Gaussian 09 GINC-KIMIK2024 CBGUSER 000094128 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 397.9807999999998 0 1 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10525.inp" -scrdir="/scratch/" chk=000094128.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094128 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 35 35 35 35 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 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 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 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 3 4 5 5 6 6 7 8 9 9 9 10 10 10 12 12 13 13 14 15 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 11 14 15 16 12 17 13 18 17 18 11 12 15 11 13 14 25 26 27 28 16 16 19 20 21 23 22 24 29 30 31 32 33 34 35 36 37 38 1.7345 1.7389 1.7387 1.7411 1.4316 1.3609 1.4196 1.3662 1.2229 1.2229 1.3947 1.5004 1.3947 1.3949 1.4998 1.3949 1.0958 1.0957 1.0958 1.096 1.3948 1.395 1.4894 1.4895 1.4981 1.3411 1.4981 1.3411 1.0953 1.0951 1.095 1.0954 1.095 1.095 1.0856 1.0848 1.0857 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 11 11 12 11 11 13 1 1 9 5 5 5 9 9 25 6 6 6 10 10 27 2 2 10 3 3 9 4 4 14 5 5 7 6 6 8 17 17 21 18 18 22 19 19 19 29 29 30 20 20 20 32 32 33 19 19 35 20 20 37 5 6 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 17 18 12 15 15 13 14 14 9 10 10 9 25 26 25 26 26 10 27 28 27 28 28 10 16 16 9 16 16 14 15 15 7 19 19 8 20 20 21 23 23 22 24 24 29 30 31 30 31 31 32 33 34 33 34 34 35 36 36 37 38 38 115.6933 116.1493 119.7966 120.0279 120.1755 119.8093 119.9978 120.1929 119.9969 120.0164 119.9867 109.0527 109.6798 109.8119 112.0581 112.2653 103.8682 109.0749 110.048 109.9013 112.1394 111.9098 103.67 118.8766 121.1198 120.0036 118.8856 121.1299 119.9845 120.0078 119.9927 119.9995 125.8808 109.5645 124.5547 125.4297 110.02 124.5503 120.3201 117.3118 122.3681 120.3187 117.315 122.3663 111.9345 110.5575 110.5569 107.4716 107.4755 108.7088 111.9485 110.5369 110.5386 107.4947 107.4919 108.6957 120.8236 122.6812 116.4953 120.8239 122.6802 116.4959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 18 18 18 13 13 12 12 15 15 11 11 11 15 15 15 11 11 12 12 13 13 14 14 11 11 11 14 14 14 11 11 13 13 2 2 10 10 3 3 9 9 5 5 7 7 6 6 8 8 17 17 17 23 23 23 17 17 21 21 18 18 18 24 24 24 18 18 22 22 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 12 12 12 17 17 13 13 13 18 18 11 11 11 11 12 12 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 22 22 22 22 22 22 24 24 24 24 9 25 26 7 19 10 27 28 8 20 1 10 1 10 5 25 26 5 25 26 3 16 3 16 1 9 1 9 6 27 28 6 27 28 2 16 2 16 4 15 4 15 4 14 4 14 21 23 21 23 22 24 22 24 29 30 31 29 30 31 35 36 35 36 32 33 34 32 33 34 37 38 37 38 179.9951 -56.9476 56.5943 0.0005 -179.9508 -179.997 -56.5844 56.9725 -0.0053 -179.9474 -0.0609 -179.9674 179.9098 0.0034 90.0004 -31.6247 -148.0708 -89.9703 148.4045 31.9584 179.9758 -0.0139 -0.0535 179.9568 0.1834 -179.9102 -179.9009 0.0055 -89.9964 147.8437 31.8264 90.0881 -32.0719 -148.0892 -179.9666 -0.0039 -0.0512 179.9115 -0.0134 179.9552 -179.9752 -0.0066 -0.0054 -179.974 179.9841 0.0155 -0.0459 179.9504 -179.9979 -0.0016 -0.0566 179.9514 -179.9993 0.0088 -179.9775 60.2406 -60.1912 0.0263 -119.7555 119.8126 -179.9975 0.0007 -0.0012 179.997 -179.9832 60.2106 -60.1793 0.0084 -119.7979 119.8122 179.9986 -0.0075 0.0068 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 228 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 38 38 38 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= 17766 NPrTT= 87278 LenC2= 14041 LenP2D= 41208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.76D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00211 0.00373 0.00771 0.00792 0.00906 0.00952 0.01243 0.01421 0.01443 0.01566 0.01597 0.01902 0.02117 0.02156 0.02157 0.02160 0.02165 0.02265 0.02347 0.02561 0.02849 0.02860 0.02871 0.02899 0.04837 0.05544 0.06010 0.06679 0.06752 0.07166 0.07194 0.07209 0.07229 0.07307 0.10457 0.11427 0.13711 0.13793 0.15129 0.15567 0.15778 0.15813 0.15999 0.16000 0.16001 0.16002 0.16005 0.16012 0.16717 0.18469 0.21941 0.22394 0.23266 0.23614 0.24637 0.24857 0.24976 0.24996 0.24998 0.25000 0.25002 0.25004 0.25024 0.25030 0.25154 0.25230 0.26368 0.27649 0.28120 0.29958 0.31460 0.31601 0.31855 0.32375 0.32582 0.32780 0.33217 0.33520 0.34052 0.34146 0.34161 0.34204 0.34218 0.34237 0.34239 0.34332 0.34501 0.34754 0.35257 0.35322 0.35407 0.35414 0.36779 0.37403 0.41295 0.42872 0.43949 0.45950 0.46503 0.47050 0.48110 0.52232 0.52693 0.56962 0.58146 0.78345 0.94036 RFO step: Lambda=-5.28403196D-08. 1 2 0.00127483 0.00000070 0.00000040 0.00000001 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 3.45302 3.41304 3.41283 3.39720 2.82248 2.66423 2.82289 2.66383 2.37045 2.37063 2.67781 2.85159 2.68161 2.67791 2.85124 2.68155 2.07937 2.08608 2.08583 2.07949 2.66883 2.66873 2.83359 2.83362 2.86152 2.57402 2.86153 2.57401 2.08430 2.08774 2.08731 2.08430 2.08734 2.08772 2.06957 2.07002 2.06957 2.07002 2.01912 2.01773 2.14546 2.03641 2.10132 2.14534 2.03644 2.10140 2.06066 2.06032 2.16215 1.87643 1.87734 1.89098 1.94675 1.95913 1.91029 1.87517 1.89114 1.87863 1.95905 1.94750 1.90948 2.07358 2.08175 2.12786 2.07334 2.08193 2.12791 2.10387 2.10375 2.07556 2.13754 1.93201 2.21363 2.13709 1.93236 2.21373 2.07796 2.04045 2.16478 2.07786 2.04048 2.16485 1.93109 1.93702 1.93922 1.89806 1.89868 1.85768 1.93112 1.93910 1.93710 1.89863 1.89810 1.85770 2.11689 2.10535 2.06094 2.11691 2.10532 2.06095 2.55988 -1.62463 0.43880 0.02275 -3.12139 -2.58336 -0.46301 1.60025 -0.02108 3.12284 -0.01993 3.13384 3.12079 -0.00862 1.80124 -0.25289 -2.40402 -1.33945 2.88960 0.73847 -3.14122 0.00110 -0.00047 -3.14134 0.02059 -3.13318 -3.12015 0.00926 -1.79246 2.41346 0.26290 1.34826 -0.72901 -2.87958 3.13930 -0.00243 -0.00146 3.13999 0.00024 3.13700 -3.14121 -0.00445 0.00105 -3.13571 -3.14128 0.00515 0.01861 -3.12511 -3.12567 0.01379 -0.01768 3.12571 3.12636 -0.01343 -3.13554 1.03889 -1.02452 0.00835 -2.10042 2.11937 -3.13926 0.00054 0.00009 3.13989 3.13623 1.02533 -1.03806 -0.00730 -2.11820 2.10159 3.13942 -0.00050 -0.00027 -3.14019 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00005 0.00005 -0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 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 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 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 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00010 0.00007 0.00006 0.00003 0.00000 -0.00005 -0.00007 0.00006 0.00004 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00116 0.00118 0.00119 0.00001 -0.00011 -0.00088 -0.00089 -0.00087 0.00001 0.00005 -0.00004 -0.00003 -0.00008 -0.00007 -0.00040 -0.00044 -0.00040 -0.00036 -0.00040 -0.00036 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00007 0.00007 0.00036 0.00033 0.00038 0.00032 0.00029 0.00033 -0.00004 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00007 -0.00013 -0.00004 0.00002 0.00001 0.00006 0.00023 0.00024 0.00026 0.00029 0.00030 0.00032 0.00000 0.00002 -0.00006 -0.00003 -0.00025 -0.00028 -0.00026 -0.00030 -0.00033 -0.00032 0.00000 0.00000 0.00005 0.00006 0.00010 0.00004 0.00006 0.00000 -0.00003 0.00006 -0.00010 0.00011 -0.00002 -0.00005 0.00000 0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00004 0.00007 -0.00001 -0.00007 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00002 0.00007 0.00007 -0.00003 -0.00003 -0.00006 -0.00001 0.00020 -0.00002 -0.00006 -0.00004 -0.00014 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00007 0.00004 0.00005 -0.00009 0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00003 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0.00000 -0.00014 0.00002 0.00009 -0.00001 -0.00007 -0.00003 0.00001 0.00002 0.00006 -0.00008 0.00002 -0.00003 0.00014 0.00002 0.00000 -0.00007 -0.00006 0.00014 0.00004 -0.00002 -0.00005 -0.00013 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00005 0.00003 -0.00008 0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00148 0.00154 0.00156 0.00034 -0.00019 0.00112 0.00117 0.00122 -0.00046 -0.00006 0.00012 0.00000 0.00013 0.00001 -0.00010 -0.00025 -0.00013 -0.00011 -0.00027 -0.00014 0.00014 -0.00002 0.00015 -0.00001 -0.00017 -0.00005 -0.00017 -0.00005 -0.00056 -0.00067 -0.00058 -0.00056 -0.00067 -0.00058 -0.00006 0.00009 -0.00006 0.00009 -0.00006 0.00005 -0.00021 -0.00010 0.00002 -0.00010 0.00017 0.00006 0.00008 0.00000 -0.00047 -0.00055 0.00003 0.00015 0.00045 0.00057 0.00073 0.00080 0.00080 0.00081 0.00088 0.00089 0.00003 -0.00001 -0.00005 -0.00009 -0.00071 -0.00080 -0.00079 -0.00084 -0.00093 -0.00092 -0.00006 0.00001 0.00007 0.00014 3.45311 3.41310 3.41290 3.39721 2.82247 2.66426 2.82282 2.66392 2.37043 2.37059 2.67783 2.85159 2.68163 2.67787 2.85127 2.68158 2.07938 2.08610 2.08587 2.07950 2.66886 2.66877 2.83360 2.83361 2.86153 2.57403 2.86154 2.57402 2.08430 2.08777 2.08729 2.08430 2.08732 2.08775 2.06958 2.07003 2.06958 2.07003 2.01897 2.01775 2.14555 2.03639 2.10124 2.14531 2.03645 2.10142 2.06071 2.06024 2.16217 1.87640 1.87748 1.89100 1.94676 1.95906 1.91023 1.87531 1.89118 1.87861 1.95900 1.94737 1.90951 2.07360 2.08174 2.12785 2.07335 2.08193 2.12791 2.10386 2.10377 2.07555 2.13750 1.93208 2.21361 2.13711 1.93238 2.21369 2.07798 2.04038 2.16482 2.07789 2.04041 2.16489 1.93109 1.93698 1.93925 1.89802 1.89872 1.85768 1.93112 1.93915 1.93705 1.89867 1.89806 1.85769 2.11691 2.10537 2.06090 2.11694 2.10533 2.06091 2.56136 -1.62308 0.44036 0.02309 -3.12158 -2.58224 -0.46185 1.60147 -0.02154 3.12278 -0.01981 3.13385 3.12093 -0.00860 1.80114 -0.25315 -2.40415 -1.33956 2.88933 0.73833 -3.14108 0.00108 -0.00032 -3.14134 0.02042 -3.13323 -3.12032 0.00921 -1.79302 2.41279 0.26232 1.34769 -0.72968 -2.88016 3.13924 -0.00234 -0.00152 3.14008 0.00018 3.13705 -3.14142 -0.00455 0.00106 -3.13581 -3.14111 0.00521 0.01869 -3.12511 -3.12615 0.01324 -0.01765 3.12586 3.12681 -0.01286 -3.13481 1.03968 -1.02371 0.00916 -2.09954 2.12025 -3.13923 0.00053 0.00004 3.13980 3.13552 1.02453 -1.03885 -0.00814 -2.11913 2.10067 3.13936 -0.00049 -0.00020 -3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.004286 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114516e-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 3 4 5 5 6 6 7 8 9 9 9 10 10 10 12 12 13 13 14 15 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 11 14 15 16 12 17 13 18 17 18 11 12 15 11 13 14 25 26 27 28 16 16 19 20 21 23 22 24 29 30 31 32 33 34 35 36 37 38 1.8273 1.8061 1.806 1.7977 1.4936 1.4098 1.4938 1.4096 1.2544 1.2545 1.417 1.509 1.419 1.4171 1.5088 1.419 1.1004 1.1039 1.1038 1.1004 1.4123 1.4122 1.4995 1.4995 1.5143 1.3621 1.5143 1.3621 1.103 1.1048 1.1046 1.103 1.1046 1.1048 1.0952 1.0954 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 13 11 11 12 11 11 13 1 1 9 5 5 5 9 9 25 6 6 6 10 10 27 2 2 10 3 3 9 4 4 14 5 5 7 6 6 8 17 17 21 18 18 22 19 19 19 29 29 30 20 20 20 32 32 33 19 19 35 20 20 37 5 6 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 17 18 12 15 15 13 14 14 9 10 10 9 25 26 25 26 26 10 27 28 27 28 28 10 16 16 9 16 16 14 15 15 7 19 19 8 20 20 21 23 23 22 24 24 29 30 31 30 31 31 32 33 34 33 34 34 35 36 36 37 38 38 115.6869 115.6075 122.9259 116.6776 120.3966 122.919 116.6797 120.4013 118.0668 118.0476 123.8821 107.5117 107.5638 108.345 111.5407 112.2497 109.4514 107.4395 108.3542 107.6376 112.2454 111.5837 109.405 118.8073 119.2754 121.9173 118.7939 119.2858 121.9203 120.5429 120.5359 118.9206 122.4719 110.6962 126.8318 122.4461 110.7161 126.8376 119.0585 116.9089 124.0325 119.0524 116.911 124.0366 110.6432 110.9828 111.1092 108.7509 108.7862 106.4374 110.6453 111.1024 110.9874 108.7833 108.7532 106.4382 121.2887 120.6278 118.0834 121.29 120.6259 118.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 12 12 18 18 18 13 13 12 12 15 15 11 11 11 15 15 15 11 11 12 12 13 13 14 14 11 11 11 14 14 14 11 11 13 13 2 2 10 10 3 3 9 9 5 5 7 7 6 6 8 8 17 17 17 23 23 23 17 17 21 21 18 18 18 24 24 24 18 18 22 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 17 17 13 13 13 18 18 11 11 11 11 12 12 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 22 22 22 22 22 22 24 24 24 9 25 26 7 19 10 27 28 8 20 1 10 1 10 5 25 26 5 25 26 3 16 3 16 1 9 1 9 6 27 28 6 27 28 2 16 2 16 4 15 4 15 4 14 4 14 21 23 21 23 22 24 22 24 29 30 31 29 30 31 35 36 35 36 32 33 34 32 33 34 37 38 37 146.6704 -93.0844 25.1415 1.3035 -178.8426 -148.0157 -26.5288 91.6874 -1.2076 178.9256 -1.1419 179.5559 178.8084 -0.4938 103.2037 -14.4897 -137.7402 -76.7448 165.5618 42.3113 -179.9787 0.0631 -0.0271 -179.9853 1.1798 -179.5179 -178.7715 0.5308 -102.7002 138.2813 15.0628 77.2494 -41.7691 -164.9876 179.8687 -0.1394 -0.0839 179.908 0.0139 179.7369 -179.978 -0.255 0.06 -179.6629 -179.982 0.295 1.0661 -179.0557 -179.0879 0.7903 -1.0132 179.0901 179.1273 -0.7694 -179.6529 59.5238 -58.7004 0.4782 -120.3451 121.4307 -179.8664 0.0309 0.0051 179.9024 179.6929 58.7473 -59.4765 -0.4183 -121.3639 120.4123 179.8757 -0.0287 -0.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.9807999999998 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407116 0.000000 5.406287 5.461204 0.000000 6.265437 3.164289 3.164307 0.000000 3.516328 6.634842 3.500704 5.791730 0.000000 3.509601 3.495839 6.630453 5.788056 5.814510 0.000000 4.841835 8.695252 4.824060 7.638683 2.301877 7.809128 0.000000 4.842245 4.824802 8.695658 7.639560 7.813980 2.301970 9.583202 0.000000 2.715258 4.528048 2.703848 4.018999 2.388110 4.438203 4.190587 6.380348 0.000000 2.715697 2.704111 4.528252 4.019333 4.444528 2.378289 6.380424 4.190149 2.415702 0.000000 1.734519 4.006721 4.006446 4.530919 3.221138 3.213285 5.025291 5.025201 1.394694 1.394905 0.000000 3.014095 6.028355 2.997195 5.226852 1.431635 5.578913 2.714934 7.441296 1.500374 3.788423 2.505189 0.000000 3.014834 2.997473 6.027953 5.226761 5.584725 1.419629 7.441231 2.715018 3.787914 1.499768 2.505001 5.008902 0.000000 4.013162 1.738871 4.027033 2.721390 4.945406 3.219037 6.962013 5.032097 2.789383 1.394918 2.416030 4.289751 2.509849 0.000000 4.012807 4.027185 1.738674 2.721395 3.225727 4.940253 5.031690 6.962493 1.394664 2.789786 2.415995 2.509944 4.289548 2.416002 0.000000 4.524296 2.734218 2.734387 1.741141 4.447863 4.442530 6.385532 6.385918 2.415739 2.415973 2.789778 3.791645 3.791315 1.394757 1.395009 0.000000 4.413291 7.991263 4.396707 7.012470 1.360949 7.018019 1.222917 8.924763 3.647078 5.744305 4.455094 2.364576 6.814493 6.292545 4.460751 5.748718 0.000000 4.413041 4.398049 7.992859 7.014626 7.021435 1.366183 8.924220 1.222924 5.744836 3.646770 4.455140 6.814718 2.364593 4.461789 6.294021 5.750131 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9807999999998 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563226 0.000000 5.563241 5.555157 0.000000 6.427534 3.209171 3.209156 0.000000 3.862581 6.760821 3.314662 5.727933 0.000000 3.852234 3.323277 6.760476 5.733321 6.244800 0.000000 5.613424 8.585845 3.888911 6.982048 2.336692 8.443357 0.000000 5.592269 3.931157 8.603253 7.017671 8.445615 2.336296 10.544870 0.000000 2.789879 4.651789 2.782818 4.127896 2.421619 4.632425 4.096774 6.573255 0.000000 2.789643 2.783082 4.651615 4.127949 4.636857 2.420527 6.569917 4.104022 2.501014 0.000000 1.827262 4.083469 4.083198 4.600488 3.415124 3.409692 5.293812 5.291608 1.417038 1.417087 0.000000 3.116359 6.160608 3.065363 5.326866 1.493591 5.855896 2.745964 7.855645 1.508997 3.890088 2.570921 0.000000 3.115666 3.065780 6.160247 5.326905 5.862286 1.493810 7.858427 2.743622 3.889846 1.508812 2.570717 5.139935 0.000000 4.096935 1.806104 4.095827 2.794064 5.009757 3.148418 6.818119 4.587594 2.845700 1.419014 2.414022 4.354576 2.541074 0.000000 4.097104 4.095829 1.805990 2.793924 3.144960 5.008890 4.563748 6.833097 1.419046 2.845644 2.413981 2.541205 4.354335 2.432695 0.000000 4.629855 2.784102 2.784101 1.797719 4.417040 4.419542 5.967712 5.992208 2.475340 2.475321 2.802770 3.851226 3.851094 1.412286 1.412234 0.000000 5.117053 8.008917 3.716017 6.574245 1.409848 7.650974 1.254390 9.853097 3.645218 5.996085 4.763305 2.458447 7.254359 6.266155 4.149790 5.492017 0.000000 5.098115 3.747572 8.020173 6.600187 7.651239 1.409636 9.851408 1.254484 5.996102 3.649833 4.759375 7.249101 2.457386 4.167428 6.275631 5.509478 9.055901 0.000000 6.067862 8.741666 4.612475 7.264477 2.393810 8.227504 2.465158 10.521905 4.742342 6.879304 5.751867 3.774660 8.080290 7.095319 5.117773 6.328196 1.499470 9.596627 0.000000 6.047211 4.643424 8.753533 7.292831 8.225355 2.393941 10.518518 2.465320 6.878064 4.746261 5.746872 8.072791 3.774328 5.134896 7.104625 6.346137 9.594661 1.499489 9.919274 0.000000 5.916834 8.277694 5.009521 7.114118 2.733317 7.501043 3.786725 9.834926 4.820179 6.542008 5.588023 4.222740 7.618606 6.766987 5.173899 6.164783 2.597501 8.802862 1.514251 8.930759 0.000000 5.901063 5.025126 8.280915 7.128310 7.496266 2.733572 9.829442 3.786810 6.536671 4.820500 5.581518 7.608421 4.223391 5.181570 6.768571 6.172359 8.798683 2.597441 8.928771 1.514257 7.807811 0.000000 7.317322 10.005633 5.484451 8.297842 3.640351 9.589370 2.875657 11.881656 5.968557 8.195365 7.045301 4.890909 9.420445 8.363348 6.266728 7.504145 2.439771 10.958019 1.362115 11.262370 2.541066 10.238158 0.000000 7.292660 5.525414 10.024272 8.338088 9.587405 3.640396 11.878597 2.875871 8.196312 5.974498 7.040900 9.413524 4.890042 6.289757 8.378005 7.529528 10.956226 2.439809 11.262290 1.362108 10.239809 2.541114 12.600198 0.000000 2.557481 6.655383 4.142480 6.232848 2.105586 5.905138 3.150047 7.827771 2.169596 4.113536 2.702731 1.100354 5.129361 4.875977 3.448818 4.635036 2.965790 7.272911 4.246942 8.143137 4.687658 7.743866 5.318129 9.464830 0.000000 4.044094 6.646726 2.740253 5.392880 2.118325 6.758418 2.313349 8.659202 2.181094 4.611218 3.395948 1.103908 5.927788 4.872883 2.772811 4.145565 2.512930 8.129465 3.972247 9.013338 4.729700 8.594117 4.875867 10.341848 1.799554 0.000000 4.047844 2.734842 6.645601 5.389182 6.764631 2.118534 8.660185 2.321418 4.612476 2.180774 3.397892 5.930424 1.103773 2.769714 4.872166 4.143125 8.132778 2.517138 9.017431 3.974426 8.600898 4.729155 10.344418 4.879356 5.959150 6.602393 0.000000 2.560380 4.141450 6.655322 6.232006 5.917347 2.106782 7.840247 3.129820 4.114693 2.170016 2.704389 5.131306 1.100419 3.448208 4.876225 4.634633 7.287604 2.954758 8.162077 4.240375 7.764354 4.689818 9.485141 5.306923 4.885184 5.955730 1.798980 0.000000 6.930155 9.145078 5.915321 7.930908 3.827516 8.325472 4.617633 10.658745 5.902835 7.533874 6.639575 5.319694 8.564244 7.716444 6.183400 7.107560 3.523242 9.573932 2.164974 9.563765 1.102965 8.337389 2.667192 10.832217 5.762093 5.785232 9.553531 8.725203 0.000000 5.782338 7.405806 4.348626 6.156322 2.700315 6.905479 4.091454 9.220098 4.361174 5.933926 5.145975 4.081987 7.067111 5.982959 4.478017 5.329773 2.893172 8.183973 2.170623 8.300257 1.104782 7.190862 3.264253 9.602356 4.733557 4.605884 7.994317 7.356921 1.794570 0.000000 5.225647 8.121520 5.442415 7.381717 2.674354 6.925422 4.095772 9.252520 4.649599 6.163768 5.178289 4.071884 7.087649 6.601992 5.259918 6.216417 2.889275 8.213748 2.172036 8.332984 1.104554 7.222787 3.271302 9.637579 4.315716 4.777497 8.125171 7.120932 1.794781 1.769517 0.000000 6.912951 5.932871 9.149763 7.948237 8.319351 3.827782 10.652285 4.617801 7.528524 5.903501 6.632907 8.553165 5.320288 6.192261 7.719020 7.116813 9.568548 3.523231 9.560351 2.165006 8.335605 1.102965 10.829267 2.667306 8.702645 9.546643 5.784717 5.763801 8.745175 7.730830 7.762780 0.000000 5.204157 5.450916 8.108562 7.381471 6.907258 2.675582 9.237199 4.095806 6.146077 4.643600 5.162932 7.064245 4.073367 5.258268 6.589707 6.211159 8.198546 2.889414 8.320460 2.171970 7.210824 1.104573 9.626981 3.270922 7.088264 8.104083 4.780260 4.321961 7.753615 6.719669 6.514284 1.794764 0.000000 5.778342 4.356297 7.416846 6.170042 6.913473 2.699576 9.223858 4.091441 5.937968 4.364652 5.147690 7.069214 4.082496 4.485863 5.991298 5.339975 8.190349 2.892819 8.308700 2.170680 7.203048 1.104774 9.609615 3.264698 7.350026 8.000004 4.600051 4.738441 7.744042 6.477579 6.745522 1.794589 1.769535 0.000000 8.144969 10.701217 6.331881 8.990069 4.537027 10.209231 3.970803 12.530083 6.867341 8.982242 7.889608 5.875724 10.169501 9.123305 7.115952 8.278417 3.460650 11.543756 2.145746 11.722943 2.796614 10.599816 1.095169 13.035207 6.297232 5.928021 11.116983 10.258197 2.463361 3.562953 3.573687 11.096789 9.995042 9.975305 0.000000 7.648125 10.450722 5.589441 8.607298 4.007580 10.182792 2.546836 12.428644 6.233350 8.600452 7.391004 5.022081 9.868449 8.762241 6.528905 7.838893 2.628577 11.575168 2.139059 11.989432 3.533952 11.046016 1.095407 13.341205 5.411757 4.786465 10.751088 9.896089 3.759044 4.181108 4.187613 11.695904 10.431887 10.412963 1.878511 0.000000 8.119883 6.371152 10.720124 9.031045 10.206041 4.537153 12.526126 3.971018 8.982581 6.872873 7.884779 10.161528 5.875126 7.138253 9.137726 8.303619 11.540917 3.460690 11.721747 2.145754 10.600163 2.796717 13.034206 1.095168 10.235918 11.114050 5.930763 6.287929 11.098488 9.967087 10.003808 2.463544 3.573182 3.563658 13.389011 13.833723 0.000000 7.621660 5.637532 10.473659 8.654478 10.182220 4.007470 12.426755 2.547018 8.603495 6.240883 7.387521 9.863088 5.020579 6.556034 8.780591 7.869053 11.574571 2.628592 11.990415 2.139035 11.048709 3.533974 13.342152 1.095409 9.877078 10.749991 4.791607 5.395648 11.699737 10.407509 10.442900 3.759154 4.187216 4.181496 13.835579 14.031563 1.878518 0.000000 0.2481497 0.0958199 0.0826103 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= 282 282 282 282 282 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 87278 LenC2= 13796 LenP2D= 40387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.22D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2757.19020534566 -2757.14443586273 0.045769482926 -2757.45915338800 -0.314717525262 -2757.38671166756 0.072441720439 -2757.65499830567 -0.268286638112 -2757.66523547023 -0.010237164557 -2757.66609466232 -0.000859192096 -2757.66652005686 -0.000425394536 -2757.66652637687 -0.000006320013 -2757.66667223301 -0.000145856137 -2757.66667573040 -0.000003497391 -2757.66667359592 0.000002134480 -2757.66667671507 -0.000003119150 -2757.66667682946 -0.000000114389 -2757.66667683467 -0.000000005210 -2757.66667683503 -0.000000000364 -2757.66667683506 -0.000000000033 -2757.66667683504 0.000000000024 -2757.66667684 18 2.749985121530e+03 -1.189553860054e+04 3.697377074979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 939524096 MDV= 939338811 LenX= 939338811 LenY= 939248370 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20442341e-02 4.04597852e-01 8.45248777e-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 38 17 17 17 17 8 8 8 8 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 -0.000076237 0.029973046 -0.019420434 -0.024727875 -0.015102290 0.011614445 0.024812491 -0.015147834 0.011589211 0.000019814 -0.024139066 0.016897659 -0.016799966 -0.000065591 0.017220951 0.011788117 0.007467723 0.022896562 0.020691853 -0.014611900 -0.041907591 -0.020896020 -0.014445709 -0.041462721 0.022746246 0.014316607 -0.009703786 -0.021655524 0.013499061 -0.009759135 -0.000210944 -0.024208493 0.016655556 -0.001225925 -0.019007592 -0.024179269 0.002010977 -0.022473355 -0.028452297 0.014852945 0.008174953 -0.005996223 -0.015124066 0.007907688 -0.005804439 0.000208829 -0.000854459 0.000609584 0.001458643 0.027132916 0.037393106 0.001041839 0.024983346 0.036237689 -0.005194356 -0.000998187 0.003790680 0.006253017 -0.001841864 0.003835681 -0.002573600 0.000264893 0.003012954 0.002639666 0.000201337 0.002899520 0.015557633 0.011110401 0.000055245 -0.015653216 0.011073658 -0.000143577 -0.004120950 0.004795354 -0.004173871 0.003542772 -0.005438417 0.003219676 -0.003645046 -0.005751535 0.003088629 0.004187118 0.004722909 -0.004446084 0.003897170 0.004196135 0.002015184 -0.004338537 -0.005516131 0.002262050 -0.007214998 -0.001513569 -0.000581089 -0.003847228 0.004138234 0.001960131 0.007219994 -0.001493023 -0.000573377 0.004334643 -0.005545897 0.002322608 0.001617446 0.004682495 0.005061339 0.002846345 -0.002569520 -0.006548478 -0.001558516 0.004656004 0.005026597 -0.002864552 -0.002572331 -0.006512685 0.041907591 0.013627167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2757.69485641562 -2757.69489499595 -0.000038580329 -2757.69489475835 0.000000237595 -2757.69489511972 -0.000000361368 -2757.69489518833 -0.000000068612 -2757.69489519792 -0.000000009589 -2757.69489519836 -0.000000000443 -2757.69489519833 0.000000000035 -2757.69489519838 -0.000000000051 -2757.69489520 9 2.748201027329e+03 -1.180890663764e+04 3.655464683677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 939524096 MDV= 939338811 LenX= 939338811 LenY= 939248370 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V V V -100.738011 -100.737307 -100.737249 -100.736330 -18.817714 -18.817712 -18.767460 -18.767402 -10.035931 -10.035861 -10.013451 -10.013405 -10.011963 -10.010847 -9.978570 -9.978547 -9.974274 -9.974261 -9.940005 -9.939986 -9.916116 -9.916092 -9.900659 -9.900648 -9.217036 -9.216186 -9.216128 -9.215181 -7.042901 -7.042448 -7.042393 -7.041734 -7.028980 -7.028642 -7.028209 -7.028155 -7.027285 -7.027226 -7.027065 -7.026108 -1.014895 -1.014847 -0.938810 -0.938514 -0.879787 -0.835302 -0.829936 -0.798755 -0.772649 -0.755630 -0.749779 -0.736528 -0.709597 -0.665515 -0.656591 -0.633980 -0.633942 -0.592315 -0.583974 -0.565234 -0.550548 -0.512523 -0.503549 -0.502046 -0.482590 -0.451361 -0.448728 -0.443899 -0.431480 -0.430460 -0.426756 -0.423413 -0.414868 -0.411478 -0.407575 -0.394960 -0.390765 -0.388295 -0.383996 -0.375209 -0.374860 -0.357847 -0.355608 -0.353241 -0.348144 -0.347472 -0.345374 -0.339914 -0.337544 -0.316780 -0.316439 -0.311945 -0.310727 -0.303103 -0.301331 -0.291495 -0.278574 -0.269002 -0.266891 -0.257210 -0.247390 -0.245220 -0.245194 -0.236909 -0.235307 -0.098023 -0.095977 -0.093074 -0.092790 -0.085480 -0.045631 -0.020719 0.003742 0.011197 0.018461 0.018478 0.062033 0.080068 0.096944 0.098766 0.103895 0.106770 0.112048 0.112488 0.124655 0.130958 0.133848 0.137636 0.140632 0.148846 0.153855 0.169631 0.170097 0.175003 0.175495 0.181689 0.187013 0.192874 0.200288 0.202729 0.214595 0.215909 0.219565 0.226700 0.232340 0.236006 0.239223 0.246574 0.254421 0.258181 0.271319 0.274460 0.277268 0.281404 0.288759 0.290520 0.296279 0.298225 0.311123 0.319002 0.326292 0.330097 0.332970 0.344969 0.348682 0.353702 0.355760 0.363303 0.367273 0.371375 0.377025 0.377541 0.387555 0.404129 0.405475 0.419808 0.425607 0.442233 0.447993 0.456195 0.466282 0.466470 0.469399 0.472301 0.484226 0.496003 0.500793 0.504010 0.510329 0.540233 0.546723 0.546979 0.567552 0.568549 0.580394 0.587669 0.591219 0.614382 0.620442 0.642811 0.646129 0.660081 0.662729 0.680111 0.691572 0.703806 0.713084 0.733772 0.736513 0.745475 0.748592 0.769783 0.782685 0.788541 0.792705 0.797770 0.830261 0.837369 0.848780 0.860075 0.866605 0.874076 0.874257 0.893857 0.896844 0.928256 0.931632 0.938186 0.939113 0.974099 0.984003 0.997400 1.014779 1.018371 1.027685 1.052383 1.054632 1.079397 1.086462 1.097070 1.101488 1.113695 1.122943 1.127974 1.170250 1.182364 1.190489 1.206110 1.207728 1.228686 1.247657 1.269290 1.295599 1.324172 1.357402 1.366226 1.652881 1.654723 1.764445 1.771023 5.827419 5.829616 5.857500 5.861621 5.861719 5.879162 5.883971 5.889780 5.896240 5.922846 5.940698 5.997426 8.712391 8.865305 8.878011 8.939854 22.242505 22.311747 22.313138 22.512141 22.514219 22.533977 22.534170 22.573687 22.591825 22.618671 22.619340 22.645401 22.652235 22.678209 22.678845 22.769135 41.499078 41.499468 41.547864 41.548312 217.603428 217.777474 217.794980 217.860206 137.016762 137.016784 137.016782 137.016811 29.115595 29.115602 29.117050 29.117058 15.956834 15.956827 15.954952 15.954571 15.954817 15.955068 15.957033 15.957147 15.953207 15.954456 15.956223 15.956228 15.955419 15.955421 15.956019 15.956021 21.398204 21.398375 21.398362 21.398366 20.479112 20.478690 20.478688 20.478302 20.497693 20.497339 20.497780 20.497776 20.498323 20.498323 20.498028 20.498704 2.474016 2.475073 2.784745 2.796740 1.869413 2.366938 2.452227 2.932949 2.715555 1.743344 1.590955 1.847554 2.129343 1.995202 1.968133 1.446934 1.454151 1.822154 1.842756 1.819173 1.710935 1.271582 1.615118 1.648043 1.811297 1.484894 1.288936 1.819846 1.702936 1.503310 1.993655 1.846034 1.429766 2.082047 1.714324 1.538465 1.614891 1.206329 1.463231 1.656882 1.613053 1.365421 1.542036 1.587921 1.328222 1.633116 1.460327 1.381747 1.422162 2.171586 2.159696 2.260742 2.198365 2.405409 2.413964 2.243940 2.654903 2.278148 2.286065 1.945021 2.084799 1.347818 1.345380 2.367011 2.359034 1.784964 1.925422 1.790065 2.571498 1.899005 2.864494 2.837090 2.972944 2.261330 1.943799 1.946841 2.153412 1.849697 1.554149 1.641090 1.210883 1.247469 1.400465 1.313043 1.848217 1.393944 1.076289 1.527354 1.686358 1.366505 1.360941 0.984879 1.095380 1.442497 1.398178 1.571050 1.141822 1.733203 1.482851 1.246756 1.723877 1.636058 1.358361 1.473465 1.581456 1.580016 1.345967 1.569095 1.533694 1.572202 1.730893 1.929737 1.428214 1.589883 1.593086 2.106264 1.560555 1.842945 1.484417 1.430583 1.715101 1.951095 2.419343 1.856054 2.086556 1.981607 1.953836 1.821043 1.770005 1.784277 1.811224 1.715146 1.768262 2.190901 2.074705 1.748498 2.195923 2.418245 1.801986 2.492138 2.043819 2.132450 2.555083 2.723797 2.165837 2.528168 2.600237 1.895226 2.669603 2.882939 2.594555 2.517081 2.310847 2.350927 2.279809 2.557635 2.838485 2.725343 2.745687 3.110592 2.517563 2.927271 2.920982 3.069067 3.079978 3.021579 2.689190 2.487778 2.831068 2.505274 2.699940 2.695569 2.669980 2.818411 2.976013 2.760149 2.701749 2.825951 2.848592 2.831360 2.978837 3.116171 3.057050 2.801748 2.869387 3.057633 3.118996 2.854345 2.994287 3.046563 2.834188 2.810086 3.006641 3.017583 3.011601 2.955898 2.747061 2.723325 2.746652 3.411907 2.888815 2.711486 2.764886 2.792765 3.276241 3.391121 3.006254 2.770608 2.747963 2.768587 4.071887 3.231659 3.291423 3.163453 3.043220 3.369610 5.058489 5.062768 5.399230 5.360951 16.517735 16.525143 16.570965 16.513389 16.515298 16.514194 16.578049 16.568788 16.569669 16.539060 16.505484 16.493710 34.817608 34.907058 34.920828 34.944460 57.405837 57.409915 57.409907 57.409922 57.411454 57.391374 57.391362 57.394246 57.399981 57.397671 57.397639 57.392244 57.394616 57.391447 57.391784 57.387029 105.849513 105.849439 105.840044 105.839899 561.841364 562.032919 562.051610 562.122034 2.748201027329D+03 PT21015S 2017-06-21T13:25:23.000+02:00 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 38 Cl Cl Cl Cl O O O O 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 0.055138 0.075951 0.076119 0.073308 -0.227130 -0.226192 -0.224030 -0.222742 0.816045 0.815021 -0.727629 -0.445816 -0.446084 -0.438628 -0.438763 -0.136299 0.175880 0.174597 0.336177 0.338155 -0.759849 -0.759957 -0.648757 -0.647627 0.258556 0.259018 0.258125 0.257519 0.219808 0.241288 0.240285 0.219910 0.240467 0.241409 0.229657 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-0.07489 -0.79119 -2.32543 2.59647 0.19494 -0.19595 -0.13775 -1.13221 -1.09706 -0.65348 0.72510 0.19856 0.01599 0.24927 0.25861 -0.00189 -0.01716 -0.02068 -0.01324 0.00285 0.00633 0.01023 0.01654 -0.00289 0.04382 0.01425 0.04286 -0.02911 -0.01182 0.01859 0.00532 -0.01526 -0.06146 -0.05989 -0.00442 -0.01488 -0.07551 0.00915 0.02920 -0.02385 0.07649 -0.07351 0.01752 0.00844 0.06074 0.05935 0.00836 0.05112 -0.00046 -0.00996 -0.00911 -0.00583 -0.00241 0.00381 0.00102 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 0.74384 1.22400 0.97512 1.00915 1.09338 0.93408 1.80354 1.79124 1.79247 0.22686 0.22831 0.22818 0.93724 0.77567 0.79151 0.93568 0.74831 0.77527 0.74385 1.22398 0.97521 1.00914 1.09800 0.92220 1.78658 1.80029 1.80015 0.22838 0.22730 0.22738 0.71985 0.89425 0.89179 0.62876 0.88736 0.88924 0.74385 1.22398 0.97521 1.00913 1.09804 0.92226 1.78640 1.80038 1.80024 0.22840 0.22729 0.22737 0.71757 0.89542 0.89295 0.62532 0.88883 0.89053 0.74385 1.22398 0.97514 1.00935 1.09834 0.91624 1.80440 1.79122 1.79141 0.22668 0.22830 0.22829 0.95058 0.77590 0.77826 0.92205 0.73805 0.74146 1.13244 0.85921 0.95308 0.90926 1.05335 1.18202 1.16732 0.24091 0.39393 0.37968 1.13244 0.85921 0.95322 0.90897 1.05374 1.18071 1.16809 0.24147 0.39253 0.38059 1.13254 0.85915 0.97657 0.85541 1.20583 1.07126 1.09816 0.37891 0.33523 0.33438 1.13254 0.85915 0.97657 0.85551 1.20600 1.07266 1.09652 0.37875 0.33690 0.33307 1.17432 0.81391 0.75313 0.32466 0.91017 0.84845 0.84625 -0.22045 -0.11158 -0.11699 1.17432 0.81391 0.75305 0.32532 0.91035 0.84841 0.84620 -0.21804 -0.11082 -0.11782 1.17447 0.81374 0.73475 0.83019 0.94976 0.78673 0.79593 0.27611 0.13056 0.15979 1.17434 0.81407 0.73697 0.69963 0.88746 0.88389 0.84142 0.08405 0.17969 0.13435 1.17434 0.81408 0.73709 0.69915 0.88702 0.88271 0.84285 0.08291 0.17851 0.13503 1.17443 0.81379 0.73282 0.78926 0.80785 0.86988 0.86971 0.00964 0.15787 0.15382 1.17443 0.81379 0.73277 0.78975 0.80682 0.87050 0.87026 0.00904 0.15808 0.15419 1.17437 0.81391 0.73322 0.66490 0.92594 0.82163 0.82146 -0.04812 0.09900 0.09812 1.17466 0.81389 0.80906 0.26525 0.78338 0.81617 0.83860 0.09052 0.12008 0.10074 1.17466 0.81389 0.80903 0.26503 0.78335 0.81652 0.83846 0.09080 0.12021 0.10085 1.17446 0.81405 0.76482 0.35931 0.93548 0.81003 0.81997 -0.11091 0.06299 0.02207 1.17446 0.81405 0.76482 0.35931 0.93557 0.80990 0.81999 -0.11115 0.06376 0.02188 1.17419 0.81431 0.72473 0.72653 0.90896 0.91314 0.90946 0.18191 0.20435 0.19642 1.17419 0.81431 0.72473 0.72656 0.90884 0.91367 0.90905 0.18174 0.20487 0.19605 1.17446 0.81417 0.75908 0.64037 0.93798 0.81468 0.84604 0.11909 0.25838 0.26153 1.17446 0.81417 0.75907 0.64033 0.93809 0.81464 0.84597 0.11910 0.25811 0.26177 0.51030 0.23869 0.50196 0.22615 0.50218 0.22654 0.51025 0.23871 0.51012 0.27399 0.50603 0.25078 0.50619 0.25119 0.51012 0.27398 0.50619 0.25120 0.50603 0.25073 0.51257 0.25644 0.50727 0.23678 0.51257 0.25645 0.50727 0.23679 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 38 Cl Cl Cl Cl O O O O 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 -0.013843 0.046278 0.046822 0.056478 -0.271189 -0.270969 -0.247442 -0.247684 0.778142 0.775116 -0.652034 -0.435875 -0.433697 -0.379052 -0.379632 -0.104432 0.187651 0.187199 0.347741 0.347428 -0.754011 -0.754018 -0.625767 -0.625728 0.251014 0.271888 0.271284 0.251038 0.215887 0.243191 0.242612 0.215904 0.242608 0.243240 0.230988 0.255946 0.230985 0.255934 0.00000 2.38261713e-03 1.01075089e+00 5.94106617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0061 2.5691 1.5101 2.9800 -176.6498 -162.4988 -162.3753 0.0353 -0.0210 7.6248 -9.4752 4.6758 4.7993 0.0353 -0.0210 7.6248 -0.3671 109.7161 -44.4885 -0.6904 125.1085 103.3985 0.1447 42.8437 0.7394 -0.0935 -11802.7142 -3468.6296 -1776.8671 1.5247 -2.4718 3.3293 227.6925 -4.1740 199.6078 -2365.7213 -2252.2029 -821.6681 264.3485 -1.6182 1.9443 0 -2757.6948952 4.927E-9 2.091E-5 -7.0445476,3.4763797,3.5681679,0.0262711,-0.0156495,5.668828 C01 [X(C16H14Cl4O4)] 0.0023826 1.0107509 0.5941066 @ -0.000011986 -0.000013933 -0.000016417 -0.000010201 -0.000007888 0.000023208 0.000014758 -0.000006467 0.000023783 -0.000001726 0.000004430 0.000022046 -0.000041655 -0.000011991 0.000000142 0.000057844 -0.000001252 -0.000069790 -0.000018377 0.000026202 0.000001601 0.000027231 0.000043908 0.000016962 -0.000012172 0.000001219 -0.000000494 0.000031043 -0.000002340 -0.000011793 -0.000013064 -0.000002681 0.000015739 0.000018136 0.000022899 0.000009765 -0.000022361 0.000034748 0.000053101 -0.000005730 -0.000008753 0.000005378 0.000011387 -0.000001482 -0.000010832 -0.000004572 -0.000001563 0.000017430 0.000048409 -0.000049463 0.000000005 -0.000088832 -0.000083529 0.000020425 -0.000007171 0.000024664 0.000003008 0.000014814 0.000019933 -0.000003674 0.000002358 0.000010333 -0.000014662 -0.000003066 0.000012857 -0.000012836 -0.000011210 -0.000001668 -0.000018660 0.000010568 -0.000003291 -0.000018199 0.000002134 -0.000015133 -0.000004120 0.000000846 -0.000015882 0.000012927 -0.000007673 -0.000015597 0.000001080 0.000019210 0.000002256 0.000006325 -0.000002966 0.000007386 -0.000009085 -0.000000955 0.000004157 -0.000002404 0.000003133 0.000002980 -0.000009393 0.000002626 0.000006053 -0.000008693 -0.000001746 0.000002567 -0.000008427 0.000001010 0.000003530 -0.000002491 0.000009777 0.000004449 -0.000005576 0.000006385 0.000003242 -0.000001019 -0.000009724 0.000002868 -0.000004611 -0.000006484 0.000002235 0.000000252 397.9807999999998 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000094128 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.9807999999998 0 1 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12367.inp" -scrdir="/scratch/" chk=000094128-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 000094128 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 35 35 35 35 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 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 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 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| 0.000222 0.000048 0.089971 0.028043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.162308e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2647.5460610162 300 680 300 105 105 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 38 38 38 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 0 397.9807999999998 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563226 0.000000 5.563241 5.555157 0.000000 6.427534 3.209171 3.209156 0.000000 3.862581 6.760821 3.314661 5.727933 0.000000 3.852234 3.323276 6.760475 5.733322 6.244800 0.000000 5.613424 8.585845 3.888910 6.982048 2.336691 8.443357 0.000000 5.592269 3.931157 8.603253 7.017671 8.445616 2.336296 10.544870 0.000000 2.789879 4.651788 2.782817 4.127896 2.421618 4.632424 4.096774 6.573255 0.000000 2.789643 2.783082 4.651615 4.127949 4.636857 2.420527 6.569917 4.104022 2.501014 0.000000 1.827262 4.083469 4.083198 4.600488 3.415124 3.409692 5.293811 5.291609 1.417038 1.417088 0.000000 3.116359 6.160607 3.065363 5.326866 1.493591 5.855896 2.745964 7.855645 1.508997 3.890088 2.570921 0.000000 3.115666 3.065780 6.160247 5.326905 5.862285 1.493810 7.858427 2.743623 3.889845 1.508812 2.570717 5.139935 0.000000 4.096936 1.806103 4.095827 2.794064 5.009757 3.148418 6.818119 4.587594 2.845701 1.419014 2.414023 4.354577 2.541074 0.000000 4.097104 4.095829 1.805989 2.793924 3.144960 5.008890 4.563747 6.833097 1.419047 2.845644 2.413981 2.541205 4.354335 2.432695 0.000000 4.629855 2.784101 2.784101 1.797719 4.417040 4.419541 5.967712 5.992208 2.475340 2.475321 2.802769 3.851226 3.851094 1.412286 1.412234 0.000000 5.117053 8.008917 3.716017 6.574245 1.409848 7.650974 1.254389 9.853097 3.645218 5.996085 4.763305 2.458448 7.254359 6.266156 4.149790 5.492017 0.000000 5.098115 3.747572 8.020173 6.600188 7.651239 1.409636 9.851408 1.254484 5.996102 3.649833 4.759375 7.249101 2.457387 4.167428 6.275631 5.509478 9.055901 0.000000 6.067862 8.741666 4.612475 7.264477 2.393810 8.227504 2.465158 10.521905 4.742341 6.879304 5.751867 3.774660 8.080290 7.095319 5.117773 6.328197 1.499470 9.596627 0.000000 6.047211 4.643424 8.753533 7.292832 8.225355 2.393942 10.518518 2.465320 6.878064 4.746261 5.746872 8.072791 3.774328 5.134896 7.104625 6.346137 9.594661 1.499488 9.919273 0.000000 5.916834 8.277694 5.009520 7.114117 2.733318 7.501043 3.786724 9.834926 4.820179 6.542008 5.588023 4.222740 7.618606 6.766987 5.173899 6.164783 2.597501 8.802862 1.514251 8.930759 0.000000 5.901063 5.025125 8.280914 7.128310 7.496266 2.733573 9.829442 3.786811 6.536671 4.820500 5.581518 7.608421 4.223392 5.181569 6.768570 6.172358 8.798682 2.597441 8.928771 1.514258 7.807810 0.000000 7.317323 10.005633 5.484451 8.297842 3.640352 9.589370 2.875657 11.881657 5.968558 8.195366 7.045301 4.890909 9.420445 8.363348 6.266728 7.504145 2.439772 10.958020 1.362115 11.262370 2.541066 10.238158 0.000000 7.292661 5.525414 10.024271 8.338088 9.587405 3.640396 11.878596 2.875871 8.196312 5.974498 7.040900 9.413524 4.890043 6.289756 8.378005 7.529527 10.956226 2.439809 11.262290 1.362108 10.239809 2.541114 12.600198 0.000000 2.557481 6.655383 4.142480 6.232848 2.105587 5.905138 3.150047 7.827772 2.169596 4.113536 2.702731 1.100354 5.129360 4.875978 3.448818 4.635036 2.965791 7.272912 4.246941 8.143137 4.687658 7.743866 5.318129 9.464830 0.000000 4.044094 6.646726 2.740252 5.392880 2.118324 6.758417 2.313349 8.659202 2.181094 4.611218 3.395947 1.103908 5.927787 4.872883 2.772810 4.145565 2.512931 8.129464 3.972247 9.013337 4.729700 8.594117 4.875867 10.341847 1.799554 0.000000 4.047844 2.734842 6.645601 5.389183 6.764631 2.118533 8.660186 2.321417 4.612476 2.180774 3.397893 5.930425 1.103773 2.769715 4.872167 4.143125 8.132779 2.517138 9.017431 3.974425 8.600898 4.729154 10.344419 4.879356 5.959150 6.602393 0.000000 2.560380 4.141449 6.655322 6.232006 5.917347 2.106781 7.840247 3.129820 4.114694 2.170016 2.704390 5.131306 1.100419 3.448208 4.876225 4.634633 7.287605 2.954757 8.162077 4.240374 7.764354 4.689818 9.485141 5.306923 4.885185 5.955730 1.798980 0.000000 6.930155 9.145078 5.915321 7.930908 3.827516 8.325472 4.617633 10.658745 5.902835 7.533875 6.639575 5.319694 8.564244 7.716444 6.183400 7.107560 3.523242 9.573931 2.164975 9.563765 1.102965 8.337389 2.667193 10.832216 5.762093 5.785233 9.553531 8.725203 0.000000 5.782338 7.405805 4.348625 6.156321 2.700315 6.905478 4.091454 9.220098 4.361174 5.933926 5.145975 4.081987 7.067110 5.982958 4.478017 5.329772 2.893172 8.183972 2.170623 8.300256 1.104783 7.190861 3.264254 9.602355 4.733557 4.605884 7.994317 7.356921 1.794570 0.000000 5.225647 8.121519 5.442415 7.381717 2.674355 6.925422 4.095772 9.252520 4.649599 6.163769 5.178289 4.071884 7.087649 6.601992 5.259918 6.216417 2.889275 8.213748 2.172036 8.332984 1.104555 7.222787 3.271302 9.637579 4.315716 4.777498 8.125171 7.120932 1.794781 1.769517 0.000000 6.912951 5.932870 9.149763 7.948237 8.319351 3.827782 10.652284 4.617801 7.528523 5.903501 6.632906 8.553165 5.320288 6.192260 7.719020 7.116812 9.568547 3.523231 9.560350 2.165006 8.335605 1.102965 10.829267 2.667306 8.702645 9.546643 5.784716 5.763800 8.745174 7.730829 7.762780 0.000000 5.204157 5.450915 8.108562 7.381471 6.907258 2.675582 9.237198 4.095806 6.146077 4.643599 5.162932 7.064244 4.073367 5.258267 6.589707 6.211158 8.198546 2.889414 8.320460 2.171969 7.210824 1.104573 9.626981 3.270921 7.088263 8.104083 4.780259 4.321960 7.753615 6.719669 6.514284 1.794764 0.000000 5.778342 4.356297 7.416846 6.170043 6.913473 2.699577 9.223858 4.091441 5.937968 4.364652 5.147690 7.069214 4.082496 4.485862 5.991298 5.339975 8.190349 2.892818 8.308700 2.170679 7.203048 1.104773 9.609616 3.264697 7.350026 8.000004 4.600051 4.738440 7.744042 6.477578 6.745522 1.794589 1.769535 0.000000 8.144969 10.701217 6.331881 8.990069 4.537027 10.209231 3.970803 12.530083 6.867341 8.982242 7.889607 5.875724 10.169501 9.123305 7.115952 8.278418 3.460651 11.543756 2.145746 11.722943 2.796614 10.599815 1.095169 13.035207 6.297232 5.928021 11.116984 10.258197 2.463361 3.562954 3.573688 11.096788 9.995043 9.975305 0.000000 7.648125 10.450722 5.589441 8.607298 4.007581 10.182792 2.546836 12.428645 6.233350 8.600453 7.391004 5.022082 9.868449 8.762241 6.528905 7.838893 2.628577 11.575169 2.139059 11.989432 3.533952 11.046016 1.095407 13.341205 5.411758 4.786466 10.751088 9.896089 3.759045 4.181109 4.187613 11.695903 10.431887 10.412964 1.878511 0.000000 8.119883 6.371152 10.720124 9.031045 10.206041 4.537154 12.526125 3.971018 8.982581 6.872873 7.884779 10.161527 5.875126 7.138252 9.137726 8.303619 11.540917 3.460690 11.721746 2.145754 10.600163 2.796717 13.034206 1.095168 10.235918 11.114050 5.930763 6.287928 11.098487 9.967086 10.003807 2.463543 3.573182 3.563657 13.389011 13.833723 0.000000 7.621660 5.637531 10.473658 8.654478 10.182220 4.007470 12.426754 2.547018 8.603494 6.240883 7.387521 9.863087 5.020579 6.556033 8.780591 7.869052 11.574570 2.628591 11.990414 2.139034 11.048708 3.533974 13.342152 1.095409 9.877078 10.749990 4.791606 5.395647 11.699736 10.407508 10.442900 3.759154 4.187215 4.181495 13.835579 14.031563 1.878518 0.000000 C16H14Cl4O4 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 0 397.9807999999998 AuxInfo=1/0/N:23,21,24,22,12,13,19,20,9,10,11,15,14,16,17,18,1,3,2,4,7,8,5,6/E:(1,3)(2,4)(5,6)(7,8)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)/CRV:1.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:38ClClClClOOO1O1C3C3C3CCC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1s9s10;s5s9;s6s10;s2s10;s3s9;s4s14s15;s5s7;s6s8;s17;s18;s19;s20;s19;s20;s12;s12;s13;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2481497 0.0958199 0.0826103 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= 17766 NPrTT= 87278 LenC2= 13796 LenP2D= 40387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.22D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2757.24930098201 -2756.70434297676 0.544958005250 -2757.26498581521 -0.560642838448 -2757.51597054085 -0.250984725638 -2757.64913723282 -0.133166691978 -2757.68656760358 -0.037430370759 -2757.69343008476 -0.006862481177 -2757.69440402119 -0.000973936426 -2757.69450305781 -0.000099036623 -2757.69451215921 -0.000009101401 -2757.69451270721 -0.000000548001 -2757.69495541899 -0.000442711778 -2757.69496046663 -0.000005047638 -2757.69495597292 0.000004493707 -2757.69496128276 -0.000005309837 -2757.69496146690 -0.000000184140 -2757.69496147064 -0.000000003738 -2757.69496147108 -0.000000000442 -2757.69496147112 -0.000000000042 -2757.69496147116 -0.000000000035 -2757.69496147 20 2.748201106745e+03 -1.180890745816e+04 3.655465328932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 939524096 MDV= 939338323 LenX= 939338323 LenY= 939247882 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.58D+02 8.87D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.06D+02 2.26D+00. 114 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.48D-01 1.21D-01. 114 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.10D-03 3.39D-03. 93 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 4.95D-07 5.95D-05. 19 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 5.22D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.07D-14 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 571 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.589 -0.295 202.572 -0.265 14.440 173.169 598.367 -0.959 362.908 -0.650 53.080 305.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4634.600S 2017-06-21T13:44:55.000+02:00 -100.73801 -100.73731 -100.73726 -100.73633 -18.81770 -18.81770 -18.76746 -18.76740 -10.03592 -10.03585 -10.01345 -10.01340 -10.01195 -10.01084 -9.97857 -9.97854 -9.97426 -9.97425 -9.94000 -9.93998 -9.91611 -9.91609 -9.90065 -9.90064 -9.21704 -9.21619 -9.21613 -9.21518 -7.04290 -7.04245 -7.04240 -7.04173 -7.02898 -7.02864 -7.02822 -7.02816 -7.02729 -7.02723 -7.02706 -7.02610 -1.01489 -1.01484 -0.93880 -0.93851 -0.87978 -0.83530 -0.82993 -0.79875 -0.77265 -0.75563 -0.74978 -0.73652 -0.70959 -0.66551 -0.65659 -0.63398 -0.63394 -0.59231 -0.58397 -0.56523 -0.55054 -0.51252 -0.50354 -0.50204 -0.48259 -0.45136 -0.44872 -0.44389 -0.43147 -0.43045 -0.42675 -0.42341 -0.41486 -0.41147 -0.40757 -0.39496 -0.39076 -0.38829 -0.38399 -0.37521 -0.37486 -0.35784 -0.35561 -0.35324 -0.34814 -0.34747 -0.34537 -0.33991 -0.33754 -0.31678 -0.31643 -0.31194 -0.31073 -0.30310 -0.30134 -0.29149 -0.27858 -0.26900 -0.26689 -0.25720 -0.24739 -0.24522 -0.24519 -0.23690 -0.23530 -0.09801 -0.09598 -0.09307 -0.09278 -0.08548 -0.04562 -0.02072 0.00374 0.01120 0.01847 0.01849 0.06204 0.08007 0.09696 0.09877 0.10391 0.10679 0.11205 0.11249 0.12465 0.13096 0.13385 0.13763 0.14067 0.14885 0.15387 0.16963 0.17012 0.17501 0.17551 0.18168 0.18700 0.19286 0.20032 0.20275 0.21459 0.21593 0.21957 0.22672 0.23238 0.23600 0.23925 0.24658 0.25446 0.25819 0.27137 0.27448 0.27731 0.28141 0.28881 0.29052 0.29630 0.29824 0.31111 0.31900 0.32628 0.33013 0.33296 0.34498 0.34868 0.35370 0.35577 0.36332 0.36734 0.37133 0.37709 0.37758 0.38754 0.40412 0.40543 0.41977 0.42560 0.44226 0.44806 0.45618 0.46632 0.46648 0.46942 0.47231 0.48423 0.49601 0.50080 0.50407 0.51036 0.54025 0.54673 0.54700 0.56749 0.56858 0.58040 0.58768 0.59123 0.61438 0.62047 0.64282 0.64616 0.66008 0.66273 0.68010 0.69161 0.70382 0.71307 0.73374 0.73654 0.74549 0.74857 0.76980 0.78270 0.78855 0.79267 0.79780 0.83029 0.83738 0.84882 0.86006 0.86656 0.87409 0.87427 0.89388 0.89684 0.92826 0.93164 0.93820 0.93913 0.97411 0.98406 0.99739 1.01484 1.01837 1.02774 1.05240 1.05462 1.07942 1.08647 1.09706 1.10147 1.11370 1.12294 1.12796 1.17023 1.18233 1.19049 1.20613 1.20774 1.22868 1.24764 1.26932 1.29565 1.32421 1.35742 1.36623 1.65288 1.65473 1.76448 1.77105 5.82742 5.82957 5.85750 5.86168 5.86171 5.87918 5.88398 5.88979 5.89624 5.92287 5.94066 5.99741 8.71240 8.86531 8.87804 8.93987 22.24251 22.31175 22.31314 22.51215 22.51422 22.53398 22.53418 22.57368 22.59182 22.61868 22.61935 22.64541 22.65224 22.67821 22.67885 22.76914 41.49909 41.49948 41.54787 41.54832 217.60343 217.77747 217.79498 217.86021 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 38 Cl Cl Cl Cl O O O O 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 -0.013774 0.046323 0.046868 0.056480 -0.271249 -0.271019 -0.247539 -0.247769 0.778315 0.775304 -0.652362 -0.435829 -0.433686 -0.379281 -0.379887 -0.104282 0.187879 0.187410 0.347814 0.347494 -0.754052 -0.754054 -0.625789 -0.625747 0.250966 0.271884 0.271295 0.250997 0.215885 0.243193 0.242610 0.215901 0.242605 0.243241 0.231002 0.255935 0.230997 0.255923 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 23 24 Cl Cl Cl Cl O O O O C C C C C C C C C C C C C C C C -0.013774 0.046323 0.046868 0.056480 -0.271249 -0.271019 -0.247539 -0.247769 0.778315 0.775304 -0.652362 0.087021 0.088606 -0.379281 -0.379887 -0.104282 0.187879 0.187410 0.347814 0.347494 -0.052365 -0.052308 -0.138852 -0.138826 0.00000 -1.87622013e-03 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