Gaussian 09 GINC-KIMIK2070 CBGUSER 000265932 EM64L-G09RevD.01 4-Mar-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 223.5941999999999 0 1 AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17978.inp" -scrdir="/scratch/" chk=000265932.chk nprocshared=4 mem=3GB #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 000265932 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 6 11 21 11 15 26 6 7 8 17 7 18 19 20 9 10 12 22 13 23 14 24 14 25 27 16 28 29 30 31 1.793 1.2216 1.4585 1.413 1.0167 1.4264 1.483 1.0232 1.5314 1.5245 1.4876 1.1004 1.521 1.1073 1.0894 1.086 1.403 1.4029 1.3972 1.0891 1.3974 1.0881 1.3988 1.0889 1.3986 1.0887 1.0879 1.5267 1.1211 1.1153 1.1059 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 11 15 6 6 7 7 8 3 3 3 5 7 5 5 6 6 19 5 5 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 4 4 4 16 16 28 1 1 1 15 15 30 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 21 21 15 26 26 8 17 8 17 17 5 7 18 18 18 19 20 19 20 20 9 10 10 12 22 22 13 23 23 3 4 4 14 24 24 14 25 25 13 27 27 16 28 29 28 29 29 15 30 31 30 31 31 118.4446 116.6238 120.5049 116.1163 118.2875 113.4849 119.7651 118.5299 120.763 117.6758 111.581 117.6044 119.7869 112.0958 119.2668 119.0575 119.5869 119.4642 118.7647 120.9949 110.0462 120.007 120.0694 119.9054 119.8874 119.9304 120.1822 119.8932 119.9179 120.1889 122.7141 122.4222 114.8553 120.22 119.8122 119.9679 120.2128 119.8371 119.9501 119.8812 120.0526 120.0662 113.2156 108.8079 107.3205 109.1868 110.9784 107.1271 109.1383 107.803 107.7534 111.7976 112.0322 108.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 21 21 21 6 6 21 21 15 15 26 26 11 11 11 26 26 26 8 8 17 17 8 8 17 17 6 6 7 7 17 17 3 3 18 18 5 5 10 10 5 5 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 4 4 4 28 28 28 29 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 11 11 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 5 7 18 5 7 18 2 4 2 4 2 3 2 3 16 28 29 16 28 29 3 18 3 18 19 20 19 20 9 10 9 10 9 10 19 20 19 20 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 27 13 27 12 27 12 27 1 30 31 1 30 31 1 30 31 160.1049 -130.5229 16.235 -43.3569 26.0153 172.7732 -10.701 168.2624 -166.3012 12.6622 -13.082 167.9513 -153.2425 27.7908 -79.8446 41.7468 157.3474 62.1972 -176.2113 -60.6107 -139.4375 1.7879 3.0465 144.272 -0.4584 140.2102 -143.1643 -2.4957 55.2582 -126.2963 125.6258 -55.9286 -89.6165 88.829 143.7915 1.9838 -0.684 -142.4916 178.5594 -1.5349 0.1113 -179.983 -178.5416 1.4804 -0.0945 179.9275 -0.0632 179.8831 -179.9686 -0.0224 0.0294 -179.9535 -179.9926 0.0244 -0.0019 179.9706 -179.9481 0.0244 0.0189 -179.9536 -179.9982 0.0293 -63.064 177.7702 56.186 175.5576 56.3918 -65.1924 57.6936 -61.4722 176.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7285 LenP2D= 23533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.27D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00118 0.00284 0.00435 0.00639 0.01080 0.01237 0.01645 0.01906 0.02047 0.02065 0.02109 0.02110 0.02115 0.02117 0.02125 0.02158 0.02296 0.02648 0.02809 0.03270 0.03873 0.04243 0.04385 0.05125 0.05516 0.05744 0.06297 0.09356 0.09582 0.10033 0.11042 0.13099 0.14660 0.15263 0.15824 0.15909 0.16000 0.16002 0.16009 0.16043 0.16061 0.16535 0.17342 0.18383 0.21953 0.21969 0.22066 0.22071 0.22943 0.23338 0.23711 0.24127 0.24350 0.25740 0.27099 0.27491 0.28591 0.29917 0.30178 0.32050 0.32184 0.32768 0.33044 0.33135 0.33635 0.34534 0.34921 0.34953 0.35006 0.35024 0.35067 0.35215 0.35989 0.37118 0.38549 0.41611 0.41683 0.42034 0.44281 0.44568 0.45301 0.45932 0.45935 0.46057 0.48906 0.88005 RFO step: Lambda=-6.64270876D-09. 1 2 0.00060686 0.00000029 0.00000016 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.60125 2.40343 2.72988 2.64021 1.93032 2.64503 2.76144 1.93063 2.90185 2.90080 2.84301 2.07371 2.90324 2.07370 2.06778 2.06843 2.68452 2.67734 2.66814 2.07319 2.67267 2.07278 2.67576 2.07155 2.67185 2.07157 2.07143 2.88915 2.09243 2.09133 2.07905 2.07743 2.10831 2.06540 2.09259 2.11092 2.11486 2.04822 2.09520 1.97695 2.14329 2.00429 2.00306 2.08053 2.07578 2.01591 2.01456 2.03375 2.07085 2.05227 2.03988 2.05981 2.00477 2.07774 2.12462 2.08035 2.09876 2.06827 2.11614 2.10371 2.08317 2.09630 2.14582 2.13760 1.99976 2.09964 2.09078 2.09276 2.09516 2.09371 2.09431 2.08875 2.09770 2.09673 1.97459 1.85606 1.93313 1.89433 1.91412 1.88855 1.91798 1.83179 1.83462 1.95996 1.96401 1.94628 1.27046 2.48764 -1.24729 -2.06771 -0.85053 1.69773 -0.04047 3.10353 -2.98245 0.16155 -0.02300 3.11620 -3.01546 0.12374 -1.95643 0.12140 2.16947 1.04154 3.11937 -1.11575 -2.41954 0.09867 0.03888 2.55710 -0.03846 2.50446 -2.62050 -0.07758 1.15617 -2.01906 2.40809 -0.76714 -1.29269 1.81526 2.47699 -0.02726 -0.06536 -2.56961 3.10673 -0.04082 -0.00209 3.13354 -3.10666 0.03038 0.00124 3.13829 0.00066 3.14038 -3.13480 0.00492 0.00103 3.14042 -3.13598 0.00340 0.00163 3.14100 -3.13809 0.00128 -0.00247 3.14135 3.14134 0.00196 -1.09673 -3.12868 0.94120 3.13086 1.09891 -1.11440 1.07097 -0.96097 3.10891 0.00002 -0.00004 0.00000 0.00000 0.00000 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0.00012 -0.00002 0.00007 0.00042 0.00033 -0.00016 -0.00026 -0.00111 -0.00107 -0.00110 -0.00055 -0.00051 -0.00054 0.00005 0.00011 0.00001 0.00007 -0.00021 -0.00017 -0.00011 -0.00006 -0.00003 -0.00002 0.00011 0.00011 0.00001 0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00007 0.00010 -0.00003 0.00009 0.00012 -0.00001 0.00010 0.00013 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00001 0.00003 0.00004 0.00013 -0.00007 0.00013 -0.00008 -0.00007 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00002 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00005 0.00010 0.00009 0.00002 -0.00007 -0.00003 -0.00008 -0.00005 0.00008 0.00001 0.00006 0.00012 0.00014 0.00008 0.00006 0.00008 0.00002 -0.00001 0.00008 0.00004 0.00013 0.00059 0.00050 -0.00003 -0.00011 -0.00137 -0.00135 -0.00141 -0.00078 -0.00076 -0.00081 0.00012 0.00017 0.00008 0.00013 -0.00020 -0.00013 -0.00012 -0.00005 -0.00018 -0.00018 -0.00006 -0.00005 -0.00014 -0.00013 -0.00006 -0.00002 -0.00003 0.00002 -0.00001 -0.00006 -0.00002 -0.00006 0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00011 -0.00005 0.00010 0.00017 0.00001 0.00011 0.00018 0.00003 3.60142 2.40337 2.72988 2.64022 1.93031 2.64507 2.76145 1.93064 2.90184 2.90080 2.84300 2.07373 2.90326 2.07370 2.06778 2.06843 2.68452 2.67734 2.66814 2.07319 2.67267 2.07278 2.67576 2.07155 2.67186 2.07157 2.07143 2.88912 2.09245 2.09135 2.07903 2.07743 2.10829 2.06544 2.09257 2.11093 2.11489 2.04826 2.09533 1.97688 2.14342 2.00420 2.00299 2.08055 2.07580 2.01593 2.01455 2.03369 2.07087 2.05227 2.03983 2.05982 2.00479 2.07773 2.12463 2.08035 2.09876 2.06829 2.11612 2.10371 2.08317 2.09630 2.14583 2.13762 1.99973 2.09964 2.09077 2.09277 2.09516 2.09372 2.09431 2.08875 2.09771 2.09673 1.97449 1.85601 1.93323 1.89442 1.91414 1.88848 1.91795 1.83171 1.83456 1.96004 1.96402 1.94634 1.27058 2.48779 -1.24720 -2.06765 -0.85044 1.69775 -0.04048 3.10361 -2.98240 0.16168 -0.02241 3.11670 -3.01549 0.12362 -1.95780 0.12005 2.16806 1.04076 3.11861 -1.11656 -2.41941 0.09885 0.03896 2.55722 -0.03865 2.50434 -2.62062 -0.07763 1.15598 -2.01924 2.40803 -0.76719 -1.29283 1.81513 2.47692 -0.02728 -0.06539 -2.56959 3.10672 -0.04088 -0.00210 3.13348 -3.10663 0.03039 0.00129 3.13830 0.00065 3.14036 -3.13476 0.00495 0.00099 3.14040 -3.13599 0.00342 0.00164 3.14099 -3.13807 0.00129 -0.00245 3.14137 3.14133 0.00197 -1.09669 -3.12857 0.94115 3.13095 1.09908 -1.11439 1.07109 -0.96079 3.10893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.003187 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253857e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 11 6 11 21 11 15 26 6 7 8 17 7 18 19 20 9 10 12 22 13 23 14 24 14 25 27 16 28 29 30 31 1.9057 1.2718 1.4446 1.3971 1.0215 1.3997 1.4613 1.0216 1.5356 1.535 1.5045 1.0974 1.5363 1.0974 1.0942 1.0946 1.4206 1.4168 1.4119 1.0971 1.4143 1.0969 1.416 1.0962 1.4139 1.0962 1.0962 1.5289 1.1073 1.1067 1.1002 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 11 15 6 6 7 7 8 3 3 3 5 7 5 5 6 6 19 5 5 9 8 8 12 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 4 4 4 16 16 28 1 1 1 15 15 30 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 21 21 15 26 26 8 17 8 17 17 5 7 18 18 18 19 20 19 20 20 9 10 10 12 22 22 13 23 23 3 4 4 14 24 24 14 25 25 13 27 27 16 28 29 28 29 29 15 30 31 30 31 31 120.7974 118.3389 119.8966 120.9468 121.1724 117.3541 120.046 113.2707 122.8015 114.8371 114.7669 119.2054 118.9332 115.5033 115.4256 116.5253 118.6511 117.5862 116.8768 118.0185 114.8651 119.0456 121.7318 119.195 120.2504 118.503 121.2457 120.5337 119.3567 120.1091 122.9462 122.4757 114.5779 120.3005 119.793 119.9064 120.0437 119.961 119.9952 119.6765 120.1895 120.1339 113.1356 106.3441 110.7604 108.5371 109.6709 108.2058 109.8924 104.9541 105.1159 112.2972 112.5294 111.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 21 21 21 6 6 21 21 15 15 26 26 11 11 11 26 26 26 8 8 17 17 8 8 17 17 6 6 7 7 17 17 3 3 18 18 5 5 10 10 5 5 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 4 4 4 28 28 28 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 6 6 6 6 6 6 11 11 11 11 11 11 11 11 15 15 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 5 7 18 5 7 18 2 4 2 4 2 3 2 3 16 28 29 16 28 29 3 18 3 18 19 20 19 20 9 10 9 10 9 10 19 20 19 20 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 27 13 27 12 27 12 27 1 30 31 1 30 31 1 30 72.792 142.5315 -71.4643 -118.4711 -48.7316 97.2726 -2.3188 177.819 -170.8815 9.2563 -1.3179 178.545 -172.7732 7.0897 -112.0949 6.9556 124.3016 59.676 178.7265 -63.9275 -138.6293 5.6536 2.2279 146.5108 -2.2035 143.4951 -150.1439 -4.4453 66.2435 -115.6837 137.9735 -43.9537 -74.0658 104.007 141.9209 -1.5621 -3.7447 -147.2278 178.0028 -2.339 -0.1196 179.5387 -177.9988 1.7408 0.0712 179.8108 0.0379 179.9307 -179.6108 0.282 0.0592 179.9326 -179.6784 0.195 0.0931 179.9658 -179.7996 0.0731 -0.1413 179.9859 179.9853 0.1125 -62.8381 -179.26 53.9268 179.3848 62.9629 -63.8502 61.3623 -55.0596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643087 0.000000 4.854580 2.313979 0.000000 3.149698 2.322760 2.392756 0.000000 7.053768 4.246428 2.557825 4.947208 0.000000 6.166922 2.787797 1.458497 3.728107 1.531441 0.000000 7.426669 4.095745 2.577772 4.797994 1.524535 1.521042 0.000000 8.017786 5.050146 3.814627 6.142459 1.487584 2.611545 2.618606 0.000000 7.765636 4.988510 4.205340 6.295045 2.503807 3.178412 3.723143 1.403049 0.000000 9.379122 6.273768 5.004762 7.378758 2.504443 3.722786 3.198534 1.402875 2.428842 0.000000 4.095339 1.221591 1.412977 1.426362 3.824683 2.467163 3.708496 4.901514 5.031942 6.141876 0.000000 8.940859 6.168722 5.589230 7.625553 3.785585 4.512045 4.915543 2.423695 1.397181 2.798694 6.343157 0.000000 10.369053 7.244747 6.211420 8.539588 3.786201 4.909796 4.532703 2.423785 2.798827 1.397377 7.252739 2.421184 0.000000 10.176489 7.202111 6.458389 8.649958 4.287711 5.232717 5.247006 2.800367 2.424062 2.424004 7.341485 1.398791 1.398628 0.000000 2.709342 2.763523 3.728492 1.483020 6.240540 4.935193 6.107512 7.307655 7.268395 8.588687 2.469042 8.516394 9.664539 9.635195 0.000000 1.792963 3.357312 4.368001 2.513028 6.686143 5.522950 6.874205 7.575946 7.275900 8.940302 3.214683 8.423009 9.892217 9.665386 1.526736 0.000000 6.836226 4.783558 2.752797 5.015420 1.100370 2.272849 2.256848 2.151249 3.038973 3.034042 4.125130 4.285484 4.282106 4.789385 6.378717 6.753803 0.000000 6.353973 2.376382 2.137358 3.990045 2.286800 1.107298 2.275018 2.830257 3.039601 3.943894 2.577002 4.237471 4.924864 5.047806 4.944736 5.443912 3.183576 0.000000 8.322622 4.566503 3.483808 5.590364 2.269603 2.257249 1.089415 2.842647 3.956534 3.069841 4.421159 4.949096 4.276198 5.082911 6.801956 7.611199 3.154017 2.583139 0.000000 7.516420 4.583948 2.825010 4.811360 2.265481 2.279098 1.086012 3.512218 4.681761 3.954112 3.980549 5.891269 5.333448 6.164644 6.200711 7.104487 2.570312 3.176091 1.782509 0.000000 4.929130 3.205877 1.016719 2.573708 2.785343 2.118958 2.745850 4.201769 4.775301 5.279887 2.118653 6.171623 6.568799 6.949023 4.041430 4.754755 2.639123 3.026688 3.769652 2.621175 0.000000 6.794041 4.285959 3.711800 5.558069 2.712529 2.979704 3.935048 2.163262 1.089149 3.415598 4.350609 2.160665 3.887976 3.411659 6.423587 6.299618 3.149847 2.761015 4.342057 4.857997 4.371397 0.000000 9.761661 6.639365 5.182092 7.563932 2.713017 3.943435 3.005796 2.162119 3.414576 1.088117 6.399755 3.886810 2.160057 3.410677 8.857212 9.360788 3.140659 4.340516 2.790791 3.526894 5.302774 4.313866 0.000000 9.003152 6.463557 6.155055 7.989169 4.658475 5.207823 5.815212 3.410043 2.156529 3.887609 6.741555 1.088916 3.408156 2.159638 8.734089 8.467009 5.115374 4.808634 5.881169 6.808972 6.804392 2.486118 4.975725 0.000000 11.406994 8.213360 7.137794 9.492924 4.659320 5.812929 5.232899 3.410051 3.887528 2.156794 8.212922 3.407861 1.088701 2.159124 10.650094 10.934572 5.110128 5.859230 4.852557 5.934993 7.436548 4.976677 2.486210 4.307404 0.000000 2.794364 3.181160 2.586032 1.023198 5.015673 4.037917 5.020996 6.272489 6.465435 7.504445 2.112982 7.819152 8.695481 8.835700 2.110851 2.798949 4.857249 4.503919 5.935603 4.916818 2.426240 5.732985 7.658147 8.200891 9.643767 0.000000 11.092685 8.144754 7.515952 9.667346 5.375549 6.292554 6.307956 3.888226 3.409322 3.409409 8.350337 2.159666 2.159664 1.087859 10.601004 10.565985 5.855186 6.040914 6.079475 7.225133 8.026140 4.309546 4.308854 2.487514 2.487174 9.866203 0.000000 3.705663 2.446816 4.008360 2.127979 6.416825 4.981943 6.136821 7.394484 7.334626 8.632545 2.617412 8.524357 9.660665 9.615122 1.121113 2.170916 6.736093 4.785220 6.675026 6.318587 4.498569 6.529526 8.913355 8.727916 10.627510 3.011127 10.552095 0.000000 2.896126 3.771618 4.490889 2.104279 7.046736 5.773490 6.808071 8.211582 8.266204 9.457905 3.355376 9.546890 10.592598 10.635088 1.115264 2.189505 7.105034 5.888130 7.521260 6.747798 4.605438 7.448258 9.643402 9.799919 11.554617 2.444270 11.622111 1.799205 0.000000 2.377042 4.108763 5.405313 3.474115 7.711654 6.499267 7.860727 8.544286 8.168623 9.909224 4.169808 9.250230 10.813791 10.520660 2.192707 1.105933 7.827583 6.314247 8.538810 8.111994 5.826416 7.170257 10.358711 9.213663 11.861961 3.818289 11.381830 2.507767 2.564672 0.000000 2.378413 2.918265 4.051708 2.782480 6.125992 5.018535 6.468840 6.850186 6.404753 8.233735 2.979763 7.478877 9.089882 8.760471 2.197893 1.108892 6.263391 4.814973 7.166562 6.853927 4.609093 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74381 1.22407 0.97350 1.01259 1.07859 0.92292 1.80204 1.80229 1.78443 0.22769 0.22756 0.22862 0.91117 0.91509 0.69268 0.95199 0.96791 0.56180 1.13241 0.85930 0.96729 0.83495 1.28820 1.07323 1.06222 0.43761 0.34334 0.27399 1.15914 0.83117 0.82166 0.72705 0.94590 1.10673 1.06215 0.12607 0.33738 0.28986 1.15924 0.83109 0.82679 0.73755 0.92878 1.14959 1.00466 0.10580 0.44761 0.19554 1.17417 0.81418 0.72819 0.53738 0.89189 0.90049 0.88649 0.09201 0.12173 0.16046 1.17425 0.81430 0.73717 0.50821 0.77393 0.92771 0.92042 -0.02108 0.11672 0.15689 1.17419 0.81436 0.73130 0.60187 0.92347 0.86754 0.90861 0.21584 0.12073 0.19596 1.17436 0.81392 0.75807 0.39474 0.91269 0.92362 0.76845 -0.18271 -0.23248 0.20087 1.17436 0.81400 0.75210 0.54682 0.94340 0.92425 0.76318 0.17885 0.08660 0.24001 1.17436 0.81401 0.75160 0.54687 0.92213 0.94355 0.76560 0.04584 0.22459 0.24395 1.17446 0.81441 0.79375 0.13615 0.85789 0.81243 0.83757 0.06161 0.12431 0.09882 1.17439 0.81411 0.75601 0.50856 0.92111 0.94516 0.75510 -0.04955 0.16198 0.24354 1.17439 0.81412 0.75618 0.50594 0.93941 0.92588 0.75639 0.13090 -0.02138 0.24502 1.17439 0.81415 0.75537 0.51742 0.93433 0.92519 0.76247 0.09583 0.02411 0.24330 1.17433 0.81430 0.73108 0.61651 0.85418 0.84442 0.92735 0.12825 0.08077 0.20709 1.17438 0.81413 0.73487 0.75090 0.96970 0.93009 0.72993 0.29270 0.13944 0.05981 0.51241 0.23413 0.50207 0.21283 0.51325 0.24187 0.51602 0.24644 0.50049 0.21459 0.51854 0.22907 0.51964 0.23511 0.51963 0.25057 0.51992 0.25187 0.49566 0.22085 0.51973 0.24843 0.49959 0.24144 0.50824 0.24615 0.50842 0.22524 0.50517 0.20117 -0.0464 -1.7047 1.1872 2.0779 -93.1774 -93.6841 -109.1505 1.4462 1.8110 -4.5986 5.4932 4.9866 -10.4798 1.4462 1.8110 -4.5986 146.2591 -22.7177 -29.4834 54.5841 -8.1474 -59.1035 42.3907 -21.0784 -10.4587 21.0737 -7575.4251 -942.3545 -516.8744 276.3379 319.5491 254.2853 -111.3717 36.3679 -103.2734 -1431.0484 -1533.4970 -263.2480 -135.1320 32.4161 96.4443 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 0 223.5941999999999 AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236399 0.000000 5.228736 2.345712 0.000000 3.223181 2.342740 2.353271 0.000000 7.176673 3.289181 2.570934 4.547561 0.000000 6.617058 2.834172 1.444590 3.702613 1.535595 0.000000 7.422619 4.206267 2.567988 4.864745 1.535040 1.536329 0.000000 8.399989 3.899402 3.835770 5.663925 1.504457 2.633418 2.668685 0.000000 8.462278 3.509753 4.257068 5.658952 2.521254 3.280050 3.839660 1.420589 0.000000 9.666305 5.314149 5.019556 6.998267 2.552012 3.703851 3.220552 1.416787 2.447214 0.000000 4.499489 1.271842 1.397140 1.399690 3.278511 2.470949 3.773346 4.300773 4.298289 5.651152 0.000000 9.759552 4.732771 5.644803 6.977654 3.823168 4.610807 5.047826 2.456116 1.411919 2.823023 5.636079 0.000000 10.822662 6.192694 6.242771 8.104253 3.847311 4.924351 4.598048 2.458373 2.828348 1.414315 6.727523 2.446704 0.000000 10.867325 5.955036 6.507971 8.098518 4.345746 5.297210 5.360818 2.841984 2.452708 2.449831 6.724429 1.415951 1.413883 0.000000 2.819907 2.839910 3.719396 1.461292 5.644947 4.955659 6.186278 6.587038 6.322531 7.976084 2.489603 7.525288 8.961719 8.767349 0.000000 1.905702 3.856990 4.634803 2.495687 6.305187 5.880833 6.901715 7.302223 7.108038 8.646592 3.524997 8.304970 9.656945 9.508390 1.528875 0.000000 6.537774 3.180898 2.686298 4.253773 1.097359 2.212179 2.230616 2.202460 2.983091 3.219713 3.141964 4.284636 4.456316 4.887355 5.248293 5.668014 0.000000 7.293287 3.058464 2.157799 4.185352 2.238120 1.097352 2.251734 2.779756 3.165188 3.784130 2.931739 4.339680 4.812379 5.045209 5.340122 6.455156 3.101584 0.000000 8.451072 5.030245 3.456290 5.803858 2.272532 2.253350 1.094225 2.891077 4.119506 3.037232 4.678620 5.131507 4.314660 5.216449 7.133599 7.935248 3.150566 2.521886 0.000000 7.052305 4.674034 2.765655 4.874115 2.260657 2.266779 1.094567 3.560132 4.748150 4.042156 4.018447 5.991172 5.452205 6.289049 6.239719 6.780281 2.504142 3.153997 1.844623 0.000000 5.047886 3.246421 1.021484 2.524241 3.306002 2.128659 2.857448 4.661776 5.217172 5.724156 2.101932 6.598613 7.009128 7.387255 3.983929 4.832196 3.401819 2.789997 3.676186 2.754702 0.000000 7.620203 2.542369 3.765434 4.809117 2.697889 3.112821 4.048814 2.170051 1.097085 3.433405 3.502981 2.191819 3.925261 3.454373 5.340781 6.176061 2.974766 3.016783 4.522926 4.884131 4.776812 0.000000 9.846459 5.897187 5.184298 7.303465 2.764982 3.882327 2.964399 2.175801 3.439774 1.096866 6.022108 3.919880 2.181704 3.444250 8.401001 9.013410 3.395714 4.106096 2.622028 3.608185 5.731414 4.334279 0.000000 10.010778 4.940339 6.222931 7.269279 4.695665 5.335211 5.968944 3.447711 2.175609 3.919236 5.997589 1.096216 3.440298 2.180459 7.627744 8.425748 5.074373 4.985963 6.103815 6.911432 7.210674 2.525702 5.016092 0.000000 11.791895 7.261812 7.165134 9.110931 4.729141 5.810939 5.282698 3.449636 3.924574 2.179585 7.741456 3.441243 1.096228 2.179563 10.011771 10.681943 5.328628 5.704847 4.851804 6.065424 7.867727 5.021463 2.512026 4.347563 0.000000 2.876597 3.255107 2.544078 1.021645 4.904994 3.987456 4.940835 6.176253 6.364591 7.431917 2.117370 7.728674 8.631433 8.764128 2.133330 2.814239 4.601117 4.565193 5.875877 4.752312 2.299202 5.606685 7.598373 8.108219 9.589478 0.000000 11.863772 6.898561 7.571658 9.100745 5.441825 6.365875 6.433727 3.938137 3.445817 3.443825 7.735572 2.183448 2.180990 1.096153 9.700117 10.441658 5.961989 6.050343 6.228969 7.364530 8.458906 4.362814 4.350940 2.513721 2.512212 9.799854 0.000000 3.804358 2.314799 3.884174 2.066897 5.451316 4.890766 6.218613 6.170217 5.691338 7.583605 2.500233 6.785784 8.438024 8.093676 1.107265 2.154039 5.098608 5.154447 7.125499 6.439298 4.393757 4.645590 8.137201 6.772350 9.515038 2.984649 8.966780 0.000000 3.001471 3.638570 4.374206 2.122871 6.509654 5.640102 6.925151 7.443612 7.143907 8.834086 3.245639 8.314298 9.806753 9.579603 1.106684 2.168250 6.215284 5.895975 7.812485 6.987729 4.495114 6.140820 9.260043 8.362179 10.860747 2.542674 10.493152 1.793457 0.000000 2.433957 4.575790 5.642209 3.453988 7.235734 6.846286 7.923446 8.125779 7.790428 9.486953 4.441330 8.896370 10.416397 10.154753 2.196414 1.100183 6.591671 7.351042 8.947615 7.846330 5.881604 6.809461 9.921784 8.899348 11.459452 3.827322 11.033524 2.539490 2.506796 0.000000 2.435745 3.703526 4.480673 2.757126 5.771987 5.601238 6.477332 6.749434 6.618320 8.041935 3.461474 7.809021 9.049649 8.949514 2.198625 1.099328 5.001015 6.291560 7.544813 6.320869 4.776952 5.764792 8.386554 7.988920 10.047147 3.106113 9.885877 2.548196 3.102719 1.818238 0.000000 1.1736396 0.1590715 0.1483071 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= 185 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7342 LenP2D= 23747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1109.80133144224 -1109.77126939194 0.030062050300 -1109.99711211426 -0.225842722328 -1109.97047767371 0.026634440555 -1110.08429581689 -0.113818143177 -1110.09824956499 -0.013953748105 -1110.09856194240 -0.000312377404 -1110.09863471194 -0.000072769539 -1110.09863900611 -0.000004294177 -1110.09887381262 -0.000234806508 -1110.09887375729 0.000000055331 -1110.09887399802 -0.000000240736 -1110.09887415459 -0.000000156561 -1110.09887416187 -0.000000007280 -1110.09887416214 -0.000000000278 -1110.09887416227 -0.000000000127 -1110.09887416225 0.000000000021 -1110.09887416 17 1.106113685127e+03 -4.815222038634e+03 1.495088269713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82540517e-02 -6.70692025e-01 4.67077179e-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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009330155 -0.000257579 0.037776645 0.010193046 0.036225781 -0.052617590 -0.004416816 0.004752511 -0.015668448 0.004425203 0.010780371 -0.005136803 0.000936487 0.004012300 0.002182330 -0.007295507 0.005913709 0.009402250 0.004732092 -0.011741893 -0.007683455 -0.004889390 -0.004641514 -0.000764806 -0.003483560 0.003192860 0.000665457 0.001626718 -0.003167711 0.000161783 -0.010551664 -0.039965979 0.055069726 -0.000874958 0.010932537 0.000113511 0.009715298 -0.005151669 -0.000539630 0.008484321 0.005739908 -0.000628233 -0.001488789 -0.012827448 -0.012412145 0.008167292 0.011650278 -0.032210262 -0.006324961 -0.002147941 -0.002323627 -0.001237854 -0.006691284 0.007807171 0.004066546 0.004010449 -0.003475788 -0.007358798 -0.003431337 0.005162069 -0.003318939 -0.002003216 0.003371768 -0.004600538 0.001199413 0.000030223 -0.000587214 -0.005575514 -0.000192535 0.000002589 0.004946349 -0.000147197 0.004811821 -0.001962364 -0.000414876 0.001322571 -0.003408472 0.001657707 0.004574649 0.003024677 -0.000575689 0.001299556 -0.001143703 0.011115429 0.003811353 0.005506313 0.000035703 0.000811254 -0.002917522 0.000799932 -0.003221649 -0.004852309 -0.000560623 0.055069726 0.012263014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.11717895703 -1110.11718584601 -0.000006888979 -1110.11718580041 0.000000045604 -1110.11718590340 -0.000000102991 -1110.11718591143 -0.000000008031 -1110.11718591407 -0.000000002645 -1110.11718591433 -0.000000000261 -1110.11718591434 -0.000000000005 -1110.11718591 8 1.105557973055e+03 -4.816084289524e+03 1.496002750968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694013 -18.726746 -14.026565 -14.025951 -10.025765 -9.965129 -9.950045 -9.944539 -9.911186 -9.909312 -9.906143 -9.898100 -9.897133 -9.896223 -9.895510 -9.888195 -9.172694 -6.998124 -6.985198 -6.984673 -0.956172 -0.857832 -0.845330 -0.784509 -0.769734 -0.756018 -0.680950 -0.668164 -0.662910 -0.596736 -0.564552 -0.554607 -0.539014 -0.530464 -0.519079 -0.504599 -0.474100 -0.460280 -0.445051 -0.420513 -0.412017 -0.401855 -0.393697 -0.386838 -0.379236 -0.363811 -0.361322 -0.353517 -0.349556 -0.338564 -0.331137 -0.315990 -0.297212 -0.292146 -0.271839 -0.268634 -0.264665 -0.260228 -0.220579 -0.216071 -0.213034 -0.209534 -0.206546 -0.037836 -0.030153 -0.027892 0.004615 0.036961 0.073528 0.089144 0.092212 0.094363 0.097934 0.102736 0.111835 0.113790 0.123162 0.128388 0.138124 0.144434 0.146689 0.152712 0.165845 0.169350 0.179198 0.187242 0.198665 0.206537 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217.504999 137.017168 29.118021 22.045861 22.046320 15.960291 15.958016 15.958475 15.959031 15.956327 15.956750 15.955293 15.955990 15.956300 15.954820 15.955946 15.954315 21.398267 20.480157 20.496863 20.497690 2.315879 2.187573 1.840325 1.665655 2.325984 1.615678 2.001029 1.681592 1.606687 1.752810 1.472732 1.576600 1.588053 1.480830 1.450666 1.358935 1.150754 1.061038 1.207996 1.278959 1.428797 1.357378 1.345282 1.310185 1.278774 1.312303 1.513369 1.683987 1.723128 1.179895 1.753807 1.021701 1.355818 1.357377 1.397090 1.558186 2.186330 2.306444 2.053056 1.187132 2.112219 1.578765 1.576289 2.409222 1.396494 1.373873 2.244826 1.311546 1.589544 1.325985 1.249982 1.326296 1.153334 1.249013 1.406835 1.348573 1.444830 1.407077 1.239156 1.282173 1.365762 1.229265 1.277308 1.407873 1.266189 1.362592 1.261818 1.208470 1.500855 1.271890 1.411958 1.278182 1.378237 1.273334 1.439941 1.472075 1.014870 1.376671 1.524808 1.383623 1.391873 1.341353 1.824457 1.923395 1.557584 1.633397 1.670600 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Cl O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.028745 -0.272550 -0.407105 -0.386650 -0.306980 -0.108526 -0.553874 0.468460 -0.423552 -0.432480 0.288600 -0.230400 -0.226846 -0.246569 -0.378290 -0.595951 0.253461 0.285100 0.244883 0.237541 0.284917 0.252389 0.245257 0.229800 0.228206 0.283485 0.231840 0.258965 0.245613 0.266337 0.293664 0.00000 -9.96513 -9.95004 -9.94454 -9.91119 -9.90931 -9.90614 -9.89810 -9.89713 -9.89622 -9.89551 -9.88820 -9.17269 -6.99812 -6.98520 -6.98467 -0.95617 -0.85783 -0.84533 -0.78451 -0.76973 -0.75602 -0.68095 -0.66816 -0.66291 -0.59674 -0.56455 -0.55461 -0.53901 -0.53046 -0.51908 -0.50460 -0.47410 -0.46028 -0.44505 -0.42051 -0.41202 -0.40185 -0.39370 -0.38684 -0.37924 -0.36381 -0.36132 -0.35352 -0.34956 -0.33856 -0.33114 -0.31599 -0.29721 -0.29215 -0.27184 -0.26863 -0.26467 -0.26023 -0.22058 -0.21607 -0.21303 -0.20953 -0.20655 -0.03784 -0.03015 -0.02789 0.00461 0.03696 0.07353 0.08914 0.09221 0.09436 0.09793 0.10274 0.11183 0.11379 0.12316 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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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74383 1.22405 0.97383 1.01272 1.07866 0.93183 1.79435 1.79142 1.80170 0.22852 0.22868 0.22802 0.81037 0.77380 0.90298 0.82582 0.75706 0.97962 1.13249 0.85925 0.96835 0.85735 1.22577 1.07948 1.08421 0.40323 0.28383 0.41524 1.15909 0.83123 0.81789 0.70925 0.95334 0.95720 1.21956 0.15088 0.12364 0.50644 1.15909 0.83128 0.81643 0.70541 0.94530 0.96952 1.21177 0.10254 0.16875 0.49662 1.17423 0.81416 0.73559 0.53869 0.90694 0.85545 0.89267 0.09493 0.05572 0.15898 1.17423 0.81436 0.73601 0.48767 0.77498 0.93856 0.91185 0.01008 0.11889 0.15879 1.17422 0.81434 0.72845 0.64293 0.92765 0.85560 0.89777 0.23698 0.11507 0.19124 1.17440 0.81397 0.75661 0.42181 0.90059 0.88928 0.79624 -0.17519 -0.12883 0.11982 1.17439 0.81400 0.75238 0.57813 0.95153 0.88151 0.77805 0.17642 0.09493 0.20719 1.17440 0.81402 0.75052 0.56551 0.91328 0.90503 0.79231 0.05765 0.22279 0.24802 1.17450 0.81444 0.79335 0.12001 0.85407 0.86088 0.77542 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0.278707 0.234624 0.237932 0.286695 0.298643 0.235637 0.224283 0.221727 0.294470 0.224740 0.267770 0.241740 0.266401 0.279552 0.00000 -3.88405427e-01 -7.57684508e-01 -5.68310888e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9872 -1.9258 -0.1445 2.1690 -101.2728 -90.5692 -105.0087 -2.9773 4.7449 -0.2272 -2.3226 8.3810 -6.0585 -2.9773 4.7449 -0.2272 250.9820 6.6775 -13.3967 29.5756 36.5904 -38.3271 45.0624 3.2816 -6.7396 -14.6693 -8395.5252 -932.1916 -404.8394 -134.3045 407.6748 3.0468 32.7218 142.5163 55.8127 -1317.5807 -1479.2661 -230.8500 -9.2509 23.2706 -17.9757 0 -1110.1171859 7.668E-9 8.771E-6 -1.7267624,6.2310959,-4.5043335,-2.2135535,3.5277216,-0.1689018 C01 [X(C12H15Cl1N2O1)] -0.3884054 -0.7576845 -0.0568311 @ -0.000011075 -0.000008198 0.000002767 -0.000015457 -0.000029037 0.000012811 -0.000004494 -0.000004499 0.000000709 -0.000016266 -0.000007658 0.000011463 0.000022598 -0.000005496 -0.000024224 -0.000006036 0.000000365 0.000002473 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AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265932 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14677.inp" -scrdir="/scratch/" chk=000265932-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265932 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000147 0.000053 0.099039 0.030541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.4063732908 198 456 198 63 63 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 31 31 31 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 0 223.5941999999999 AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236399 0.000000 5.228736 2.345712 0.000000 3.223181 2.342740 2.353271 0.000000 7.176674 3.289181 2.570934 4.547562 0.000000 6.617059 2.834173 1.444591 3.702614 1.535595 0.000000 7.422619 4.206267 2.567988 4.864745 1.535039 1.536329 0.000000 8.399989 3.899402 3.835771 5.663926 1.504457 2.633419 2.668685 0.000000 8.462278 3.509753 4.257068 5.658952 2.521255 3.280050 3.839660 1.420589 0.000000 9.666306 5.314149 5.019556 6.998267 2.552012 3.703851 3.220552 1.416787 2.447214 0.000000 4.499489 1.271843 1.397139 1.399691 3.278511 2.470949 3.773345 4.300773 4.298289 5.651152 0.000000 9.759552 4.732771 5.644803 6.977654 3.823168 4.610807 5.047826 2.456116 1.411919 2.823023 5.636079 0.000000 10.822663 6.192694 6.242771 8.104254 3.847311 4.924351 4.598049 2.458373 2.828348 1.414316 6.727523 2.446704 0.000000 10.867325 5.955036 6.507971 8.098518 4.345746 5.297210 5.360818 2.841984 2.452708 2.449830 6.724428 1.415951 1.413883 0.000000 2.819906 2.839910 3.719396 1.461292 5.644947 4.955659 6.186277 6.587038 6.322531 7.976084 2.489604 7.525288 8.961719 8.767349 0.000000 1.905702 3.856990 4.634803 2.495687 6.305187 5.880833 6.901714 7.302223 7.108038 8.646592 3.524997 8.304970 9.656945 9.508390 1.528875 0.000000 6.537774 3.180899 2.686299 4.253774 1.097360 2.212180 2.230617 2.202459 2.983091 3.219713 3.141964 4.284636 4.456316 4.887355 5.248293 5.668014 0.000000 7.293287 3.058464 2.157799 4.185353 2.238120 1.097352 2.251734 2.779757 3.165189 3.784131 2.931738 4.339681 4.812380 5.045209 5.340122 6.455155 3.101585 0.000000 8.451072 5.030245 3.456290 5.803858 2.272532 2.253350 1.094225 2.891077 4.119506 3.037232 4.678620 5.131507 4.314660 5.216449 7.133599 7.935249 3.150567 2.521886 0.000000 7.052305 4.674034 2.765656 4.874115 2.260657 2.266778 1.094566 3.560132 4.748149 4.042156 4.018447 5.991172 5.452205 6.289049 6.239719 6.780281 2.504143 3.153997 1.844623 0.000000 5.047886 3.246421 1.021484 2.524241 3.306002 2.128659 2.857448 4.661777 5.217173 5.724156 2.101932 6.598614 7.009128 7.387255 3.983928 4.832196 3.401820 2.789997 3.676186 2.754703 0.000000 7.620202 2.542369 3.765434 4.809117 2.697888 3.112821 4.048813 2.170051 1.097085 3.433405 3.502981 2.191819 3.925261 3.454373 5.340781 6.176061 2.974765 3.016783 4.522926 4.884130 4.776811 0.000000 9.846459 5.897188 5.184298 7.303466 2.764982 3.882327 2.964399 2.175801 3.439775 1.096867 6.022108 3.919880 2.181704 3.444250 8.401002 9.013410 3.395714 4.106096 2.622028 3.608185 5.731415 4.334279 0.000000 10.010778 4.940338 6.222931 7.269278 4.695665 5.335211 5.968944 3.447711 2.175609 3.919237 5.997589 1.096216 3.440298 2.180459 7.627743 8.425748 5.074373 4.985963 6.103815 6.911432 7.210674 2.525701 5.016093 0.000000 11.791895 7.261811 7.165134 9.110931 4.729141 5.810939 5.282698 3.449635 3.924574 2.179584 7.741455 3.441243 1.096228 2.179563 10.011771 10.681943 5.328628 5.704847 4.851804 6.065423 7.867727 5.021462 2.512025 4.347564 0.000000 2.876598 3.255107 2.544077 1.021645 4.904994 3.987456 4.940834 6.176253 6.364590 7.431917 2.117370 7.728673 8.631433 8.764127 2.133329 2.814239 4.601117 4.565192 5.875877 4.752312 2.299201 5.606684 7.598373 8.108218 9.589477 0.000000 11.863772 6.898561 7.571658 9.100745 5.441824 6.365875 6.433727 3.938136 3.445817 3.443824 7.735571 2.183448 2.180989 1.096153 9.700117 10.441657 5.961988 6.050343 6.228969 7.364529 8.458906 4.362814 4.350940 2.513722 2.512212 9.799854 0.000000 3.804357 2.314800 3.884174 2.066897 5.451316 4.890767 6.218614 6.170218 5.691339 7.583606 2.500234 6.785784 8.438025 8.093676 1.107265 2.154038 5.098608 5.154448 7.125500 6.439298 4.393756 4.645591 8.137202 6.772350 9.515038 2.984649 8.966780 0.000000 3.001471 3.638571 4.374206 2.122871 6.509654 5.640103 6.925151 7.443612 7.143908 8.834086 3.245639 8.314298 9.806753 9.579603 1.106684 2.168250 6.215284 5.895975 7.812486 6.987729 4.495114 6.140820 9.260044 8.362179 10.860747 2.542674 10.493152 1.793457 0.000000 2.433957 4.575790 5.642209 3.453988 7.235734 6.846286 7.923446 8.125779 7.790428 9.486953 4.441331 8.896370 10.416397 10.154752 2.196414 1.100183 6.591671 7.351042 8.947615 7.846330 5.881604 6.809461 9.921785 8.899347 11.459451 3.827322 11.033523 2.539490 2.506796 0.000000 2.435746 3.703526 4.480673 2.757125 5.771987 5.601239 6.477332 6.749434 6.618319 8.041935 3.461475 7.809021 9.049649 8.949513 2.198625 1.099327 5.001015 6.291559 7.544813 6.320868 4.776951 5.764792 8.386554 7.988919 10.047147 3.106113 9.885877 2.548196 3.102718 1.818238 0.000000 C12H15ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:14,12,13,9,10,16,15,7,8,5,6,11,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,12.3,16.1/rA:31ClO1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5s6;s5;s8;s8;s2s3s4;s9;s10;s12s13;s4;s1s15;s5;s6;s7;s7;s3;s9;s10;s12;s13;s4;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1736395 0.1590715 0.1483071 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= 8515 NPrTT= 42575 LenC2= 7342 LenP2D= 23747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1109.82663716207 -1109.72558186276 0.101055299308 -1109.99955918083 -0.273977318062 -1110.02725719617 -0.027698015340 -1110.11240424269 -0.085147046526 -1110.11672489697 -0.004320654278 -1110.11703577449 -0.000310877520 -1110.11711742297 -0.000081648475 -1110.11711967116 -0.000002248189 -1110.11717115887 -0.000051487710 -1110.11717136780 -0.000000208936 -1110.11717137644 -0.000000008640 -1110.11717152821 -0.000000151769 -1110.11717153560 -0.000000007392 -1110.11717153589 -0.000000000287 -1110.11717153593 -0.000000000035 -1110.11717153592 0.000000000006 -1110.11717154 17 1.105558156377e+03 -4.816084729699e+03 1.496003028496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 2.77D+02 6.78D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 7.13D+01 2.26D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 3.24D-01 6.70D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.29D-04 9.75D-04. 63 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 1.98D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.17D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 6.26D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.854 -11.251 155.421 -5.644 -9.682 89.754 318.837 -30.288 304.333 -13.869 -28.504 143.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.700S Sun Mar 4 15:42:35 2018 -100.69401 -18.72675 -14.02656 -14.02594 -10.02576 -9.96513 -9.95004 -9.94454 -9.91119 -9.90931 -9.90613 -9.89809 -9.89712 -9.89622 -9.89550 -9.88819 -9.17269 -6.99812 -6.98519 -6.98467 -0.95617 -0.85783 -0.84533 -0.78451 -0.76973 -0.75602 -0.68095 -0.66816 -0.66291 -0.59673 -0.56455 -0.55461 -0.53901 -0.53046 -0.51908 -0.50460 -0.47410 -0.46028 -0.44505 -0.42051 -0.41201 -0.40185 -0.39370 -0.38684 -0.37923 -0.36381 -0.36132 -0.35352 -0.34955 -0.33856 -0.33113 -0.31598 -0.29721 -0.29214 -0.27184 -0.26863 -0.26467 -0.26022 -0.22058 -0.21608 -0.21303 -0.20954 -0.20655 -0.03783 -0.03016 -0.02789 0.00462 0.03696 0.07353 0.08915 0.09221 0.09437 0.09792 0.10274 0.11184 0.11380 0.12316 0.12839 0.13813 0.14444 0.14669 0.15272 0.16584 0.16936 0.17918 0.18725 0.19868 0.20654 0.22205 0.22798 0.23638 0.24011 0.24792 0.25036 0.26527 0.26902 0.27523 0.28157 0.28483 0.29080 0.29802 0.30775 0.31634 0.32402 0.33092 0.34778 0.35083 0.35803 0.36467 0.37500 0.37678 0.38318 0.39211 0.39273 0.41103 0.41390 0.41897 0.42457 0.42622 0.43080 0.44887 0.45296 0.46271 0.47425 0.49205 0.50730 0.51186 0.52499 0.54335 0.56095 0.58870 0.59529 0.60564 0.62235 0.63703 0.65721 0.66894 0.67287 0.69717 0.70767 0.71863 0.73669 0.75250 0.77169 0.80206 0.81259 0.82313 0.84431 0.85401 0.88277 0.91231 0.91770 0.94114 0.94452 0.95505 0.96318 0.99410 1.00339 1.02185 1.04609 1.05459 1.07562 1.07939 1.10690 1.11903 1.14143 1.15386 1.19433 1.20598 1.22336 1.27880 1.29990 1.36995 1.39263 1.40856 1.49369 1.52394 1.69194 5.89556 5.90659 5.91887 8.63440 22.31176 22.38835 22.47326 22.50813 22.56198 22.56848 22.59146 22.60502 22.63545 22.68257 22.69661 22.79061 31.46796 31.51241 41.55616 217.50500 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.087279 -0.309116 -0.428540 -0.406629 -0.227204 -0.125384 -0.584408 0.431431 -0.408613 -0.443720 0.312341 -0.232021 -0.225680 -0.240930 -0.329967 -0.550894 0.263546 0.278678 0.234644 0.237963 0.286689 0.298657 0.235664 0.224292 0.221744 0.294452 0.224754 0.267825 0.241749 0.266404 0.279554 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 Cl O N N C C C C C C C C C C C C -0.087279 -0.309116 -0.141851 -0.112177 0.036342 0.153294 -0.111802 0.431431 -0.109956 -0.208056 0.312341 -0.007729 -0.003936 -0.016176 0.179607 -0.004936 0.00000 -3.86064214e-01 7.35164354e-01 1.96056499e-01 2.06854202e+02 -1.12508361e+01 1.55420962e+02 -5.64433056e+00 -9.68198175e+00 8.97540729e+01 -6.6386 -3.1484 -0.0016 -0.0007 -0.0004 6.8915 9.7039 32.0401 41.4172 1 2 3 4 5 6 7 8 9 10 11 12 13 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