Gaussian 09 GINC-KIMIK2029 CBGUSER 000299013 EM64L-G09RevD.01 20-Apr-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 279.65569999999985 0 1 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1492.inp" -scrdir="/scratch/" chk=000299013.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 20 21 21 21 14 19 4 6 22 23 5 8 7 10 9 12 11 14 13 24 15 19 16 25 13 26 18 27 28 17 20 29 17 30 31 20 32 21 33 34 35 36 1.7292 1.2126 1.5088 1.507 1.1141 1.113 1.4381 1.3783 1.4236 1.4326 1.4055 1.4077 1.4281 1.4322 1.4202 1.0982 1.4054 1.4971 1.3715 1.0921 1.3734 1.0901 1.3929 1.0906 1.09 1.3715 1.3932 1.0902 1.4237 1.0892 1.0895 1.4014 1.0901 1.5024 1.0882 1.0989 1.0971 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 6 6 22 3 3 5 4 4 7 3 3 9 5 5 11 4 4 13 6 6 15 5 5 16 7 7 13 6 6 18 8 8 11 1 1 7 9 9 20 10 10 17 14 14 16 12 12 20 2 2 9 15 15 18 19 19 19 34 34 35 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 22 23 22 23 23 5 8 8 7 10 10 9 12 12 11 14 14 13 24 24 15 19 19 16 25 25 13 26 26 18 27 27 11 28 28 7 17 17 20 29 29 17 30 30 16 31 31 20 32 32 9 21 21 18 33 33 34 35 36 35 36 36 110.6222 108.7424 111.3645 111.7619 109.6904 104.5192 121.0196 118.9049 120.0752 118.7165 122.264 119.0191 122.3332 118.5378 119.1271 119.7309 117.5363 122.7328 120.7365 120.1436 119.1199 119.8407 121.6698 118.4763 121.3122 118.2723 120.4138 120.1786 119.6426 120.1788 120.6479 119.4421 119.8975 120.5595 118.6257 120.8148 118.8779 118.3001 122.822 120.5912 119.7917 119.6144 120.3716 121.1 118.5284 118.936 121.5583 119.5055 120.1241 119.9987 119.8768 122.4674 121.4984 116.0339 119.6683 120.2598 120.0714 111.1576 112.6202 111.0047 107.356 106.4562 107.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 22 22 23 23 4 4 22 22 23 23 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 9 9 5 5 14 14 5 5 11 11 4 4 24 24 6 6 19 19 6 6 15 15 5 5 25 25 7 7 26 26 6 6 27 27 1 1 7 7 9 9 29 29 10 10 30 30 12 12 32 32 2 2 2 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 17 17 17 17 20 20 20 20 21 21 21 21 21 21 5 8 5 8 5 8 9 12 9 12 9 12 7 10 7 10 13 24 13 24 11 14 11 14 16 25 16 25 15 19 15 19 18 27 18 27 13 26 13 26 1 17 1 17 11 28 11 28 20 29 20 29 2 21 2 21 17 30 17 30 8 28 8 28 20 32 20 32 16 31 16 31 18 33 18 33 14 31 14 31 15 33 15 33 34 35 36 34 35 36 104.4915 -75.3223 -132.4154 47.7708 -17.7695 162.4167 110.3336 -70.1738 -10.9907 168.5019 -126.4307 53.0618 -179.1866 1.021 0.625 -179.1674 179.4526 -0.4513 -0.363 179.7331 -0.4465 179.6055 179.3528 -0.5952 -179.6886 0.7934 0.5196 -178.9984 179.5662 -1.7757 0.0765 178.7346 -179.7894 1.4983 -0.2802 -178.9925 0.0058 -179.9265 179.951 0.0187 -179.7396 0.2615 0.314 -179.6848 -0.0904 179.9814 179.8144 -0.1138 0.1305 179.5287 -178.5702 0.828 -49.9297 129.8712 128.7462 -51.453 -0.0782 -179.9454 179.4296 -0.4377 0.2698 -179.8036 -179.7983 0.1283 0.2772 -179.4868 178.9836 -0.7804 -179.8249 0.0204 0.174 -179.9808 -0.1361 179.5959 -179.5353 0.1966 -0.2696 179.8819 179.601 -0.2475 -0.0674 -179.7998 179.6969 -0.0355 -97.582 141.9012 20.7109 82.615 -37.9017 -159.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 11306 LenP2D= 36454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00613 0.00771 0.00810 0.01439 0.01463 0.01700 0.01706 0.01767 0.01815 0.01924 0.01943 0.01977 0.01989 0.02035 0.02065 0.02081 0.02094 0.02106 0.02114 0.02127 0.02132 0.02147 0.02162 0.02198 0.02244 0.02279 0.02445 0.03462 0.06329 0.06403 0.07013 0.07388 0.10140 0.13636 0.14776 0.15711 0.15959 0.15999 0.16000 0.16000 0.16001 0.16006 0.16032 0.16069 0.16094 0.16101 0.16220 0.20392 0.21994 0.22133 0.22168 0.22251 0.22952 0.23542 0.23845 0.24203 0.24712 0.24910 0.25141 0.25906 0.26432 0.27861 0.28322 0.31778 0.32104 0.32255 0.32518 0.33121 0.33271 0.33693 0.33835 0.34020 0.34165 0.34690 0.34801 0.34811 0.34824 0.34889 0.34927 0.34969 0.35051 0.35060 0.37314 0.38537 0.38883 0.39899 0.40558 0.41451 0.41505 0.42986 0.43303 0.44879 0.45697 0.46369 0.47320 0.47940 0.48711 0.49465 0.50161 0.61548 0.90461 RFO step: Lambda=-1.39994696D-07. 1 2 3 0.00117183 0.00000101 0.00000000 0.00000084 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.46514 2.39857 2.89793 2.90223 2.07688 2.08634 2.73598 2.65034 2.75854 2.71705 2.71375 2.68316 2.70379 2.71250 2.69300 2.06922 2.69612 2.84562 2.63637 2.06745 2.63590 2.06682 2.66341 2.07024 2.07005 2.62736 2.65705 2.06839 2.69909 2.06922 2.06619 2.67167 2.07051 2.89085 2.06941 2.09215 2.08549 2.08024 1.96925 1.88705 1.93097 1.91715 1.88438 1.87281 2.13903 2.05972 2.08440 2.07081 2.14601 2.06632 2.16839 2.05339 2.06070 2.09117 2.05016 2.14185 2.11921 2.06633 2.09763 2.07876 2.15190 2.05232 2.12141 2.09012 2.07156 2.09650 2.07622 2.11045 2.13150 2.07134 2.08030 2.10415 2.08450 2.09453 2.08244 2.04826 2.15248 2.12529 2.08396 2.07369 2.10585 2.10034 2.07699 2.07013 2.10564 2.10741 2.09018 2.09345 2.09954 2.13558 2.07578 2.07160 2.07954 2.09909 2.10456 1.92919 1.95959 1.89168 1.88063 1.88169 1.91968 1.75258 -1.38075 -2.40674 0.74312 -0.36059 2.78928 1.96934 -1.21351 -0.13742 2.96291 -2.17439 0.92595 -3.12011 0.03171 0.01310 -3.11827 3.11785 -0.03023 -0.01574 3.11937 -0.00015 -3.13826 3.13169 -0.00642 3.13363 0.00747 0.00224 -3.12392 3.08103 -0.08323 -0.01915 3.09978 -3.10705 0.04460 -0.00411 -3.13565 -0.01061 3.13770 3.12732 -0.00756 -3.13992 0.00493 0.00526 -3.13308 0.00496 -3.13937 -3.13003 0.00882 0.03090 -3.13435 -3.08932 0.02862 -0.42466 2.73994 2.69458 -0.42400 0.00387 -3.13444 3.13019 -0.00813 0.00842 -3.13042 -3.14001 0.00433 0.01670 -3.13005 -3.13500 0.00144 -3.13737 0.00001 0.00102 3.13840 -0.01846 3.12118 -3.13653 0.00311 -0.00552 3.14029 3.13283 -0.00454 -0.00537 3.13818 3.14139 0.00176 -1.79170 2.39097 0.26694 1.32768 -0.77283 -2.89686 0.00008 -0.00013 -0.00002 -0.00008 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 0.00029 0.00008 -0.00004 -0.00003 -0.00002 -0.00010 0.00012 -0.00018 0.00005 0.00013 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00006 -0.00003 0.00004 -0.00001 0.00032 -0.00017 0.00002 -0.00018 0.00013 -0.00011 -0.00054 -0.00046 -0.00069 -0.00061 -0.00061 -0.00053 -0.00006 0.00001 0.00018 0.00025 0.00004 0.00012 0.00000 -0.00020 -0.00009 -0.00029 0.00003 -0.00025 0.00011 -0.00017 0.00003 -0.00003 0.00022 0.00016 0.00004 -0.00004 -0.00016 -0.00024 0.00018 0.00028 0.00011 0.00021 -0.00006 -0.00008 0.00002 0.00000 0.00002 0.00001 0.00008 0.00007 0.00000 -0.00005 -0.00006 -0.00011 -0.00006 -0.00005 0.00022 0.00023 -0.00016 -0.00008 -0.00024 -0.00017 0.00038 0.00084 0.00047 0.00093 0.00004 -0.00001 0.00013 0.00008 0.00000 -0.00002 0.00001 -0.00001 -0.00010 -0.00017 -0.00008 -0.00015 -0.00011 -0.00002 -0.00006 0.00003 0.00007 -0.00006 0.00000 -0.00014 0.00007 -0.00002 0.00012 0.00003 0.00006 0.00019 0.00012 0.00026 -0.00277 -0.00264 -0.00241 -0.00321 -0.00308 -0.00285 3.46542 2.39849 2.89794 2.90205 2.07689 2.08632 2.73599 2.65028 2.75862 2.71700 2.71381 2.68319 2.70375 2.71231 2.69300 2.06926 2.69607 2.84560 2.63635 2.06745 2.63586 2.06683 2.66337 2.07023 2.07004 2.62733 2.65705 2.06838 2.69914 2.06922 2.06613 2.67164 2.07051 2.89068 2.06939 2.09209 2.08553 2.08023 1.96895 1.88697 1.93114 1.91723 1.88449 1.87283 2.13911 2.05963 2.08442 2.07076 2.14607 2.06631 2.16862 2.05319 2.06067 2.09118 2.05001 2.14200 2.11924 2.06641 2.09752 2.07871 2.15180 2.05247 2.12149 2.09008 2.07152 2.09651 2.07620 2.11045 2.13153 2.07134 2.08027 2.10413 2.08457 2.09448 2.08230 2.04812 2.15276 2.12537 2.08392 2.07367 2.10583 2.10024 2.07711 2.06995 2.10569 2.10754 2.09019 2.09346 2.09953 2.13556 2.07573 2.07166 2.07950 2.09913 2.10455 1.92951 1.95942 1.89170 1.88045 1.88182 1.91958 1.75203 -1.38120 -2.40743 0.74251 -0.36120 2.78875 1.96928 -1.21350 -0.13724 2.96317 -2.17434 0.92607 -3.12011 0.03150 0.01301 -3.11856 3.11787 -0.03047 -0.01563 3.11920 -0.00012 -3.13830 3.13191 -0.00626 3.13368 0.00743 0.00209 -3.12416 3.08121 -0.08296 -0.01904 3.09998 -3.10711 0.04452 -0.00409 -3.13565 -0.01059 3.13771 3.12740 -0.00749 -3.13993 0.00487 0.00519 -3.13319 0.00490 -3.13942 -3.12982 0.00905 0.03074 -3.13443 -3.08956 0.02845 -0.42428 2.74078 2.69506 -0.42307 0.00391 -3.13445 3.13031 -0.00805 0.00842 -3.13043 -3.14001 0.00433 0.01660 -3.13022 -3.13508 0.00129 -3.13748 -0.00001 0.00096 3.13843 -0.01839 3.12112 -3.13653 0.00297 -0.00545 3.14027 3.13295 -0.00451 -0.00531 3.13837 3.14152 0.00202 -1.79447 2.38833 0.26453 1.32448 -0.77591 -2.89971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000020 0.006797 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.188409e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 20 21 21 21 14 19 4 6 22 23 5 8 7 10 9 12 11 14 13 24 15 19 16 25 13 26 18 27 28 17 20 29 17 30 31 20 32 21 33 34 35 36 1.8337 1.2693 1.5335 1.5358 1.099 1.104 1.4478 1.4025 1.4598 1.4378 1.4361 1.4199 1.4308 1.4354 1.4251 1.095 1.4267 1.5058 1.3951 1.094 1.3949 1.0937 1.4094 1.0955 1.0954 1.3903 1.4061 1.0945 1.4283 1.095 1.0934 1.4138 1.0957 1.5298 1.0951 1.1071 1.1036 1.1008 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 6 6 22 3 3 5 4 4 7 3 3 9 5 5 11 4 4 13 6 6 15 5 5 16 7 7 13 6 6 18 8 8 11 1 1 7 9 9 20 10 10 17 14 14 16 12 12 20 2 2 9 15 15 18 19 19 19 34 34 35 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 22 23 22 23 23 5 8 8 7 10 10 9 12 12 11 14 14 13 24 24 15 19 19 16 25 25 13 26 26 18 27 27 11 28 28 7 17 17 20 29 29 17 30 30 16 31 31 20 32 32 9 21 21 18 33 33 34 35 36 35 36 36 112.8294 108.12 110.6363 109.8447 107.9668 107.3042 122.5575 118.0133 119.4276 118.6486 122.9574 118.3915 124.2395 117.6509 118.0692 119.8152 117.4655 122.7191 121.4219 118.3919 120.1852 119.1039 123.2947 117.5892 121.5477 119.755 118.6915 120.1204 118.9587 120.9198 122.126 118.6792 119.1924 120.5588 119.4332 120.0078 119.315 117.3569 123.3279 121.7704 119.4021 118.814 120.6565 120.3407 119.0026 118.6095 120.6444 120.7457 119.7588 119.9461 120.2945 122.3599 118.9335 118.6938 119.1486 120.2691 120.5822 110.5345 112.276 108.385 107.7521 107.8126 109.9898 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 22 22 23 23 4 4 22 22 23 23 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 12 12 3 3 9 9 5 5 14 14 5 5 11 11 4 4 24 24 6 6 19 19 6 6 15 15 5 5 25 25 7 7 26 26 6 6 27 27 1 1 7 7 9 9 29 29 10 10 30 30 12 12 32 32 2 2 2 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 20 20 20 20 17 17 17 17 20 20 20 20 21 21 21 21 21 5 8 5 8 5 8 9 12 9 12 9 12 7 10 7 10 13 24 13 24 11 14 11 14 16 25 16 25 15 19 15 19 18 27 18 27 13 26 13 26 1 17 1 17 11 28 11 28 20 29 20 29 2 21 2 21 17 30 17 30 8 28 8 28 20 32 20 32 16 31 16 31 18 33 18 33 14 31 14 31 15 33 15 33 34 35 36 34 35 100.4153 -79.1109 -137.8963 42.5775 -20.66 159.8138 112.8351 -69.5288 -7.8737 169.7625 -124.5832 53.0529 -178.7693 1.8167 0.7505 -178.6635 178.6395 -1.7318 -0.902 178.7267 -0.0084 -179.8092 179.4326 -0.3681 179.544 0.4282 0.1286 -178.9872 176.5297 -4.7689 -1.0973 177.6041 -178.0209 2.5553 -0.2355 -179.6593 -0.6077 179.7767 179.1822 -0.4334 -179.9043 0.2823 0.3012 -179.5122 0.2843 -179.8724 -179.3378 0.5054 1.7703 -179.5851 -177.0049 1.6397 -24.3315 156.9868 154.3882 -24.2934 0.2217 -179.5905 179.3466 -0.4656 0.4827 -179.3596 -179.9093 0.2483 0.9568 -179.3384 -179.6223 0.0826 -179.7582 0.0004 0.0587 179.8173 -1.0576 178.8304 -179.71 0.1781 -0.3165 179.9252 179.4982 -0.2602 -0.3078 179.8046 179.9885 0.1008 -102.657 136.9928 15.2946 76.0706 -44.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.65569999999985 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.481662 0.000000 6.563759 3.034861 0.000000 5.187625 3.576772 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9.610493 6.043951 7.860996 2.448583 9.622374 11.168043 6.112166 4.683152 1.785688 0.000000 11.222057 2.508354 5.045133 6.040915 7.454814 4.675213 8.462210 5.820461 3.503340 8.101516 8.262998 5.910165 7.049555 9.823969 4.031694 9.496413 10.300978 6.234815 2.148085 5.428649 1.100816 4.299049 5.714061 4.862778 7.634158 9.207800 6.823977 7.175087 3.642757 10.091637 11.387090 7.312476 6.055074 1.784134 1.805636 0.000000 0.5980683 0.1461608 0.1307146 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12880 NPrTT= 65465 LenC2= 11224 LenP2D= 36014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1266.76440670233 -1266.83039168306 -0.065984980727 -1267.02947937495 -0.199087691890 -1266.07105037689 0.958428998062 -1267.01770512121 -0.946654744326 -1267.12933791706 -0.111632795845 -1267.13136040459 -0.002022487529 -1267.13160001040 -0.000239605815 -1267.13168794425 -0.000087933842 -1267.13169698385 -0.000009039607 -1267.13162129503 0.000075688825 -1267.13162157785 -0.000000282820 -1267.13162158637 -0.000000008527 -1267.13162190286 -0.000000316486 -1267.13162192193 -0.000000019074 -1267.13162192261 -0.000000000681 -1267.13162192268 -0.000000000061 -1267.13162192270 -0.000000000020 -1267.13162192 18 1.262808791740e+03 -6.260413945273e+03 2.085314473286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37438937e+00 1.01202572e+00 4.45258851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035035753 -0.014068439 -0.026950213 0.042995677 -0.063338972 -0.008281463 -0.001044815 -0.005849270 0.021149377 0.005283893 0.007835826 0.010701462 -0.009590283 0.004507548 0.007837932 0.005725223 0.000920643 0.004685428 0.009542372 -0.003994664 -0.007647209 -0.006384157 -0.015749007 -0.010246166 -0.003367326 -0.003972759 -0.000675967 -0.016777892 -0.005809071 0.002190788 0.014689310 0.004409780 -0.003298095 0.005583297 0.000764857 0.001506121 -0.012755505 -0.007879670 -0.000840300 -0.023424877 -0.000496935 0.010288364 -0.009461621 -0.001426318 0.000144453 0.013316813 0.008782020 0.001418128 0.001042721 0.013377249 0.010152361 0.001483258 0.010445614 -0.005307676 -0.036080989 0.053291525 0.007042828 -0.006166119 0.005373281 -0.006365348 -0.013306383 -0.004226173 0.011786476 0.001585118 0.005521358 -0.005496808 -0.002707382 -0.002895451 -0.005395327 0.001863016 0.002672935 0.001925742 0.001945995 0.002959591 0.001207744 0.002594230 0.000131687 -0.001056911 0.002711019 0.001279354 0.001112649 0.000559519 -0.002985491 -0.002473372 -0.003816096 -0.001292828 -0.000581094 -0.000029585 0.003064089 0.002603860 0.003158538 0.000121941 -0.001317665 0.000810058 0.003523317 -0.001391365 -0.003315206 0.002069360 -0.002979510 -0.003874636 0.000887097 -0.004480256 -0.000101716 0.004998389 0.000146840 0.002278780 -0.002952412 -0.001115808 0.063338972 0.012470944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.14920075822 -1267.14923186312 -0.000031104899 -1267.14923145471 0.000000408404 -1267.14923209437 -0.000000639656 -1267.14923218251 -0.000000088138 -1267.14923219975 -0.000000017244 -1267.14923220010 -0.000000000345 -1267.14923220021 -0.000000000116 -1267.14923220019 0.000000000024 -1267.14923220 9 1.261659409479e+03 -6.198701360765e+03 2.055145153798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700619 -18.762030 -10.001183 -9.966236 -9.937320 -9.931789 -9.928445 -9.927040 -9.925363 -9.924124 -9.921031 -9.920305 -9.918381 -9.917237 -9.916183 -9.913173 -9.906287 -9.906252 -9.905484 -9.905198 -9.898681 -9.179665 -7.005248 -6.991792 -6.991453 -0.956312 -0.814468 -0.797130 -0.775103 -0.746699 -0.725235 -0.713018 -0.689697 -0.678825 -0.669458 -0.656511 -0.622279 -0.578311 -0.567022 -0.562522 -0.550345 -0.515746 -0.501520 -0.466852 -0.462990 -0.454070 -0.449713 -0.433017 -0.418894 -0.410001 -0.403524 -0.402961 -0.391677 -0.387923 -0.383037 -0.377761 -0.369262 -0.360024 -0.358688 -0.353009 -0.341709 -0.340694 -0.334833 -0.326458 -0.315323 -0.314650 -0.301167 -0.300151 -0.297323 -0.286104 -0.265548 -0.243381 -0.242667 -0.233321 -0.227247 -0.207975 -0.193130 -0.100547 -0.075942 -0.055411 -0.045923 -0.020539 -0.013941 -0.011126 0.042083 0.075589 0.078307 0.092642 0.096701 0.108875 0.115672 0.118961 0.121885 0.128581 0.129101 0.134107 0.146230 0.147800 0.149309 0.156527 0.162604 0.166643 0.172317 0.180662 0.194041 0.201334 0.204806 0.216157 0.218565 0.219461 0.225730 0.229812 0.238511 0.250949 0.256503 0.257274 0.262708 0.273035 0.277188 0.280294 0.295550 0.298912 0.307278 0.310377 0.316839 0.324499 0.326758 0.334513 0.342070 0.343644 0.349202 0.351726 0.358447 0.359192 0.366557 0.373166 0.375071 0.379303 0.382162 0.386410 0.388693 0.392548 0.399339 0.403825 0.405991 0.412266 0.415961 0.421568 0.425987 0.433189 0.444974 0.451748 0.460173 0.464969 0.476086 0.490967 0.497450 0.501535 0.516337 0.519940 0.536863 0.544067 0.567679 0.575423 0.585711 0.593827 0.598934 0.610298 0.619627 0.631661 0.637608 0.648391 0.654379 0.679975 0.686497 0.704142 0.705911 0.708930 0.720532 0.732963 0.750633 0.766703 0.790403 0.808528 0.822784 0.836117 0.877556 0.886333 0.901864 0.903509 0.918817 0.929155 0.943708 0.957238 0.976071 0.982781 1.004286 1.009746 1.028873 1.037908 1.048854 1.059076 1.086257 1.088245 1.105088 1.134346 1.148689 1.157780 1.178591 1.194674 1.201815 1.212360 1.235919 1.243496 1.281068 1.315807 1.358996 1.385770 1.411462 1.446816 1.475581 1.491047 1.685839 5.881989 5.917536 5.941697 8.848525 22.257133 22.344426 22.483282 22.504650 22.556132 22.564688 22.582200 22.595839 22.613762 22.618055 22.656307 22.667567 22.674936 22.690351 22.701717 22.723235 22.764882 22.778310 22.800120 41.539972 217.754800 137.016859 29.116842 15.956492 15.955101 15.955555 15.953857 15.953386 15.953808 15.954267 15.955449 15.955340 15.954844 15.954494 15.955310 15.953824 15.953935 15.954552 15.954967 15.955071 15.954192 15.953767 21.398105 20.479329 20.497393 20.497275 2.620461 1.728850 1.526714 2.028383 1.789812 1.574186 1.600899 1.822396 1.640134 1.537263 1.830251 1.549084 1.539215 1.528013 1.515024 1.463387 1.510843 1.513598 1.381706 1.195118 1.366434 1.224330 1.322071 1.496497 1.213562 1.217833 1.243243 1.611627 1.240155 1.396198 1.354662 1.701382 1.282695 1.096211 1.290208 1.365211 1.305695 1.360040 1.484026 1.559395 1.403552 1.471916 1.513673 1.542876 1.306717 2.361650 1.379776 1.454350 1.318659 1.198239 2.316963 1.390508 1.784815 1.451736 1.396604 1.451407 1.684367 2.699591 1.532277 1.590054 1.383504 1.342088 1.220175 1.394653 1.287826 1.211075 1.241139 1.395869 1.261569 1.183306 1.241500 1.177612 1.297877 1.228974 1.242237 1.247914 1.224139 1.378010 1.389730 1.286221 1.461182 1.286276 1.122417 1.323337 1.109866 1.438752 1.513577 1.091266 1.267126 1.571884 1.355990 1.428375 1.675456 1.426006 1.318791 1.511983 1.421096 1.675683 1.565438 1.647607 1.856524 1.590995 1.702620 1.824660 1.643115 1.570700 1.783067 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0.91322 0.88794 0.81106 0.06327 0.09254 0.20927 1.17420 0.81425 0.72662 0.71995 0.87054 0.94280 0.92258 0.14561 0.25118 0.21485 0.50778 0.21027 0.51518 0.26411 0.51082 0.20074 0.51805 0.24907 0.51227 0.22728 0.51632 0.22895 0.51574 0.25580 0.51790 0.24278 0.51552 0.25229 0.51175 0.23105 0.51530 0.25116 0.51538 0.25020 0.50337 0.26006 0.50624 0.25031 0.50528 0.23295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.060639 -0.243137 -0.752879 0.383600 0.191462 0.435202 0.496735 -0.411947 0.101313 -0.406125 -0.444874 -0.375570 -0.233836 -0.346579 -0.320061 -0.275231 -0.260580 -0.233325 0.100442 -0.267445 -0.782584 0.281952 0.220707 0.288438 0.232880 0.260452 0.254727 0.228463 0.239318 0.232183 0.257197 0.233543 0.234419 0.236564 0.243449 0.261767 0.00000 -1.54017170e+00 1.16780681e+00 1.70142847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9147 2.9683 0.4325 4.9318 -118.7177 -123.8989 -129.7292 2.1352 5.1628 4.8583 5.3976 0.2164 -5.6140 2.1352 5.1628 4.8583 -270.4180 24.9014 9.2368 -22.5031 23.0369 11.3355 -49.5761 0.2309 -20.1858 21.7222 -7961.3610 -1757.7431 -875.6820 155.2118 602.6517 -67.4263 21.8927 491.1042 1.6368 -1597.3260 -1547.8064 -418.9219 -4.3914 219.0220 -26.3384 0 -1267.1492322 7.955E-9 4.101E-5 4.0129709,0.160867,-4.173838,1.5874693,3.8383973,3.6120064 C01 [X(C19H15Cl1O1)] -1.5401717 1.1678068 0.1701428 @ 0.000054809 -0.000031771 -0.000052852 -0.000076440 0.000101208 -0.000033855 -0.000025433 0.000057932 -0.000015278 0.000004403 -0.000004587 -0.000019272 -0.000012854 0.000021481 0.000047806 0.000053609 -0.000071491 0.000029970 0.000104934 -0.000047230 -0.000087823 -0.000010179 0.000069859 0.000011445 -0.000072041 0.000021402 -0.000036304 0.000019265 -0.000004290 -0.000022468 -0.000032238 0.000001492 0.000015308 0.000013370 0.000007194 -0.000015057 -0.000004851 -0.000017625 -0.000002662 -0.000186164 0.000046500 0.000119191 0.000039648 -0.000004218 0.000010805 -0.000025078 0.000000949 0.000008137 0.000097727 -0.000007092 -0.000051099 0.000007265 -0.000016670 0.000006854 0.000043020 -0.000094176 0.000107794 -0.000012198 0.000015673 0.000000659 0.000087150 -0.000007877 -0.000062034 0.000011117 -0.000011300 0.000002918 -0.000019144 -0.000008101 0.000010138 -0.000006595 -0.000027922 0.000001906 -0.000006567 0.000003204 -0.000014373 -0.000002986 -0.000005143 -0.000002683 0.000009464 -0.000001327 -0.000004033 0.000003201 0.000003637 -0.000001010 0.000000887 -0.000001323 0.000006510 -0.000011373 -0.000004039 -0.000001314 -0.000015191 -0.000016299 -0.000008445 -0.000001205 0.000003809 0.000003202 0.000007564 0.000001129 -0.000000442 -0.000021429 0.000021146 0.000025169 -0.000006589 0.000001373 0.000016653 -0.000008875 0.000004492 0.000006539 279.65569999999985 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000299013 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.65569999999985 0 1 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2215.inp" -scrdir="/scratch/" chk=000299013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000066 0.031912 0.011194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.358511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.7475828459 248 576 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.65569999999985 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.736353 0.000000 6.745821 2.950167 0.000000 5.327975 3.638982 1.533519 0.000000 4.173057 5.081294 2.614862 1.447818 0.000000 7.512199 3.014433 1.535794 2.556932 3.546376 0.000000 2.828440 5.996492 3.932034 2.500723 1.459759 4.775775 0.000000 5.445886 3.330013 2.517737 1.402498 2.461403 3.263138 2.837430 0.000000 8.699529 2.434047 2.627309 3.653196 4.838487 1.436053 5.961365 3.937386 0.000000 4.638675 5.911875 3.056730 2.535423 1.437800 3.892212 2.488802 3.796744 5.311791 0.000000 3.131579 5.776496 4.397102 2.865434 2.500992 5.166751 1.430785 2.449026 6.107050 3.798834 0.000000 7.335647 4.404824 2.529557 3.180976 3.665935 1.419866 4.835568 4.066062 2.448902 3.687918 5.445418 0.000000 4.523211 4.595345 3.849143 2.466129 2.857207 4.549095 2.448625 1.425077 5.237181 4.293918 1.394855 5.125194 0.000000 1.833676 7.380609 5.089378 3.795026 2.474679 5.897486 1.435393 4.271960 7.176713 2.805472 2.515487 5.713595 3.778387 0.000000 9.568886 3.645952 3.910285 4.845619 5.886946 2.467976 6.953523 5.112127 1.426728 6.254735 7.107580 2.798216 6.291747 8.087480 0.000000 4.100858 7.290594 4.451809 3.809473 2.472362 5.212377 2.863424 4.933226 6.642156 1.395106 4.294146 4.800755 5.132030 2.423802 7.493108 0.000000 2.763782 7.954447 5.326177 4.323140 2.875654 6.105730 2.487239 5.141187 7.491018 2.453238 3.798934 5.729914 4.935788 1.390337 8.346438 1.428293 0.000000 8.339430 5.166476 3.850652 4.496544 4.967601 2.476059 6.009413 5.199222 2.846041 4.959642 6.533945 1.409418 6.182253 6.818534 2.431511 5.932074 6.813214 0.000000 9.294559 1.269269 3.128582 4.099012 5.478981 2.589195 6.519667 4.039698 1.505835 6.131826 6.444119 3.859333 5.350684 7.849641 2.508602 7.516020 8.299924 4.349086 0.000000 9.417060 4.862765 4.399075 5.197226 5.952949 2.866390 6.984169 5.651019 2.474868 6.125639 7.300304 2.441991 6.708936 7.943213 1.406051 7.207181 8.066503 1.413786 3.821182 0.000000 10.813415 2.414540 4.582120 5.626376 7.000587 3.921644 8.047297 5.515384 2.611470 7.591873 7.927604 5.038109 6.777914 9.377685 2.953435 8.974914 9.806499 5.224317 1.529772 4.348023 0.000000 7.394020 2.195616 1.099038 2.146605 3.393782 2.170836 4.584880 2.672235 2.725461 3.948526 4.833611 3.435575 4.062049 5.819407 4.136688 5.327310 6.150184 4.635658 2.659211 4.919998 4.041976 0.000000 6.877388 3.848247 1.104042 2.182654 2.738003 2.150262 4.179159 3.415456 3.336676 2.642378 4.932787 2.743095 4.629716 5.110271 4.495148 3.977559 5.065946 4.086759 3.932714 4.809858 5.265323 1.774437 0.000000 6.504668 2.409412 2.672342 2.150920 3.447828 3.212812 3.932337 1.094985 3.485554 4.680596 3.438075 4.276437 2.190662 5.366771 4.688227 5.906232 6.209380 5.288407 3.249706 5.466635 4.639534 2.466864 3.707342 0.000000 5.731994 5.650447 2.703738 2.781072 2.196718 3.460516 3.485003 4.171854 4.867937 1.094049 4.690694 3.259294 4.954100 3.899173 5.786243 2.146814 3.435713 4.533809 5.730645 5.668155 7.105855 3.593771 1.969834 4.874378 0.000000 2.649221 6.738821 5.490672 3.959137 3.487016 6.221938 2.181449 3.446584 7.125373 4.667923 1.093717 6.435351 2.170170 2.747669 8.072327 4.922417 4.134989 7.454353 7.437507 8.223951 8.894571 5.904833 6.010408 4.349589 5.634906 0.000000 6.586078 5.111697 2.688649 3.035229 3.074479 2.170064 4.235671 4.137289 3.440425 2.812702 5.082853 1.095526 5.040801 4.913939 3.893710 3.792944 4.766889 2.166297 4.751173 3.430332 6.017639 3.748424 2.619739 4.603230 2.442549 6.039672 0.000000 5.111306 4.842858 4.700520 3.447723 3.952478 5.293029 3.443620 2.182897 5.756112 5.389297 2.161920 5.952461 1.095425 4.672599 6.755251 6.202641 5.913064 6.902992 5.676447 7.271426 6.987844 4.753444 5.567522 2.513958 6.032763 2.504714 5.983985 0.000000 10.517280 3.901236 4.803145 5.745094 6.873788 3.459161 7.899982 5.847475 2.183321 7.307131 7.935660 3.892738 7.006939 9.083395 1.094546 8.566085 9.399555 3.418857 2.688809 2.158354 2.551279 4.848272 5.428749 5.266117 6.834692 8.873879 4.988214 7.343605 0.000000 4.944381 8.013372 5.091458 4.697950 3.464517 5.771775 3.958331 5.912971 7.205087 2.165327 5.389053 5.234097 6.203399 3.411015 7.979759 1.094987 2.180731 6.272782 8.145902 7.596162 9.547139 5.969810 4.429775 6.836196 2.473529 5.998685 4.180417 7.281166 9.063628 0.000000 2.873822 9.047296 6.394942 5.416484 3.969036 7.142491 3.473750 6.206184 8.537751 3.444034 4.677446 6.674546 5.904108 2.162916 9.344417 2.198238 1.093382 7.683282 9.381321 8.982259 10.883034 7.222674 6.075558 7.282511 4.335781 4.828329 5.666824 6.830472 10.407918 2.518233 0.000000 8.440085 6.242886 4.703954 5.202807 5.416505 3.461517 6.361387 5.971885 3.941625 5.233370 6.992352 2.174554 6.821127 6.976097 3.428712 5.992058 6.841020 1.095669 5.444517 2.182223 6.287932 5.581890 4.805697 6.186522 4.853776 7.842574 2.490704 7.575338 4.327841 6.218527 7.601683 0.000000 10.264360 5.788596 5.493972 6.258453 6.965837 3.961454 7.940177 6.661923 3.464051 7.102396 8.232943 3.438668 7.655665 8.847260 2.174498 8.111487 8.948043 2.184807 4.682295 1.095083 4.954501 5.998564 5.878942 6.454510 6.648645 9.110617 4.339184 8.164800 2.485613 8.451210 9.818808 2.523644 0.000000 11.143552 3.037352 5.266285 6.148586 7.515996 4.427874 8.455855 5.885730 3.022554 8.195289 8.220914 5.406384 7.032220 9.800201 2.981190 9.557074 10.307261 5.381612 2.180382 4.326191 1.107116 4.834916 6.044163 4.979695 7.786960 9.127500 6.441727 7.129145 2.285168 10.173492 11.379719 6.400488 4.760279 0.000000 11.359114 3.240488 4.877368 6.108318 7.400684 4.095530 8.563729 6.218356 2.826833 7.801133 8.602476 5.052870 7.544858 9.826643 2.898041 9.162487 10.114707 5.101618 2.199557 4.170193 1.103594 4.431116 5.373209 5.446086 7.182397 9.610493 6.043951 7.860996 2.448583 9.622374 11.168043 6.112167 4.683153 1.785688 0.000000 11.222057 2.508354 5.045133 6.040916 7.454814 4.675213 8.462209 5.820461 3.503340 8.101516 8.262998 5.910165 7.049555 9.823969 4.031694 9.496414 10.300978 6.234815 2.148086 5.428648 1.100817 4.299049 5.714061 4.862778 7.634158 9.207800 6.823977 7.175087 3.642757 10.091637 11.387090 7.312476 6.055074 1.784135 1.805635 0.000000 C19H15ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.65569999999985 AuxInfo=1/0/N:21,18,20,13,16,12,8,15,10,11,17,3,19,6,4,9,5,7,14,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:36ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s4;s6;s5;s7;s6;s8s11;s1s7;s9;s10;s14s16;s12;s2s9;s15s18;s19;s3;s3;s8;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5980684 0.1461608 0.1307146 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= 12880 NPrTT= 65465 LenC2= 11224 LenP2D= 36014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1266.80652177960 -1266.82910620398 -0.022584424381 -1267.01913829230 -0.190032088315 -1266.27525254970 0.743885742595 -1267.07831038401 -0.803057834309 -1267.14407331112 -0.065762927113 -1267.14895712423 -0.004883813110 -1267.14923175513 -0.000274630898 -1267.14936828129 -0.000136526161 -1267.14938521742 -0.000016936133 -1267.14930997966 0.000075237768 -1267.14930984971 0.000000129944 -1267.14931043288 -0.000000583168 -1267.14931068732 -0.000000254442 -1267.14931076348 -0.000000076157 -1267.14931076558 -0.000000002098 -1267.14931076574 -0.000000000166 -1267.14931076580 -0.000000000057 -1267.14931076579 0.000000000011 -1267.14931077 19 1.261658907216e+03 -6.198700247676e+03 2.055144446849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408897. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.24D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.43D+02 1.99D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.09D-01 1.02D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.47D-04 1.59D-03. 86 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 7.75D-08 2.11D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.02D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.81D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.441 20.483 221.423 1.675 12.778 141.447 526.418 60.536 498.029 -0.374 43.823 279.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3405.300S 2018-04-20T14:25:55.000+02:00 -100.70062 -18.76204 -10.00119 -9.96624 -9.93734 -9.93180 -9.92846 -9.92705 -9.92537 -9.92413 -9.92104 -9.92032 -9.91839 -9.91725 -9.91619 -9.91318 -9.90629 -9.90626 -9.90550 -9.90521 -9.89869 -9.17967 -7.00525 -6.99179 -6.99145 -0.95632 -0.81447 -0.79714 -0.77511 -0.74670 -0.72524 -0.71302 -0.68970 -0.67883 -0.66946 -0.65652 -0.62228 -0.57831 -0.56703 -0.56253 -0.55035 -0.51575 -0.50152 -0.46686 -0.46299 -0.45408 -0.44972 -0.43302 -0.41890 -0.41000 -0.40353 -0.40296 -0.39168 -0.38793 -0.38304 -0.37777 -0.36927 -0.36003 -0.35870 -0.35301 -0.34171 -0.34070 -0.33484 -0.32646 -0.31533 -0.31465 -0.30117 -0.30016 -0.29733 -0.28611 -0.26555 -0.24338 -0.24267 -0.23332 -0.22725 -0.20798 -0.19313 -0.10055 -0.07595 -0.05542 -0.04593 -0.02055 -0.01395 -0.01114 0.04208 0.07558 0.07830 0.09262 0.09668 0.10886 0.11566 0.11894 0.12187 0.12857 0.12910 0.13410 0.14623 0.14779 0.14930 0.15652 0.16258 0.16665 0.17232 0.18065 0.19402 0.20133 0.20480 0.21614 0.21854 0.21945 0.22570 0.22978 0.23850 0.25094 0.25647 0.25724 0.26268 0.27302 0.27710 0.28025 0.29551 0.29883 0.30726 0.31035 0.31684 0.32447 0.32674 0.33451 0.34208 0.34364 0.34914 0.35171 0.35844 0.35919 0.36655 0.37316 0.37504 0.37928 0.38215 0.38636 0.38866 0.39252 0.39929 0.40380 0.40596 0.41223 0.41594 0.42154 0.42596 0.43318 0.44490 0.45171 0.46017 0.46493 0.47607 0.49094 0.49744 0.50149 0.51631 0.51992 0.53684 0.54406 0.56770 0.57541 0.58570 0.59379 0.59896 0.61030 0.61962 0.63166 0.63761 0.64838 0.65439 0.67998 0.68652 0.70415 0.70592 0.70894 0.72052 0.73294 0.75064 0.76672 0.79041 0.80852 0.82277 0.83607 0.87756 0.88632 0.90186 0.90350 0.91879 0.92914 0.94370 0.95723 0.97600 0.98275 1.00429 1.00971 1.02882 1.03790 1.04884 1.05906 1.08624 1.08820 1.10509 1.13430 1.14866 1.15775 1.17856 1.19466 1.20179 1.21238 1.23595 1.24350 1.28104 1.31578 1.35898 1.38576 1.41145 1.44682 1.47556 1.49107 1.68583 5.88203 5.91754 5.94169 8.84853 22.25712 22.34442 22.48327 22.50464 22.55612 22.56468 22.58219 22.59583 22.61376 22.61805 22.65630 22.66756 22.67492 22.69034 22.70171 22.72322 22.76487 22.77830 22.80011 41.53997 217.75480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.060632 -0.243078 -0.752848 0.383285 0.191296 0.434961 0.496642 -0.411703 0.101412 -0.405976 -0.444879 -0.375431 -0.233826 -0.346518 -0.320149 -0.275173 -0.260515 -0.233305 0.100329 -0.267463 -0.782553 0.281948 0.220805 0.288366 0.232908 0.260457 0.254740 0.228453 0.239362 0.232172 0.257180 0.233546 0.234439 0.236560 0.243432 0.261754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O C C C C C C C C C C C C C C C C C C C -0.060632 -0.243078 -0.250095 0.383285 0.191296 0.434961 0.496642 -0.123337 0.101412 -0.173067 -0.184422 -0.120691 -0.005373 -0.346518 -0.080787 -0.043000 -0.003336 0.000241 0.100329 -0.033024 -0.040806 0.00000 -1.52928992e+00 1.19155792e+00 -7.65091660e-02 2.98440970e+02 2.04834649e+01 2.21422567e+02 1.67493966e+00 1.27777221e+01 1.41447443e+02 -5.2887 -0.0007 0.0010 0.0017 1.5991 8.5383 25.8711 37.2444 40.6211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7490 37.1955 40.5604 67.4703 86.8443 115.9431 144.6129 148.9372 177.0338 189.6834 201.4872 228.7908 258.9632 264.6792 357.3000 369.0171 392.6219 412.9626 449.7018 455.5307 468.4984 471.5446 492.5354 506.4348 526.5628 562.1371 579.4902 586.8010 600.1977 610.8611 666.8873 698.5893 742.9073 750.8923 768.7708 777.6600 786.7244 800.3962 808.1471 842.7171 852.8674 884.9690 899.8189 914.0655 949.0017 951.2345 962.0497 971.8901 997.7006 1001.0849 1018.4423 1026.4611 1042.4874 1064.3872 1067.2809 1092.0431 1122.7040 1168.3076 1175.6307 1183.1114 1186.5112 1195.2761 1208.4883 1243.6491 1251.3552 1256.8252 1289.8744 1318.7983 1365.9817 1369.3861 1378.5459 1383.9320 1404.3517 1422.4494 1429.7592 1448.0520 1452.3056 1460.7087 1475.4536 1479.8664 1507.9272 1564.7002 1578.5804 1590.5117 1594.5718 1607.9753 1623.5264 2987.2654 3028.8066 3076.7988 3105.4789 3124.6913 3129.8086 3135.6324 3136.9287 3141.5439 3153.5400 3154.0699 3158.1451 3168.6946 3169.9448 3174.8217 4.8728 6.3683 4.9625 5.9243 5.3865 4.1233 5.4913 1.1100 4.2340 4.6079 7.4430 5.0491 4.1171 4.6431 5.5095 8.7310 3.4615 2.4624 4.5793 3.7595 3.3886 3.1074 4.2236 6.8691 5.5279 4.2355 3.6963 4.3641 3.1826 4.0431 4.9719 3.8424 1.5552 4.1479 1.4592 3.7433 5.1156 1.9302 2.2762 2.7351 3.3548 1.5173 1.4318 1.9491 1.7567 1.7099 1.3979 1.3370 1.3470 1.3527 1.8314 3.7623 3.2053 2.3480 2.2069 2.2605 1.9320 1.3414 1.1946 1.3791 1.1270 2.0865 1.5324 1.9313 2.0535 3.4848 1.5005 1.3933 2.4562 1.2460 5.4039 3.2955 3.2953 3.0383 2.0408 1.1242 2.4204 1.0589 1.8111 1.3471 3.7686 5.3658 7.7908 7.3121 5.7085 5.8272 6.8154 1.0385 1.0645 1.0946 1.0951 1.1005 1.0854 1.0871 1.0857 1.0890 1.0941 1.0928 1.0931 1.1003 1.0979 1.0976 0.0019 0.0052 0.0048 0.0159 0.0239 0.0327 0.0677 0.0145 0.0782 0.0977 0.1780 0.1557 0.1627 0.1916 0.4144 0.7005 0.3144 0.2474 0.5456 0.4596 0.4382 0.4071 0.6037 1.0380 0.9030 0.7886 0.7313 0.8854 0.6755 0.8889 1.3028 1.1048 0.5057 1.3780 0.5081 1.3338 1.8655 0.7286 0.8759 1.1444 1.4378 0.7001 0.6831 0.9595 0.9322 0.9116 0.7623 0.7441 0.7900 0.7987 1.1192 2.3356 2.0524 1.5673 1.4811 1.5883 1.4348 1.0788 0.9728 1.1374 0.9348 1.7563 1.3186 1.7599 1.8946 3.2432 1.4709 1.4278 2.7002 1.3766 6.0506 3.7188 3.8291 3.6221 2.4580 1.3889 3.0078 1.3311 2.3230 1.7382 5.0488 7.7402 11.4385 10.8985 8.5519 8.8771 10.5842 5.4601 5.7533 6.1055 6.2226 6.3306 6.2643 6.2975 6.2947 6.3324 6.4108 6.4054 6.4236 6.5089 6.5000 6.5185 0.3018 0.5228 1.7844 4.4785 0.1147 0.0171 1.6469 0.8018 1.7678 1.9131 1.6689 2.3321 4.0447 4.4816 2.1973 3.9976 2.0740 1.3876 2.1256 3.7567 0.6164 2.1088 3.0459 0.1392 0.5571 7.1139 21.2470 3.9571 7.0989 17.6412 10.8143 7.0008 4.6105 10.9470 54.2002 19.4587 20.9785 70.6450 40.6436 10.9210 5.9057 2.6606 1.2211 17.7148 12.0753 15.6194 1.0228 0.6430 0.4484 2.5580 3.9619 25.8256 5.6103 9.8570 9.3900 4.2810 4.1604 4.8812 2.4418 3.7607 3.4932 1.9018 2.9389 10.9021 16.0093 175.4477 2.0989 17.1420 33.2699 68.3799 5.0528 7.3573 33.3737 6.0596 6.5623 30.7651 1.3948 18.2854 23.1508 42.2534 36.8049 63.5707 4.7500 109.4103 6.6362 23.5719 1.1548 3.1072 19.8625 11.1378 5.1976 12.6724 0.9510 9.2134 4.5337 4.4758 21.4975 2.6195 18.9309 25.3067 14.7477 7.2181 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.02 0.11 -0.02 -0.01 -0.02 0.01 0.00 -0.09 0.01 0.03 -0.11 0.02 0.01 -0.05 -0.02 -0.02 -0.07 0.04 0.01 -0.02 0.01 0.06 -0.16 -0.05 0.00 0.03 0.01 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