.1605 179.6116 -179.9009 -0.1289 3.8024 124.2269 -116.3672 -176.4596 -56.0351 63.3707 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|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-06 192 222 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10773 LenP2D= 34098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.88D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00352 0.00764 0.00863 0.01128 0.01369 0.01556 0.01566 0.01707 0.01853 0.01895 0.01963 0.02022 0.02036 0.02061 0.02067 0.02071 0.02090 0.02096 0.02105 0.02117 0.02124 0.02128 0.02290 0.02589 0.03213 0.03647 0.06192 0.06354 0.07169 0.07176 0.07286 0.07293 0.08705 0.14835 0.15612 0.15788 0.15990 0.15993 0.15998 0.16000 0.16000 0.16001 0.16002 0.16011 0.16015 0.16028 0.16037 0.16155 0.16236 0.17185 0.19985 0.21020 0.22343 0.22391 0.23382 0.23494 0.24168 0.24318 0.24567 0.24867 0.24957 0.25006 0.25319 0.25489 0.26718 0.31201 0.32594 0.32777 0.32795 0.33149 0.33460 0.33656 0.33662 0.33706 0.33795 0.33864 0.33988 0.34269 0.34383 0.34796 0.35059 0.35094 0.35105 0.35177 0.35868 0.36380 0.40453 0.41305 0.41658 0.41825 0.43744 0.43939 0.44826 0.45585 0.45721 0.45934 0.46555 0.48522 0.48990 0.49416 0.50574 0.52634 0.55588 0.85945 RFO step: Lambda=-4.71041531D-08. 1 2 0.00133980 0.00000081 0.00000060 0.00000004 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 R37 R38 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 A61 A62 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.71856 2.65998 1.87793 2.63297 1.88171 2.84002 2.69983 2.68471 2.61805 2.82261 2.79118 2.70764 2.70702 2.08174 2.66954 2.66107 2.06793 2.66852 2.68655 2.86956 2.68046 2.06895 2.07426 2.07629 2.07150 2.64704 2.07404 2.66083 2.69256 2.86673 2.06886 2.07071 2.08461 2.09022 2.09077 2.08391 2.09024 2.09095 1.91316 2.01925 2.10110 2.13626 2.04555 2.07714 2.04746 2.15466 2.22968 2.02114 2.03121 2.32433 1.99684 1.96025 2.13965 2.02583 2.11737 2.12106 2.07214 2.08987 2.06573 2.11021 2.10724 2.19083 1.98784 2.10370 2.10848 2.06121 2.11343 1.94559 1.77002 1.79157 1.97263 2.00499 1.95588 2.10788 2.08716 2.08813 2.14226 2.05909 2.08158 2.06157 2.11377 2.10759 2.12798 2.04384 2.11107 2.09691 2.09446 2.09180 1.94890 1.94056 1.93928 1.88289 1.88115 1.86770 1.94882 1.93929 1.93888 1.88413 1.88233 1.86711 0.06145 -3.05262 -0.02841 3.06985 0.97061 -2.07923 -2.19649 1.03686 0.02682 3.13948 -3.09056 0.02210 -3.14002 0.01789 -0.02317 3.13474 -3.05553 0.01599 -0.01166 3.05986 -1.45220 0.52820 2.80258 1.78557 -2.51721 -0.24283 -0.72496 2.48560 2.47060 -0.60202 -0.06653 3.12106 3.02082 -0.07477 -3.11288 0.00390 0.07634 -3.09006 3.10978 -0.01977 -0.00467 -3.13422 0.00686 -3.12851 3.13198 -0.00340 -0.01226 3.11692 3.13363 -0.02037 0.01125 -3.13657 -3.13463 0.00074 0.03787 2.14187 -2.06302 -3.09932 -0.99532 1.08297 -3.07183 0.04376 0.02883 -3.13877 -0.02962 3.11793 3.13708 0.00145 0.02065 -3.09394 3.13806 0.02346 -0.02051 3.11513 -3.13800 -0.00236 0.05478 2.15943 -2.04729 -3.11164 -1.00698 1.06947 -0.00004 0.00006 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00006 0.00005 0.00001 0.00000 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0.00003 -0.00004 -0.00034 0.00016 -0.00014 0.00027 0.00029 0.00009 0.00011 -0.00012 -0.00006 -0.00002 0.00005 0.00005 0.00008 -0.00003 0.00000 -0.00010 -0.00016 -0.00013 -0.00019 0.00008 0.00005 0.00011 0.00008 0.00093 0.00098 0.00097 0.00090 0.00094 0.00094 -0.00018 -0.00020 0.00009 0.00007 0.00002 0.00003 0.00000 0.00001 0.00003 0.00005 0.00006 0.00008 -0.00008 -0.00009 -0.00011 -0.00012 -0.00073 -0.00076 -0.00077 -0.00070 -0.00073 -0.00074 -0.00012 0.00008 0.00004 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00010 -0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00003 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0.00111 0.00090 -0.00078 -0.00073 -0.00064 -0.00121 -0.00115 -0.00107 -0.00022 -0.00001 -0.00032 -0.00011 0.00014 -0.00017 0.00024 -0.00007 0.00018 0.00018 0.00008 0.00008 0.00000 0.00006 0.00003 0.00010 0.00008 0.00009 -0.00004 -0.00004 -0.00012 -0.00019 -0.00020 -0.00026 0.00006 0.00006 0.00014 0.00013 0.00237 0.00245 0.00246 0.00229 0.00238 0.00238 -0.00026 -0.00025 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00017 0.00017 -0.00002 -0.00003 -0.00016 -0.00017 -0.00187 -0.00194 -0.00196 -0.00173 -0.00180 -0.00182 3.71850 2.66010 1.87795 2.63297 1.88171 2.84008 2.69977 2.68479 2.61809 2.82262 2.79121 2.70760 2.70708 2.08172 2.66954 2.66104 2.06793 2.66850 2.68657 2.86958 2.68044 2.06895 2.07424 2.07628 2.07150 2.64701 2.07403 2.66081 2.69258 2.86674 2.06886 2.07071 2.08461 2.09020 2.09078 2.08390 2.09025 2.09093 1.91315 2.01903 2.10132 2.13604 2.04555 2.07718 2.04726 2.15486 2.22979 2.02104 2.03120 2.32439 1.99675 1.96027 2.13970 2.02577 2.11737 2.12105 2.07213 2.08989 2.06573 2.11022 2.10723 2.19078 1.98788 2.10372 2.10849 2.06121 2.11342 1.94559 1.77006 1.79147 1.97264 2.00497 1.95594 2.10787 2.08721 2.08808 2.14223 2.05905 2.08164 2.06157 2.11379 2.10757 2.12797 2.04385 2.11106 2.09692 2.09449 2.09176 1.94888 1.94058 1.93922 1.88295 1.88112 1.86772 1.94880 1.93923 1.93890 1.88413 1.88240 1.86711 0.06280 -3.05123 -0.02942 3.06913 0.96953 -2.08073 -2.19793 1.03499 0.02662 3.13924 -3.09041 0.02221 -3.13983 0.01820 -0.02333 3.13470 -3.05485 0.01647 -0.01056 3.06076 -1.45298 0.52747 2.80194 1.78436 -2.51837 -0.24390 -0.72518 2.48559 2.47028 -0.60214 -0.06640 3.12089 3.02106 -0.07484 -3.11271 0.00408 0.07642 -3.08998 3.10977 -0.01971 -0.00464 -3.13412 0.00694 -3.12842 3.13193 -0.00343 -0.01238 3.11674 3.13343 -0.02063 0.01131 -3.13651 -3.13449 0.00087 0.04024 2.14432 -2.06056 -3.09703 -0.99294 1.08536 -3.07208 0.04351 0.02884 -3.13875 -0.02966 3.11791 3.13705 0.00143 0.02069 -3.09392 3.13823 0.02363 -0.02053 3.11510 -3.13816 -0.00253 0.05291 2.15749 -2.04925 -3.11337 -1.00878 1.06766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.005868 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459321e-07 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 R37 R38 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 16 17 18 19 19 19 20 20 20 13 8 36 11 37 5 8 9 7 13 7 11 15 21 12 14 22 12 14 19 17 23 24 25 26 18 27 17 18 20 28 29 30 31 32 33 34 35 1.9678 1.4076 0.9938 1.3933 0.9958 1.5029 1.4287 1.4207 1.3854 1.4937 1.477 1.4328 1.4325 1.1016 1.4127 1.4082 1.0943 1.4121 1.4217 1.5185 1.4184 1.0948 1.0976 1.0987 1.0962 1.4008 1.0975 1.4081 1.4248 1.517 1.0948 1.0958 1.1031 1.1061 1.1064 1.1028 1.1061 1.1065 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 8 11 5 5 8 4 4 7 7 7 11 5 5 6 2 2 4 4 4 14 12 12 14 3 3 6 8 8 10 1 1 1 5 5 24 9 9 10 6 6 18 17 17 18 11 11 16 15 15 16 10 10 10 30 30 31 16 16 16 33 33 34 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 36 37 8 9 9 7 13 13 11 15 15 6 21 21 4 12 12 14 22 22 14 19 19 6 17 17 10 23 23 5 24 25 24 25 25 10 26 26 18 27 27 18 20 20 16 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.6158 115.6946 120.3844 122.3988 117.2015 119.0116 117.3106 123.4531 127.7511 115.8029 116.3797 133.1745 114.4107 112.3138 122.5929 116.0713 121.3166 121.5279 118.7249 119.7406 118.3576 120.9061 120.7358 125.5254 113.8949 120.5331 120.8069 118.0987 121.0907 111.4741 101.4145 102.6495 113.0235 114.8773 112.0639 120.7728 119.5853 119.641 122.7422 117.9771 119.2656 118.119 121.1103 120.756 121.9243 117.1035 120.9552 120.1443 120.0036 119.8512 111.6638 111.1856 111.1123 107.8816 107.7818 107.0111 111.659 111.113 111.0894 107.953 107.8498 106.9773 -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 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 36 36 37 37 8 8 9 9 5 5 9 9 5 5 8 8 4 4 13 13 4 4 4 7 7 7 11 11 15 15 7 7 15 15 7 7 11 11 2 2 4 4 4 4 22 22 14 14 19 19 12 12 19 19 12 12 12 14 14 14 3 3 6 6 6 6 27 27 18 18 20 20 17 17 20 20 17 17 17 18 18 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 8 8 11 11 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 4 12 6 17 7 13 7 13 2 12 2 12 14 22 14 22 6 21 6 21 1 24 25 1 24 25 5 21 5 21 3 17 3 17 18 27 18 27 10 23 10 23 10 26 10 26 8 23 8 23 9 26 9 26 30 31 32 30 31 32 16 28 16 28 16 29 16 29 11 28 11 28 15 29 15 29 33 34 35 33 34 3.5208 -174.9023 -1.6279 175.8894 55.6121 -119.1311 -125.8493 59.4074 1.5368 179.8788 -177.0758 1.2661 -179.9098 1.025 -1.3273 179.6075 -175.069 0.9164 -0.6683 175.3171 -83.205 30.2637 160.576 102.3058 -144.2256 -13.9133 -41.5374 142.4141 141.5551 -34.4934 -3.8119 178.8236 173.0803 -4.2842 -178.3551 0.2235 4.3739 -177.0475 178.177 -1.1328 -0.2678 -179.5776 0.3931 -179.2504 179.449 -0.1946 -0.7026 178.5864 179.5436 -1.1673 0.6446 -179.7121 -179.6013 0.0421 2.17 122.7201 -118.2024 -177.5779 -57.0278 62.0497 -176.0026 2.5074 1.6516 -179.8384 -1.6973 178.6443 179.7417 0.0833 1.1833 -177.27 179.7975 1.3442 -1.1749 178.484 -179.7942 -0.1353 3.1387 123.7264 -117.3013 -178.2836 -57.6959 -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|-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 0 271.63369999999986 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.477775 0.000000 3.014829 6.124491 0.000000 3.472020 2.448082 4.590256 0.000000 2.691281 2.941643 3.412018 1.475765 0.000000 3.815292 4.398352 2.446320 3.843004 2.495237 0.000000 3.499260 3.238141 2.952333 2.455970 1.345175 1.467668 0.000000 4.800991 1.372603 5.777349 1.409344 2.520888 4.567539 3.182365 0.000000 3.450204 3.692160 4.919557 1.405919 2.506194 4.824782 3.500856 2.405426 0.000000 5.788169 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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 H 1S 2S 22 H 1S 2S 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 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|22 H 1S|2S|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|37 H 1S|2S 0.74382 1.22404 0.97412 1.01122 1.08476 0.92458 1.80312 1.78304 1.80228 0.22711 0.22889 0.22748 0.92971 0.67310 0.91548 0.94850 0.53864 0.96517 1.13225 0.85948 0.94509 0.89015 1.05793 1.12066 1.29835 0.24813 0.35094 0.50549 1.13225 0.85947 0.94539 0.89293 1.07073 1.11201 1.29392 0.25207 0.34002 0.49893 1.17421 0.81389 0.74052 0.42350 0.89447 0.91458 0.84600 -0.08505 -0.16701 0.25509 1.17438 0.81383 0.75069 0.40273 0.92443 0.79547 0.87513 -0.10208 0.23558 -0.15036 1.17420 0.81394 0.74132 0.40162 0.89804 0.91466 0.84546 -0.10446 -0.14105 0.24217 1.17436 0.81389 0.74662 0.57122 0.91928 0.79452 0.90948 0.05614 0.26254 0.20962 1.17442 0.81380 0.77268 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0.14740 0.26198 0.22515 0.51258 0.19569 0.51575 0.23117 0.51447 0.22056 0.50608 0.19719 0.50429 0.19550 0.51948 0.24379 0.51979 0.24874 0.51414 0.21967 0.51979 0.24382 0.51362 0.25726 0.51001 0.25815 0.50998 0.25807 0.51342 0.25611 0.51047 0.25980 0.50991 0.25737 0.47852 0.15864 0.47429 0.16460 -0.1890 -1.3585 0.3256 1.4097 -109.6679 -128.2867 -126.4026 -9.7508 3.6264 -2.6568 11.7845 -6.8343 -4.9502 -9.7508 3.6264 -2.6568 -7.1557 -58.7254 -14.6095 -0.3285 -21.1468 -12.4146 -5.2563 -21.1621 -13.8669 -0.4146 -7677.8580 -1535.2136 -516.2997 3.7884 36.0850 -34.2811 -138.7431 -52.3871 -123.8831 -1648.5869 -1595.7716 -368.6431 -42.7055 1.4901 13.3731 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 0 271.63369999999986 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.692747 0.000000 3.125760 6.072488 0.000000 3.603946 2.487776 4.853900 0.000000 2.873174 2.949327 3.450601 1.502873 0.000000 4.359434 4.188161 2.512828 3.933650 2.627021 0.000000 3.802436 3.067691 3.147822 2.489495 1.385414 1.477031 0.000000 4.978601 1.407599 5.951259 1.428691 2.543979 4.510186 3.113703 0.000000 3.502834 3.747129 5.443148 1.420689 2.562228 5.036944 3.637199 2.432114 0.000000 5.909842 3.704381 7.657781 2.878478 4.381166 6.664977 5.191156 2.456219 2.460206 0.000000 4.104887 5.484226 1.393306 4.837930 3.390445 1.432822 2.612653 5.663424 5.731264 7.670709 0.000000 5.963727 2.392647 7.255938 2.476856 3.848509 5.880212 4.461624 1.412661 2.813078 1.412122 7.034692 0.000000 1.967778 4.030211 3.146268 2.559203 1.493660 3.223883 2.536111 3.653178 3.206060 5.241693 3.455242 4.862576 0.000000 4.796298 4.215976 6.840588 2.468519 3.856472 6.289302 4.837564 2.811157 1.408178 1.421660 7.084988 2.433573 4.532178 0.000000 5.773984 4.378347 3.756347 4.846263 3.744119 1.432496 2.464876 5.057615 6.081764 7.349755 2.434944 6.371741 4.471249 7.208117 0.000000 6.539973 6.683589 3.677909 6.809525 5.446508 2.891413 4.362263 7.282846 7.903897 9.529466 2.471201 8.653443 5.642605 9.178257 2.448843 0.000000 5.346297 6.574703 2.356761 6.206181 4.757272 2.475879 3.880631 6.928692 7.144788 9.028818 1.418437 8.314796 4.736910 8.491356 2.792171 1.408051 0.000000 6.708205 5.682039 4.214293 6.206156 5.011829 2.486906 3.783462 6.436923 7.420298 8.748339 2.830257 7.754272 5.518387 8.584528 1.400753 1.424840 2.429791 0.000000 7.291477 4.940395 9.153642 4.396936 5.899639 8.145564 6.674896 3.851211 3.852492 1.518507 9.175082 2.550046 6.724107 2.556094 8.762803 10.995880 10.528721 10.161145 0.000000 7.867414 8.096859 4.898501 8.321733 6.947949 4.408378 5.878419 8.767060 9.413721 11.037657 3.862457 10.134067 7.051769 10.694425 3.841679 1.517008 2.547790 2.557770 12.498817 0.000000 4.679516 2.726166 4.080059 2.588393 2.096280 2.151913 1.101611 2.837231 3.734144 4.861628 3.440744 4.048220 3.485470 4.716934 2.622938 4.835146 4.581771 4.004492 6.262252 6.318331 0.000000 2.741900 4.646017 5.000849 2.170302 2.769266 5.111206 3.866406 3.425303 1.094301 3.448162 5.542384 3.907358 3.066493 2.170100 6.318757 7.874874 6.955037 7.579585 4.724990 9.355681 4.159347 0.000000 6.979382 2.564480 8.095433 3.451634 4.700261 6.487996 5.151716 2.156663 3.907298 2.188494 7.736105 1.094840 5.731807 3.438956 6.774069 9.134861 8.942067 8.117047 2.781633 10.573887 4.629129 5.001593 0.000000 2.435549 4.064102 4.185289 2.701585 2.172168 4.184290 3.386689 3.619505 3.200676 4.986832 4.488974 4.664586 1.097649 4.344233 5.315603 6.557881 5.710370 6.375741 6.392338 7.937021 4.211945 3.176376 5.500109 0.000000 2.454845 4.544733 2.628309 3.505065 2.195219 2.891426 2.736616 4.456104 4.280072 6.261295 2.840184 5.753254 1.098727 5.613991 4.087211 4.876960 3.950472 4.923567 7.753158 6.205217 3.808020 4.112056 6.539902 1.821563 0.000000 5.148226 5.312030 7.442840 3.454295 4.730865 7.159086 5.742271 3.907313 2.169984 2.182706 7.838461 3.429354 5.250067 1.096188 8.151982 10.028648 9.255193 9.511450 2.762450 11.538815 5.659320 2.492246 4.353114 5.035070 6.345564 0.000000 6.289043 3.748831 4.664927 4.680870 3.867679 2.175254 2.615255 4.593726 5.982855 6.895925 3.427718 5.807445 4.835998 6.955378 1.097533 3.439731 3.889629 2.160973 8.230828 4.717220 2.368427 6.398112 6.069934 5.561606 4.636205 7.952724 0.000000 5.530829 7.533691 2.500058 6.950517 5.477312 3.446040 4.756880 7.794576 7.766460 9.799483 2.150704 9.175783 5.237269 9.147377 3.885965 2.183345 1.094792 3.435343 11.306946 2.778532 5.526279 7.442871 9.860970 6.193212 4.393362 9.836170 4.983268 0.000000 7.757455 6.112129 5.309073 6.969307 5.885413 3.472126 4.631642 7.017809 8.236442 9.354729 3.925898 8.270597 6.474129 9.323694 2.167465 2.187502 3.426727 1.095774 10.710591 2.768664 4.675752 8.484501 8.507100 7.272707 5.901858 10.287148 2.485254 4.351270 0.000000 8.069434 4.903213 9.741729 4.915155 6.388360 8.489999 7.051946 4.068161 4.641113 2.181633 9.623466 2.657931 7.281951 3.475967 8.949735 11.270742 10.928105 10.330010 1.103128 12.749093 6.550817 5.604758 2.428764 6.931044 8.253581 3.832834 8.306360 11.770252 10.781898 0.000000 7.445187 5.634882 9.605222 4.909352 6.388494 8.792635 7.321209 4.510371 4.198521 2.177915 9.736943 3.297112 7.004573 2.860104 9.503340 11.661656 11.113222 10.898116 1.106099 13.170059 7.038224 4.949084 3.569227 6.533295 8.056084 2.788117 9.035730 11.837264 11.495336 1.785960 0.000000 7.669606 5.613327 9.466232 4.899291 6.378200 8.520415 7.058877 4.486899 4.216518 2.177214 9.525724 3.270659 7.287457 2.892205 9.143523 11.364935 10.882723 10.539202 1.106388 12.866783 6.565065 4.975838 3.535539 7.074058 8.330621 2.847773 8.616115 11.645706 11.090256 1.785060 1.778650 0.000000 7.866806 8.803325 4.849918 8.785541 7.348809 4.922420 6.393759 9.369525 9.786360 11.578601 4.075297 10.757865 7.270107 11.118578 4.628291 2.179966 2.658380 3.477783 13.065950 1.102756 6.953005 9.612619 11.273696 8.160961 6.363447 11.904768 5.595523 2.429358 3.838848 13.387160 13.684346 13.428676 0.000000 8.433922 8.237953 5.621470 8.720423 7.369605 4.911909 6.339409 9.043892 9.895877 11.400158 4.524658 10.406598 7.431652 11.151245 4.190614 2.175691 3.299185 2.864389 12.848679 1.106107 6.772788 9.914466 10.765124 8.220934 6.539828 12.045681 4.944535 3.584837 2.801868 13.027313 13.508798 13.288110 1.786476 0.000000 8.572889 8.560440 5.547379 8.841318 7.535749 4.921372 6.356118 9.237740 9.920994 11.468064 4.495829 10.561591 7.801648 11.160158 4.204552 2.175681 3.262592 2.887848 12.895259 1.106485 6.641756 9.884629 10.968158 8.731772 7.036505 11.999397 4.965403 3.512943 2.843118 13.123873 13.629714 13.192708 1.785612 1.778347 0.000000 5.217128 0.993758 5.268906 2.525866 2.436575 3.331034 2.379393 1.976888 3.926210 4.424906 4.603923 3.229861 3.433201 4.681894 3.543320 5.763337 5.648229 4.822137 5.766686 7.174396 2.283204 4.655614 3.537593 3.614926 3.767703 5.762886 3.047631 6.605992 5.319296 5.824076 6.413462 6.415693 7.856865 7.309000 7.691794 0.000000 2.271157 5.626415 0.995760 4.091152 2.802454 2.671323 2.798997 5.304558 4.532374 6.822791 2.033697 6.540784 2.521055 5.926888 4.066602 4.481533 3.250601 4.792640 8.301637 5.793408 3.727738 4.026685 7.445679 3.566036 2.339111 6.483206 4.814485 3.492262 5.877006 8.946021 8.719053 8.595338 5.815490 6.490534 6.406590 4.923644 0.000000 0.5849802 0.1533991 0.1259086 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 63305 LenC2= 10651 LenP2D= 33594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.44D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1266.98235936193 -1267.09859828517 -0.116238923248 -1267.31042168789 -0.211823402721 -1267.31873103987 -0.008309351974 -1267.34359564244 -0.024864602572 -1267.34493151068 -0.001335868242 -1267.34496443993 -0.000032929244 -1267.34498644676 -0.000022006829 -1267.34502952847 -0.000043081715 -1267.34502889936 0.000000629115 -1267.34503005204 -0.000001152684 -1267.34503019159 -0.000000139551 -1267.34503023436 -0.000000042767 -1267.34503023542 -0.000000001063 -1267.34503023553 -0.000000000104 -1267.34503023556 -0.000000000030 -1267.34503024 16 1.263011983960e+03 -6.169393148892e+03 2.040986651806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43633718e-02 -5.34466951e-01 1.28102016e-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 37 17 8 8 6 6 6 6 6 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 1 1 1 0.001734144 0.042448780 0.005358028 0.015631206 -0.023486369 0.004100562 -0.013140739 0.020611257 -0.012120484 -0.004771796 0.002595634 -0.003363730 -0.016053629 -0.000628934 0.010698699 0.006155320 -0.000637738 0.002642129 0.011267490 -0.009626492 -0.015609328 -0.004843915 0.000436030 -0.002265725 0.003238103 0.009828806 0.001372365 -0.004771128 -0.000365152 -0.000699428 0.006284961 -0.001462595 0.001232206 0.001156116 0.004929222 0.000152006 0.004877644 -0.034140335 0.016165891 -0.004483424 0.003449046 -0.000436807 -0.002752598 -0.006737557 -0.001176895 0.004907606 0.000054347 0.001286882 -0.001792744 -0.004032151 0.000680504 0.004017184 -0.004296439 0.000784279 -0.013125012 -0.000777436 -0.002265245 0.012923970 0.000172516 0.001077498 -0.006658922 -0.000418139 -0.000655076 0.000834599 0.000984132 -0.000093767 -0.001368075 -0.003662689 -0.000012321 0.002031683 0.001167214 -0.005473893 -0.003563793 0.002536443 -0.003375106 -0.003279403 0.004737988 -0.001012075 -0.002818847 -0.003711718 0.000240867 0.001634143 0.003322281 -0.000466658 0.003145035 -0.005262043 0.001396414 0.000183655 -0.003723462 0.000169327 -0.002332109 0.002757790 0.002351004 -0.001426203 0.002478986 -0.003234612 0.000094136 0.003591281 -0.000427925 0.001313549 -0.002674217 0.003335551 0.002270437 -0.003041324 -0.002474214 -0.000083199 0.002309249 -0.000809261 0.003564555 0.000273789 0.002928339 0.042448780 0.007870862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.36562919233 -1267.36564876782 -0.000019575491 -1267.36564865694 0.000000110881 -1267.36564890171 -0.000000244770 -1267.36564891399 -0.000000012278 -1267.36564892017 -0.000000006183 -1267.36564892058 -0.000000000406 -1267.36564892060 -0.000000000016 -1267.36564892056 0.000000000031 -1267.36564892 9 1.261941504965e+03 -6.093150104501e+03 2.003389142671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 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 -100.699689 -18.791028 -18.790943 -9.980939 -9.973006 -9.970283 -9.946668 -9.939668 -9.932724 -9.928894 -9.921842 -9.919994 -9.919957 -9.908175 -9.907857 -9.907289 -9.901656 -9.899618 -9.899241 -9.893578 -9.178147 -7.003132 -6.991241 -6.990203 -0.972154 -0.970418 -0.798985 -0.788449 -0.773452 -0.744816 -0.717262 -0.689468 -0.682662 -0.673799 -0.652375 -0.628759 -0.611273 -0.567134 -0.558295 -0.551757 -0.546963 -0.524347 -0.486557 -0.462513 -0.460348 -0.442982 -0.437970 -0.427664 -0.413585 -0.403890 -0.392210 -0.388672 -0.385116 -0.381474 -0.375290 -0.368058 -0.360553 -0.355093 -0.351283 -0.348927 -0.346783 -0.328894 -0.325258 -0.325028 -0.314175 -0.302928 -0.297538 -0.293816 -0.287215 -0.273318 -0.269233 -0.263187 -0.228295 -0.217348 -0.202740 -0.193125 -0.103787 -0.047298 -0.040109 -0.035180 -0.030136 0.002497 0.037847 0.059648 0.077972 0.088768 0.093669 0.096529 0.099042 0.102868 0.118591 0.121696 0.131255 0.138174 0.141242 0.145731 0.150754 0.152866 0.154106 0.163642 0.168526 0.173413 0.173990 0.175482 0.179896 0.188872 0.197048 0.202501 0.205942 0.220997 0.228066 0.242637 0.244968 0.246885 0.249586 0.256606 0.261180 0.266366 0.275494 0.286353 0.291188 0.295599 0.311156 0.322574 0.325272 0.338303 0.339028 0.343133 0.351753 0.354168 0.357266 0.361621 0.365804 0.370708 0.383431 0.385389 0.388638 0.394764 0.400315 0.408329 0.414567 0.417029 0.418438 0.424712 0.431527 0.439507 0.440805 0.450469 0.454019 0.466478 0.472822 0.482388 0.488207 0.503304 0.521262 0.524378 0.536116 0.542579 0.562370 0.572149 0.584634 0.590680 0.594649 0.613652 0.628435 0.635323 0.654175 0.657468 0.683852 0.712047 0.724016 0.730239 0.738873 0.755268 0.759576 0.776373 0.785452 0.805045 0.819892 0.847195 0.860985 0.890929 0.896194 0.903260 0.930644 0.942600 0.947962 0.969207 0.981948 0.987835 0.998904 1.000701 1.017535 1.026391 1.034009 1.043184 1.050969 1.063553 1.067589 1.102502 1.111291 1.124701 1.132837 1.137156 1.159730 1.177089 1.189648 1.218705 1.250546 1.267689 1.285480 1.303668 1.332577 1.389149 1.427812 1.454893 1.729585 1.735354 5.910984 5.928968 5.939010 8.716364 22.275076 22.388028 22.498004 22.530881 22.560743 22.570997 22.583248 22.587226 22.628532 22.638902 22.659500 22.680498 22.693398 22.705834 22.730808 22.774622 22.789793 41.526794 41.533343 217.592401 137.017070 29.116539 29.116023 15.956473 15.956900 15.956025 15.955286 15.954246 15.954384 15.956459 15.953784 15.956591 15.954556 15.954459 15.954437 15.953334 15.953553 15.955938 15.954728 15.956006 21.398671 20.481262 20.496223 20.497801 2.575693 2.562983 1.656097 1.604003 1.827315 2.079722 1.662598 1.628794 1.717098 1.708953 1.641652 1.650071 1.606943 1.701594 1.479670 1.635389 1.467972 1.487866 1.467704 1.168671 1.661388 1.401866 1.303945 1.338519 1.232514 1.313132 1.333538 1.271890 1.268140 1.133203 0.987440 1.465633 1.369611 1.292613 1.379696 1.421017 1.354736 1.619731 1.492382 1.658559 1.562233 1.800388 1.782775 1.640891 1.494632 1.784219 2.009635 2.080287 1.257416 1.299424 1.645561 1.622204 1.851257 1.643412 1.607166 1.524719 1.586326 1.698860 1.605542 1.823078 1.534587 1.509065 1.239115 1.412061 1.144703 1.307395 1.353530 1.377691 1.306727 1.309283 1.375107 1.272615 1.202722 1.362498 1.261640 1.321084 1.340743 1.269879 1.513416 1.191900 0.924204 1.514521 1.863743 1.110198 1.253340 1.372292 1.707953 1.448455 1.217184 1.193984 1.354150 1.399900 1.401572 1.460293 1.423004 1.400549 1.590012 1.630938 1.640888 1.558283 1.295580 1.583765 1.851664 1.458574 1.529317 1.898861 2.017273 1.835814 1.864122 1.726029 1.949979 2.101516 2.058072 2.221084 1.807647 2.089094 2.052426 2.080111 1.963348 2.041548 1.840225 1.823008 1.673797 1.875020 1.778242 1.968880 1.908239 1.813700 1.819460 2.074688 2.384639 1.957734 1.957802 2.169878 2.408481 2.065370 2.651103 2.693844 2.756710 2.935512 3.315050 3.239824 2.223941 2.086436 2.466204 2.713424 2.525097 2.303682 2.353768 2.561587 2.721720 2.463789 2.552937 2.456603 2.608880 2.729500 2.788711 3.067072 3.011460 2.859510 2.901299 2.918887 2.882780 3.037286 3.108013 3.279932 2.971389 3.014201 2.884221 2.767643 2.848970 2.906424 2.866947 2.607261 2.544298 3.013999 2.834205 2.794222 2.830229 2.782896 2.962658 2.799102 2.823888 2.796770 2.676616 2.684097 2.673236 2.726948 2.824711 2.915889 2.899105 2.937259 5.092867 5.115007 16.540736 16.543820 16.524447 34.776558 57.411248 57.407875 57.412152 57.410748 57.407932 57.407967 57.395919 57.405139 57.394097 57.389628 57.395296 57.395294 57.396639 57.397582 57.394154 57.381801 57.383222 105.845152 105.844892 561.787550 1.261941504965D+03 PT5541.500S 2018-02-20T23:25:18.000+01:00 Mulliken 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0.79924 0.19527 0.15781 0.25322 1.17435 0.81406 0.74572 0.56404 0.91187 0.92262 0.79236 0.06935 0.15745 0.24412 1.17419 0.81432 0.72359 0.73276 0.87447 0.93374 0.92357 0.15263 0.25553 0.22485 1.17419 0.81432 0.72365 0.73323 0.87025 0.93680 0.92620 0.14852 0.25175 0.22671 0.51269 0.20419 0.51319 0.23107 0.51185 0.23285 0.50883 0.18562 0.50873 0.17884 0.51551 0.25356 0.51584 0.24953 0.51118 0.22895 0.51529 0.24992 0.51138 0.26100 0.50765 0.26184 0.50728 0.26055 0.51104 0.25808 0.50714 0.26096 0.50682 0.25889 0.47852 0.15719 0.46656 0.17140 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 37 Cl O O C C C C C 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 H H H -0.095885 -0.412616 -0.409681 0.187231 0.268090 0.287998 -0.416439 0.102064 -0.378696 0.486528 0.105157 -0.555325 -0.813112 -0.388070 -0.375658 0.474455 -0.540926 -0.395945 -0.809634 -0.805624 0.283123 0.255746 0.255309 0.305550 0.312439 0.230926 0.234627 0.259871 0.234796 0.227622 0.230518 0.232165 0.230878 0.231894 0.234291 0.364292 0.362041 0.00000 1.99752340e-01 -7.39302930e-01 6.69474620e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5077 -1.8791 0.0170 1.9466 -104.5731 -131.8483 -126.4895 -9.9604 2.1285 -0.1464 16.3972 -10.8780 -5.5192 -9.9604 2.1285 -0.1464 11.4673 -109.5165 -13.5210 2.4494 -53.1299 -26.3754 -0.8745 -29.1718 -25.5955 3.3432 -7736.6690 -2046.0571 -430.4775 31.5443 41.8477 51.4743 -242.2996 -42.9822 -207.5165 -1750.6013 -1615.8101 -425.2593 -54.5489 -11.6365 40.2674 0 -1267.3656489 4.046E-9 2.016E-5 12.1909181,-8.0875205,-4.1033976,-7.4053396,1.5824985,-0.10882 C01 [X(C17H17Cl1O2)] 0.1997523 -0.7393029 0.0066947 @ 0.000011445 -0.000042342 0.000009138 0.000014913 -0.000064237 -0.000019203 0.000010464 0.000014027 0.000010258 -0.000049917 -0.000068002 -0.000007504 0.000072644 0.000030195 0.000015045 -0.000002730 -0.000000859 0.000026040 -0.000001674 -0.000013646 -0.000046900 -0.000031725 0.000106839 -0.000014362 -0.000001658 0.000022084 -0.000000271 0.000019958 0.000001734 0.000004470 -0.000018052 -0.000022744 -0.000019316 0.000003984 -0.000014207 -0.000006837 -0.000026154 0.000016505 0.000013251 0.000009776 0.000004380 0.000016510 0.000018944 -0.000015817 -0.000007921 -0.000012012 0.000009638 0.000000672 -0.000001649 0.000003250 0.000019073 -0.000019254 0.000007927 -0.000014332 -0.000017607 0.000006521 0.000003752 0.000013008 -0.000003157 -0.000009610 -0.000001225 0.000013566 0.000009635 -0.000000185 -0.000007707 0.000005913 -0.000005156 0.000008450 -0.000004802 -0.000000438 -0.000004806 0.000000038 0.000000959 0.000000478 -0.000000102 -0.000002516 -0.000004990 0.000002836 -0.000002367 0.000012410 -0.000001624 0.000001396 -0.000005639 0.000000493 0.000003719 0.000005991 -0.000002915 0.000001176 0.000008856 0.000002258 0.000008367 0.000006364 -0.000010769 0.000006980 -0.000004728 -0.000002697 -0.000004944 -0.000004578 -0.000004970 -0.000005051 0.000004097 0.000001120 -0.000006854 -0.000005067 0.000006715 0.000014057 0.000009599 0.000014874 -0.000000621 -0.000010385 0.000012044 271.63369999999986 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000259565 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63369999999986 0 1 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31237.inp" -scrdir="/scratch/" chk=000259565-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 000259565 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 35 16 16 12 12 12 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 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 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| 0.000120 0.000040 0.119036 0.028467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.811887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.4538150569 242 560 242 76 76 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 37 37 37 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 0 271.63369999999986 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.692747 0.000000 3.125760 6.072489 0.000000 3.603946 2.487776 4.853900 0.000000 2.873174 2.949327 3.450601 1.502873 0.000000 4.359434 4.188162 2.512829 3.933650 2.627021 0.000000 3.802436 3.067691 3.147822 2.489495 1.385415 1.477030 0.000000 4.978601 1.407599 5.951259 1.428690 2.543979 4.510186 3.113703 0.000000 3.502834 3.747130 5.443148 1.420689 2.562228 5.036944 3.637199 2.432114 0.000000 5.909843 3.704382 7.657782 2.878478 4.381167 6.664977 5.191156 2.456220 2.460207 0.000000 4.104887 5.484226 1.393306 4.837930 3.390445 1.432821 2.612653 5.663423 5.731264 7.670709 0.000000 5.963727 2.392647 7.255938 2.476856 3.848509 5.880212 4.461624 1.412662 2.813079 1.412122 7.034692 0.000000 1.967777 4.030211 3.146269 2.559203 1.493661 3.223883 2.536111 3.653178 3.206060 5.241694 3.455242 4.862576 0.000000 4.796298 4.215977 6.840588 2.468520 3.856472 6.289302 4.837565 2.811157 1.408179 1.421660 7.084988 2.433574 4.532178 0.000000 5.773984 4.378347 3.756348 4.846264 3.744119 1.432496 2.464876 5.057615 6.081765 7.349756 2.434944 6.371741 4.471250 7.208118 0.000000 6.539973 6.683588 3.677909 6.809525 5.446508 2.891413 4.362262 7.282846 7.903897 9.529466 2.471201 8.653443 5.642605 9.178257 2.448842 0.000000 5.346296 6.574703 2.356761 6.206180 4.757271 2.475878 3.880630 6.928691 7.144787 9.028817 1.418437 8.314795 4.736910 8.491356 2.792171 1.408051 0.000000 6.708204 5.682039 4.214293 6.206157 5.011829 2.486906 3.783462 6.436923 7.420299 8.748340 2.830257 7.754271 5.518388 8.584529 1.400753 1.424840 2.429790 0.000000 7.291477 4.940395 9.153642 4.396936 5.899639 8.145564 6.674896 3.851211 3.852492 1.518506 9.175082 2.550046 6.724107 2.556094 8.762803 10.995880 10.528720 10.161145 0.000000 7.867413 8.096859 4.898500 8.321732 6.947948 4.408377 5.878418 8.767060 9.413721 11.037657 3.862456 10.134066 7.051770 10.694425 3.841678 1.517008 2.547790 2.557769 12.498817 0.000000 4.679517 2.726166 4.080060 2.588393 2.096281 2.151913 1.101612 2.837231 3.734145 4.861628 3.440744 4.048220 3.485470 4.716935 2.622938 4.835145 4.581770 4.004492 6.262252 6.318330 0.000000 2.741900 4.646018 5.000849 2.170302 2.769267 5.111206 3.866407 3.425303 1.094301 3.448162 5.542384 3.907359 3.066493 2.170100 6.318758 7.874874 6.955037 7.579585 4.724990 9.355681 4.159348 0.000000 6.979382 2.564481 8.095434 3.451635 4.700262 6.487997 5.151716 2.156664 3.907299 2.188494 7.736105 1.094841 5.731808 3.438957 6.774069 9.134862 8.942067 8.117048 2.781633 10.573887 4.629130 5.001594 0.000000 2.435549 4.064102 4.185290 2.701584 2.172167 4.184290 3.386689 3.619504 3.200675 4.986832 4.488974 4.664585 1.097648 4.344232 5.315604 6.557881 5.710369 6.375741 6.392337 7.937021 4.211945 3.176376 5.500109 0.000000 2.454845 4.544733 2.628309 3.505065 2.195218 2.891426 2.736616 4.456103 4.280071 6.261295 2.840184 5.753254 1.098726 5.613991 4.087211 4.876960 3.950472 4.923566 7.753157 6.205217 3.808020 4.112055 6.539902 1.821562 0.000000 5.148226 5.312031 7.442841 3.454295 4.730865 7.159087 5.742271 3.907313 2.169984 2.182706 7.838461 3.429354 5.250067 1.096188 8.151982 10.028648 9.255193 9.511451 2.762450 11.538815 5.659321 2.492246 4.353114 5.035070 6.345563 0.000000 6.289042 3.748830 4.664926 4.680869 3.867678 2.175254 2.615254 4.593725 5.982855 6.895924 3.427718 5.807445 4.835998 6.955378 1.097532 3.439731 3.889628 2.160974 8.230828 4.717219 2.368426 6.398112 6.069934 5.561605 4.636204 7.952723 0.000000 5.530828 7.533691 2.500058 6.950516 5.477312 3.446040 4.756879 7.794575 7.766460 9.799483 2.150704 9.175783 5.237269 9.147377 3.885965 2.183345 1.094792 3.435343 11.306946 2.778533 5.526279 7.442870 9.860970 6.193212 4.393362 9.836170 4.983268 0.000000 7.757454 6.112129 5.309073 6.969307 5.885413 3.472125 4.631641 7.017809 8.236442 9.354729 3.925898 8.270597 6.474129 9.323694 2.167465 2.187502 3.426726 1.095774 10.710591 2.768663 4.675752 8.484501 8.507100 7.272707 5.901857 10.287148 2.485254 4.351269 0.000000 8.069433 4.903212 9.741729 4.915155 6.388360 8.489999 7.051945 4.068161 4.641113 2.181632 9.623465 2.657930 7.281951 3.475966 8.949735 11.270741 10.928104 10.330010 1.103128 12.749092 6.550817 5.604758 2.428763 6.931042 8.253580 3.832832 8.306360 11.770251 10.781898 0.000000 7.445188 5.634883 9.605222 4.909352 6.388494 8.792636 7.321209 4.510372 4.198521 2.177915 9.736943 3.297112 7.004573 2.860104 9.503341 11.661657 11.113222 10.898116 1.106098 13.170059 7.038225 4.949084 3.569227 6.533295 8.056084 2.788116 9.035729 11.837264 11.495337 1.785960 0.000000 7.669607 5.613327 9.466232 4.899292 6.378201 8.520416 7.058877 4.486900 4.216519 2.177214 9.525725 3.270659 7.287458 2.892205 9.143524 11.364935 10.882722 10.539203 1.106388 12.866782 6.565065 4.975838 3.535538 7.074058 8.330621 2.847773 8.616115 11.645706 11.090256 1.785060 1.778650 0.000000 7.866805 8.803325 4.849917 8.785540 7.348808 4.922419 6.393758 9.369524 9.786359 11.578600 4.075297 10.757865 7.270107 11.118578 4.628290 2.179965 2.658380 3.477782 13.065949 1.102757 6.953004 9.612619 11.273697 8.160961 6.363447 11.904768 5.595523 2.429358 3.838847 13.387159 13.684346 13.428676 0.000000 8.433922 8.237953 5.621470 8.720422 7.369604 4.911908 6.339409 9.043892 9.895877 11.400158 4.524658 10.406598 7.431652 11.151245 4.190613 2.175691 3.299185 2.864388 12.848678 1.106107 6.772788 9.914466 10.765125 8.220934 6.539828 12.045681 4.944535 3.584836 2.801868 13.027313 13.508799 13.288109 1.786476 0.000000 8.572889 8.560440 5.547379 8.841319 7.535749 4.921372 6.356118 9.237740 9.920995 11.468064 4.495829 10.561591 7.801649 11.160159 4.204551 2.175681 3.262593 2.887848 12.895260 1.106485 6.641757 9.884630 10.968159 8.731772 7.036505 11.999398 4.965404 3.512944 2.843118 13.123873 13.629714 13.192708 1.785612 1.778347 0.000000 5.217128 0.993758 5.268907 2.525866 2.436575 3.331034 2.379393 1.976888 3.926210 4.424906 4.603923 3.229860 3.433202 4.681894 3.543320 5.763337 5.648228 4.822138 5.766685 7.174395 2.283204 4.655614 3.537593 3.614925 3.767702 5.762886 3.047630 6.605992 5.319296 5.824075 6.413462 6.415693 7.856864 7.309000 7.691794 0.000000 2.271157 5.626415 0.995761 4.091151 2.802454 2.671323 2.798996 5.304557 4.532374 6.822791 2.033696 6.540784 2.521055 5.926888 4.066602 4.481533 3.250601 4.792640 8.301637 5.793408 3.727738 4.026685 7.445679 3.566036 2.339111 6.483206 4.814484 3.492262 5.877006 8.946020 8.719054 8.595338 5.815489 6.490534 6.406590 4.923644 0.000000 C17H17ClO2 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 0 271.63369999999986 AuxInfo=1/0/N:20,19,18,14,15,9,17,12,7,13,16,10,6,5,4,11,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClOOC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s2s4;s4;;s3s6;s8s10;s1s5;s9s10;s6;;s11s16;s15s16;s10;s16;s7;s9;s12;s13;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5849802 0.1533991 0.1259086 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= 12561 NPrTT= 63305 LenC2= 10651 LenP2D= 33594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.44D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1267.02082692956 -1267.10858204758 -0.087755118019 -1267.31707273307 -0.208490685496 -1267.32948894521 -0.012416212133 -1267.36316405660 -0.033675111390 -1267.36539504075 -0.002230984156 -1267.36552730948 -0.000132268726 -1267.36555801710 -0.000030707618 -1267.36556467694 -0.000006659847 -1267.36571403236 -0.000149355416 -1267.36571428510 -0.000000252739 -1267.36571425073 0.000000034373 -1267.36571446132 -0.000000210589 -1267.36571446896 -0.000000007645 -1267.36571446931 -0.000000000347 -1267.36571446936 -0.000000000053 -1267.36571446938 -0.000000000014 -1267.36571447 17 1.261941175966e+03 -6.093149597405e+03 2.003388891913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468323. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 8.55D+02 1.62D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.37D+02 1.69D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.31D-01 6.73D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.26D-04 1.76D-03. 82 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.72D-08 2.39D-05. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.55D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.23D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.386 -22.943 214.891 5.667 -9.075 109.209 585.641 -68.453 483.462 9.805 -34.515 187.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2993S 2018-02-20T23:38:01.000+01:00 -100.69968 -18.79103 -18.79095 -9.98095 -9.97300 -9.97029 -9.94667 -9.93967 -9.93273 -9.92890 -9.92185 -9.92000 -9.91996 -9.90818 -9.90787 -9.90729 -9.90166 -9.89962 -9.89925 -9.89359 -9.17814 -7.00312 -6.99123 -6.99019 -0.97216 -0.97042 -0.79899 -0.78845 -0.77346 -0.74482 -0.71726 -0.68947 -0.68266 -0.67380 -0.65238 -0.62876 -0.61127 -0.56713 -0.55830 -0.55176 -0.54697 -0.52435 -0.48656 -0.46252 -0.46035 -0.44298 -0.43798 -0.42767 -0.41359 -0.40389 -0.39221 -0.38867 -0.38511 -0.38147 -0.37529 -0.36806 -0.36055 -0.35509 -0.35129 -0.34893 -0.34679 -0.32889 -0.32526 -0.32503 -0.31418 -0.30293 -0.29754 -0.29382 -0.28722 -0.27332 -0.26923 -0.26318 -0.22829 -0.21735 -0.20274 -0.19313 -0.10378 -0.04730 -0.04011 -0.03519 -0.03014 0.00250 0.03785 0.05964 0.07797 0.08876 0.09367 0.09652 0.09903 0.10286 0.11859 0.12170 0.13125 0.13817 0.14124 0.14572 0.15075 0.15287 0.15410 0.16365 0.16852 0.17342 0.17399 0.17547 0.17989 0.18887 0.19704 0.20249 0.20595 0.22101 0.22809 0.24262 0.24497 0.24687 0.24959 0.25660 0.26119 0.26636 0.27550 0.28635 0.29116 0.29559 0.31114 0.32256 0.32527 0.33828 0.33901 0.34313 0.35174 0.35416 0.35727 0.36159 0.36580 0.37071 0.38341 0.38539 0.38862 0.39476 0.40030 0.40828 0.41455 0.41700 0.41842 0.42469 0.43153 0.43949 0.44081 0.45049 0.45402 0.46647 0.47282 0.48236 0.48821 0.50331 0.52127 0.52438 0.53611 0.54255 0.56236 0.57214 0.58462 0.59067 0.59465 0.61365 0.62843 0.63532 0.65416 0.65748 0.68386 0.71206 0.72399 0.73022 0.73888 0.75525 0.75959 0.77637 0.78546 0.80505 0.81989 0.84720 0.86099 0.89092 0.89620 0.90325 0.93064 0.94260 0.94796 0.96920 0.98196 0.98783 0.99887 1.00070 1.01752 1.02639 1.03401 1.04316 1.05098 1.06354 1.06758 1.10252 1.11132 1.12471 1.13282 1.13716 1.15973 1.17712 1.18965 1.21870 1.25055 1.26768 1.28549 1.30367 1.33258 1.38912 1.42781 1.45487 1.72959 1.73536 5.91098 5.92898 5.93903 8.71638 22.27507 22.38802 22.49800 22.53088 22.56074 22.57099 22.58325 22.58722 22.62853 22.63890 22.65949 22.68049 22.69339 22.70582 22.73080 22.77461 22.78978 41.52679 41.53334 217.59241 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 37 Cl O O C C C C C 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 H H H -0.095902 -0.412628 -0.409652 0.187247 0.268165 0.287878 -0.416472 0.102038 -0.378668 0.486411 0.105177 -0.555355 -0.813139 -0.388000 -0.375561 0.474341 -0.540806 -0.396044 -0.809583 -0.805619 0.283139 0.255737 0.255325 0.305536 0.312449 0.230937 0.234609 0.259854 0.234822 0.227612 0.230527 0.232175 0.230891 0.231912 0.234311 0.364285 0.362052 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 Cl O O C C C C C C C C C C C C C C C C C -0.095902 -0.048343 -0.047600 0.187247 0.268165 0.287878 -0.133333 0.102038 -0.122931 0.486411 0.105177 -0.300030 -0.195154 -0.157064 -0.140952 0.474341 -0.280952 -0.161222 -0.119269 -0.108504 0.00000 2.23698270e-01 -7.10054314e-01 1.79462972e-01 3.55385707e+02 -2.29434326e+01 2.14890717e+02 5.66715728e+00 -9.07547764e+00 1.09208900e+02 -25.3676 -0.0021 0.0012 0.0015 3.6050 5.0588 10.6977 27.8109 30.0433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.0892 27.7798 30.0307 39.2446 47.7363 63.4931 90.4354 114.9207 145.8066 165.3997 178.4965 207.2987 213.7934 219.2315 247.5204 292.0807 299.6362 306.5424 357.5607 383.1801 431.3527 443.9070 457.2657 462.8086 492.0379 498.0422 507.4672 540.1752 555.6549 572.9077 583.7097 592.2064 610.1683 681.1873 712.9131 717.0257 726.9535 738.8612 748.4742 789.6787 815.5929 822.2243 884.6137 892.3009 930.9903 934.4890 940.7500 947.1298 959.2221 962.5264 1002.7279 1006.1060 1015.4539 1046.2206 1046.5329 1103.1980 1116.8803 1133.6812 1145.6357 1148.0448 1179.4872 1189.5139 1222.0133 1233.4107 1236.9542 1247.8399 1291.2701 1296.2934 1298.5242 1354.1503 1368.9834 1394.4418 1397.9265 1398.4183 1425.3466 1434.8620 1464.9721 1469.1003 1470.0175 1473.6991 1475.2292 1490.1850 1498.3900 1557.8797 1567.5012 1599.6475 1630.1558 1634.4541 2978.4090 2979.1571 3056.4652 3056.7280 3074.8175 3075.5729 3088.1060 3092.0025 3113.9905 3130.4980 3144.9200 3152.8295 3156.9478 3161.6940 3164.5624 3444.9884 3498.5477 1.0456 5.7586 5.4672 1.1233 3.1923 5.4035 4.2438 10.4486 6.4401 4.8712 6.8774 5.0379 4.8356 4.4700 2.9366 3.2101 3.2659 3.8050 3.3707 3.8688 3.7847 4.5650 2.9712 2.5646 1.8712 3.4747 2.5650 5.5781 5.3862 3.1656 3.9003 3.4505 1.4662 4.5621 4.7435 6.1946 3.9640 4.0514 3.3568 3.3451 1.4173 1.3281 1.4293 1.4265 2.6380 1.8294 1.6865 2.2535 1.3749 1.3699 1.5279 1.5664 3.4118 1.5525 1.5633 1.7584 1.2741 1.6071 1.4138 1.4532 2.1151 1.5387 1.7726 1.6293 1.3712 2.3794 2.0317 1.8757 1.7033 2.6298 4.3033 2.6455 1.2319 1.3309 3.0003 2.7797 1.1433 1.0486 1.0470 1.2110 1.2041 2.5406 3.0809 6.2886 5.9126 6.8796 6.3693 6.6232 1.0374 1.0376 1.0974 1.0972 1.0648 1.0794 1.0988 1.0988 1.0877 1.0887 1.0960 1.0920 1.0923 1.0956 1.1124 1.0674 1.0646 0.0004 0.0026 0.0029 0.0010 0.0043 0.0128 0.0204 0.0813 0.0807 0.0785 0.1291 0.1276 0.1302 0.1266 0.1060 0.1614 0.1728 0.2107 0.2539 0.3347 0.4149 0.5300 0.3660 0.3236 0.2669 0.5078 0.3892 0.9590 0.9798 0.6122 0.7830 0.7130 0.3216 1.2472 1.4204 1.8764 1.2342 1.3031 1.1080 1.2290 0.5555 0.5290 0.6590 0.6692 1.3472 0.9413 0.8794 1.1911 0.7454 0.7477 0.9051 0.9342 2.0728 1.0012 1.0088 1.2609 0.9364 1.2169 1.0933 1.1284 1.7337 1.2828 1.5596 1.4604 1.2361 2.1829 1.9959 1.8571 1.6922 2.8412 4.7517 3.0308 1.4184 1.5335 3.5913 3.3718 1.4457 1.3334 1.3330 1.5496 1.5439 3.3240 4.0754 8.9923 8.5595 10.3720 9.9724 10.4247 5.4220 5.4260 6.0405 6.0404 5.9313 6.0157 6.1740 6.1892 6.2142 6.2862 6.3870 6.3958 6.4141 6.4528 6.5636 7.4636 7.6772 0.5604 0.2594 1.7275 0.2417 0.6901 0.3212 0.6386 3.1256 0.7945 4.9875 3.5532 7.3477 0.0423 0.2086 2.1198 4.5968 2.2012 1.5972 8.1686 9.7175 5.4525 13.1692 7.3984 27.2085 68.6910 18.6795 47.5738 13.5659 11.0315 12.6672 3.6451 15.1996 99.4152 25.9577 7.5025 0.3069 1.4282 11.6588 13.0403 14.5958 45.0285 34.3310 8.7144 8.7349 18.3724 14.4676 4.1505 33.3294 5.6856 2.1249 24.2204 30.3563 14.8104 12.1451 15.8619 1.4000 48.1102 72.1926 25.5167 62.6167 3.9532 43.3459 6.3067 16.0550 66.1196 3.6754 59.9916 0.0854 0.8782 79.0388 4.6854 6.8882 11.0199 10.2854 5.0571 4.4302 17.2265 15.5041 13.7053 3.1542 58.8711 15.2559 20.7768 26.7251 37.9827 56.2831 78.5948 104.7775 42.1926 30.4400 19.0513 18.8955 12.3441 9.9477 19.1856 18.9659 8.5939 13.4649 20.4714 7.9465 6.0745 7.0191 2.7247 182.8470 60.1699 17 8 8 6 6 6 6 6 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 1 1 1 0.00 0.00 0.01 0.00 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