Gaussian 09 GINC-KIMIK2160 CBGUSER 000115968 EM64L-G09RevD.01 29-Aug-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 172.97629999999998 0 1 AuxInfo=1/0/N:9,10,6,7,5,8,1,2,4,3/E:(1,2)(3,4)(7,8)/rA:23ClClONCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27976.inp" -scrdir="/scratch/" chk=000115968.chk nprocshared=12 mem=21GB #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 000115968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 9 10 8 23 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 1.7798 1.7798 1.4217 0.9724 1.4624 1.4624 1.4625 1.5203 1.0941 1.0983 1.5208 1.0939 1.098 1.5209 1.0936 1.098 1.0916 1.0952 1.0946 1.0906 1.0946 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 8 8 11 4 4 4 9 9 13 4 4 4 10 10 15 3 3 3 5 5 17 1 1 1 6 6 19 2 2 2 7 7 21 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 6 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 107.144 110.4591 110.4502 110.4563 110.6717 112.406 112.0121 104.9539 109.9095 106.5805 110.0008 111.3108 111.3769 105.6366 110.2834 108.0644 110.0015 111.6476 111.4377 104.9979 110.518 108.0392 108.7416 105.1089 108.6162 113.3964 111.4054 109.2883 110.2882 107.7658 103.4814 111.9432 113.7042 109.1825 110.2849 107.7284 103.8451 111.836 113.6756 109.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 17 18 8 11 12 8 11 12 9 13 14 9 13 14 10 15 16 10 15 16 3 17 18 3 17 18 3 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 178.7747 -59.4936 57.3776 -58.2308 -175.2237 64.802 179.2739 62.2811 -57.6933 -178.9222 64.3419 -56.3308 -56.4305 -173.1664 66.1609 -58.9208 -175.0731 64.0116 178.5823 62.43 -58.4853 179.2606 62.728 -61.0644 -59.2427 -175.7752 60.4323 55.0171 -61.5154 174.6921 -179.3251 -59.3482 64.9684 -59.0937 60.8832 -174.8002 57.4406 177.4175 -58.2659 -179.3235 -59.4666 64.5328 -59.0625 60.7944 -175.2063 57.2053 177.0622 -58.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4465 NPrTT= 21157 LenC2= 4076 LenP2D= 13529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.17D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00165 0.00401 0.00429 0.00510 0.00704 0.01009 0.01208 0.04336 0.04645 0.04922 0.05122 0.05505 0.05632 0.05733 0.05734 0.05752 0.05824 0.05916 0.06105 0.09224 0.09335 0.09696 0.11285 0.12443 0.12854 0.13170 0.13694 0.15738 0.15889 0.15972 0.16180 0.16244 0.18392 0.21128 0.22045 0.22218 0.22601 0.23055 0.23329 0.24716 0.26315 0.27446 0.30400 0.30666 0.31418 0.33864 0.33916 0.34198 0.34280 0.34362 0.34370 0.34439 0.34637 0.34726 0.34800 0.35009 0.35308 0.36966 0.38194 0.41705 0.42497 0.53048 RFO step: Lambda=-7.45589698D-09. 1 2 0.00102806 0.00000062 0.00000243 0.00000241 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.59121 3.58954 2.77728 1.86955 2.77975 2.77329 2.77399 2.91153 2.08968 2.09890 2.91035 2.09072 2.09635 2.91004 2.08963 2.09750 2.10118 2.09967 2.07930 2.08001 2.07937 2.08008 1.91953 2.07180 2.07302 2.08020 1.97612 1.90441 1.94255 1.88290 1.88720 1.86660 1.93451 1.91019 1.94558 1.90153 1.90256 1.86784 1.93088 1.91215 1.94661 1.90186 1.90217 1.86868 1.84574 1.93858 1.94795 1.92276 1.91403 1.89461 1.91731 1.84847 1.83772 1.95755 1.96296 1.93238 1.91647 1.85011 1.83865 1.95790 1.96121 1.93227 -3.08779 -1.00196 1.11499 -1.42184 2.76424 0.70838 2.08214 -0.01496 -2.07083 1.94800 -0.14972 -2.21257 -1.55749 2.62797 0.56512 -1.48329 2.70279 0.63702 2.02246 -0.07464 -2.14042 -3.11878 1.06818 -1.01610 -1.00946 -3.10568 1.09322 1.00355 -1.09267 3.10624 -3.12444 -1.07368 1.11804 -1.02156 1.02920 -3.06227 1.01107 3.06183 -1.02964 3.13189 -1.09883 1.09163 -1.04805 1.00442 -3.08830 0.98556 3.03803 -1.05469 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00004 -0.00007 0.00000 -0.00009 -0.00010 -0.00009 0.00007 0.00001 -0.00001 0.00008 0.00002 -0.00001 0.00006 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00009 0.00013 0.00015 0.00016 0.00010 -0.00002 -0.00003 -0.00007 -0.00001 0.00002 0.00012 0.00001 -0.00008 -0.00002 -0.00003 0.00000 0.00011 0.00003 -0.00007 0.00000 -0.00008 0.00001 0.00005 0.00001 0.00000 0.00004 -0.00006 -0.00003 0.00005 0.00001 0.00001 -0.00007 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00039 0.00047 0.00044 0.00019 0.00022 0.00023 -0.00103 -0.00100 -0.00099 -0.00160 -0.00165 -0.00160 -0.00037 -0.00043 -0.00038 -0.00019 -0.00028 -0.00027 -0.00141 -0.00150 -0.00148 0.00048 0.00042 0.00047 0.00048 0.00042 0.00047 0.00046 0.00040 0.00045 0.00048 0.00048 0.00043 0.00055 0.00056 0.00050 0.00052 0.00053 0.00047 0.00025 0.00026 0.00026 0.00035 0.00036 0.00036 0.00032 0.00032 0.00033 -0.00008 0.00000 -0.00007 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00008 0.00003 -0.00002 -0.00010 0.00001 0.00000 0.00005 0.00003 -0.00005 0.00002 -0.00003 -0.00001 -0.00006 0.00004 0.00008 -0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00031 0.00025 0.00032 0.00051 0.00058 0.00052 0.00051 0.00058 0.00052 -0.00015 -0.00010 -0.00010 -0.00016 -0.00010 -0.00010 -0.00024 -0.00032 -0.00029 -0.00023 -0.00030 -0.00027 0.00004 0.00005 0.00009 -0.00001 0.00001 0.00004 0.00002 0.00004 0.00007 0.00020 0.00023 0.00021 0.00022 0.00025 0.00023 0.00016 0.00019 0.00018 0.00003 0.00001 0.00004 0.00011 0.00009 0.00012 0.00008 0.00007 0.00009 -0.00011 0.00004 -0.00013 -0.00001 -0.00008 -0.00008 -0.00008 0.00005 0.00000 0.00001 0.00008 0.00002 -0.00001 0.00008 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00005 0.00008 0.00014 0.00018 0.00006 -0.00001 -0.00001 -0.00011 0.00002 0.00005 0.00020 0.00003 -0.00010 -0.00012 -0.00002 0.00000 0.00016 0.00006 -0.00012 0.00002 -0.00012 0.00000 -0.00001 0.00005 0.00007 -0.00001 -0.00008 -0.00003 0.00004 0.00004 -0.00001 -0.00008 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00006 -0.00003 0.00000 0.00070 0.00071 0.00076 0.00070 0.00080 0.00075 -0.00053 -0.00042 -0.00047 -0.00175 -0.00175 -0.00170 -0.00053 -0.00053 -0.00048 -0.00043 -0.00059 -0.00055 -0.00164 -0.00180 -0.00176 0.00052 0.00048 0.00057 0.00047 0.00042 0.00051 0.00048 0.00043 0.00052 0.00068 0.00071 0.00065 0.00077 0.00080 0.00074 0.00068 0.00072 0.00065 0.00028 0.00027 0.00030 0.00046 0.00045 0.00048 0.00040 0.00039 0.00042 3.59109 3.58958 2.77714 1.86954 2.77967 2.77321 2.77391 2.91158 2.08968 2.09891 2.91044 2.09074 2.09635 2.91012 2.08965 2.09748 2.10119 2.09970 2.07931 2.08000 2.07936 2.08009 1.91958 2.07188 2.07315 2.08038 1.97618 1.90440 1.94254 1.88280 1.88721 1.86665 1.93471 1.91023 1.94548 1.90141 1.90254 1.86783 1.93104 1.91221 1.94649 1.90188 1.90205 1.86868 1.84573 1.93863 1.94803 1.92275 1.91395 1.89458 1.91736 1.84852 1.83771 1.95747 1.96297 1.93237 1.91646 1.85008 1.83865 1.95796 1.96118 1.93228 -3.08709 -1.00125 1.11575 -1.42115 2.76504 0.70913 2.08161 -0.01539 -2.07130 1.94625 -0.15147 -2.21427 -1.55802 2.62744 0.56464 -1.48372 2.70220 0.63647 2.02082 -0.07644 -2.14218 -3.11826 1.06866 -1.01553 -1.00899 -3.10526 1.09374 1.00403 -1.09223 3.10676 -3.12376 -1.07297 1.11868 -1.02079 1.03000 -3.06153 1.01175 3.06255 -1.02899 3.13217 -1.09856 1.09193 -1.04758 1.00487 -3.08782 0.98596 3.03842 -1.05427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003540 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.585099e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 9 10 8 23 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 1.9004 1.8995 1.4697 0.9893 1.471 1.4676 1.4679 1.5407 1.1058 1.1107 1.5401 1.1064 1.1093 1.5399 1.1058 1.1099 1.1119 1.1111 1.1003 1.1007 1.1004 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 4 8 8 11 4 4 4 9 9 13 4 4 4 10 10 15 3 3 3 5 5 17 1 1 1 6 6 19 2 2 2 7 7 21 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 6 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 109.9811 118.7054 118.775 119.1866 113.2234 109.1149 111.3 107.8824 108.1284 106.9486 110.8391 109.4461 111.4732 108.9497 109.0086 107.0191 110.6312 109.5582 111.5324 108.9685 108.9862 107.0675 105.7529 111.0727 111.6096 110.1661 109.6659 108.5533 109.854 105.9097 105.2935 112.1591 112.4691 110.7172 109.8054 106.0033 105.3471 112.1796 112.369 110.7112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 17 18 8 11 12 8 11 12 9 13 14 9 13 14 10 15 16 10 15 16 3 17 18 3 17 18 3 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 -176.9171 -57.4081 63.8841 -81.4655 158.3793 40.587 119.2979 -0.8573 -118.6495 111.6122 -8.5785 -126.7708 -89.2378 150.5715 32.3792 -84.9861 154.8587 36.4985 115.8785 -4.2768 -122.6369 -178.6932 61.2024 -58.218 -57.838 -177.9425 62.6371 57.4992 -62.6052 177.9744 -179.0171 -61.5173 64.0588 -58.531 58.9687 -175.4552 57.9301 175.4299 -58.994 179.4439 -62.9586 62.546 -60.0486 57.549 -176.9465 56.4685 174.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.97629999999998 AuxInfo=1/0/N:9,10,6,7,5,8,1,2,4,3/E:(1,2)(3,4)(7,8)/rA:23ClClONCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901482 0.000000 6.600995 6.673883 0.000000 4.027813 4.027863 3.685855 0.000000 5.113656 4.496575 2.391975 1.462426 0.000000 2.712535 5.113352 4.146896 1.462419 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2.592013 2.109956 1.105809 3.419130 2.551259 2.154745 4.450746 3.154451 0.000000 5.225153 5.872438 2.594814 2.141115 1.110689 2.712470 3.265726 2.161558 3.938776 4.281845 1.781158 0.000000 2.968670 6.140979 4.247799 2.111603 2.560265 1.106361 3.401625 3.199841 2.168539 4.489547 3.577335 2.331913 0.000000 2.964886 5.201971 5.511812 2.139232 3.313950 1.109343 2.679368 4.318024 2.171513 3.916032 4.036570 3.366969 1.781329 0.000000 4.685989 2.981268 5.731391 2.112906 3.415204 2.566405 1.105785 4.538838 3.270689 2.168209 3.572096 3.976110 3.555424 2.287500 0.000000 5.944710 2.949301 4.846465 2.140752 2.694829 3.293572 1.109949 3.998018 4.337368 2.171526 2.321344 3.276615 3.971774 3.326431 1.781911 0.000000 4.569152 6.329702 2.138070 2.797809 2.188898 3.064883 4.124250 1.111894 3.250532 4.444718 3.084820 2.518115 2.780264 4.155893 4.851567 4.666744 0.000000 5.581560 5.123798 2.144116 2.766871 2.181870 3.707092 3.568451 1.111098 3.860868 3.350032 2.504283 3.086259 3.892756 4.713922 4.512382 4.034406 1.804727 0.000000 2.443061 5.806982 4.598130 2.779029 3.471841 2.204748 3.814685 3.213922 1.100317 4.046024 4.422941 3.948205 2.527925 3.104073 4.016581 4.792175 2.556789 3.253438 0.000000 2.434427 4.785479 5.805814 2.803514 4.072046 2.208879 3.179132 4.345858 1.100692 3.387218 4.811729 4.650102 3.103879 2.535277 2.935951 4.267633 4.029863 4.215405 1.810827 0.000000 5.088797 2.443634 5.385488 2.786793 3.775271 3.538854 2.204882 4.087329 3.334190 1.100354 3.904790 4.770683 4.518121 3.938175 2.519204 3.103720 4.431148 3.464487 3.504458 2.698769 0.000000 6.262834 2.434431 4.373077 2.786549 3.097130 4.086157 2.207517 3.420127 4.374936 1.100729 2.761972 4.171503 4.834888 4.622031 3.103212 2.542710 4.179243 2.747111 4.348776 4.107392 1.810821 0.000000 6.966708 7.336953 0.989323 4.511462 3.282057 5.224135 5.552662 2.032823 5.602043 5.646187 3.521835 3.500085 4.888181 6.244442 6.520063 5.730186 2.403090 2.449647 4.884345 6.262640 5.893483 4.944381 0.000000 0.7372750 0.4603344 0.3049908 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= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 21157 LenC2= 4085 LenP2D= 13438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1285.65296580111 -1285.68843967608 -0.035473874969 -1285.81629172464 -0.127852048563 -1285.81955944995 -0.003267725312 -1285.82419876605 -0.004639316100 -1285.82423529520 -0.000036529148 -1285.82425068187 -0.000015386666 -1285.82430745406 -0.000056772189 -1285.82430753920 -0.000000085140 -1285.82430754237 -0.000000003175 -1285.82430763941 -0.000000097037 -1285.82430764018 -0.000000000770 -1285.82430764021 -0.000000000029 -1285.82430764022 -0.000000000017 -1285.82430764 14 1.282355286345e+03 -4.460511934030e+03 1.181999291439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090457. IVT= 81644 IEndB= 81644 NGot= 2818572288 MDV= 2766943864 LenX= 2766943864 LenY= 2766923259 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94203950e-01 6.99952905e-01 4.99739185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041858883 -0.010855600 -0.011003312 -0.029987396 -0.030479107 -0.011638270 -0.023582932 0.023258203 -0.016490077 -0.001402156 0.000220760 0.009063916 0.006552128 0.016416199 0.009020976 0.005793119 -0.010944112 0.010933887 -0.012980851 0.000135177 0.010898577 0.010233657 -0.004635389 0.002080067 -0.022456981 -0.002135379 0.005924964 0.009629359 0.021599178 0.006533812 -0.005379472 -0.001605982 0.003278176 0.001637996 0.001129774 -0.013432444 0.001774707 0.005676105 0.001255150 0.002721223 -0.000730732 -0.013330325 0.004324164 -0.004526447 0.001292254 -0.002353223 -0.001643856 -0.013534575 0.009720885 -0.013366552 -0.000211186 -0.000279361 -0.010034638 0.010991916 -0.002113319 0.002543299 0.003992616 -0.006527417 -0.001164420 -0.000620608 0.003437262 0.000470378 0.003875472 0.002162802 0.006130498 -0.000738768 0.007216924 0.014542641 0.001857782 0.041858883 0.011561313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.85279978470 -1285.85281325217 -0.000013467474 -1285.85281316496 0.000000087210 -1285.85281339828 -0.000000233315 -1285.85281340760 -0.000000009316 -1285.85281340874 -0.000000001147 -1285.85281340879 -0.000000000050 -1285.85281340880 -0.000000000004 -1285.85281341 8 1.281448004001e+03 -4.426640304690e+03 1.165738733989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090457. IVT= 81644 IEndB= 81644 NGot= 2818572288 MDV= 2766943864 LenX= 2766943864 LenY= 2766923259 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686714 -100.686184 -18.771638 -14.016145 -9.959045 -9.958340 -9.956288 -9.948305 -9.948069 -9.938724 -9.165306 -9.164779 -6.990836 -6.990324 -6.977614 -6.977384 -6.977080 -6.976844 -0.937543 -0.863565 -0.772383 -0.764603 -0.698681 -0.688814 -0.633927 -0.576250 -0.573787 -0.534297 -0.480230 -0.464204 -0.447865 -0.424996 -0.415476 -0.405576 -0.402273 -0.371012 -0.367667 -0.357795 -0.352940 -0.332493 -0.328121 -0.324466 -0.292133 -0.257778 -0.254184 -0.253528 -0.252372 -0.231422 -0.185355 -0.035045 -0.024466 0.022295 0.060991 0.065587 0.080176 0.089397 0.099150 0.109375 0.114168 0.118637 0.131307 0.137441 0.148379 0.153887 0.159244 0.185089 0.190927 0.192969 0.212700 0.219921 0.225162 0.238805 0.266532 0.271819 0.281720 0.289117 0.299178 0.314175 0.344364 0.345336 0.362949 0.393599 0.397079 0.405099 0.424110 0.434338 0.451267 0.462391 0.495809 0.576425 0.615398 0.633487 0.675592 0.692106 0.705207 0.707981 0.723689 0.738508 0.756651 0.808016 0.815474 0.841481 0.865066 0.872698 0.880028 0.920619 0.944257 0.946971 0.985839 1.004346 1.015163 1.040055 1.046429 1.077511 1.093749 1.101573 1.130969 1.150254 1.179952 1.236369 1.347889 1.385649 1.418421 1.635413 5.905552 5.905904 5.906594 5.908260 5.922160 5.926861 8.639567 8.678921 22.439308 22.484597 22.488452 22.565409 22.615523 22.619526 31.488551 41.466269 217.509976 217.555474 137.017171 137.017170 29.119192 22.049815 15.957714 15.957743 15.959984 15.958762 15.958870 15.958271 21.398425 21.398425 20.480143 20.480133 20.497345 20.497648 20.497343 20.497661 2.543547 1.759006 2.260953 2.457537 1.735700 2.138981 2.038201 1.644122 1.705550 1.305355 1.335903 1.098282 1.320198 1.082531 1.268491 1.302342 1.348372 1.429457 1.474468 1.659216 1.530775 1.443084 1.522519 1.283373 2.060813 2.331606 2.336763 2.299238 2.300529 2.169413 1.835860 2.460548 2.544215 1.465343 1.025757 1.050466 1.148663 1.245447 1.563333 1.668222 1.328245 1.411738 1.293886 1.390245 1.198232 1.197826 1.225044 1.437233 1.605445 1.532937 1.382996 1.267429 1.275953 1.315072 1.186995 1.083358 1.425728 1.559941 1.666215 1.402168 1.850652 1.879548 2.335285 2.760501 2.587544 2.523485 2.374840 2.016186 2.049426 2.222449 1.580401 2.922875 3.059157 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-0.11067 -0.17633 -0.10223 -0.02792 0.05821 0.07652 0.00206 -0.15184 -0.02104 0.14006 0.17120 -0.07699 0.01060 -0.00819 -0.45757 -0.16530 -0.05567 0.27950 -0.27628 -0.25599 -0.09542 0.01344 0.09292 -0.04439 -0.16071 0.03202 -0.03159 0.03148 0.05012 -0.32991 0.17130 -0.08091 -0.63731 1.49784 -0.28540 -1.06668 -0.82177 0.16832 0.12527 -0.12872 -0.04016 0.04212 0.04559 0.03026 0.00515 0.11057 0.08229 0.09933 0.15879 0.23565 0.14749 -0.28895 0.12425 0.03777 0.01198 0.00239 -0.00607 -0.00209 0.00063 -0.01316 -0.00513 -0.03565 -0.00333 -0.04004 -0.03544 0.00653 0.01318 0.02093 -0.02399 -0.00772 -0.04050 -0.00735 -0.00056 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 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74383 1.22404 0.97391 1.01251 1.07955 0.92976 1.78800 1.79716 1.80227 0.22897 0.22828 0.22791 0.73011 0.84641 0.91088 0.69206 0.87456 0.98620 0.74383 1.22404 0.97391 1.01250 1.07969 0.92959 1.78653 1.79868 1.80221 0.22907 0.22816 0.22791 0.71143 0.86590 0.91025 0.66855 0.89970 0.98389 1.13236 0.85951 0.94447 0.91723 1.31989 0.96771 1.14755 0.50602 0.24197 0.41437 1.15911 0.83136 0.80405 0.67985 0.90488 0.91018 1.26537 0.03594 0.04436 0.48048 1.17434 0.81423 0.73697 0.61891 0.95975 0.77446 0.89883 0.22533 0.03626 0.13242 1.17435 0.81427 0.73671 0.60820 0.83416 0.91038 0.88595 0.11656 0.15087 0.10386 1.17435 0.81427 0.73684 0.60700 0.81181 0.92713 0.89059 0.05762 0.20170 0.11232 1.17447 0.81422 0.75086 0.59741 0.94777 0.70578 0.91372 0.21438 0.02927 0.15418 1.17456 0.81400 0.74350 0.75624 0.75394 0.88212 0.92411 0.15000 0.21756 0.14903 1.17456 0.81401 0.74326 0.75623 0.72372 0.91243 0.92515 0.11564 0.24261 0.15518 0.51319 0.25453 0.51238 0.25590 0.51251 0.25274 0.51229 0.25379 0.51302 0.25529 0.51202 0.25198 0.51653 0.29003 0.51459 0.28943 0.51146 0.22736 0.51200 0.22507 0.51107 0.22898 0.51189 0.22283 0.48860 0.16129 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 Cl Cl O N C C C C C C H H H H H H H H H H H H H -0.076404 -0.075848 -0.451062 -0.115565 -0.371481 -0.335306 -0.333626 -0.302069 -0.565058 -0.562791 0.232275 0.231719 0.234749 0.233917 0.231696 0.235998 0.193432 0.195972 0.261182 0.262932 0.259950 0.265278 0.350111 0.00000 3.20379875e-01 8.32510996e-01 3.74598096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8143 2.1160 0.9521 2.4591 -94.1932 -81.4196 -72.5178 4.3159 1.4186 7.8808 -11.4830 1.2906 10.1924 4.3159 1.4186 7.8808 28.4757 88.1674 -25.1160 4.5917 69.1809 -19.0955 4.3436 31.6743 15.4156 8.2231 -2682.9921 -1561.3433 -278.5237 47.4463 -1.2909 124.7397 183.5865 -8.2467 60.4382 -723.5134 -456.1879 -282.2561 46.6568 18.8941 21.6998 0 -1285.8528134 4.243E-9 1.098E-5 -8.5373274,0.959503,7.5778244,3.2087304,1.054727,5.8591706 C01 [X(C6H13Cl2N1O1)] 0.3203799 0.832511 0.3745981 @ -0.000016767 0.000014766 0.000015175 -0.000003694 -0.000005187 0.000008608 0.000000810 -0.000026552 -0.000013182 -0.000009333 0.000009725 -0.000007971 0.000000495 -0.000009259 -0.000019459 -0.000009073 0.000004730 0.000018647 0.000013018 -0.000007974 0.000003057 -0.000000223 0.000039456 -0.000014519 0.000036269 -0.000016751 0.000006242 -0.000000306 -0.000001093 0.000011314 -0.000002302 -0.000006601 0.000000406 0.000000129 -0.000005287 -0.000012911 0.000003255 -0.000007773 0.000004298 -0.000000530 -0.000010047 0.000004227 -0.000000370 -0.000006752 0.000001572 -0.000002405 -0.000002856 0.000007184 0.000001586 -0.000000572 -0.000006110 -0.000002970 -0.000001444 -0.000004903 -0.000004566 0.000014866 0.000003717 0.000003939 0.000004997 0.000009206 -0.000003107 0.000008765 0.000007224 0.000000404 0.000005984 -0.000001333 -0.000004260 0.000004859 -0.000020489 172.97629999999998 AuxInfo=1/0/N:9,10,6,7,5,8,1,2,4,3/E:(1,2)(3,4)(7,8)/rA:23ClClONCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000115968 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.97629999999998 0 1 AuxInfo=1/0/N:9,10,6,7,5,8,1,2,4,3/E:(1,2)(3,4)(7,8)/rA:23ClClONCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30863.inp" -scrdir="/scratch/" chk=000115968-Freq.chk nprocshared=12 mem=21GB #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 000115968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 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 (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| 0.000150 0.000044 0.111112 0.035669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.6007705030 142 316 142 49 49 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 23 23 23 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 0 172.97629999999998 AuxInfo=1/0/N:9,10,6,7,5,8,1,2,4,3/E:(1,2)(3,4)(7,8)/rA:23ClClONCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.096892 0.000000 6.593610 6.683037 0.000000 4.160469 4.157562 3.741703 0.000000 5.125351 4.962138 2.400671 1.470980 0.000000 2.823359 5.162988 4.555461 1.467561 2.528091 0.000000 5.010034 2.821643 4.756218 1.467930 2.529318 2.531728 0.000000 5.310237 5.682351 1.469671 2.514937 1.540714 3.296649 3.633197 0.000000 1.900384 5.438040 5.153458 2.476635 3.537426 1.540092 3.335409 3.745993 0.000000 5.638445 1.899501 5.015197 2.473695 3.287158 3.572459 1.539925 3.871558 3.825016 0.000000 6.120495 4.574544 2.592013 2.109956 1.105809 3.419130 2.551258 2.154745 4.450745 3.154451 0.000000 5.225153 5.872438 2.594815 2.141115 1.110690 2.712470 3.265727 2.161558 3.938775 4.281845 1.781158 0.000000 2.968670 6.140979 4.247799 2.111603 2.560266 1.106362 3.401625 3.199841 2.168538 4.489548 3.577335 2.331912 0.000000 2.964886 5.201970 5.511812 2.139232 3.313950 1.109343 2.679368 4.318024 2.171513 3.916032 4.036570 3.366968 1.781330 0.000000 4.685989 2.981267 5.731391 2.112905 3.415204 2.566405 1.105785 4.538839 3.270689 2.168209 3.572095 3.976110 3.555425 2.287501 0.000000 5.944710 2.949301 4.846466 2.140753 2.694830 3.293572 1.109949 3.998019 4.337368 2.171527 2.321344 3.276616 3.971775 3.326432 1.781911 0.000000 4.569153 6.329701 2.138070 2.797809 2.188898 3.064883 4.124250 1.111893 3.250532 4.444718 3.084819 2.518115 2.780264 4.155893 4.851567 4.666745 0.000000 5.581560 5.123798 2.144116 2.766872 2.181871 3.707092 3.568451 1.111099 3.860869 3.350032 2.504283 3.086259 3.892756 4.713923 4.512382 4.034407 1.804727 0.000000 2.443062 5.806981 4.598129 2.779028 3.471840 2.204748 3.814684 3.213921 1.100317 4.046024 4.422941 3.948205 2.527925 3.104073 4.016581 4.792175 2.556789 3.253438 0.000000 2.434427 4.785479 5.805814 2.803514 4.072046 2.208879 3.179132 4.345858 1.100693 3.387219 4.811729 4.650102 3.103879 2.535277 2.935952 4.267633 4.029863 4.215405 1.810827 0.000000 5.088797 2.443634 5.385487 2.786792 3.775271 3.538853 2.204881 4.087329 3.334190 1.100353 3.904789 4.770683 4.518120 3.938174 2.519204 3.103720 4.431147 3.464486 3.504457 2.698768 0.000000 6.262834 2.434431 4.373076 2.786549 3.097130 4.086157 2.207517 3.420128 4.374937 1.100729 2.761972 4.171503 4.834889 4.622031 3.103212 2.542711 4.179243 2.747111 4.348776 4.107392 1.810821 0.000000 6.966708 7.336952 0.989323 4.511463 3.282057 5.224135 5.552662 2.032823 5.602043 5.646187 3.521835 3.500085 4.888181 6.244442 6.520063 5.730186 2.403089 2.449647 4.884345 6.262640 5.893482 4.944381 0.000000 C6H13Cl2NO 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 0 172.97629999999998 AuxInfo=1/0/N:9,10,6,7,5,8,1,2,4,3/E:(1,2)(3,4)(7,8)/rA:23ClClONCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s6;s2s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7372750 0.4603344 0.3049908 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= 4465 NPrTT= 21157 LenC2= 4085 LenP2D= 13438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1285.69075203281 -1285.70145008775 -0.010698054944 -1285.83342796156 -0.131977873809 -1285.84029458041 -0.006866618849 -1285.85250366389 -0.012209083478 -1285.85282633986 -0.000322675970 -1285.85285331823 -0.000026978370 -1285.85285732027 -0.000004002039 -1285.85276668784 0.000090632427 -1285.85276688247 -0.000000194628 -1285.85276685851 0.000000023953 -1285.85276697488 -0.000000116366 -1285.85276697565 -0.000000000774 -1285.85276697570 -0.000000000051 -1285.85276697573 -0.000000000022 -1285.85276697573 -0.000000000006 -1285.85276698 16 1.281448245585e+03 -4.426640859959e+03 1.165739076895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090693. IVT= 81880 IEndB= 81880 NGot= 2818572288 MDV= 2766943628 LenX= 2766943628 LenY= 2766923023 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015631. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.33D-15 1.39D-09 XBig12= 1.48D+02 6.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.33D-15 1.39D-09 XBig12= 1.34D+01 8.56D-01. 69 vectors produced by pass 2 Test12= 6.33D-15 1.39D-09 XBig12= 7.59D-02 3.75D-02. 69 vectors produced by pass 3 Test12= 6.33D-15 1.39D-09 XBig12= 5.34D-05 8.39D-04. 33 vectors produced by pass 4 Test12= 6.33D-15 1.39D-09 XBig12= 2.61D-09 8.10D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.39D-09 XBig12= 1.52D-13 4.38D-08. 1 vectors produced by pass 6 Test12= 6.33D-15 1.39D-09 XBig12= 8.47D-17 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.954 -0.473 99.012 0.723 -1.087 72.397 192.032 -0.307 147.749 1.224 -0.504 111.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593S 2017-08-29T01:18:53.000+02:00 -100.68671 -100.68618 -18.77163 -14.01612 -9.95905 -9.95833 -9.95628 -9.94830 -9.94806 -9.93872 -9.16530 -9.16477 -6.99084 -6.99032 -6.97761 -6.97738 -6.97708 -6.97684 -0.93754 -0.86356 -0.77238 -0.76460 -0.69868 -0.68881 -0.63392 -0.57625 -0.57379 -0.53429 -0.48023 -0.46420 -0.44786 -0.42499 -0.41547 -0.40557 -0.40227 -0.37101 -0.36766 -0.35779 -0.35294 -0.33249 -0.32812 -0.32446 -0.29213 -0.25778 -0.25418 -0.25353 -0.25237 -0.23142 -0.18535 -0.03504 -0.02446 0.02230 0.06100 0.06559 0.08018 0.08941 0.09915 0.10938 0.11417 0.11865 0.13131 0.13745 0.14839 0.15389 0.15925 0.18509 0.19093 0.19297 0.21271 0.21993 0.22517 0.23882 0.26652 0.27183 0.28174 0.28912 0.29920 0.31419 0.34437 0.34534 0.36295 0.39362 0.39708 0.40510 0.42412 0.43433 0.45128 0.46239 0.49584 0.57644 0.61540 0.63349 0.67560 0.69213 0.70523 0.70802 0.72370 0.73852 0.75668 0.80807 0.81549 0.84148 0.86507 0.87271 0.88003 0.92062 0.94428 0.94698 0.98585 1.00435 1.01516 1.04007 1.04644 1.07752 1.09376 1.10157 1.13097 1.15026 1.17995 1.23638 1.34790 1.38565 1.41839 1.63541 5.90555 5.90591 5.90660 5.90827 5.92217 5.92686 8.63957 8.67893 22.43931 22.48460 22.48845 22.56541 22.61553 22.61953 31.48858 41.46628 217.50998 217.55548 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 Cl Cl O N C C C C C C H H H H H H H H H H H H H -0.076382 -0.075834 -0.451091 -0.115548 -0.371447 -0.335426 -0.333601 -0.301974 -0.565017 -0.562766 0.232247 0.231717 0.234772 0.233920 0.231669 0.235995 0.193402 0.195949 0.261182 0.262929 0.259948 0.265246 0.350109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O N C C C C C C -0.076382 -0.075834 -0.100982 -0.115548 0.092517 0.133265 0.134063 0.087378 -0.040906 -0.037571 0.00000 -2.44672544e-01 8.34489885e-01 -4.23871981e-01 1.23953671e+02 -4.73460324e-01 9.90119252e+01 7.23418755e-01 -1.08664436e+00 7.23966064e+01 -25.0648 -10.6390 -7.5572 -3.5399 -0.0015 0.0018 0.0020 29.6197 37.3772 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 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