Gaussian 09 GINC-KIMIK2026 CBGUSER 000223671 EM64L-G09RevD.01 3-Dec-2017 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 313.6504999999998 0 1 AuxInfo=1/0/N:18,16,17,11,12,19,20,21,22,7,15,9,14,23,6,8,10,13,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,17.3,18.3,20.1,21.1,23.1/rA:37ClO1OO1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s9;s9;s3s4s8;s10;s5s8;s11;s12;s16s17;s14;s14;s19;s20;s1s21s22;s6;s7;s7;s8;s11;s12;s16;s17;s18;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26909.inp" -scrdir="/scratch/" chk=000223671.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 000223671 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 13 37 13 15 7 8 9 24 10 25 26 13 15 27 11 12 14 16 28 17 29 19 20 18 30 18 31 32 21 33 22 34 23 35 23 36 1.7241 1.2127 1.369 0.9993 1.2049 1.1546 1.5368 1.5592 1.515 1.1311 1.5158 1.1179 1.1092 1.5246 1.4565 1.1354 1.4036 1.402 1.4954 1.3974 1.0904 1.3977 1.0893 1.4025 1.4053 1.3983 1.0893 1.3982 1.0895 1.0887 1.3969 1.0913 1.3963 1.0947 1.3977 1.0903 1.397 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 7 8 8 9 6 6 6 10 10 25 6 6 6 13 13 15 6 6 11 2 2 7 9 9 16 9 9 17 3 3 4 10 10 19 11 11 18 12 12 18 16 16 17 14 14 21 14 14 22 19 19 23 20 20 23 1 1 21 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 8 9 24 9 24 24 10 25 26 25 26 26 13 15 27 15 27 27 11 12 12 7 14 14 16 28 28 17 29 29 4 8 8 19 20 20 18 30 30 18 31 31 17 32 32 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 113.0749 111.9873 112.3073 107.1347 110.246 106.6715 108.2125 111.4167 110.083 110.9305 108.1926 110.7087 105.2961 109.226 113.3576 107.8076 109.0674 108.8115 108.4759 118.6513 121.904 119.4437 121.8745 121.3561 116.7693 120.2258 120.1832 119.5856 120.1633 120.5857 119.2507 121.3913 108.7602 129.8414 122.2271 117.7688 119.9954 120.1589 119.8099 120.0309 120.2455 119.7476 120.0068 119.7597 120.1264 120.1137 120.2035 120.6381 119.1555 120.3887 119.3638 120.2467 118.7282 120.6625 120.6093 118.5202 120.7344 120.7447 118.8859 118.9573 122.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 5 5 15 15 8 8 1 1 -1 -2 180.2547 estimate D2E/DX2|estimate D2E/DX2 180.5201 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 37 37 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 8 8 24 24 6 6 25 25 26 26 6 6 15 15 27 27 6 6 12 12 6 6 11 11 2 2 7 7 9 9 28 28 9 9 29 29 10 10 20 20 10 10 19 19 11 11 30 30 12 12 31 31 14 14 33 33 14 14 34 34 19 19 35 35 20 20 36 36 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 8 10 25 26 10 25 26 10 25 26 13 15 27 13 15 27 13 15 27 11 12 11 12 11 12 2 14 2 14 2 14 3 4 3 4 3 4 16 28 16 28 17 29 17 29 19 20 19 20 18 30 18 30 18 31 18 31 21 33 21 33 22 34 22 34 17 32 17 32 16 32 16 32 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 21 0.0795 179.2 155.2969 35.2647 -80.8754 -80.0197 159.9481 43.8081 38.6661 -81.3661 162.4938 -70.702 51.1327 171.2177 163.4787 -74.6866 45.3984 46.2078 168.0425 -71.8725 122.7931 -56.8332 -111.5687 68.805 4.7434 -174.8829 -18.275 161.6355 102.8671 -77.2225 -142.2283 37.6822 -115.5964 63.4258 120.015 -60.9628 1.8528 -179.1249 179.8328 -1.0134 -0.5316 178.6223 -179.7505 0.4499 0.6261 -179.1735 -150.723 28.196 29.366 -151.7149 0.0704 179.8881 -179.0885 0.7291 -0.2608 179.7927 179.5415 -0.405 179.5309 0.1596 0.6353 -178.736 -179.9687 -0.3018 -1.0246 178.6424 0.299 -179.8935 -179.5183 0.2892 -0.2041 179.9884 179.7422 -0.0653 0.1043 -179.8214 179.4849 -0.4409 0.6553 -179.6595 -179.0087 0.6765 179.6608 -0.4782 -0.4134 179.4476 179.9594 0.0985 0.2743 -179.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12384 LenP2D= 39216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.06D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00256 0.00364 0.00484 0.00630 0.00705 0.01490 0.01666 0.02019 0.02051 0.02067 0.02084 0.02087 0.02094 0.02095 0.02102 0.02108 0.02112 0.02115 0.02116 0.02119 0.02121 0.02127 0.02129 0.02140 0.03345 0.04048 0.04103 0.04346 0.04938 0.05112 0.05398 0.05630 0.06047 0.07456 0.08069 0.09238 0.09665 0.12448 0.15715 0.15854 0.15965 0.15997 0.16000 0.16000 0.16000 0.16007 0.16020 0.16038 0.17341 0.18226 0.18765 0.20773 0.21999 0.22006 0.22016 0.22354 0.23193 0.23458 0.23592 0.24421 0.24674 0.24979 0.25004 0.25717 0.25926 0.26277 0.28120 0.29073 0.29336 0.30229 0.30391 0.30910 0.31183 0.31642 0.31931 0.32722 0.34150 0.34344 0.34722 0.34767 0.34783 0.34871 0.34886 0.34908 0.34976 0.35964 0.37395 0.41539 0.41620 0.41797 0.41901 0.45143 0.45328 0.45605 0.45922 0.46008 0.46040 0.46293 0.47609 0.48003 0.50670 0.87469 1.00458 1.25347 RFO step: Lambda=-1.09539842D-08. 1 2 0.00054349 0.00000010 0.00000006 0.00000004 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 3.43628 2.39448 2.63690 1.88254 2.35736 2.25298 2.92266 3.00600 2.89364 2.09042 2.89835 2.09856 2.08836 2.89791 2.78513 2.08663 2.67872 2.68322 2.83450 2.66979 2.07147 2.66889 2.07144 2.68617 2.68721 2.67116 2.07040 2.67205 2.07047 2.07048 2.66506 2.06803 2.65895 2.06871 2.66308 2.06636 2.66690 2.06651 1.91767 1.94275 1.98062 1.87824 1.93699 1.84654 1.87116 1.95503 1.92640 1.93049 1.88007 1.91722 1.85114 1.90016 1.97128 1.87842 1.92684 1.88441 1.90022 2.08337 2.12729 2.07250 2.10872 2.10496 2.06924 2.10828 2.08196 2.09278 2.10355 2.10317 2.07645 2.15115 1.91814 2.21243 2.14109 2.06474 2.07730 2.09569 2.09139 2.09608 2.09963 2.08875 2.09481 2.08670 2.09870 2.09777 2.10696 2.10791 2.06827 2.11115 2.06365 2.10838 2.07163 2.11028 2.10128 2.06907 2.11280 2.10131 2.07601 2.07694 2.13024 3.13497 3.15597 -0.01241 3.07459 2.73741 0.64257 -1.40059 -1.34576 2.84259 0.79943 0.72158 -1.37326 2.86676 -1.26207 0.88480 2.98279 2.79720 -1.33912 0.75887 0.77322 2.92009 -1.26511 2.15917 -0.99034 -1.92095 1.21273 0.08775 -3.06175 -0.21360 2.95277 1.90808 -1.20874 -2.36628 0.80009 -1.67848 1.40613 2.43141 -0.76716 0.35602 -2.84256 3.12869 -0.03286 -0.00524 3.11640 -3.12653 0.00810 0.00720 -3.14136 -3.04300 0.08775 0.07388 -3.07856 -0.00010 3.13415 -3.12161 0.01263 -0.00384 3.13745 -3.13858 0.00271 3.13037 -0.00105 -0.00031 -3.13173 -3.13582 0.00611 -0.00466 3.13727 0.00355 3.14079 -3.13068 0.00657 -0.00159 -3.13884 3.14031 0.00306 0.00462 -3.13685 3.13626 -0.00520 0.00511 -3.13650 -3.13683 0.00474 3.13793 -0.00419 -0.00379 3.13728 3.14043 -0.00064 -0.00114 3.14098 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00009 0.00002 0.00008 0.00007 0.00022 0.00034 0.00007 0.00023 0.00034 0.00018 0.00033 0.00044 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00006 0.00032 0.00030 0.00025 0.00023 0.00022 0.00019 -0.00062 -0.00055 -0.00075 -0.00068 -0.00075 -0.00068 0.00006 0.00012 0.00006 0.00012 0.00003 0.00009 -0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00005 0.00001 0.00002 0.00008 0.00013 0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00012 -0.00003 0.00007 -0.00004 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00006 -0.00012 -0.00001 -0.00008 -0.00001 -0.00008 -0.00006 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00011 0.00009 3.43632 2.39448 2.63693 1.88252 2.35732 2.25298 2.92269 3.00596 2.89363 2.09037 2.89829 2.09860 2.08835 2.89793 2.78515 2.08661 2.67872 2.68323 2.83447 2.66980 2.07148 2.66889 2.07145 2.68617 2.68724 2.67117 2.07041 2.67206 2.07048 2.07048 2.66506 2.06804 2.65895 2.06872 2.66308 2.06636 2.66690 2.06652 1.91770 1.94267 1.98062 1.87830 1.93704 1.84646 1.87121 1.95498 1.92636 1.93048 1.87999 1.91745 1.85107 1.90016 1.97128 1.87838 1.92685 1.88444 1.90023 2.08333 2.12733 2.07250 2.10866 2.10500 2.06925 2.10828 2.08196 2.09277 2.10354 2.10319 2.07643 2.15118 1.91810 2.21244 2.14108 2.06474 2.07732 2.09569 2.09139 2.09608 2.09963 2.08875 2.09481 2.08670 2.09870 2.09777 2.10695 2.10789 2.06830 2.11113 2.06364 2.10841 2.07162 2.11029 2.10128 2.06906 2.11280 2.10132 2.07599 2.07693 2.13026 3.13499 3.15606 -0.01239 3.07467 2.73748 0.64280 -1.40025 -1.34568 2.84282 0.79977 0.72175 -1.37293 2.86721 -1.26210 0.88478 2.98274 2.79719 -1.33912 0.75885 0.77317 2.92005 -1.26517 2.15949 -0.99005 -1.92070 1.21296 0.08797 -3.06156 -0.21421 2.95222 1.90733 -1.20942 -2.36703 0.79940 -1.67841 1.40625 2.43147 -0.76705 0.35605 -2.84247 3.12868 -0.03289 -0.00523 3.11639 -3.12650 0.00815 0.00720 -3.14134 -3.04292 0.08788 0.07388 -3.07850 -0.00013 3.13414 -3.12162 0.01265 -0.00384 3.13744 -3.13860 0.00269 3.13039 -0.00093 -0.00034 -3.13166 -3.13585 0.00607 -0.00465 3.13728 0.00359 3.14083 -3.13066 0.00658 -0.00161 -3.13886 3.14029 0.00304 0.00466 -3.13688 3.13621 -0.00533 0.00510 -3.13658 -3.13683 0.00467 3.13787 -0.00422 -0.00378 3.13731 3.14047 -0.00062 -0.00103 3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002417 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.874752e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 13 37 13 15 7 8 9 24 10 25 26 13 15 27 11 12 14 16 28 17 29 19 20 18 30 18 31 32 21 33 22 34 23 35 23 36 1.8184 1.2671 1.3954 0.9962 1.2475 1.1922 1.5466 1.5907 1.5312 1.1062 1.5337 1.1105 1.1051 1.5335 1.4738 1.1042 1.4175 1.4199 1.5 1.4128 1.0962 1.4123 1.0962 1.4215 1.422 1.4135 1.0956 1.414 1.0956 1.0956 1.4103 1.0944 1.4071 1.0947 1.4092 1.0935 1.4113 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 7 7 7 8 8 9 6 6 6 10 10 25 6 6 6 13 13 15 6 6 11 2 2 7 9 9 16 9 9 17 3 3 4 10 10 19 11 11 18 12 12 18 16 16 17 14 14 21 14 14 22 19 19 23 20 20 23 1 1 21 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 8 9 24 9 24 24 10 25 26 25 26 26 13 15 27 15 27 27 11 12 12 7 14 14 16 28 28 17 29 29 4 8 8 19 20 20 18 30 30 18 31 31 17 32 32 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 109.8746 111.3113 113.481 107.6152 110.9814 105.7989 107.2097 112.0148 110.3748 110.6088 107.72 109.8485 106.0626 108.8713 112.9463 107.6256 110.3997 107.9689 108.8746 119.3682 121.8848 118.7455 120.8208 120.6053 118.5585 120.7956 119.2873 119.9073 120.5243 120.5026 118.9719 123.2518 109.9013 126.7632 122.6755 118.3011 119.0205 120.0743 119.8278 120.0966 120.2997 119.6766 120.0237 119.5594 120.2467 120.1935 120.72 120.7741 118.5034 120.9598 118.2387 120.8015 118.6958 120.9099 120.3942 118.5492 121.0548 120.396 118.9467 118.9998 122.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 5 15 8 1 -1 179.6208 -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 37 37 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 8 8 24 24 6 6 25 25 26 26 6 6 15 15 27 27 6 6 12 12 6 6 11 11 2 2 7 7 9 9 28 28 9 9 29 29 10 10 20 20 10 10 19 19 11 11 30 30 12 12 31 31 14 14 33 33 14 14 34 34 19 19 35 35 20 20 36 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 8 10 25 26 10 25 26 10 25 26 13 15 27 13 15 27 13 15 27 11 12 11 12 11 12 2 14 2 14 2 14 3 4 3 4 3 4 16 28 16 28 17 29 17 29 19 20 19 20 18 30 18 30 18 31 18 31 21 33 21 33 22 34 22 34 17 32 17 32 16 32 16 32 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 -0.7111 176.1612 156.8418 36.8167 -80.248 -77.1062 162.8686 45.804 41.3433 -78.6818 164.2535 -72.3115 50.6951 170.901 160.2675 -76.7258 43.48 44.3021 167.3087 -72.4855 123.711 -56.7424 -110.0622 69.4843 5.0279 -175.4255 -12.2382 169.1811 109.3251 -69.2557 -135.5778 45.8415 -96.1696 80.5653 139.3098 -43.9553 20.3986 -162.8665 179.2607 -1.8825 -0.3002 178.5566 -179.137 0.4641 0.4123 -179.9866 -174.3511 5.0278 4.2328 -176.3883 -0.0055 179.5736 -178.8553 0.7238 -0.2202 179.7624 -179.8274 0.1553 179.357 -0.0602 -0.0177 -179.4348 -179.6692 0.35 -0.267 179.7522 0.2033 179.9543 -179.3746 0.3763 -0.0912 -179.8423 179.9262 0.1751 0.2646 -179.7283 179.6947 -0.2982 0.2927 -179.7085 -179.727 0.2718 179.7901 -0.24 -0.217 179.7529 179.9335 -0.0364 -0.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:18,16,17,11,12,19,20,21,22,7,15,9,14,23,6,8,10,13,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,17.3,18.3,20.1,21.1,23.1/rA:37ClO1OO1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s9;s9;s3s4s8;s10;s5s8;s11;s12;s16s17;s14;s14;s19;s20;s1s21s22;s6;s7;s7;s8;s11;s12;s16;s17;s18;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.678730 0.000000 10.916657 5.293373 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6.902985 5.473422 6.271980 6.220416 3.942526 6.539289 3.442679 3.444206 7.643891 7.454728 6.481465 2.181451 2.181303 1.095649 8.107223 8.004112 9.167779 9.070715 9.586843 5.880808 7.311895 6.033641 5.859064 4.347446 4.338495 2.514833 2.513229 0.000000 4.946620 4.064065 6.425655 4.700153 4.702994 4.166803 2.647482 4.859271 4.914986 2.809733 6.067412 4.935941 5.159138 2.193169 4.589465 7.040262 6.091207 7.055191 1.094353 3.450231 2.158596 3.929888 3.411515 4.757798 2.510444 2.250156 5.894991 6.393447 4.359357 7.971726 6.437749 7.996529 0.000000 4.970933 2.466496 7.419598 6.731716 7.839650 5.076716 4.199066 6.536426 5.418071 2.674943 5.609580 6.074151 6.776427 2.166475 7.169414 6.407951 6.819105 6.975186 3.433251 1.094716 3.926387 2.180760 3.425321 4.858979 4.659877 4.612796 7.238061 5.450851 6.304437 6.843496 7.523799 7.771387 4.345700 0.000000 2.915513 5.839840 8.807152 6.941481 6.942254 6.590889 5.056734 7.352676 7.202546 4.744082 8.243586 7.093324 7.559890 3.456330 7.007919 9.075663 8.044880 8.990402 2.183788 3.925300 1.093470 3.453776 2.177366 7.088103 4.910346 4.638252 8.388051 8.561569 6.504255 9.948215 8.226848 9.811856 2.494347 5.019823 0.000000 2.918793 4.893387 9.588716 8.478545 9.378791 7.229061 6.041224 8.582958 7.581331 4.690727 7.940351 7.950242 8.773850 3.457449 8.938905 8.619651 8.629745 8.949710 3.929142 2.182465 3.453551 1.093551 2.179274 7.186956 6.311761 6.163437 9.410635 7.912373 7.960982 9.094761 9.119565 9.649426 5.023277 2.531747 4.349348 0.000000 11.033408 5.548189 0.996199 2.420430 5.357622 4.074241 4.805223 3.277564 5.305470 5.598757 5.727991 6.363320 1.970956 6.812437 4.343024 7.035151 7.559752 7.857090 7.270962 7.794509 8.559489 9.011610 9.329545 3.629204 4.341007 5.658379 3.386661 5.266758 6.444965 7.566416 8.416916 8.887448 6.811712 7.733610 9.087388 9.829768 0.000000 0.3237555 0.1190657 0.1030681 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= 251 251 251 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12279 LenP2D= 38768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1433.00074564066 -1432.94914212773 0.051603512924 -1433.26086315341 -0.311721025680 -1433.35400489852 -0.093141745106 -1433.41477479041 -0.060769891886 -1433.42172579506 -0.006951004656 -1433.42271247372 -0.000986678659 -1433.42277979675 -0.000067323031 -1433.42279648283 -0.000016686073 -1433.42272225224 0.000074230588 -1433.42272120805 0.000001044189 -1433.42272266642 -0.000001458373 -1433.42272278411 -0.000000117687 -1433.42272283421 -0.000000050100 -1433.42272284069 -0.000000006484 -1433.42272284095 -0.000000000261 -1433.42272284101 -0.000000000055 -1433.42272284104 -0.000000000030 -1433.42272284 18 1.428606633606e+03 -7.124941411391e+03 2.381716608458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71151612e-01 -4.05174337e-01 -6.67344757e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 8 8 7 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 -0.043314847 0.002912025 0.011783908 0.018212545 -0.028530367 -0.069323640 0.027337263 -0.002970290 -0.013723983 -0.052609457 0.045784998 0.002507531 -0.008338339 0.015474137 0.084506200 -0.001752801 0.002450616 -0.013922884 0.004235834 0.010650393 0.010884662 0.014894882 -0.009507095 -0.005144124 -0.001295706 0.006291703 -0.009803539 -0.020244211 0.024048228 0.060963998 0.001626997 0.000078812 -0.005912507 -0.002405523 0.003814594 0.006937663 0.039449691 -0.033695095 0.001191651 0.008946453 -0.002773770 -0.005447164 0.008205225 -0.014026759 -0.071879092 0.002753944 -0.007644948 -0.007567724 -0.001343397 -0.002016984 0.010032252 0.001199817 -0.010266679 0.002567204 0.004664754 0.005129763 0.006860733 -0.000731508 -0.006545517 -0.008033593 0.001690424 0.006465564 0.004533003 -0.000008540 -0.006484950 -0.005878026 0.020160690 -0.000584754 -0.004780865 -0.000834352 -0.001205571 0.013917566 -0.000511915 -0.004096375 -0.001579021 -0.000409774 0.000198047 -0.003422269 -0.014282105 0.011751768 0.001994813 0.000156784 0.002344663 -0.003176450 -0.000783563 0.002385829 0.003224337 0.000823356 -0.003155761 -0.002961875 -0.000542425 -0.001156925 0.003945558 0.000336062 -0.004626031 0.001204813 0.001527043 0.001290396 0.001334696 0.001009658 0.000370224 0.000164834 -0.001516776 0.001516120 0.001240102 -0.002266916 -0.001273606 -0.000262935 -0.004039267 -0.002396405 0.003024166 0.084506200 0.018270993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.44478052996 -1433.44481456203 -0.000034032072 -1433.44481415941 0.000000402621 -1433.44481477433 -0.000000614921 -1433.44481485124 -0.000000076911 -1433.44481487267 -0.000000021425 -1433.44481487428 -0.000000001609 -1433.44481487437 -0.000000000094 -1433.44481487441 -0.000000000043 -1433.44481487 9 1.427333268717e+03 -7.064228011488e+03 2.352114013381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718141 -18.841509 -18.798189 -18.769322 -14.031744 -10.071814 -10.005816 -9.988957 -9.983673 -9.966319 -9.949880 -9.941022 -9.940137 -9.939341 -9.938136 -9.934509 -9.927590 -9.925139 -9.914477 -9.914228 -9.913960 -9.913763 -9.913291 -9.197146 -7.022891 -7.009332 -7.008681 -1.048730 -0.969658 -0.964718 -0.855334 -0.828350 -0.799696 -0.781360 -0.771826 -0.721504 -0.708550 -0.701077 -0.682901 -0.677259 -0.618353 -0.603949 -0.582237 -0.572963 -0.554803 -0.538377 -0.516568 -0.498275 -0.479390 -0.471764 -0.462983 -0.447600 -0.442745 -0.434541 -0.432327 -0.421538 -0.413915 -0.409286 -0.407489 -0.405422 -0.386112 -0.380290 -0.376885 -0.371556 -0.367190 -0.361476 -0.348118 -0.343860 -0.333363 -0.330281 -0.328640 -0.318812 -0.316370 -0.308546 -0.305990 -0.303639 -0.300459 -0.298015 -0.282417 -0.262166 -0.257751 -0.239918 -0.234350 -0.231781 -0.219554 -0.111303 -0.087284 -0.067116 -0.048938 -0.046985 -0.028624 -0.027458 -0.026787 -0.024160 0.012812 0.061884 0.078154 0.081240 0.083205 0.085867 0.091541 0.098826 0.111878 0.118427 0.125871 0.128958 0.130220 0.134476 0.136826 0.143967 0.150613 0.157134 0.162712 0.173863 0.178787 0.184624 0.191248 0.196567 0.210632 0.218402 0.225990 0.226625 0.232850 0.239927 0.248790 0.254017 0.264547 0.267327 0.273975 0.282538 0.286350 0.288700 0.295636 0.303349 0.307535 0.310142 0.315087 0.325072 0.332248 0.334836 0.338179 0.346518 0.354244 0.356559 0.363837 0.365587 0.368437 0.374392 0.379274 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97469 1.01023 1.09002 0.92815 1.78312 1.80208 1.80224 0.22875 0.22766 0.22740 0.67438 0.91149 0.91625 0.58176 0.96058 0.95061 1.13254 0.85915 0.97502 0.87357 1.32996 0.98258 1.05272 0.43850 0.32357 0.25286 1.13237 0.85935 0.95628 0.88880 1.18089 1.17271 1.08965 0.41506 0.39329 0.31529 1.13256 0.85911 0.98020 0.84879 1.08034 1.09450 1.19619 0.33502 0.26010 0.41874 1.16045 0.82958 0.95449 0.76037 0.82568 0.82491 1.05339 0.22215 0.21470 0.15892 1.17432 0.81391 0.71753 0.69251 0.82674 0.85144 0.93643 0.02463 0.04307 0.21031 1.17421 0.81403 0.71634 0.71932 0.85646 0.92854 0.91332 0.08854 0.20733 0.17528 1.17427 0.81398 0.72711 0.64723 0.95012 0.88434 0.82347 0.14644 0.04080 0.01549 1.17439 0.81390 0.75265 0.40016 0.78474 0.88352 0.91481 0.19105 -0.14373 -0.29103 1.17464 0.81371 0.79054 0.36398 0.93140 0.70335 0.81787 0.02485 0.14860 0.08536 1.17440 0.81401 0.75377 0.56493 0.76376 0.91270 0.93266 0.23477 0.08236 0.20675 1.17437 0.81400 0.75101 0.55428 0.77314 0.92515 0.92011 0.24671 0.09964 0.11918 1.17467 0.81387 0.80795 0.25215 0.76052 0.87557 0.78645 0.11319 0.12531 0.12716 1.17436 0.81385 0.75232 0.47549 0.90324 0.82702 0.87814 -0.09562 0.08058 -0.11755 1.17462 0.81369 0.78337 0.35079 0.78374 0.79179 0.93570 0.21118 0.21981 0.10982 1.17442 0.81413 0.75558 0.52470 0.76240 0.91966 0.92189 0.23920 0.07386 0.03836 1.17441 0.81411 0.75485 0.53543 0.76097 0.90886 0.93474 0.22683 0.00342 0.13695 1.17442 0.81416 0.75567 0.54047 0.76122 0.93166 0.90823 0.23020 0.13521 -0.01136 1.17439 0.81397 0.75425 0.57792 0.93240 0.80031 0.87451 0.06733 0.19147 0.13866 1.17441 0.81400 0.75688 0.55834 0.91415 0.79737 0.89004 0.03705 0.20453 0.19127 1.17437 0.81405 0.75178 0.53256 0.90675 0.82340 0.88938 -0.02853 0.20046 0.16195 1.17438 0.81406 0.75273 0.53623 0.93921 0.81089 0.86843 0.08122 0.16174 0.07913 1.17454 0.81394 0.75583 0.64097 0.76837 0.84785 0.90539 -0.03650 0.16785 0.06382 0.51017 0.21351 0.50145 0.21292 0.50939 0.23250 0.50120 0.19101 0.51519 0.24295 0.51557 0.24204 0.51572 0.25516 0.51572 0.25422 0.51555 0.25276 0.51621 0.22522 0.50844 0.20866 0.51062 0.22741 0.51068 0.22715 0.46972 0.13991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O N 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 -0.037257 -0.220464 -0.403687 -0.205555 -0.004645 -0.290901 -0.593367 -0.223250 0.519526 0.145706 -0.440124 -0.377590 0.163144 0.308157 -0.174496 -0.224184 -0.250560 -0.239885 -0.325205 -0.338024 -0.226172 -0.218031 -0.102069 0.276321 0.285626 0.258106 0.307791 0.241856 0.242392 0.229116 0.230057 0.231689 0.258574 0.282893 0.261968 0.262177 0.390369 0.00000 3.78648476e-01 -4.58289410e-01 -8.22112334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9624 -1.1649 -2.0896 2.5787 -139.8376 -136.8382 -142.3202 0.1037 -10.8444 -8.8367 -0.1723 2.8272 -2.6549 0.1037 -10.8444 -8.8367 216.6443 -98.2479 -20.1138 86.5755 -8.0867 -53.8090 34.3910 -23.5652 -14.2160 -47.1258 -9764.1802 -2976.4263 -1369.9087 850.6621 -159.8594 491.8130 -17.3384 -304.2846 -47.1187 -1974.6316 -1691.9040 -653.2144 -4.8554 -190.3037 187.7206 0 -1433.4448149 7.747E-9 9.494E-6 -0.1280986,2.101945,-1.9738464,0.077069,-8.0625335,-6.5698331 C01 [X(C18H14Cl1N1O3)] 0.3786485 -0.4582894 -0.8221123 @ -0.000007567 0.000000505 -0.000003128 0.000009482 0.000007221 0.000001628 0.000008075 0.000007103 -0.000009158 0.000018059 -0.000025373 0.000003868 -0.000001462 -0.000001325 0.000005910 0.000011432 -0.000018685 -0.000026590 -0.000033493 -0.000027634 -0.000002315 0.000004517 -0.000007650 -0.000007910 -0.000006978 0.000003822 0.000007274 0.000011057 0.000003197 0.000002231 0.000004067 0.000005551 0.000003091 -0.000000678 -0.000001175 -0.000001443 -0.000029642 0.000035236 -0.000000036 0.000009588 0.000011276 0.000008025 -0.000006240 0.000003274 0.000007074 -0.000000710 -0.000001005 -0.000002820 -0.000003494 0.000004654 0.000003786 -0.000000111 -0.000003212 0.000000799 -0.000004574 -0.000008497 0.000002120 -0.000014356 -0.000004480 -0.000012726 0.000001717 0.000005292 -0.000007338 0.000006700 -0.000006092 -0.000001441 0.000009075 0.000000414 -0.000005620 0.000009087 0.000004777 0.000019699 -0.000000743 0.000008475 0.000000591 0.000008880 0.000015438 0.000007122 -0.000013044 -0.000000163 0.000003746 0.000001695 -0.000000476 -0.000003007 -0.000003845 0.000000029 0.000006305 0.000001326 -0.000002239 0.000000014 -0.000003213 -0.000000607 0.000003862 0.000000346 -0.000002893 0.000003077 0.000006289 0.000005615 -0.000001250 0.000005571 -0.000001835 -0.000003896 -0.000002080 -0.000000942 -0.000001057 0.000000136 0.000002760 -0.000010020 0.000005129 -0.000010353 0.000009530 313.6504999999998 AuxInfo=1/0/N:18,16,17,11,12,19,20,21,22,7,15,9,14,23,6,8,10,13,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,17.3,18.3,20.1,21.1,23.1/rA:37ClO1OO1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s9;s9;s3s4s8;s10;s5s8;s11;s12;s16s17;s14;s14;s19;s20;s1s21s22;s6;s7;s7;s8;s11;s12;s16;s17;s18;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000223671 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6504999999998 0 1 AuxInfo=1/0/N:18,16,17,11,12,19,20,21,22,7,15,9,14,23,6,8,10,13,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,17.3,18.3,20.1,21.1,23.1/rA:37ClO1OO1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s9;s9;s3s4s8;s10;s5s8;s11;s12;s16s17;s14;s14;s19;s20;s1s21s22;s6;s7;s7;s8;s11;s12;s16;s17;s18;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32355.inp" -scrdir="/scratch/" chk=000223671-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 000223671 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000047 0.112830 0.028375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.956405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.3359699153 266 620 266 85 85 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:18,16,17,11,12,19,20,21,22,7,15,9,14,23,6,8,10,13,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,17.3,18.3,20.1,21.1,23.1/rA:37ClO1OO1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s9;s9;s3s4s8;s10;s5s8;s11;s12;s16s17;s14;s14;s19;s20;s1s21s22;s6;s7;s7;s8;s11;s12;s16;s17;s18;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833601 0.000000 10.814522 5.106779 0.000000 9.180129 4.836089 2.326404 0.000000 9.604130 6.052116 4.651200 3.744013 0.000000 8.490661 2.796936 3.282858 3.252866 3.591340 0.000000 7.029446 2.439129 4.218398 3.282390 3.709431 1.546605 0.000000 9.565124 4.275504 2.399076 2.489516 2.665970 1.590706 2.590477 0.000000 8.955129 3.311117 4.411137 4.712794 4.057873 1.531247 2.573699 2.572816 0.000000 6.130600 1.267103 5.134412 4.346419 5.225304 2.553956 1.533742 3.921835 3.250374 0.000000 9.680550 3.522944 4.863366 5.654436 5.381288 2.546182 3.682961 3.578886 1.417515 3.932789 0.000000 8.992972 4.323491 5.439121 5.447615 3.706306 2.580258 3.159980 3.245247 1.419900 3.970377 2.441596 0.000000 9.735109 4.583956 1.395386 1.247458 3.515405 2.541651 3.150759 1.533511 3.872798 4.291096 4.695601 4.713658 0.000000 4.631533 2.406381 6.438583 5.266067 5.984919 3.938833 2.608025 5.181543 4.534179 1.499952 5.260182 4.955941 5.473950 0.000000 9.498982 5.168753 3.569309 2.953808 1.192225 2.555494 2.979814 1.473827 3.218477 4.501092 4.477056 3.257628 2.469704 5.486749 0.000000 10.384282 4.637669 6.141341 6.993950 6.215223 3.854181 4.875335 4.772955 2.460885 5.047969 1.412793 2.823872 6.007293 6.220857 5.465733 0.000000 9.747008 5.271510 6.604717 6.825918 4.834497 3.874664 4.491804 4.525377 2.459225 5.076823 2.819067 1.412314 6.019277 5.965693 4.517922 2.443234 0.000000 10.419738 5.409234 6.910937 7.503077 5.989061 4.377799 5.208625 5.163329 2.846878 5.540583 2.448571 2.451334 6.575596 6.536707 5.485956 1.413516 1.413986 0.000000 4.098712 3.701436 6.916663 5.342682 5.662950 4.528868 3.005826 5.482897 5.189396 2.563703 6.164066 5.325002 5.757507 1.421457 5.427801 7.098552 6.383047 7.199554 0.000000 4.096505 2.825722 7.478835 6.470973 7.382726 5.050090 3.898930 6.413100 5.489582 2.508876 5.940573 5.973741 6.656884 1.422012 6.843670 6.776985 6.806586 7.177940 2.450275 0.000000 2.788023 4.865894 8.264196 6.573647 6.833590 5.935646 4.415747 6.871640 6.526679 3.851976 7.458738 6.558029 7.095445 2.461220 6.725272 8.305526 7.506943 8.331850 1.410291 2.831917 0.000000 2.790429 4.232003 8.742759 7.526075 8.322161 6.342905 5.068960 7.637786 6.766010 3.814360 7.270061 7.094479 7.847305 2.461820 7.918078 8.025941 7.867917 8.308034 2.835676 1.407059 2.467504 0.000000 1.818400 5.051722 9.066061 7.547003 8.061112 6.690699 5.250715 7.810206 7.188247 4.312308 7.916609 7.325231 8.013193 2.813134 7.843155 8.693819 8.159322 8.810030 2.425583 2.422701 1.409240 1.411260 0.000000 8.740840 2.411134 2.943653 3.348404 4.562118 1.106204 2.156657 2.170760 2.137928 2.629780 2.561920 3.451746 2.594194 4.117110 3.446329 3.973444 4.596367 4.808551 4.948174 5.029359 6.331514 6.393907 6.924219 0.000000 7.054376 3.069220 3.925089 2.459499 3.631775 2.195716 1.110512 2.667714 3.509887 2.149980 4.616858 4.088713 2.719002 2.927343 2.953780 5.877279 5.470648 6.238029 3.038875 4.253109 4.387847 5.307314 5.336245 2.628382 0.000000 6.816479 3.228692 5.010550 3.926082 3.294279 2.194643 1.105109 3.010897 2.738172 2.173619 4.017610 2.784323 3.834519 2.793590 2.887094 4.998814 4.072274 5.025586 2.802769 4.142390 4.136816 5.144055 5.116206 3.071710 1.770205 0.000000 10.540827 4.865474 2.399963 3.313086 3.198304 2.193922 3.516222 1.104198 2.661855 4.722286 3.356405 3.353849 2.148412 6.072949 2.108160 4.416293 4.411296 4.861677 6.479070 7.229422 7.877744 8.507599 8.766654 2.553885 3.732346 3.905159 0.000000 9.858136 3.259268 4.503074 5.534170 5.957558 2.731299 3.903656 3.765326 2.175130 3.956030 1.096174 3.434422 4.570910 5.359884 4.925337 2.177592 3.915100 3.440910 6.408148 5.923337 7.709649 7.305602 8.074202 2.278432 4.713953 4.495407 3.530396 0.000000 8.652707 4.696187 5.561049 5.168567 2.902568 2.807752 3.009275 3.191985 2.190367 4.053665 3.442261 1.096159 4.616356 4.849560 2.741087 3.919878 2.167015 3.436485 4.923142 6.014150 6.112683 7.023498 7.042975 3.853907 3.775402 2.333318 3.526939 4.349978 0.000000 11.063409 5.177200 6.719188 7.786617 7.252234 4.721925 5.775227 5.640838 3.449884 5.784432 2.176269 3.919438 6.762986 6.954658 6.453337 1.095609 3.438170 2.179809 7.945030 7.352403 9.122560 8.603090 9.392790 4.641247 6.759321 5.993397 5.197220 2.504322 5.015458 0.000000 9.986704 6.166920 7.458289 7.516533 5.043275 4.752542 5.195598 5.263885 3.448411 5.833940 3.914702 2.174240 6.780861 6.551000 4.979391 3.437660 1.095648 2.179481 6.785730 7.407758 7.801505 8.346886 8.504530 5.572101 6.124609 4.582863 5.186606 5.010725 2.485744 4.346239 0.000000 11.126234 6.373379 7.935983 8.586889 6.902986 5.473423 6.271979 6.220417 3.942526 6.539289 3.442679 3.444206 7.643892 7.454727 6.481466 2.181451 2.181303 1.095649 8.107223 8.004112 9.167778 9.070714 9.586843 5.880808 7.311894 6.033640 5.859065 4.347446 4.338496 2.514833 2.513228 0.000000 4.946619 4.064066 6.425655 4.700154 4.702995 4.166803 2.647482 4.859272 4.914987 2.809733 6.067413 4.935941 5.159139 2.193169 4.589465 7.040262 6.091207 7.055192 1.094353 3.450231 2.158596 3.929888 3.411515 4.757799 2.510444 2.250157 5.894992 6.393447 4.359358 7.971726 6.437750 7.996529 0.000000 4.970933 2.466495 7.419598 6.731715 7.839650 5.076715 4.199065 6.536425 5.418071 2.674942 5.609580 6.074151 6.776427 2.166474 7.169414 6.407951 6.819104 6.975186 3.433250 1.094715 3.926386 2.180760 3.425320 4.858979 4.659876 4.612796 7.238061 5.450850 6.304437 6.843496 7.523799 7.771387 4.345699 0.000000 2.915512 5.839839 8.807152 6.941481 6.942253 6.590888 5.056733 7.352675 7.202546 4.744081 8.243586 7.093324 7.559890 3.456329 7.007919 9.075662 8.044880 8.990402 2.183787 3.925300 1.093469 3.453776 2.177366 7.088102 4.910345 4.638252 8.388051 8.561568 6.504254 9.948214 8.226847 9.811856 2.494346 5.019821 0.000000 2.918793 4.893387 9.588716 8.478545 9.378791 7.229061 6.041224 8.582958 7.581331 4.690727 7.940351 7.950242 8.773850 3.457449 8.938905 8.619651 8.629745 8.949711 3.929142 2.182466 3.453550 1.093551 2.179273 7.186956 6.311761 6.163438 9.410636 7.912373 7.960982 9.094761 9.119565 9.649426 5.023277 2.531747 4.349347 0.000000 11.033407 5.548188 0.996199 2.420429 5.357621 4.074240 4.805223 3.277564 5.305470 5.598756 5.727991 6.363320 1.970956 6.812437 4.343024 7.035151 7.559752 7.857090 7.270961 7.794509 8.559488 9.011610 9.329545 3.629204 4.341008 5.658379 3.386661 5.266758 6.444965 7.566416 8.416916 8.887448 6.811712 7.733609 9.087387 9.829768 0.000000 C18H14ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:18,16,17,11,12,19,20,21,22,7,15,9,14,23,6,8,10,13,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,17.3,18.3,20.1,21.1,23.1/rA:37ClO1OO1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s2s7;s9;s9;s3s4s8;s10;s5s8;s11;s12;s16s17;s14;s14;s19;s20;s1s21s22;s6;s7;s7;s8;s11;s12;s16;s17;s18;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3237555 0.1190657 0.1030681 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= 14535 NPrTT= 74444 LenC2= 12279 LenP2D= 38768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.57D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1433.03382218201 -1432.27855465047 0.755267531538 -1432.88250748701 -0.603952836540 -1433.18793393500 -0.305426447985 -1433.40488014518 -0.216946210184 -1433.43143867948 -0.026558534300 -1433.44263559479 -0.011196915308 -1433.44432921751 -0.001693622722 -1433.44451536132 -0.000186143809 -1433.44455097075 -0.000035609436 -1433.44455869981 -0.000007729054 -1433.44476587585 -0.000207176041 -1433.44476520941 0.000000666435 -1433.44476617300 -0.000000963586 -1433.44476635813 -0.000000185132 -1433.44476644195 -0.000000083818 -1433.44476645202 -0.000000010067 -1433.44476645276 -0.000000000744 -1433.44476645284 -0.000000000080 -1433.44476645291 -0.000000000068 -1433.44476645 20 1.427333586944e+03 -7.064228713715e+03 2.352114390403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061404. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.68D+02 1.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.60D+02 2.38D+00. 111 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.18D+00 1.35D-01. 111 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.20D-03 8.67D-03. 96 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.37D-07 5.13D-05. 17 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.78D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 5.56D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.567 -13.522 190.216 22.790 -14.413 195.244 424.571 -39.156 328.508 84.104 -58.327 448.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3913.900S Sun Dec 3 08:15:04 2017 -100.71814 -18.84151 -18.79819 -18.76931 -14.03174 -10.07181 -10.00581 -9.98895 -9.98367 -9.96631 -9.94989 -9.94101 -9.94013 -9.93933 -9.93813 -9.93450 -9.92759 -9.92514 -9.91447 -9.91422 -9.91396 -9.91376 -9.91328 -9.19715 -7.02289 -7.00933 -7.00868 -1.04873 -0.96966 -0.96471 -0.85533 -0.82835 -0.79970 -0.78136 -0.77182 -0.72150 -0.70855 -0.70108 -0.68290 -0.67726 -0.61835 -0.60395 -0.58223 -0.57296 -0.55480 -0.53838 -0.51657 -0.49827 -0.47939 -0.47176 -0.46298 -0.44760 -0.44274 -0.43454 -0.43233 -0.42154 -0.41391 -0.40929 -0.40749 -0.40542 -0.38611 -0.38029 -0.37689 -0.37155 -0.36719 -0.36147 -0.34812 -0.34386 -0.33336 -0.33028 -0.32864 -0.31881 -0.31637 -0.30854 -0.30599 -0.30364 -0.30046 -0.29801 -0.28242 -0.26216 -0.25775 -0.23992 -0.23435 -0.23178 -0.21955 -0.11130 -0.08728 -0.06711 -0.04893 -0.04698 -0.02862 -0.02745 -0.02678 -0.02416 0.01281 0.06189 0.07816 0.08124 0.08321 0.08586 0.09155 0.09883 0.11188 0.11843 0.12587 0.12896 0.13022 0.13448 0.13683 0.14397 0.15062 0.15713 0.16271 0.17387 0.17878 0.18465 0.19126 0.19658 0.21064 0.21838 0.22599 0.22662 0.23286 0.23995 0.24883 0.25405 0.26461 0.26733 0.27399 0.28255 0.28635 0.28870 0.29566 0.30336 0.30756 0.31017 0.31509 0.32507 0.33228 0.33484 0.33819 0.34652 0.35424 0.35657 0.36385 0.36561 0.36844 0.37440 0.37930 0.38247 0.39317 0.39453 0.39746 0.40048 0.40211 0.40848 0.41191 0.42370 0.42997 0.43273 0.44758 0.45181 0.46135 0.46352 0.47241 0.47883 0.48255 0.49519 0.49982 0.50637 0.52051 0.53135 0.54976 0.55475 0.56948 0.57646 0.58070 0.59599 0.60076 0.60695 0.61706 0.61927 0.62534 0.63514 0.65280 0.66120 0.67440 0.68333 0.69082 0.70611 0.71443 0.71809 0.73053 0.75001 0.77315 0.77979 0.78341 0.79615 0.80114 0.81822 0.83546 0.84054 0.86045 0.87387 0.89594 0.91385 0.91811 0.93232 0.93361 0.95707 0.96450 0.97654 0.98514 1.00713 1.01455 1.03319 1.04349 1.06265 1.08201 1.09619 1.10836 1.12578 1.14642 1.16869 1.19243 1.19987 1.23770 1.25752 1.31196 1.32738 1.33913 1.35662 1.37618 1.43959 1.44419 1.51172 1.61099 1.68683 1.71751 5.86000 5.89256 5.89489 8.79618 22.26280 22.32963 22.40408 22.46764 22.52277 22.53805 22.54395 22.55135 22.56275 22.60996 22.63154 22.66023 22.67211 22.67485 22.68516 22.69682 22.75358 22.77859 31.48506 41.42960 41.51567 41.53713 217.69831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O N 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 -0.037251 -0.220487 -0.403692 -0.205554 -0.004697 -0.291750 -0.592961 -0.222998 0.519944 0.145715 -0.440192 -0.377614 0.163108 0.308257 -0.174430 -0.224232 -0.250510 -0.239914 -0.325086 -0.338097 -0.226236 -0.217948 -0.102145 0.276444 0.285554 0.258042 0.307768 0.241837 0.242377 0.229108 0.230039 0.231700 0.258524 0.282884 0.261964 0.262158 0.390372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N C C C C C C C C C C C C C C C C C C -0.037251 -0.220487 -0.013319 -0.205554 -0.004697 -0.015305 -0.049365 0.084770 0.519944 0.145715 -0.198356 -0.135237 0.163108 0.308257 -0.174430 0.004876 -0.020471 -0.008214 -0.066562 -0.055213 0.035728 0.044210 -0.102145 0.00000 -4.20905833e-01 3.25483331e-01 -8.63896118e-01 2.53567475e+02 -1.35216064e+01 1.90215889e+02 2.27895293e+01 -1.44133586e+01 1.95243710e+02 -6.1784 -1.4143 -0.0015 -0.0002 0.0007 3.1733 14.5118 26.0003 31.0496 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 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|A|A|A 14.4707 25.9982 31.0277 34.8513 42.9431 57.6632 58.9546 77.5366 89.1559 120.0156 134.7842 166.8284 193.5319 220.7038 224.4362 252.8731 265.4626 296.3851 322.8218 369.2597 379.4018 403.7358 406.4083 446.9508 453.0420 462.9315 505.8985 527.4951 538.7675 574.4448 612.6635 616.7410 621.8360 631.6753 648.7858 686.5313 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