Gaussian 09 GINC-KIMIK2067 CBGUSER 000299011 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 283.64439999999985 0 1 AuxInfo=1/0/N:18,19,16,20,12,14,13,15,10,21,7,9,5,6,8,17,4,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:32ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s5;s2s3s8;s6;s7;s8;s9;s10s15;s1s9;s12;s14s18;s13;s17s20;s4;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9869.inp" -scrdir="/scratch/" chk=000299011.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299011 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 35 16 16 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 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 17 4 11 11 5 6 22 7 10 8 12 9 13 11 14 15 17 16 23 18 24 20 25 19 26 16 27 28 21 19 29 30 21 31 32 1.7269 1.4765 1.4116 1.1974 1.5064 1.5161 1.115 1.4379 1.3766 1.4149 1.3839 1.4235 1.4325 1.4831 1.3861 1.4297 1.4316 1.4219 1.0943 1.4084 1.0888 1.3725 1.0898 1.4066 1.0908 1.3723 1.0915 1.0903 1.3721 1.3963 1.0914 1.09 1.4229 1.0903 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 11 7 7 15 5 5 16 2 2 3 6 6 18 7 7 20 8 8 19 9 9 16 10 10 15 1 1 9 12 12 19 14 14 18 13 13 21 17 17 20 2 4 4 4 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 11 5 6 22 6 22 22 7 10 10 8 12 12 9 13 13 11 14 14 15 17 17 16 23 23 3 8 8 18 24 24 20 25 25 19 26 26 16 27 27 15 28 28 9 21 21 19 29 29 18 30 30 21 31 31 20 32 32 110.9719 108.8652 104.1049 103.5254 113.6805 112.6303 113.0527 119.5546 120.0606 120.3847 108.7711 130.4148 120.8141 118.4904 122.4381 119.071 108.7589 121.4427 129.7974 119.7192 117.6635 122.6167 120.6423 120.2904 119.0631 118.4444 107.3886 134.1669 117.8857 121.5608 120.5487 121.0968 119.079 119.8195 117.8178 121.0035 121.1786 120.3257 119.5704 120.1034 120.4221 118.6713 120.9066 118.9273 118.3917 122.681 121.2824 119.0587 119.6587 120.7555 119.3727 119.8715 120.5421 120.9586 118.4989 118.9378 121.5273 119.5343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 2 2 6 6 22 22 2 2 5 5 22 22 4 4 10 10 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 11 11 7 7 17 17 7 7 15 15 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 1 1 9 9 12 12 29 29 13 13 31 31 2 2 2 2 2 4 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 16 16 16 16 21 21 21 21 19 19 19 19 21 21 21 21 5 6 22 3 8 7 10 7 10 7 10 8 12 8 12 8 12 9 13 9 13 16 23 16 23 11 14 11 14 18 24 18 24 15 17 15 17 20 25 20 25 2 3 2 3 19 26 19 26 16 27 16 27 1 21 1 21 15 28 15 28 19 29 19 29 21 31 21 31 18 30 18 30 10 28 10 28 20 32 20 32 14 30 14 30 17 32 17 32 121.8262 0.2595 -118.1461 -179.8887 0.152 156.3422 -23.7723 -88.1226 91.763 42.1238 -137.9906 -0.5942 179.3725 -118.9045 61.0623 111.0601 -68.9731 178.4158 -1.85 -1.4694 178.2648 -179.0172 1.7245 0.8675 -178.3909 0.7056 -179.6092 -179.2649 0.4203 179.5989 -1.1918 -0.4377 178.7715 1.0321 -179.2539 -178.7112 1.0028 179.5416 -1.2524 -0.7257 178.4803 -0.5401 179.5097 179.8095 -0.1407 -0.066 179.9783 179.5461 -0.4096 0.0026 179.7456 -179.6967 0.0463 179.4427 -0.5559 -0.8521 179.1493 0.2025 -179.837 179.4699 -0.5696 0.123 179.9572 -179.0946 0.7396 -0.0521 179.7445 -179.2522 0.5444 -0.2497 179.9384 179.7059 -0.106 -0.6379 179.4026 179.6205 -0.3391 179.7936 0.0668 -0.2079 -179.9346 0.2253 -179.9637 -179.6079 0.203 0.5209 -179.7468 -179.2807 0.4516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 10267 LenP2D= 33591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.92D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00791 0.00863 0.01343 0.01449 0.01487 0.01692 0.01704 0.01758 0.01834 0.01942 0.01971 0.01991 0.02034 0.02034 0.02070 0.02073 0.02100 0.02104 0.02122 0.02138 0.02159 0.02170 0.02186 0.02252 0.02274 0.02574 0.04544 0.05620 0.06267 0.08930 0.13420 0.15395 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16011 0.16015 0.16419 0.18735 0.21559 0.22015 0.22099 0.22145 0.22900 0.23487 0.23917 0.24272 0.24891 0.25006 0.25059 0.25365 0.26906 0.28079 0.30511 0.32096 0.32940 0.33315 0.34095 0.34539 0.34649 0.34694 0.34722 0.34776 0.34782 0.34802 0.34818 0.34908 0.35057 0.36968 0.38345 0.38807 0.39186 0.39873 0.40777 0.41449 0.41670 0.42015 0.42888 0.44680 0.45568 0.46945 0.48038 0.48386 0.48726 0.49707 0.50390 0.93126 RFO step: Lambda=-1.83530772D-07. 1 2 3 0.00180265 0.00000114 0.00000000 0.00000076 0.00000053 0.00000053 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 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 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 3.45782 2.82393 2.71282 2.34592 2.88405 2.89252 2.08965 2.73036 2.64129 2.66706 2.65901 2.75318 2.71626 2.80507 2.66335 2.70511 2.71189 2.69506 2.06676 2.67704 2.06783 2.63666 2.06846 2.66845 2.06872 2.63486 2.06678 2.06904 2.62849 2.68321 2.07041 2.06933 2.69846 2.06888 2.06588 1.92794 1.92838 1.81339 1.83775 2.00721 1.93008 1.93627 2.09531 2.08929 2.09845 1.89899 2.28276 2.10141 2.06585 2.14408 2.07325 1.91551 2.13011 2.23748 2.08877 2.04927 2.14514 2.10935 2.08119 2.09235 2.12623 1.86805 2.28888 2.06004 2.12080 2.10223 2.11529 2.09731 2.07048 2.05552 2.09898 2.12868 2.09948 2.07601 2.10767 2.10439 2.08325 2.09554 2.08302 2.05127 2.14890 2.11793 2.08267 2.08258 2.10128 2.09506 2.08683 2.10657 2.09982 2.07679 2.07303 2.10436 2.10578 2.20193 0.03998 -1.99687 3.11753 -0.03036 2.71198 -0.44749 -1.52552 1.59819 0.68431 -2.47517 -0.03505 3.09958 -2.14485 0.98978 1.93167 -1.21688 3.11121 -0.03446 -0.01240 3.12511 -3.11101 0.05702 0.01267 -3.10249 0.01825 -3.13576 -3.11723 0.01195 3.13808 -0.02004 -0.01115 3.11391 0.00247 3.14145 -3.13522 0.00377 -3.13348 -0.00728 0.00402 3.13022 0.00704 3.14152 -3.12116 0.01332 -0.00330 3.14118 3.12342 -0.01528 0.00740 -3.14123 -3.13144 0.00312 3.13717 -0.00622 -0.00712 3.13268 -0.00261 -3.13972 3.11239 -0.02472 0.00234 3.13955 -3.12291 0.01430 -0.00976 3.12990 -3.13619 0.00346 -0.00561 -3.14115 3.13304 -0.00250 -0.00751 3.12957 3.14124 -0.00486 3.14061 0.00284 0.00078 -3.13699 0.00615 -3.14148 -3.13106 0.00450 0.00734 -3.13808 -3.13234 0.00543 0.00008 0.00006 -0.00001 -0.00007 0.00005 0.00006 0.00001 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00005 0.00000 0.00006 -0.00004 0.00001 -0.00006 0.00009 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00007 -0.00001 0.00006 0.00004 0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00015 0.00001 -0.00003 -0.00006 -0.00004 0.00000 -0.00005 -0.00004 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-0.00012 0.00071 0.00056 0.00018 -0.00007 -0.00052 -0.00078 0.00008 -0.00002 0.00009 -0.00001 -0.00009 0.00003 -0.00010 0.00002 0.00018 -0.00006 0.00034 0.00010 -0.00015 -0.00023 -0.00031 -0.00040 -0.00020 -0.00014 0.00006 0.00012 -0.00005 -0.00001 0.00005 0.00009 0.00013 0.00003 0.00039 0.00028 0.00003 0.00003 -0.00010 -0.00010 -0.00010 -0.00016 0.00014 0.00008 -0.00023 -0.00003 -0.00015 0.00006 0.00004 0.00004 0.00000 0.00000 0.00021 0.00000 0.00031 0.00010 3.45814 2.82415 2.71275 2.34579 2.88409 2.89261 2.08967 2.73026 2.64135 2.66711 2.65900 2.75318 2.71622 2.80518 2.66329 2.70511 2.71187 2.69512 2.06671 2.67704 2.06783 2.63666 2.06851 2.66843 2.06876 2.63486 2.06679 2.06905 2.62846 2.68323 2.07041 2.06933 2.69849 2.06888 2.06589 1.92804 1.92849 1.81326 1.83766 2.00750 1.92991 1.93623 2.09509 2.08965 2.09832 1.89906 2.28270 2.10140 2.06598 2.14388 2.07331 1.91551 2.13010 2.23750 2.08875 2.04917 2.14526 2.10938 2.08125 2.09227 2.12634 1.86802 2.28881 2.06006 2.12079 2.10222 2.11530 2.09718 2.07060 2.05555 2.09904 2.12859 2.09942 2.07603 2.10771 2.10442 2.08319 2.09557 2.08296 2.05121 2.14902 2.11790 2.08267 2.08260 2.10129 2.09500 2.08689 2.10656 2.09986 2.07677 2.07298 2.10443 2.10577 2.20254 0.04028 -1.99644 3.11738 -0.03060 2.71021 -0.44889 -1.52719 1.59688 0.68268 -2.47643 -0.03529 3.09936 -2.14530 0.98935 1.93124 -1.21729 3.11126 -0.03512 -0.01274 3.12408 -3.11096 0.05681 0.01309 -3.10233 0.01836 -3.13566 -3.11714 0.01203 3.13805 -0.02017 -0.01116 3.11381 0.00250 3.14134 -3.13451 0.00433 -3.13329 -0.00735 0.00350 3.12944 0.00711 3.14151 -3.12108 0.01332 -0.00339 3.14122 3.12332 -0.01526 0.00758 -3.14129 -3.13110 0.00322 3.13702 -0.00646 -0.00743 3.13228 -0.00281 -3.13986 3.11244 -0.02461 0.00229 3.13954 -3.12286 0.01439 -0.00963 3.12992 -3.13581 0.00375 -0.00558 -3.14112 3.13294 -0.00260 -0.00761 3.12941 3.14139 -0.00478 3.14037 0.00281 0.00063 -3.13693 0.00619 -3.14143 -3.13106 0.00450 0.00755 -3.13808 -3.13203 0.00553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.007418 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.033323e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 17 4 11 11 5 6 22 7 10 8 12 9 13 11 14 15 17 16 23 18 24 20 25 19 26 16 27 28 21 19 29 30 21 31 32 1.8298 1.4944 1.4356 1.2414 1.5262 1.5307 1.1058 1.4448 1.3977 1.4113 1.4071 1.4569 1.4374 1.4844 1.4094 1.4315 1.4351 1.4262 1.0937 1.4166 1.0942 1.3953 1.0946 1.4121 1.0947 1.3943 1.0937 1.0949 1.3909 1.4199 1.0956 1.095 1.428 1.0948 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 11 7 7 15 5 5 16 2 2 3 6 6 18 7 7 20 8 8 19 9 9 16 10 10 15 1 1 9 12 12 19 14 14 18 13 13 21 17 17 20 2 4 4 4 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 11 5 6 22 6 22 22 7 10 10 8 12 12 9 13 13 11 14 14 15 17 17 16 23 23 3 8 8 18 24 24 20 25 25 19 26 26 16 27 27 15 28 28 9 21 21 19 29 29 18 30 30 21 31 31 20 32 32 110.4626 110.488 103.8997 105.2953 115.0047 110.5852 110.9399 120.0526 119.7074 120.2321 108.8044 130.7924 120.402 118.3643 122.8468 118.7885 109.7507 122.0464 128.1984 119.6777 117.4147 122.9074 120.8566 119.2434 119.8826 121.824 107.0317 131.1432 118.0316 121.5128 120.4488 121.1975 120.1672 118.6296 117.7729 120.2627 121.9642 120.2914 118.9466 120.7607 120.5725 119.3613 120.0657 119.3481 117.5289 123.1229 121.3484 119.3284 119.3228 120.3946 120.038 119.5665 120.6977 120.3111 118.9911 118.7761 120.571 120.6525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 2 2 6 6 22 22 2 2 5 5 22 22 4 4 10 10 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 11 11 7 7 17 17 7 7 15 15 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 1 1 9 9 12 12 29 29 13 13 31 2 2 2 2 2 4 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 4 4 4 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 16 16 16 16 21 21 21 21 19 19 19 19 21 21 21 5 6 22 3 8 7 10 7 10 7 10 8 12 8 12 8 12 9 13 9 13 16 23 16 23 11 14 11 14 18 24 18 24 15 17 15 17 20 25 20 25 2 3 2 3 19 26 19 26 16 27 16 27 1 21 1 21 15 28 15 28 19 29 19 29 21 31 21 31 18 30 18 30 10 28 10 28 20 32 20 32 14 30 14 30 17 32 17 126.161 2.2908 -114.4122 178.6213 -1.7394 155.385 -25.6394 -87.406 91.5696 39.2079 -141.8166 -2.0084 177.5926 -122.891 56.71 110.6767 -69.7223 178.2595 -1.9743 -0.7107 179.0555 -178.2476 3.2667 0.7261 -177.7595 1.0457 -179.6658 -178.6041 0.6845 179.799 -1.1479 -0.639 178.4141 0.1413 179.9921 -179.6346 0.2162 -179.535 -0.4169 0.2302 179.3484 0.4031 179.996 -178.8296 0.7634 -0.189 179.9766 178.959 -0.8755 0.4239 -179.979 -179.4183 0.1787 179.7465 -0.3565 -0.4078 179.4891 -0.1495 -179.8926 178.3265 -1.4166 0.1342 179.8831 -178.9294 0.8195 -0.5593 179.3298 -179.6906 0.1984 -0.3215 -179.9744 179.51 -0.143 -0.4303 179.311 179.9801 -0.2786 179.9435 0.1625 0.0448 -179.7363 0.3521 -179.9933 -179.3967 0.2579 0.4206 -179.7985 -179.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.64439999999985 AuxInfo=1/0/N:18,19,16,20,12,14,13,15,10,21,7,9,5,6,8,17,4,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:32ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s5;s2s3s8;s6;s7;s8;s9;s10s15;s1s9;s12;s14s18;s13;s17s20;s4;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.567428 0.000000 9.556705 2.244213 0.000000 6.543894 1.476511 3.494915 0.000000 5.182498 2.426425 4.447620 1.506361 0.000000 7.208900 2.360044 3.538446 1.516129 2.530280 0.000000 4.032009 3.737766 5.833980 2.544336 1.437944 3.369990 0.000000 8.396686 2.333136 2.471459 2.383558 3.481746 1.414948 4.593174 0.000000 2.724575 4.854590 6.866137 3.839204 2.459041 4.611063 1.423510 5.756352 0.000000 5.329983 2.733415 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2.197519 8.352761 9.282456 5.190073 5.353953 5.059882 6.501511 0.000000 2.655843 6.150120 8.029263 5.471525 3.945912 6.251786 3.483560 7.181201 2.181923 3.446225 7.152729 6.500700 4.670303 8.230109 1.093693 2.167981 2.751651 7.630473 8.421211 4.925249 4.139124 5.972112 4.344449 6.068695 5.638127 9.029361 0.000000 5.114777 4.822127 6.230058 4.711283 3.438303 5.476846 3.951547 5.958671 3.445224 2.182650 5.617936 6.131969 5.388322 6.991132 2.161601 1.094887 4.674957 7.128229 7.515711 6.201760 5.913336 5.503863 2.508020 6.130758 6.033135 7.565546 2.502230 0.000000 8.621511 5.774744 6.331509 4.826847 5.398857 3.415196 5.597337 3.882859 6.560295 6.188028 5.351367 2.174318 5.351974 3.443337 7.216826 7.053885 7.150146 1.095614 2.177194 6.091987 6.969933 5.196599 6.413562 2.507868 4.931308 4.362412 8.072742 7.817235 0.000000 10.439438 5.755094 5.325221 5.418844 6.312435 3.911613 7.010182 3.415622 8.067367 6.805224 4.763340 3.456933 7.037046 2.177421 8.436848 7.872358 8.956479 2.179367 1.095040 8.055171 8.975896 5.947983 6.616659 4.356053 6.490547 2.539840 9.354142 8.431949 2.496785 0.000000 4.943284 6.417210 8.553369 5.023609 4.692838 5.440469 3.460889 6.822797 3.957653 5.911620 7.356751 5.028208 2.165000 7.731443 5.389037 6.202497 3.412559 6.183634 7.438511 1.094803 2.180159 4.498605 6.836111 4.071382 2.472318 8.785233 6.001460 7.279995 6.275615 8.331853 0.000000 2.874602 7.657389 9.891667 6.333795 5.406463 6.892420 3.962042 8.280637 3.471611 6.206593 8.716009 6.512815 3.443489 9.236335 4.679425 5.905021 2.162546 7.673407 8.952574 2.196810 1.093218 6.105718 7.282145 5.517645 4.334549 10.289122 4.834214 6.831927 7.713285 9.842937 2.516005 0.000000 0.6029820 0.1597737 0.1423152 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= 228 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 10200 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1301.51862636036 -1301.50128179463 0.017344565730 -1301.71906127124 -0.217779476611 -1301.71700489624 0.002056374999 -1301.83105396610 -0.114049069859 -1301.84605601241 -0.015002046307 -1301.84751985406 -0.001463841657 -1301.84791584353 -0.000395989462 -1301.84795343276 -0.000037589238 -1301.84805022550 -0.000096792737 -1301.84805563857 -0.000005413067 -1301.84805269625 0.000002942316 -1301.84805686812 -0.000004171866 -1301.84805700428 -0.000000136166 -1301.84805700865 -0.000000004371 -1301.84805700905 -0.000000000392 -1301.84805700904 0.000000000004 -1301.84805700907 -0.000000000023 -1301.84805701 18 1.297437863532e+03 -6.337783735976e+03 2.096072878639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52824532e-01 -1.94183455e+00 4.95996931e-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 17 8 8 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 -0.038711493 0.011320374 0.023070812 -0.010294995 0.000282222 -0.005616352 0.058517918 0.047692406 0.000406902 0.000846324 0.002076641 -0.011439945 -0.005811147 -0.010788628 -0.009065274 0.006199763 0.010019664 -0.007191155 0.010481184 -0.002847172 -0.006202626 -0.013339711 0.004704295 -0.007225659 -0.009632380 0.003988311 0.006310496 0.004541180 0.013680260 0.008892303 -0.035878821 -0.037469764 0.002366191 -0.006234774 -0.010154448 0.002771703 0.015596121 0.007257171 -0.000211828 0.012648774 -0.001115752 0.005734169 -0.015095969 -0.006115839 0.001979498 0.012800712 0.009163046 0.001910603 0.024054222 0.002108451 -0.008135892 -0.008818966 -0.010366525 0.001922805 0.013349896 0.001076078 0.004450206 -0.011959400 -0.010314604 -0.003010073 0.001065318 -0.013669637 -0.009614149 -0.001820131 -0.002158247 0.007404151 -0.000565568 -0.000721986 -0.001380365 -0.002938347 -0.001772069 -0.000148786 0.001481521 -0.002346480 -0.002202228 0.002309017 0.001661876 0.000108821 -0.001801679 -0.000482352 0.000275140 -0.000920798 0.002463511 0.001938782 -0.000095577 -0.002590260 0.001209357 0.002220024 -0.002067891 0.001828243 0.000568959 -0.002366177 -0.002106446 -0.002761179 -0.000146475 0.000970591 0.058517918 0.012493331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.86180479053 -1301.86187382488 -0.000069034353 -1301.86187218722 0.000001637664 -1301.86187427509 -0.000002087872 -1301.86187431734 -0.000000042246 -1301.86187433522 -0.000000017884 -1301.86187433621 -0.000000000990 -1301.86187433629 -0.000000000080 -1301.86187433629 -0.000000000004 -1301.86187433630 -0.000000000001 -1301.86187434 10 1.296391848303e+03 -6.286333713434e+03 2.070943115733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -100.713259 -18.811164 -18.767418 -10.034987 -9.992822 -9.980455 -9.949451 -9.945230 -9.944299 -9.942301 -9.939945 -9.938169 -9.937860 -9.936636 -9.934288 -9.932262 -9.931949 -9.929079 -9.922657 -9.921786 -9.921130 -9.192285 -7.017936 -7.004386 -7.004013 -1.009934 -0.948321 -0.830287 -0.812610 -0.792322 -0.762067 -0.738033 -0.720442 -0.706522 -0.695706 -0.675843 -0.648632 -0.599298 -0.584414 -0.581244 -0.567461 -0.543445 -0.525702 -0.488573 -0.486141 -0.470073 -0.462598 -0.455436 -0.440191 -0.437207 -0.416677 -0.412358 -0.407522 -0.402460 -0.395545 -0.384514 -0.378655 -0.375406 -0.371299 -0.355471 -0.346535 -0.345983 -0.334848 -0.327195 -0.320438 -0.318528 -0.314511 -0.300837 -0.278103 -0.267814 -0.256185 -0.254062 -0.250958 -0.243985 -0.235626 -0.210800 -0.098818 -0.091888 -0.068762 -0.061445 -0.029523 -0.025612 -0.010100 0.024361 0.040592 0.073691 0.080576 0.085371 0.096328 0.105329 0.111913 0.116866 0.117676 0.122394 0.129453 0.132553 0.138114 0.144718 0.156041 0.161281 0.182628 0.187142 0.190845 0.197635 0.203263 0.205929 0.209056 0.222252 0.228740 0.234533 0.245591 0.248611 0.256454 0.263160 0.270332 0.276926 0.277471 0.290417 0.296859 0.300191 0.306966 0.312549 0.321575 0.326414 0.336833 0.339112 0.348124 0.348773 0.350407 0.355994 0.358468 0.364488 0.366887 0.373068 0.376463 0.378745 0.385457 0.391094 0.397071 0.399176 0.402197 0.408027 0.414983 0.429688 0.434434 0.438622 0.452309 0.459168 0.460350 0.466139 0.486607 0.489701 0.505490 0.510677 0.512785 0.534743 0.549289 0.563337 0.576820 0.579873 0.588963 0.601974 0.610199 0.615657 0.622800 0.637590 0.649652 0.664553 0.674420 0.688772 0.692073 0.696273 0.705777 0.713457 0.728338 0.766676 0.789018 0.793945 0.809880 0.825477 0.855983 0.867992 0.879233 0.895656 0.910824 0.920946 0.921984 0.947931 0.957268 0.964281 0.973755 0.977701 1.005769 1.013792 1.026822 1.033995 1.041533 1.111336 1.122084 1.134460 1.165616 1.168682 1.205420 1.211501 1.221427 1.236274 1.265126 1.311807 1.321632 1.386906 1.432369 1.449655 1.460902 1.685639 1.776252 5.869812 5.905164 5.929142 8.837504 22.229989 22.329642 22.466152 22.472684 22.536673 22.543517 22.556937 22.572706 22.599645 22.619600 22.643160 22.655688 22.674819 22.683403 22.713348 22.749937 22.765321 22.786075 41.526392 41.551712 217.744074 137.016849 29.115682 29.116836 15.955757 15.957250 15.955070 15.952492 15.953578 15.953252 15.951484 15.953604 15.955940 15.954712 15.954434 15.956058 15.954536 15.955148 15.953881 15.954890 15.954221 15.954015 21.398132 20.479271 20.497463 20.497371 2.438940 2.705391 1.704806 1.587757 2.048517 1.806388 1.756920 1.706968 1.741130 1.649314 1.931504 1.704898 1.624589 1.557613 1.510552 1.532137 1.706034 1.426375 1.456751 1.179572 1.404338 1.533294 1.401730 1.420394 1.368607 1.385171 1.319208 1.460652 1.488427 1.572866 1.393602 2.196461 1.155971 1.347894 1.420038 1.485861 1.239452 1.416564 1.836622 1.504381 1.636665 1.864647 1.340223 2.377009 2.000537 1.283101 1.764346 1.492205 1.199787 2.402172 1.405618 1.706968 1.527778 1.421316 1.464412 1.650608 2.640180 1.934916 1.732445 2.229681 1.409450 1.304306 1.656100 1.446999 1.535952 1.430186 1.539951 1.369669 1.252876 1.602673 1.441361 1.452926 1.316875 1.584806 1.359450 1.064631 1.537447 1.499670 1.421116 1.507184 1.166815 1.560685 1.426098 1.508485 1.301043 1.321925 1.468320 1.571545 1.410002 1.490695 1.741416 1.453781 1.460983 1.357955 2.059291 1.880017 1.722562 1.732823 1.691314 1.621778 1.729551 1.969126 1.781672 1.616654 1.653070 1.508937 1.784302 1.878576 1.647750 1.908854 2.101400 1.948121 1.815666 1.581156 1.876652 1.762894 2.443229 1.955788 1.850968 1.892786 2.309649 1.873544 1.780779 1.937011 2.228457 1.861821 1.987732 2.265245 2.274473 2.037351 2.541590 1.814028 1.844407 2.371603 2.135359 2.326910 2.837338 2.426255 3.066638 2.572457 2.333821 2.419148 2.267913 2.814427 2.849539 2.697230 2.723108 2.893492 2.420506 2.642252 2.552526 2.253864 2.549303 2.497556 2.611379 2.627320 2.588369 2.764905 2.817436 2.932382 2.891269 2.878281 2.818090 2.912079 2.905805 2.951195 2.946074 2.957200 2.906090 2.914084 3.039332 3.107252 3.002385 2.650295 2.870022 2.920361 2.973318 2.840562 2.879579 3.020468 3.221895 3.177314 2.828403 2.774584 2.957793 2.886290 2.888576 2.972123 5.114260 5.351846 16.518262 16.577555 16.512410 34.880367 57.411681 57.406805 57.405614 57.404508 57.406634 57.404224 57.402507 57.406863 57.406052 57.401845 57.400654 57.397205 57.395804 57.401402 57.400639 57.390857 57.382562 57.384231 105.846055 105.839673 561.969505 1.296391848303D+03 PT3228.300S 2018-04-20T14:08:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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-0.80051 -1.65489 -0.45215 -1.20488 0.22798 -0.75402 1.10805 0.17561 2.50811 0.06070 1.26299 1.24846 -1.65096 -0.63547 -1.36440 -0.03564 -0.02387 0.00157 -0.07439 -0.05125 -0.24881 -0.05140 -0.05593 0.10005 -0.03633 0.00537 -0.04642 -0.03460 -0.07553 -0.08250 -0.03031 -0.03332 0.00013 -0.00718 -0.00887 0.10742 0.06105 0.04704 -0.01678 -0.01159 0.00259 -0.05058 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97475 1.00992 1.08966 0.92524 1.78793 1.80182 1.79774 0.22853 0.22743 0.22798 0.73397 0.91064 0.85639 0.68373 0.94394 0.87991 1.13248 0.85916 0.95553 0.92240 1.01059 1.13548 1.24337 0.20285 0.34949 0.43826 1.13254 0.85912 0.98058 0.84958 1.13612 1.14812 1.08735 0.30950 0.31256 0.38023 1.17438 0.81388 0.73452 0.70087 0.85262 0.76742 0.95125 0.01402 0.08499 0.21357 1.17435 0.81383 0.75254 0.40156 0.87188 0.89209 0.83110 -0.18022 0.00208 0.08328 1.17438 0.81378 0.75644 0.41567 0.89243 0.89863 0.80102 -0.10530 -0.04605 0.08500 1.17434 0.81374 0.74880 0.51193 0.89400 0.87881 0.83153 -0.12840 0.02809 0.06661 1.17430 0.81385 0.75010 0.48168 0.91909 0.87781 0.83478 -0.12159 0.02889 0.17699 1.17433 0.81379 0.75261 0.43469 0.88516 0.88603 0.84197 -0.32935 -0.02061 0.05911 1.17437 0.81399 0.75239 0.57304 0.92902 0.88360 0.80349 0.16174 0.13434 0.14904 1.17462 0.81383 0.80100 0.25533 0.79338 0.88837 0.76851 0.11616 0.13728 0.16555 1.17436 0.81401 0.75095 0.56396 0.93526 0.88557 0.80109 0.16640 0.10388 0.17353 1.17434 0.81399 0.74957 0.55456 0.92760 0.86894 0.82914 0.15334 0.12919 0.20205 1.17440 0.81400 0.75565 0.56128 0.93247 0.89024 0.78242 0.16410 0.11298 0.17373 1.17437 0.81399 0.75221 0.57068 0.93725 0.86078 0.81846 0.19186 0.12543 0.19023 1.17440 0.81410 0.75498 0.53339 0.90070 0.89035 0.81758 -0.02382 0.17073 0.19597 1.17449 0.81377 0.74224 0.73710 0.79284 0.90816 0.82805 -0.02453 0.18312 0.19185 1.17444 0.81411 0.75919 0.53003 0.89830 0.90552 0.78831 -0.01455 0.16929 0.19651 1.17442 0.81416 0.75645 0.53619 0.91344 0.88725 0.80206 0.07749 0.04890 0.20836 1.17440 0.81410 0.75370 0.53809 0.89668 0.88865 0.82319 -0.01198 0.19520 0.19602 1.17437 0.81408 0.75276 0.53240 0.92829 0.87169 0.82011 0.15120 0.08346 0.12639 0.51165 0.22488 0.51195 0.22097 0.51421 0.22145 0.51818 0.24354 0.51068 0.21801 0.51154 0.22444 0.51488 0.24983 0.51455 0.24938 0.51435 0.24657 0.51491 0.24764 0.51120 0.22787 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 Cl O O 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 -0.047427 -0.249604 -0.195696 -0.307523 0.357503 0.313985 0.180551 0.064100 0.502272 -0.375020 0.085973 -0.369012 -0.402720 -0.361284 -0.435262 -0.228380 -0.347093 -0.221154 -0.218721 -0.268052 -0.254749 0.263470 0.267072 0.264341 0.238277 0.271314 0.264025 0.235287 0.236070 0.239076 0.237451 0.260930 0.00000 -3.30025281e-01 -1.97638852e+00 4.87485268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8388 -5.0235 1.2391 5.2416 -136.2630 -122.8879 -126.6785 -12.7654 10.7388 8.7204 -7.6532 5.7219 1.9313 -12.7654 10.7388 8.7204 130.6203 -27.2526 -33.5933 -3.1191 -78.3502 21.2305 35.8670 -6.3474 18.7498 -15.5757 -7514.6058 -1673.1538 -760.0559 -186.2647 398.6116 -81.0576 40.0489 150.2346 10.5932 -1545.7085 -1360.3150 -380.0633 54.7809 138.5941 -31.9481 0 -1301.8618743 4.34E-9 2.911E-5 -5.6899787,4.2540948,1.4358839,-9.4907622,7.9840442,6.4834192 C01 [X(C18H11Cl1O2)] -0.3300253 -1.9763885 0.4874853 @ -0.000072542 0.000018011 0.000040839 0.000054369 -0.000003773 0.000008592 -0.000034260 -0.000067417 0.000021476 -0.000088007 -0.000084191 -0.000001806 0.000012563 -0.000022321 -0.000003440 0.000036209 0.000000054 -0.000003328 0.000009853 0.000003462 0.000054104 0.000036762 -0.000032955 0.000031787 -0.000004569 0.000013520 -0.000000591 -0.000016768 0.000040561 -0.000021031 0.000038270 0.000117904 -0.000054195 0.000002779 -0.000007138 0.000000700 -0.000002161 0.000018162 -0.000012685 -0.000030799 0.000008574 -0.000025367 -0.000002774 0.000009098 0.000009379 -0.000023318 -0.000007147 0.000010683 0.000085880 -0.000043654 -0.000063444 -0.000003471 -0.000004330 0.000006494 0.000005896 0.000010945 -0.000000269 0.000001312 0.000001533 0.000000170 -0.000007984 0.000012969 0.000016893 -0.000015360 -0.000004949 -0.000010611 -0.000021092 -0.000008873 0.000005445 0.000010906 0.000001704 0.000012016 0.000013260 0.000023833 -0.000024459 0.000016806 -0.000002989 0.000011563 -0.000002643 0.000001902 -0.000004023 0.000005633 0.000005668 0.000000977 -0.000004280 0.000002501 -0.000002610 0.000010220 0.000012374 -0.000003224 -0.000006383 -0.000003604 0.000003041 -0.000004307 -0.000009435 -0.000003078 283.64439999999985 AuxInfo=1/0/N:18,19,16,20,12,14,13,15,10,21,7,9,5,6,8,17,4,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:32ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s5;s2s3s8;s6;s7;s8;s9;s10s15;s1s9;s12;s14s18;s13;s17s20;s4;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000299011 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.64439999999985 0 1 AuxInfo=1/0/N:18,19,16,20,12,14,13,15,10,21,7,9,5,6,8,17,4,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:32ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s5;s2s3s8;s6;s7;s8;s9;s10s15;s1s9;s12;s14s18;s13;s17s20;s4;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10424.inp" -scrdir="/scratch/" chk=000299011-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299011 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 35 16 16 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 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000137 0.000040 0.005481 0.002039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.675631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.1369245046 240 560 240 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 283.64439999999985 AuxInfo=1/0/N:18,19,16,20,12,14,13,15,10,21,7,9,5,6,8,17,4,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:32ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s5;s2s3s8;s6;s7;s8;s9;s10s15;s1s9;s12;s14s18;s13;s17s20;s4;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.752596 0.000000 9.880738 2.341235 0.000000 6.704788 1.494361 3.584842 0.000000 5.315985 2.481699 4.620980 1.526174 0.000000 7.402282 2.382221 3.583262 1.530657 2.578174 0.000000 4.166312 3.794079 5.998251 2.573980 1.444845 3.423801 0.000000 8.617146 2.347874 2.483802 2.393220 3.553236 1.411348 4.660676 0.000000 2.825166 4.941766 7.083663 3.897643 2.492045 4.697857 1.456920 5.868245 0.000000 5.448497 2.808397 4.586555 2.529237 1.397707 3.421019 2.464708 4.017872 2.841760 0.000000 8.834550 1.435562 1.241405 2.407051 3.539059 2.368795 4.864138 1.484380 6.019774 3.736915 0.000000 7.279872 3.770538 4.866092 2.671519 3.318085 1.407089 3.678766 2.445768 4.844417 4.254808 3.702080 0.000000 4.639256 4.386374 6.574976 2.991243 2.531115 3.626672 1.437384 4.990831 2.491121 3.795689 5.383550 3.582465 0.000000 9.626334 3.722788 3.177424 3.744934 4.815983 2.467620 5.822606 1.409382 6.976646 5.212591 2.603295 2.871351 6.063151 0.000000 3.134352 5.091205 7.027434 4.377884 2.852224 5.194020 2.497391 6.136301 1.431482 2.449667 6.109381 5.521625 3.799295 7.229762 0.000000 4.525552 4.216640 5.921267 3.850518 2.456071 4.677138 2.856805 5.353813 2.450862 1.426163 5.135495 5.277011 4.293492 6.458392 1.394309 0.000000 1.829797 6.213154 8.407458 5.045123 3.787001 5.751502 2.471307 7.030742 1.435072 4.275946 7.299133 5.650614 2.809918 8.077544 2.518071 3.780981 0.000000 8.435760 4.734178 5.241513 3.904741 4.624662 2.420802 5.049801 2.787309 6.122800 5.381434 4.256896 1.416626 4.945094 2.457432 6.701217 6.381185 6.892358 0.000000 9.532223 4.721842 4.562190 4.325078 5.241899 2.816741 5.969563 2.415585 7.072928 5.789799 3.840350 2.473019 6.027915 1.412085 7.467515 6.903916 8.003183 1.419896 0.000000 4.100178 5.771663 7.969722 4.386434 3.802773 4.926363 2.467896 6.318455 2.862953 4.932287 6.775427 4.640320 1.395261 7.307246 4.294321 5.131375 2.426121 5.894916 7.110131 0.000000 2.763253 6.579800 8.811296 5.266877 4.313284 5.873146 2.868824 7.245984 2.485081 5.141233 7.641936 5.595274 2.453587 8.245299 3.799861 4.935876 1.390938 6.821186 8.045130 1.427964 0.000000 6.868941 2.080318 4.159401 1.105798 2.176867 2.185298 2.755225 3.081248 4.172393 3.364649 3.060576 3.087659 2.701500 4.370063 4.896625 4.577512 5.118648 4.353292 4.871221 4.030724 5.094468 0.000000 6.504539 2.416925 3.766784 2.714598 2.154828 3.488430 3.452912 3.684160 3.935088 1.093683 3.126896 4.534881 4.681132 4.842575 3.435100 2.187308 5.369212 5.503597 5.638817 5.906134 6.208921 3.648187 0.000000 6.494144 4.334354 5.768499 2.987678 3.277820 2.187887 3.185602 3.446159 4.266542 4.357931 4.555753 1.094248 2.850856 3.965396 5.147206 5.183754 4.855245 2.185253 3.462799 3.714928 4.658781 3.217160 4.879715 0.000000 5.733090 4.025990 6.096699 2.637739 2.784009 3.139167 2.201240 4.460493 3.489044 4.172233 4.908111 3.133590 1.094581 5.499472 4.692425 4.955254 3.904139 4.465014 5.484292 2.146716 3.435943 2.076676 4.877486 2.544823 0.000000 10.578778 4.228151 3.016007 4.565916 5.657126 3.454161 6.770834 2.177127 7.901144 5.895099 2.887518 3.965822 7.078116 1.094718 8.042279 7.147785 9.061231 3.461445 2.197519 8.352760 9.282455 5.190072 5.353953 5.059882 6.501510 0.000000 2.655842 6.150120 8.029263 5.471524 3.945913 6.251787 3.483561 7.181202 2.181923 3.446225 7.152728 6.500700 4.670303 8.230109 1.093693 2.167981 2.751651 7.630472 8.421211 4.925249 4.139124 5.972112 4.344449 6.068695 5.638128 9.029360 0.000000 5.114776 4.822127 6.230058 4.711282 3.438302 5.476846 3.951547 5.958671 3.445224 2.182650 5.617935 6.131969 5.388322 6.991132 2.161600 1.094887 4.674957 7.128228 7.515711 6.201760 5.913336 5.503863 2.508020 6.130757 6.033135 7.565546 2.502229 0.000000 8.621511 5.774744 6.331508 4.826847 5.398857 3.415196 5.597336 3.882859 6.560296 6.188028 5.351367 2.174317 5.351974 3.443337 7.216826 7.053884 7.150146 1.095613 2.177194 6.091986 6.969933 5.196599 6.413562 2.507869 4.931308 4.362411 8.072742 7.817235 0.000000 10.439437 5.755094 5.325221 5.418845 6.312435 3.911613 7.010181 3.415623 8.067368 6.805224 4.763340 3.456933 7.037046 2.177421 8.436848 7.872358 8.956479 2.179368 1.095041 8.055171 8.975896 5.947983 6.616659 4.356053 6.490547 2.539840 9.354143 8.431949 2.496784 0.000000 4.943283 6.417211 8.553369 5.023610 4.692838 5.440470 3.460889 6.822798 3.957654 5.911620 7.356752 5.028208 2.165000 7.731443 5.389037 6.202497 3.412559 6.183634 7.438511 1.094803 2.180159 4.498606 6.836111 4.071382 2.472319 8.785233 6.001460 7.279995 6.275615 8.331852 0.000000 2.874602 7.657389 9.891667 6.333794 5.406463 6.892421 3.962042 8.280637 3.471611 6.206592 8.716009 6.512815 3.443489 9.236335 4.679425 5.905022 2.162546 7.673407 8.952574 2.196810 1.093218 6.105718 7.282145 5.517644 4.334549 10.289121 4.834214 6.831927 7.713285 9.842936 2.516005 0.000000 C18H11ClO2 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 0 283.64439999999985 AuxInfo=1/0/N:18,19,16,20,12,14,13,15,10,21,7,9,5,6,8,17,4,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.1/rA:32ClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s5;s2s3s8;s6;s7;s8;s9;s10s15;s1s9;s12;s14s18;s13;s17s20;s4;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6029820 0.1597737 0.1423152 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= 11628 NPrTT= 59813 LenC2= 10200 LenP2D= 33272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1301.55281219165 -1301.47971085321 0.073101338434 -1301.71832010757 -0.238609254352 -1301.69621178031 0.022108327254 -1301.82648317327 -0.130271392957 -1301.85948774630 -0.033004573033 -1301.86103239306 -0.001544646755 -1301.86174669192 -0.000714298865 -1301.86181686571 -0.000070173787 -1301.86182007885 -0.000003213140 -1301.86185927461 -0.000039195764 -1301.86186580420 -0.000006529588 -1301.86186427770 0.000001526503 -1301.86186616168 -0.000001883984 -1301.86186618453 -0.000000022848 -1301.86186618512 -0.000000000590 -1301.86186618527 -0.000000000146 -1301.86186618529 -0.000000000021 -1301.86186618531 -0.000000000017 -1301.86186619 19 1.296391915804e+03 -6.286333833562e+03 2.070943127068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.26D-14 1.01D-09 XBig12= 6.26D+02 1.11D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.26D-14 1.01D-09 XBig12= 1.49D+02 1.57D+00. 96 vectors produced by pass 2 Test12= 1.26D-14 1.01D-09 XBig12= 9.66D-01 1.26D-01. 96 vectors produced by pass 3 Test12= 1.26D-14 1.01D-09 XBig12= 9.47D-04 2.91D-03. 87 vectors produced by pass 4 Test12= 1.26D-14 1.01D-09 XBig12= 2.41D-07 3.18D-05. 21 vectors produced by pass 5 Test12= 1.26D-14 1.01D-09 XBig12= 2.13D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.01D-09 XBig12= 5.21D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 495 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.332 -21.776 208.206 -3.412 17.303 131.656 531.089 -86.430 461.986 0.532 61.382 261.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3959.200S 2018-04-20T14:25:19.000+02:00 -100.71326 -18.81116 -18.76742 -10.03498 -9.99282 -9.98046 -9.94945 -9.94524 -9.94431 -9.94229 -9.93995 -9.93816 -9.93785 -9.93663 -9.93428 -9.93226 -9.93195 -9.92908 -9.92266 -9.92179 -9.92113 -9.19229 -7.01794 -7.00439 -7.00402 -1.00993 -0.94832 -0.83029 -0.81260 -0.79232 -0.76207 -0.73803 -0.72044 -0.70652 -0.69571 -0.67584 -0.64863 -0.59930 -0.58442 -0.58125 -0.56746 -0.54344 -0.52570 -0.48857 -0.48614 -0.47007 -0.46260 -0.45543 -0.44019 -0.43721 -0.41668 -0.41236 -0.40752 -0.40246 -0.39555 -0.38451 -0.37865 -0.37541 -0.37130 -0.35547 -0.34653 -0.34598 -0.33485 -0.32719 -0.32044 -0.31853 -0.31451 -0.30084 -0.27811 -0.26781 -0.25618 -0.25406 -0.25096 -0.24399 -0.23562 -0.21080 -0.09882 -0.09189 -0.06876 -0.06145 -0.02953 -0.02562 -0.01010 0.02436 0.04060 0.07369 0.08058 0.08537 0.09633 0.10533 0.11191 0.11687 0.11767 0.12239 0.12946 0.13255 0.13811 0.14472 0.15604 0.16128 0.18263 0.18713 0.19084 0.19763 0.20326 0.20591 0.20904 0.22225 0.22875 0.23453 0.24560 0.24860 0.25648 0.26313 0.27035 0.27693 0.27746 0.29042 0.29684 0.30020 0.30697 0.31254 0.32158 0.32642 0.33684 0.33912 0.34813 0.34877 0.35041 0.35599 0.35848 0.36450 0.36690 0.37307 0.37648 0.37874 0.38546 0.39109 0.39709 0.39919 0.40223 0.40803 0.41498 0.42970 0.43444 0.43862 0.45233 0.45918 0.46035 0.46614 0.48661 0.48970 0.50548 0.51067 0.51280 0.53475 0.54929 0.56335 0.57683 0.57992 0.58896 0.60199 0.61022 0.61567 0.62280 0.63759 0.64966 0.66452 0.67443 0.68879 0.69208 0.69629 0.70577 0.71344 0.72833 0.76666 0.78900 0.79398 0.80989 0.82547 0.85596 0.86799 0.87923 0.89565 0.91081 0.92095 0.92198 0.94794 0.95727 0.96427 0.97374 0.97770 1.00575 1.01378 1.02681 1.03400 1.04153 1.11133 1.12207 1.13444 1.16560 1.16867 1.20542 1.21150 1.22141 1.23629 1.26511 1.31179 1.32162 1.38691 1.43237 1.44965 1.46090 1.68566 1.77625 5.86986 5.90517 5.92915 8.83751 22.22999 22.32964 22.46615 22.47269 22.53667 22.54352 22.55694 22.57271 22.59965 22.61960 22.64316 22.65569 22.67482 22.68340 22.71334 22.74994 22.76532 22.78607 41.52639 41.55171 217.74407 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 Cl O O 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 -0.047422 -0.249604 -0.195702 -0.307445 0.357502 0.314000 0.180533 0.064101 0.502198 -0.375070 0.086037 -0.369100 -0.402759 -0.361319 -0.435233 -0.228335 -0.347055 -0.221132 -0.218724 -0.267995 -0.254795 0.263434 0.267097 0.264391 0.238292 0.271326 0.264020 0.235264 0.236057 0.239073 0.237424 0.260941 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 O C C C C C C C C C C C C C C C C C C -0.047422 -0.249604 -0.195702 -0.044011 0.357502 0.314000 0.180533 0.064101 0.502198 -0.107973 0.086037 -0.104709 -0.164468 -0.089993 -0.171212 0.006928 -0.347055 0.014925 0.020350 -0.030571 0.006146 0.00000 -3.71916655e-01 1.97170391e+00 -4.76306384e-01 2.84332364e+02 -2.17755547e+01 2.08206348e+02 -3.41240329e+00 1.73026340e+01 1.31656340e+02 -7.7889 -2.0459 -0.0006 0.0018 0.0018 4.3999 30.4772 38.3377 52.8232 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 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 30.4666 38.3159 52.8197 89.4261 134.4568 171.1369 175.5136 186.2809 199.8795 224.6264 251.5947 273.8100 295.6208 374.5470 412.8738 452.2420 461.3949 466.8577 471.2353 505.8540 520.8408 532.4659 555.4166 565.0479 599.2189 650.5397 658.7165 671.5997 697.5525 730.6595 740.4888 756.9133 779.5044 786.6746 797.3172 802.8785 817.9490 848.5699 870.1118 892.8152 901.2500 933.5196 941.1511 964.8740 969.1692 973.7471 996.5870 1003.3071 1021.1936 1038.7181 1066.2497 1089.0051 1098.4235 1167.6745 1169.4002 1179.7708 1185.7990 1202.1419 1205.1959 1237.6181 1247.0261 1256.3608 1280.1788 1295.1179 1367.8226 1387.5205 1402.4120 1410.3523 1422.4975 1450.6081 1453.8421 1458.9056 1507.4365 1580.2560 1598.3988 1603.5913 1617.9064 1626.9047 1705.7207 3010.5835 3136.5384 3137.7099 3144.5160 3149.8856 3158.0077 3160.9466 3165.6496 3172.7580 3176.3433 3177.9746 7.3977 5.8086 6.7183 6.6667 5.4192 7.4801 4.1843 5.2276 9.1265 5.5485 5.4233 7.5609 5.9467 9.5843 3.1560 5.0910 5.1883 3.3892 4.4101 6.9196 7.4049 6.6819 6.8992 4.7145 4.1812 5.9273 5.1984 5.5894 5.6666 3.6475 1.5465 6.1280 4.7428 1.6909 1.8822 2.8825 2.9620 2.8931 4.3929 1.4096 1.4737 8.5822 1.4253 4.3527 1.5058 1.3961 1.3497 1.3351 2.1121 4.3311 2.3894 2.2405 2.1549 1.3338 1.3711 1.5114 1.3038 1.5491 1.6558 1.9747 1.7952 2.4504 1.5257 1.4031 2.2867 3.0448 7.8710 3.5720 3.4370 2.4846 2.4778 2.5004 4.1478 7.8959 5.6916 7.4407 7.2622 6.9196 12.9636 1.0835 1.0862 1.0862 1.0869 1.0900 1.0940 1.0955 1.0918 1.1005 1.0985 1.0973 0.0040 0.0050 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