Gaussian 09 GINC-KIMIK2103 CBGUSER 000131541 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 293.03869999999984 0 1 AuxInfo=1/0/N:9,13,18,16,8,19,14,12,10,17,11,15,2,1,7,5,6,3,4/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,17.1,19.1/rA:30ClClOO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s8;s7s11;s8;s1s11;s3s4s10;s12;s5s6s13;s14;s2s16s18;s8;s9;s9;s10;s13;s13;s7;s16;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27419.inp" -scrdir="/scratch/" chk=000131541.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131541 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 35 35 16 16 16 16 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 16 16 18 18 14 19 15 29 15 17 30 17 10 12 26 9 11 13 20 10 21 22 15 23 12 14 16 17 24 25 18 19 27 19 28 1.7329 1.7213 1.3547 0.9809 1.2217 1.3573 0.9809 1.2217 1.45 1.3907 1.0139 1.5374 1.5172 1.5313 1.0979 1.5274 1.0949 1.1007 1.4954 1.0958 1.4103 1.4042 1.4036 1.5005 1.0973 1.095 1.3932 1.3956 1.089 1.391 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 10 10 12 9 9 9 11 11 13 8 8 8 10 10 21 7 7 7 9 9 15 8 8 12 7 7 11 8 8 8 17 17 24 1 1 11 3 3 4 12 12 19 5 5 6 14 14 19 2 2 16 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 12 26 26 11 13 20 13 20 20 10 21 22 21 22 22 9 15 23 15 23 23 12 14 14 11 16 16 17 24 25 24 25 25 11 18 18 4 10 10 19 27 27 6 13 13 19 28 28 16 18 18 111.9451 111.8901 120.5305 119.1633 118.2347 110.2939 111.8491 105.363 110.7235 109.3868 109.0597 111.4064 111.825 108.3731 110.8988 108.8571 105.2211 110.6511 107.4887 109.0134 110.0512 111.6787 107.8241 120.477 119.637 119.8833 121.7388 119.5514 118.6436 113.255 109.7446 111.7756 108.712 106.6752 106.3872 123.0342 116.4055 120.5415 125.0022 112.3847 122.613 121.0293 119.3422 119.6284 123.8613 109.8556 126.2831 119.8699 120.351 119.7772 119.9601 120.0222 120.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 12 12 12 26 26 26 10 10 26 26 11 11 11 13 13 13 20 20 20 9 9 13 13 20 20 9 9 9 11 11 11 20 20 20 8 8 8 21 21 21 22 22 22 7 7 9 9 23 23 8 8 14 14 8 8 12 12 7 7 11 11 8 8 24 24 25 25 1 1 11 11 12 12 27 27 14 14 28 28 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 15 15 17 17 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 10 6 13 9 15 23 9 15 23 11 16 11 16 10 21 22 10 21 22 10 21 22 12 14 12 14 12 14 17 24 25 17 24 25 17 24 25 7 15 23 7 15 23 7 15 23 3 4 3 4 3 4 7 16 7 16 1 18 1 18 19 27 19 27 5 6 5 6 5 6 19 28 19 28 2 18 2 18 2 16 2 16 -0.0835 -179.9912 0.0615 -179.9775 36.1008 156.2937 -87.0893 -160.5491 -40.3562 76.2607 -9.1229 173.8782 -172.6242 10.3768 49.197 173.9285 -70.5393 -74.4965 50.235 165.7672 167.1423 -68.1262 47.406 -22.813 157.7873 101.5301 -77.8696 -138.2536 42.3467 -57.2165 64.4676 -177.7465 179.3321 -58.9837 58.8022 58.9208 -179.3951 -61.6092 -56.3017 -174.9502 65.3316 178.4493 59.8008 -59.9174 63.1476 -55.501 -175.2192 178.2705 -1.6397 -61.1571 118.9327 60.8765 -119.0338 2.1552 179.1806 -178.4466 -1.4212 -1.521 -179.8877 179.0757 0.7091 178.4242 -1.717 1.3323 -178.8089 150.6858 -29.3544 28.4246 -151.6156 -85.9316 94.0282 -178.3376 1.1558 0.1336 179.627 179.6745 -0.5091 -0.1839 179.6325 179.5782 -0.2381 0.0819 -179.7345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 9079 LenP2D= 29246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.58D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00253 0.00389 0.00588 0.00670 0.00908 0.01392 0.01595 0.01988 0.02090 0.02097 0.02173 0.02180 0.02196 0.02243 0.02258 0.02323 0.03618 0.03656 0.03717 0.04192 0.04530 0.04666 0.04807 0.05230 0.05435 0.05838 0.06002 0.06752 0.07942 0.08769 0.09639 0.12968 0.13838 0.15101 0.15430 0.15605 0.16001 0.16007 0.16185 0.18021 0.18782 0.19577 0.22081 0.23444 0.24074 0.24234 0.24811 0.25010 0.25071 0.25119 0.25390 0.26247 0.27819 0.28548 0.28802 0.29496 0.30430 0.32679 0.32895 0.33655 0.33921 0.34008 0.34084 0.34220 0.34292 0.34816 0.34976 0.35164 0.37821 0.39808 0.41923 0.44459 0.45227 0.45760 0.46049 0.46833 0.48058 0.51232 0.51424 0.52024 0.54604 0.93930 1.05133 RFO step: Lambda=-9.71529233D-08. 1 2 0.00088634 0.00000080 0.00000082 0.00000043 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 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 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 3.46937 3.44587 2.62887 1.88081 2.36409 2.64992 1.88253 2.36376 2.75978 2.63171 1.93216 2.92873 2.88433 2.93613 2.08958 2.93142 2.08079 2.08882 2.88185 2.10527 2.71357 2.66339 2.69393 2.86654 2.08867 2.09233 2.66009 2.64494 2.06756 2.66264 2.06138 1.91889 1.90705 2.14277 2.03640 2.08864 1.92645 1.97091 1.87293 1.92995 1.89693 1.86336 1.92372 1.92858 1.90599 1.91976 1.90088 1.88422 1.92968 1.89186 1.94147 1.97230 1.88453 1.84283 2.09570 2.14901 2.03832 2.10296 2.08057 2.09965 1.97287 1.96226 1.91090 1.90105 1.86909 1.84074 2.07349 2.03314 2.17653 2.15012 1.94318 2.18946 2.07996 2.10039 2.10281 2.12792 1.93518 2.21996 2.02663 2.12661 2.12994 2.07102 2.06695 2.14520 -0.00291 -3.11468 -0.02263 3.10286 0.51793 2.68872 -1.57581 -2.43522 -0.26443 1.75424 -0.01302 3.12681 2.93471 -0.20864 0.91547 3.04101 -1.17210 -1.25479 0.87075 2.94082 2.97982 -1.17783 0.89225 -0.43370 2.68819 1.75989 -1.40141 -2.48329 0.63860 -1.14674 1.01452 3.05443 2.96811 -1.15382 0.88609 0.90746 3.06872 -1.17455 -0.96200 -3.08603 1.16559 -3.09276 1.06639 -0.96517 1.12867 -0.99537 -3.02693 -3.13739 0.03483 -0.99220 2.18003 1.06394 -2.04702 -0.03184 3.11153 3.12824 -0.01157 0.01639 -3.11726 3.13889 0.00523 -3.13222 0.00274 0.00762 -3.14061 2.94703 -0.21172 0.75251 -2.40625 -1.23018 1.89425 -3.12876 0.00837 0.00506 -3.14100 3.13988 0.00341 0.00493 -3.13154 3.13718 -0.00953 0.00005 3.13654 -0.00004 -0.00003 -0.00011 0.00001 0.00016 0.00002 0.00002 0.00008 0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00006 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00023 -0.00024 0.00001 0.00010 -0.00003 -0.00001 -0.00005 0.00018 -0.00007 0.00004 0.00001 0.00007 -0.00006 0.00000 -0.00028 0.00001 0.00002 0.00011 0.00010 0.00004 0.00002 -0.00003 0.00013 0.00002 -0.00001 0.00005 0.00005 0.00001 0.00000 0.00002 0.00009 0.00016 -0.00009 -0.00018 0.00039 0.00000 -0.00011 -0.00003 0.00008 -0.00003 0.00008 0.00004 0.00001 -0.00002 0.00008 0.00007 -0.00018 0.00007 -0.00020 -0.00029 0.00046 0.00016 -0.00022 0.00007 -0.00009 0.00002 -0.00003 0.00005 -0.00003 0.00003 -0.00009 0.00019 -0.00009 -0.00003 -0.00002 0.00009 -0.00003 -0.00007 0.00001 0.00023 -0.00024 0.00008 -0.00003 -0.00005 0.00004 -0.00007 0.00003 0.00009 -0.00006 -0.00003 0.00002 0.00009 -0.00010 0.00041 0.00079 0.00005 0.00009 0.00031 0.00080 0.00025 -0.00047 0.00002 -0.00053 -0.00029 -0.00038 0.00045 0.00036 -0.00022 -0.00009 -0.00032 -0.00025 -0.00012 -0.00035 -0.00027 -0.00014 -0.00037 0.00023 0.00031 0.00015 0.00023 0.00028 0.00036 -0.00043 -0.00059 -0.00054 -0.00042 -0.00058 -0.00053 -0.00047 -0.00063 -0.00058 -0.00007 -0.00019 -0.00027 -0.00015 -0.00027 -0.00036 -0.00002 -0.00014 -0.00023 0.00183 0.00221 0.00209 0.00246 0.00239 0.00276 0.00004 0.00013 -0.00004 0.00006 -0.00006 -0.00011 0.00002 -0.00003 0.00005 -0.00002 -0.00004 -0.00011 0.00097 0.00100 0.00112 0.00116 0.00120 0.00124 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00007 0.00007 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00008 0.00001 0.00008 0.00003 0.00001 0.00009 0.00002 0.00004 0.00000 0.00007 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00003 0.00008 0.00001 -0.00002 0.00002 0.00002 -0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00020 0.00002 0.00001 0.00006 0.00002 0.00010 0.00002 -0.00002 -0.00005 -0.00008 0.00001 -0.00007 0.00000 0.00003 -0.00005 0.00008 0.00000 0.00003 0.00004 0.00009 -0.00003 -0.00012 0.00000 0.00004 -0.00004 -0.00001 -0.00005 0.00005 -0.00006 0.00010 0.00005 -0.00006 0.00000 -0.00003 -0.00007 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00004 -0.00005 -0.00011 0.00015 0.00007 0.00020 0.00009 -0.00052 -0.00039 -0.00050 -0.00013 0.00008 0.00047 0.00068 -0.00004 -0.00005 0.00001 -0.00010 -0.00011 -0.00005 -0.00007 -0.00008 -0.00002 -0.00001 -0.00017 0.00012 -0.00004 -0.00001 -0.00018 0.00006 0.00002 0.00007 -0.00003 -0.00007 -0.00002 0.00009 0.00004 0.00010 0.00004 -0.00006 0.00006 0.00010 0.00000 0.00012 0.00001 -0.00009 0.00004 0.00028 0.00026 0.00036 0.00034 0.00029 0.00027 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0.00100 0.00034 -0.00099 -0.00037 -0.00103 -0.00042 -0.00030 0.00092 0.00104 -0.00026 -0.00013 -0.00031 -0.00035 -0.00023 -0.00040 -0.00034 -0.00022 -0.00039 0.00022 0.00014 0.00027 0.00019 0.00027 0.00018 -0.00037 -0.00057 -0.00047 -0.00045 -0.00065 -0.00054 -0.00039 -0.00059 -0.00049 -0.00003 -0.00024 -0.00021 -0.00006 -0.00027 -0.00024 -0.00001 -0.00022 -0.00019 0.00211 0.00247 0.00244 0.00280 0.00268 0.00304 0.00014 0.00002 0.00022 0.00010 -0.00012 0.00004 -0.00019 -0.00004 -0.00020 -0.00010 -0.00008 0.00002 0.00174 0.00205 0.00185 0.00216 0.00199 0.00230 0.00011 0.00008 -0.00004 -0.00008 0.00007 -0.00001 -0.00003 -0.00010 -0.00001 0.00007 0.00002 0.00010 3.46917 3.44567 2.62855 1.88082 2.36427 2.64992 1.88253 2.36380 2.75998 2.63168 1.93219 2.92881 2.88442 2.93607 2.08958 2.93108 2.08081 2.08881 2.88204 2.10538 2.71359 2.66344 2.69392 2.86662 2.08870 2.09233 2.66013 2.64497 2.06757 2.66266 2.06140 1.91897 1.90701 2.14270 2.03623 2.08909 1.92647 1.97090 1.87291 1.93001 1.89685 1.86336 1.92378 1.92851 1.90597 1.91986 1.90090 1.88412 1.92975 1.89169 1.94122 1.97285 1.88466 1.84248 2.09577 2.14895 2.03831 2.10292 2.08058 2.09968 1.97285 1.96227 1.91114 1.90090 1.86905 1.84070 2.07351 2.03318 2.17647 2.15013 1.94342 2.18921 2.08000 2.10036 2.10280 2.12795 1.93513 2.21998 2.02673 2.12652 2.12992 2.07106 2.06701 2.14510 -0.00253 -3.11395 -0.02269 3.10309 0.51831 2.68971 -1.57547 -2.43621 -0.26480 1.75320 -0.01344 3.12651 2.93563 -0.20761 0.91521 3.04088 -1.17241 -1.25514 0.87052 2.94042 2.97947 -1.17805 0.89185 -0.43348 2.68833 1.76016 -1.40122 -2.48302 0.63878 -1.14711 1.01395 3.05396 2.96766 -1.15447 0.88555 0.90707 3.06813 -1.17504 -0.96203 -3.08627 1.16538 -3.09281 1.06612 -0.96541 1.12866 -0.99559 -3.02712 -3.13528 0.03730 -0.98975 2.18283 1.06662 -2.04398 -0.03170 3.11156 3.12846 -0.01147 0.01628 -3.11722 3.13869 0.00519 -3.13242 0.00264 0.00753 -3.14059 2.94877 -0.20967 0.75435 -2.40408 -1.22819 1.89655 -3.12865 0.00845 0.00502 -3.14107 3.13995 0.00340 0.00490 -3.13165 3.13717 -0.00946 0.00008 3.13664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000020 0.005653 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444297e-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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 16 16 18 18 14 19 15 29 15 17 30 17 10 12 26 9 11 13 20 10 21 22 15 23 12 14 16 17 24 25 18 19 27 19 28 1.8359 1.8235 1.3911 0.9953 1.251 1.4023 0.9962 1.2508 1.4604 1.3926 1.0225 1.5498 1.5263 1.5537 1.1058 1.5512 1.1011 1.1054 1.525 1.1141 1.436 1.4094 1.4256 1.5169 1.1053 1.1072 1.4077 1.3996 1.0941 1.409 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 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 15 17 10 10 12 9 9 9 11 11 13 8 8 8 10 10 21 7 7 7 9 9 15 8 8 12 7 7 11 8 8 8 17 17 24 1 1 11 3 3 4 12 12 19 5 5 6 14 14 19 2 2 16 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 30 12 26 26 11 13 20 13 20 20 10 21 22 21 22 22 9 15 23 15 23 23 12 14 14 11 16 16 17 24 25 24 25 25 11 18 18 4 10 10 19 27 27 6 13 13 19 28 28 16 18 18 109.9443 109.2661 122.772 116.677 119.67 110.3774 112.9249 107.3107 110.5781 108.6862 106.7626 110.2212 110.4993 109.205 109.994 108.9124 107.9578 110.5626 108.3958 111.2383 113.0047 107.9759 105.5862 120.0747 123.129 116.7872 120.4905 119.2081 120.3014 113.0371 112.4292 109.4867 108.922 107.0911 105.4669 118.802 116.4904 124.7061 123.1929 111.3361 125.4466 119.1729 120.3438 120.4823 121.9206 110.8779 127.1942 116.1172 121.846 122.0363 118.6608 118.4276 122.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 12 12 12 26 26 26 10 10 26 26 11 11 11 13 13 13 20 20 20 9 9 13 13 20 20 9 9 9 11 11 11 20 20 20 8 8 8 21 21 21 22 22 22 7 7 9 9 23 23 8 8 14 14 8 8 12 12 7 7 11 11 8 8 24 24 25 25 1 1 11 11 12 12 27 27 14 14 28 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 15 15 17 17 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 10 6 13 9 15 23 9 15 23 11 16 11 16 10 21 22 10 21 22 10 21 22 12 14 12 14 12 14 17 24 25 17 24 25 17 24 25 7 15 23 7 15 23 7 15 23 3 4 3 4 3 4 7 16 7 16 1 18 1 18 19 27 19 27 5 6 5 6 5 6 19 28 19 28 2 18 2 18 2 16 2 -0.1667 -178.4581 -1.2965 177.7808 29.675 154.0521 -90.2871 -139.5276 -15.1505 100.5103 -0.7457 179.1533 168.1466 -11.9544 52.4524 174.2371 -67.1564 -71.8943 49.8904 168.4968 170.7309 -67.4845 51.122 -24.8492 154.0219 100.8341 -80.2948 -142.282 36.5891 -65.7033 58.1277 175.0061 170.0599 -66.109 50.7693 51.9937 175.8247 -67.2969 -55.1183 -176.8165 66.7835 -177.202 61.0998 -55.3002 64.6678 -57.0304 -173.4304 -179.7593 1.9958 -56.8488 124.9063 60.9593 -117.2856 -1.8243 178.2778 179.2347 -0.6632 0.9392 -178.6058 179.8449 0.2998 -179.4628 0.1572 0.4364 -179.9436 168.8524 -12.1308 43.1155 -137.8677 -70.4842 108.5326 -179.2647 0.4796 0.2898 -179.9658 179.9019 0.1954 0.2824 -179.4241 179.7469 -0.5459 0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.03869999999984 AuxInfo=1/0/N:9,13,18,16,8,19,14,12,10,17,11,15,2,1,7,5,6,3,4/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,17.1,19.1/rA:30ClClOO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s8;s7s11;s8;s1s11;s3s4s10;s12;s5s6s13;s14;s2s16s18;s8;s9;s9;s10;s13;s13;s7;s16;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.346772 0.000000 7.421113 8.694389 0.000000 7.458455 7.321401 2.286150 0.000000 5.510243 8.921690 5.078168 6.569087 0.000000 4.751941 8.870137 4.867943 6.354280 2.276515 0.000000 5.208187 5.114019 3.596219 2.613912 5.431943 5.389269 0.000000 3.102223 6.037863 4.334667 4.711981 3.650520 2.920971 2.914458 0.000000 4.563314 6.739536 2.884431 3.422823 3.986631 3.198101 2.448989 1.537372 0.000000 5.437501 6.440083 2.369482 2.387090 4.418177 4.340890 1.449982 2.531907 1.527402 0.000000 2.761807 4.520810 5.105696 4.804673 4.805205 4.395137 2.446735 1.517202 2.506672 2.876192 0.000000 4.058322 4.016315 4.782879 3.936959 5.531172 5.387042 1.390682 2.541939 2.823955 2.466812 1.410327 0.000000 3.456963 6.735096 4.779350 5.547206 2.340381 2.431822 3.752548 1.531307 2.541791 3.172167 2.508196 3.452785 0.000000 1.732881 3.995138 6.494095 6.136993 5.539779 5.070898 3.719417 2.525994 3.789614 4.279209 1.404186 2.436007 3.222989 0.000000 6.798585 7.445576 1.354695 1.221713 5.386492 5.201291 2.375283 3.846326 2.476992 1.495419 4.244985 3.659012 4.528640 5.639106 0.000000 4.513624 2.703666 5.995421 4.762486 6.761602 6.704579 2.414472 3.819190 4.206542 3.746112 2.420142 1.403638 4.646561 2.782991 4.763245 0.000000 4.483784 8.217430 4.719677 6.053209 1.357291 1.221670 4.800702 2.531991 3.012366 3.833649 3.860786 4.769835 1.500543 4.583845 4.893799 6.051884 0.000000 2.662961 2.700647 7.421139 6.686667 6.761026 6.452444 4.205014 3.812761 4.905042 5.116231 2.429225 2.814982 4.477411 1.393234 6.400707 2.413419 5.903096 0.000000 3.970738 1.721301 7.207906 6.100287 7.296042 7.158688 3.698112 4.316590 5.071276 4.902355 2.799533 2.436666 5.064403 2.409598 6.033898 1.395574 6.530898 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1.409009 0.000000 2.730496 6.615576 5.031269 5.649926 4.056639 2.680955 3.862210 1.105757 2.155105 3.478335 2.152631 3.385501 2.151228 2.744454 4.703081 4.569670 2.707747 4.118676 4.824195 0.000000 5.197161 7.936504 2.650438 4.002676 3.891067 2.594925 3.423982 2.193078 1.101106 2.187885 3.483242 3.918170 2.768511 4.710611 2.829550 5.329931 2.761614 5.950023 6.157654 2.544013 0.000000 4.789303 6.782064 3.247369 3.561962 5.325220 3.910717 2.758240 2.179631 1.105356 2.177083 2.820403 3.044156 3.522562 3.980547 2.782773 4.288420 4.057212 5.019167 5.093895 2.418531 1.784590 0.000000 5.740657 7.021107 2.629034 3.113639 4.149996 4.209878 2.133702 2.816273 2.171213 1.114061 3.323341 3.051978 2.860161 4.676453 2.116545 4.306858 3.574831 5.602632 5.400101 3.832046 2.470857 3.081476 0.000000 4.345331 6.881891 4.572343 5.270885 2.539843 3.248990 3.398180 2.223998 2.862366 2.883882 2.865815 3.400743 1.105276 3.795168 4.251700 4.586898 2.147099 4.895653 5.182517 3.096209 3.079399 3.905563 2.244439 0.000000 2.892770 6.651558 5.925741 6.572693 2.719455 3.087923 4.367227 2.188096 3.532720 4.109898 2.700783 3.815664 1.107213 3.005194 5.576316 4.829376 2.124652 4.212584 4.959143 2.526652 3.812069 4.347736 3.803767 1.760759 0.000000 6.159971 5.258125 3.850856 2.299666 6.658575 6.360790 1.022453 3.918007 3.322020 2.125794 3.372698 2.096315 4.717224 4.513797 2.477889 2.627846 5.852346 4.831645 4.016267 4.833633 4.205239 3.436254 2.766856 4.309567 5.360441 0.000000 5.720027 2.904561 6.216965 4.646187 7.794403 7.615395 2.671694 4.756831 4.873425 4.131310 3.474917 2.192078 5.564116 3.884642 4.866336 1.094106 6.987916 3.452297 2.170183 5.516243 5.933743 4.871829 4.645592 5.286283 5.762566 2.435677 0.000000 2.892309 2.935300 8.593166 7.941081 7.533394 7.206821 5.343973 4.771027 5.947043 6.270918 3.479727 3.951579 5.370079 2.189026 7.585467 3.458475 6.680608 1.090836 2.192225 4.830181 6.878745 5.962933 6.640004 5.740924 4.818223 5.907165 4.355605 0.000000 8.457621 9.507141 0.995280 2.418086 6.545826 5.851939 4.384116 5.349453 3.863009 3.282317 6.077675 5.642904 5.834226 7.471654 1.967339 6.764826 5.899940 8.379123 8.020084 5.954925 3.566951 4.010140 3.529028 5.543795 6.920620 4.384717 6.799354 9.440956 0.000000 6.041220 10.129380 6.014551 7.698726 0.996190 2.395533 6.567291 4.517923 4.928708 5.543138 5.782314 6.671922 3.273657 6.450489 6.469630 7.947323 1.969932 7.752783 8.386584 4.637409 4.310186 5.865411 4.884642 3.491690 3.594909 7.469486 8.715347 8.382228 6.860723 0.000000 0.3534483 0.2142085 0.1432407 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= 216 216 216 217 217 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 9020 LenP2D= 28929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 216 216 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1738.03675678171 -1737.98686376286 0.049893018847 -1738.32176751439 -0.334903751531 -1738.17848686153 0.143280652863 -1738.44535112579 -0.266864264254 -1738.47536406981 -0.030012944024 -1738.47623656747 -0.000872497666 -1738.47640091229 -0.000164344812 -1738.47642241280 -0.000021500510 -1738.47642413413 -0.000001721331 -1738.47642389863 0.000000235493 -1738.47642446471 -0.000000566080 -1738.47642465871 -0.000000193994 -1738.47642473196 -0.000000073252 -1738.47642473371 -0.000000001749 -1738.47642473404 -0.000000000327 -1738.47642473403 0.000000000007 -1738.47642473408 -0.000000000055 -1738.47642473 18 1.733438539363e+03 -7.488784126180e+03 2.322661651610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956805. IVT= 177754 IEndB= 177754 NGot= 2818572288 MDV= 2477619864 LenX= 2477619864 LenY= 2477567439 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50778022e+00 -4.07097144e-01 7.91900082e-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 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010216740 0.037031425 -0.012973401 0.041532946 -0.012594609 0.007710977 -0.022584222 0.014006237 0.001021533 0.009936866 -0.046102725 -0.007823699 -0.008188941 0.000605500 0.030033507 -0.021947289 0.010218127 -0.039616242 0.008727815 0.013196628 0.001260279 -0.002784210 -0.004132383 -0.006750293 0.001317349 0.003228973 -0.006889415 0.005291821 -0.002036124 0.003164897 -0.017304446 0.021570862 -0.007270193 0.001429389 -0.005654531 -0.002199995 0.001018713 -0.004707798 0.005855769 0.008852653 -0.040551940 0.012339034 0.005536013 0.017389711 0.006593582 0.009673700 -0.012536729 0.006449944 0.027546238 -0.010570631 0.011219106 0.017794480 0.014386541 -0.002338826 -0.039194243 0.002510886 -0.004018744 0.001163674 0.006350872 -0.002358488 -0.004066262 0.002164933 0.003307942 0.002836537 -0.003376169 -0.002371928 -0.009382538 0.007709541 0.006970469 0.000380671 -0.000028201 0.005234910 0.006890759 0.004578193 0.000052405 -0.001161930 -0.006605781 -0.002137763 0.001587820 -0.004559885 0.001222078 0.002588211 0.002900176 -0.000646240 -0.005568235 -0.009667541 -0.002942866 -0.011706597 0.005276444 -0.002098338 0.046102725 0.013928278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1738.49990382099 -1738.49994267655 -0.000038855564 -1738.49994267644 0.000000000111 -1738.49994285205 -0.000000175606 -1738.49994299130 -0.000000139256 -1738.49994300245 -0.000000011151 -1738.49994300280 -0.000000000348 -1738.49994300286 -0.000000000062 -1738.49994300286 0.000000000004 -1738.49994300 9 1.732167955287e+03 -7.422990985665e+03 2.290471500206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956805. IVT= 177754 IEndB= 177754 NGot= 2818572288 MDV= 2477619864 LenX= 2477619864 LenY= 2477567439 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= 26106 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 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 -100.712129 -100.706084 -18.839941 -18.821967 -18.797686 -18.780193 -14.032992 -10.066403 -10.051241 -9.982417 -9.977634 -9.975701 -9.974491 -9.936733 -9.932862 -9.931708 -9.922896 -9.921727 -9.921459 -9.191132 -9.185095 -7.016693 -7.010931 -7.003316 -7.002898 -6.997082 -6.996754 -1.047999 -1.028749 -0.968782 -0.948879 -0.889213 -0.823904 -0.795428 -0.764982 -0.757635 -0.719893 -0.689568 -0.673697 -0.645814 -0.600507 -0.589368 -0.566320 -0.554289 -0.513056 -0.503383 -0.478647 -0.474195 -0.462726 -0.443686 -0.442797 -0.434815 -0.431486 -0.424240 -0.409697 -0.403161 -0.398824 -0.383053 -0.379949 -0.376232 -0.369436 -0.354164 -0.350297 -0.347897 -0.330498 -0.320623 -0.318292 -0.311879 -0.304882 -0.300949 -0.287840 -0.279178 -0.270968 -0.263993 -0.255686 -0.246901 -0.223220 -0.189606 -0.079421 -0.065074 -0.053149 -0.040709 -0.039645 0.000182 0.013037 0.029055 0.056925 0.067411 0.080138 0.086013 0.107463 0.115742 0.119465 0.129515 0.135903 0.138450 0.142317 0.143750 0.151187 0.154972 0.169299 0.181244 0.188859 0.191312 0.209282 0.214018 0.222821 0.239598 0.252318 0.261748 0.264532 0.271205 0.275756 0.285104 0.292456 0.305802 0.310071 0.321477 0.324808 0.335103 0.342397 0.350502 0.354798 0.362086 0.369534 0.377198 0.386492 0.393834 0.399067 0.407048 0.412306 0.418679 0.437420 0.441911 0.450917 0.457091 0.476694 0.478906 0.484361 0.500744 0.507108 0.514045 0.537070 0.547494 0.555935 0.566179 0.577443 0.592250 0.594269 0.605532 0.630422 0.637813 0.646168 0.648463 0.663624 0.683511 0.688736 0.700652 0.707748 0.717086 0.734860 0.741549 0.760734 0.766415 0.769577 0.788947 0.806964 0.831963 0.845419 0.851082 0.857588 0.872204 0.898887 0.915466 0.920634 0.939263 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N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97479 1.00985 1.08870 0.93074 1.80271 1.78423 1.80052 0.22719 0.22884 0.22793 0.92383 0.68650 0.88990 0.95369 0.61986 0.94336 0.74383 1.22402 0.97463 1.01029 1.08847 0.92911 1.78392 1.80151 1.80209 0.22876 0.22739 0.22787 0.68380 0.90759 0.90942 0.60480 0.93695 0.97172 1.13236 0.85938 0.95456 0.88725 1.02697 1.16722 1.25463 0.24598 0.37853 0.49558 1.13255 0.85915 0.97769 0.85557 1.25168 1.09192 1.02993 0.42398 0.23189 0.37761 1.13238 0.85935 0.95550 0.88965 1.08708 1.19957 1.15544 0.30295 0.44016 0.38837 1.13254 0.85915 0.97740 0.85547 1.19677 1.08240 1.09543 0.37795 0.38873 0.26608 1.15903 0.83126 0.80731 0.75590 0.92976 0.98854 1.21945 0.11283 0.18568 0.48277 1.17428 0.81403 0.71654 0.64341 0.85040 0.88677 0.89632 0.00002 0.08874 0.12858 1.17426 0.81416 0.72113 0.67644 0.94090 0.85063 0.87982 0.23075 0.08508 0.12512 1.17429 0.81408 0.73195 0.58004 0.79394 0.88854 0.93666 0.02486 0.04647 0.15070 1.17425 0.81393 0.74128 0.36014 0.90086 0.88256 0.83990 -0.17203 -0.25133 0.18626 1.17438 0.81389 0.76124 0.36617 0.89066 0.88352 0.80023 -0.06978 -0.05873 0.15610 1.17424 0.81411 0.72652 0.65726 0.86610 0.91396 0.90998 0.12214 0.20078 0.14593 1.17449 0.81376 0.73896 0.78820 0.95286 0.75186 0.82582 0.06534 -0.00209 0.23956 1.17467 0.81387 0.80952 0.23744 0.80208 0.90856 0.71542 0.10472 0.11384 0.18299 1.17425 0.81409 0.74003 0.54496 0.88819 0.92638 0.83965 0.05680 0.19317 0.24761 1.17472 0.81395 0.81195 0.24111 0.86684 0.74237 0.80291 0.13549 0.16507 0.06290 1.17429 0.81408 0.74411 0.52246 0.91431 0.90228 0.82939 0.11197 0.07829 0.21952 1.17450 0.81396 0.74953 0.65960 0.77362 0.92751 0.83107 -0.06637 -0.01589 0.22511 0.50830 0.20025 0.50949 0.21998 0.51150 0.24976 0.51015 0.22603 0.50844 0.22674 0.50254 0.20732 0.48649 0.17789 0.51005 0.23314 0.50723 0.21095 0.47016 0.13598 0.47226 0.14831 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 Cl Cl O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.060478 -0.056177 -0.402456 -0.231955 -0.410446 -0.231933 -0.472527 -0.199111 -0.498289 -0.141533 0.524187 0.282331 -0.531016 -0.348757 0.136896 -0.425128 0.182699 -0.310696 -0.072635 0.291459 0.270526 0.238736 0.263813 0.264816 0.290140 0.335619 0.256807 0.281816 0.393864 0.379430 0.00000 -1.53630572e+00 -4.94759999e-01 5.18257081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9049 -1.2576 1.3173 4.3087 -122.3745 -123.6825 -127.1386 5.2059 -4.1221 3.5490 2.0241 0.7160 -2.7401 5.2059 -4.1221 3.5490 -247.7226 -22.1063 -4.9539 -82.2918 -25.6282 14.0703 -47.9790 -28.0340 18.0037 -24.7727 -5257.5768 -3168.2082 -458.3729 152.0664 -126.9536 -34.9630 80.9914 -3.8769 41.0540 -1116.9549 -1000.5840 -604.5060 124.3426 -29.2945 24.9432 0 -1738.499943 8.469E-9 4.318E-5 1.5048517,0.5323146,-2.0371662,3.8704572,-3.0646685,2.6386229 C01 [X(C12H11Cl2N1O4)] -1.5363057 -0.49476 0.5182571 @ 0.000000596 -0.000044093 0.000003532 -0.000031089 0.000011485 -0.000012790 0.000118189 -0.000024844 0.000016489 0.000066904 -0.000140995 0.000017660 0.000003543 -0.000006336 0.000026614 -0.000043641 -0.000011228 -0.000068146 0.000077979 -0.000015447 0.000009610 -0.000033472 0.000020099 0.000001845 0.000011640 -0.000053493 0.000038911 -0.000028524 0.000101604 -0.000079158 -0.000007970 -0.000022372 0.000007393 0.000013730 0.000040373 -0.000011325 0.000016416 -0.000045632 -0.000010609 0.000019536 0.000076624 -0.000022530 -0.000211593 0.000125525 -0.000012812 -0.000009296 -0.000004065 0.000000685 0.000050795 0.000034187 0.000055392 -0.000017146 -0.000017940 -0.000004512 0.000061147 -0.000022922 0.000007749 0.000002058 0.000001291 0.000000392 -0.000006768 0.000007376 0.000003188 -0.000002406 0.000003572 0.000003950 -0.000000288 -0.000013241 0.000026965 -0.000001592 0.000007348 0.000001628 -0.000000938 0.000014597 0.000002239 -0.000025218 -0.000024646 0.000010473 -0.000001457 -0.000001327 -0.000003255 -0.000000382 0.000005655 -0.000011226 -0.000011198 -0.000008850 0.000011287 -0.000009554 0.000007695 -0.000009638 293.03869999999984 AuxInfo=1/0/N:9,13,18,16,8,19,14,12,10,17,11,15,2,1,7,5,6,3,4/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,17.1,19.1/rA:30ClClOO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s8;s7s11;s8;s1s11;s3s4s10;s12;s5s6s13;s14;s2s16s18;s8;s9;s9;s10;s13;s13;s7;s16;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131541 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H11Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.03869999999984 0 1 AuxInfo=1/0/N:9,13,18,16,8,19,14,12,10,17,11,15,2,1,7,5,6,3,4/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,17.1,19.1/rA:30ClClOO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s8;s7s11;s8;s1s11;s3s4s10;s12;s5s6s13;s14;s2s16s18;s8;s9;s9;s10;s13;s13;s7;s16;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21563.inp" -scrdir="/scratch/" chk=000131541-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 000131541 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 35 35 16 16 16 16 14 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 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 (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| 0.000211 0.000049 0.009206 0.002487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.742011e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.8515661587 228 524 228 78 78 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 30 30 30 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 0 293.03869999999984 AuxInfo=1/0/N:9,13,18,16,8,19,14,12,10,17,11,15,2,1,7,5,6,3,4/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,17.1,19.1/rA:30ClClOO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s8;s7s11;s8;s1s11;s3s4s10;s12;s5s6s13;s14;s2s16s18;s8;s9;s9;s10;s13;s13;s7;s16;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539706 0.000000 7.517934 8.835321 0.000000 7.673983 7.459911 2.325053 0.000000 5.361599 9.189180 5.639731 7.099415 0.000000 4.727780 9.024384 4.966782 6.531105 2.320748 0.000000 5.257348 5.207915 3.660748 2.736399 5.744891 5.414260 0.000000 3.145602 6.181806 4.390300 4.868729 3.784967 2.924403 2.910249 0.000000 4.603375 6.856739 2.941115 3.592227 4.328608 3.234428 2.475995 1.549817 0.000000 5.503805 6.567713 2.409292 2.470542 4.838176 4.388004 1.460414 2.543666 1.551241 0.000000 2.801832 4.655869 5.178486 4.966013 4.936776 4.404495 2.455765 1.526324 2.525659 2.911817 0.000000 4.123805 4.111989 4.853304 4.056250 5.791828 5.431570 1.392640 2.566776 2.852699 2.504809 1.435960 0.000000 3.524923 6.907836 4.839216 5.647809 2.404896 2.481872 3.717954 1.553734 2.586885 3.180346 2.531964 3.483532 0.000000 1.835909 4.076002 6.575560 6.283857 5.614243 5.130517 3.709251 2.582146 3.825068 4.318892 1.409406 2.423349 3.318301 0.000000 6.916691 7.553470 1.391138 1.251025 5.903065 5.318336 2.421600 3.919185 2.565352 1.525010 4.321810 3.711919 4.581614 5.712329 0.000000 4.626109 2.780696 6.065109 4.847024 7.029132 6.778399 2.430898 3.877693 4.250101 3.794645 2.481914 1.425566 4.716841 2.790587 4.802692 0.000000 4.411071 8.389708 4.948770 6.310165 1.402278 1.250847 4.885613 2.561195 3.148743 3.980126 3.888820 4.860247 1.516910 4.630140 5.112040 6.164738 0.000000 2.767227 2.785067 7.540381 6.860560 6.876619 6.532957 4.253153 3.899075 4.975008 5.205042 2.495425 2.860763 4.598332 1.407660 6.507284 2.467252 5.980218 0.000000 4.069674 1.823478 7.270090 6.195262 7.465688 7.209098 3.702932 4.358415 5.093695 4.940861 2.832396 2.436476 5.135007 2.390196 6.073343 1.399641 6.600734 1.409009 0.000000 2.730495 6.615575 5.031269 5.649927 4.056640 2.680955 3.862210 1.105756 2.155105 3.478336 2.152630 3.385500 2.151227 2.744454 4.703081 4.569670 2.707748 4.118676 4.824194 0.000000 5.197160 7.936504 2.650438 4.002676 3.891067 2.594925 3.423982 2.193078 1.101105 2.187885 3.483242 3.918169 2.768511 4.710611 2.829550 5.329931 2.761615 5.950023 6.157653 2.544014 0.000000 4.789303 6.782065 3.247368 3.561962 5.325221 3.910717 2.758240 2.179631 1.105357 2.177083 2.820404 3.044156 3.522563 3.980548 2.782772 4.288421 4.057212 5.019168 5.093895 2.418532 1.784590 0.000000 5.740657 7.021107 2.629034 3.113640 4.149996 4.209878 2.133703 2.816274 2.171213 1.114062 3.323341 3.051978 2.860161 4.676453 2.116545 4.306859 3.574831 5.602632 5.400101 3.832046 2.470856 3.081477 0.000000 4.345331 6.881891 4.572344 5.270886 2.539843 3.248991 3.398181 2.223999 2.862367 2.883883 2.865815 3.400744 1.105276 3.795168 4.251700 4.586898 2.147099 4.895653 5.182516 3.096209 3.079399 3.905564 2.244440 0.000000 2.892770 6.651558 5.925741 6.572693 2.719456 3.087924 4.367227 2.188096 3.532721 4.109899 2.700783 3.815664 1.107213 3.005194 5.576317 4.829376 2.124652 4.212584 4.959142 2.526651 3.812069 4.347737 3.803766 1.760759 0.000000 6.159971 5.258125 3.850856 2.299666 6.658575 6.360791 1.022453 3.918007 3.322020 2.125794 3.372698 2.096315 4.717225 4.513797 2.477890 2.627847 5.852346 4.831646 4.016267 4.833634 4.205239 3.436254 2.766856 4.309568 5.360441 0.000000 5.720027 2.904561 6.216964 4.646187 7.794404 7.615396 2.671694 4.756832 4.873425 4.131310 3.474917 2.192078 5.564116 3.884642 4.866336 1.094107 6.987916 3.452298 2.170183 5.516243 5.933743 4.871830 4.645593 5.286284 5.762566 2.435676 0.000000 2.892309 2.935300 8.593167 7.941082 7.533394 7.206822 5.343973 4.771028 5.947044 6.270918 3.479727 3.951579 5.370079 2.189026 7.585467 3.458475 6.680609 1.090836 2.192225 4.830181 6.878745 5.962935 6.640005 5.740924 4.818223 5.907166 4.355605 0.000000 8.457621 9.507140 0.995280 2.418085 6.545827 5.851939 4.384115 5.349454 3.863008 3.282317 6.077675 5.642904 5.834226 7.471654 1.967338 6.764827 5.899941 8.379123 8.020084 5.954925 3.566952 4.010140 3.529028 5.543796 6.920620 4.384716 6.799354 9.440957 0.000000 6.041219 10.129380 6.014551 7.698726 0.996190 2.395532 6.567291 4.517923 4.928708 5.543138 5.782314 6.671921 3.273657 6.450489 6.469630 7.947324 1.969931 7.752783 8.386584 4.637409 4.310186 5.865411 4.884642 3.491690 3.594909 7.469487 8.715347 8.382229 6.860723 0.000000 C12H11Cl2NO4 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 0 293.03869999999984 AuxInfo=1/0/N:9,13,18,16,8,19,14,12,10,17,11,15,2,1,7,5,6,3,4/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,17.1,19.1/rA:30ClClOO1OO1NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s8;s7s11;s8;s1s11;s3s4s10;s12;s5s6s13;s14;s2s16s18;s8;s9;s9;s10;s13;s13;s7;s16;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3534483 0.2142085 0.1432407 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= 10440 NPrTT= 52433 LenC2= 9020 LenP2D= 28929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 216 216 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1738.08727788570 -1737.98912048477 0.098157400932 -1738.32470778645 -0.335587301685 -1738.23005786716 0.094649919292 -1738.45929557464 -0.229237707483 -1738.49912229744 -0.039826722793 -1738.49958242548 -0.000460128045 -1738.49978575571 -0.000203330226 -1738.49981613214 -0.000030376435 -1738.49982013201 -0.000003999869 -1738.49993152945 -0.000111397436 -1738.49993111034 0.000000419110 -1738.49993175114 -0.000000640797 -1738.49993200852 -0.000000257383 -1738.49993207391 -0.000000065389 -1738.49993207846 -0.000000004555 -1738.49993207859 -0.000000000129 -1738.49993207861 -0.000000000020 -1738.49993207871 -0.000000000095 -1738.49993208 19 1.732168037149e+03 -7.422991164699e+03 2.290471629313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788155. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.26D-14 1.08D-09 XBig12= 3.75D+02 8.35D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.26D-14 1.08D-09 XBig12= 1.10D+02 3.33D+00. 90 vectors produced by pass 2 Test12= 1.26D-14 1.08D-09 XBig12= 6.14D-01 8.72D-02. 90 vectors produced by pass 3 Test12= 1.26D-14 1.08D-09 XBig12= 8.69D-04 3.10D-03. 79 vectors produced by pass 4 Test12= 1.26D-14 1.08D-09 XBig12= 2.06D-07 3.63D-05. 15 vectors produced by pass 5 Test12= 1.26D-14 1.08D-09 XBig12= 2.22D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.08D-09 XBig12= 4.00D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.879 -3.412 181.769 -5.987 10.272 98.437 379.245 -10.330 343.763 -16.703 35.894 185.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.800S 2017-07-16T09:40:38.000+02:00 -100.71212 -100.70608 -18.83994 -18.82197 -18.79768 -18.78020 -14.03299 -10.06640 -10.05124 -9.98242 -9.97763 -9.97570 -9.97449 -9.93673 -9.93286 -9.93171 -9.92290 -9.92173 -9.92146 -9.19113 -9.18509 -7.01669 -7.01093 -7.00331 -7.00289 -6.99708 -6.99675 -1.04800 -1.02875 -0.96878 -0.94888 -0.88921 -0.82390 -0.79543 -0.76498 -0.75763 -0.71989 -0.68957 -0.67370 -0.64581 -0.60051 -0.58937 -0.56632 -0.55429 -0.51306 -0.50338 -0.47865 -0.47420 -0.46273 -0.44369 -0.44280 -0.43481 -0.43149 -0.42424 -0.40970 -0.40316 -0.39882 -0.38305 -0.37995 -0.37623 -0.36944 -0.35416 -0.35030 -0.34790 -0.33050 -0.32062 -0.31829 -0.31188 -0.30488 -0.30095 -0.28784 -0.27918 -0.27096 -0.26399 -0.25568 -0.24690 -0.22322 -0.18960 -0.07942 -0.06508 -0.05315 -0.04071 -0.03964 0.00018 0.01304 0.02905 0.05693 0.06741 0.08014 0.08601 0.10746 0.11574 0.11947 0.12952 0.13590 0.13845 0.14231 0.14375 0.15118 0.15497 0.16930 0.18124 0.18886 0.19131 0.20928 0.21401 0.22282 0.23959 0.25231 0.26174 0.26453 0.27120 0.27576 0.28511 0.29246 0.30580 0.31007 0.32148 0.32480 0.33510 0.34240 0.35051 0.35479 0.36209 0.36954 0.37719 0.38651 0.39383 0.39907 0.40705 0.41232 0.41868 0.43742 0.44192 0.45091 0.45709 0.47670 0.47891 0.48436 0.50074 0.50712 0.51403 0.53707 0.54749 0.55594 0.56617 0.57745 0.59224 0.59427 0.60553 0.63042 0.63781 0.64617 0.64846 0.66362 0.68351 0.68874 0.70065 0.70775 0.71709 0.73486 0.74155 0.76074 0.76643 0.76958 0.78896 0.80697 0.83197 0.84543 0.85109 0.85758 0.87220 0.89889 0.91547 0.92064 0.93926 0.94416 0.96362 0.98690 0.99955 1.00943 1.04616 1.08178 1.08350 1.09809 1.13730 1.15727 1.16636 1.19789 1.20787 1.26013 1.27831 1.32769 1.38513 1.38923 1.43154 1.52569 1.57528 1.58210 1.67350 1.69145 5.87049 5.88461 5.90119 5.90813 5.91064 5.93911 8.78951 8.86888 22.27491 22.38504 22.39854 22.50689 22.55776 22.59630 22.61053 22.64429 22.66902 22.67319 22.70407 22.77987 31.52972 41.43190 41.44517 41.49811 41.52219 217.68589 217.78222 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 Cl Cl O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.060476 -0.056186 -0.402462 -0.231969 -0.410440 -0.231927 -0.472516 -0.199182 -0.498325 -0.141481 0.524186 0.282266 -0.530929 -0.348761 0.136903 -0.425088 0.182663 -0.310680 -0.072630 0.291485 0.270533 0.238756 0.263804 0.264804 0.290136 0.335617 0.256796 0.281808 0.393864 0.379431 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 Cl Cl O O O O N C C C C C C C C C C C C -0.060476 -0.056186 -0.008598 -0.231969 -0.031009 -0.231927 -0.136899 0.092303 0.010964 0.122323 0.524186 0.282266 0.024012 -0.348761 0.136903 -0.168292 0.182663 -0.028873 -0.072630 0.00000 1.52082219e+00 5.47246417e-01 5.11346450e-01 2.24878897e+02 -3.41232910e+00 1.81768776e+02 -5.98733154e+00 1.02724315e+01 9.84367941e+01 -6.5168 -5.1520 -0.0015 -0.0011 -0.0008 6.8853 26.9177 33.8566 49.5304 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 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 26.9056 33.8489 49.5261 51.9897 62.0195 107.5009 138.1453 150.2944 157.0613 172.3529 187.8611 209.9408 220.1609 266.3503 292.4434 328.6673 369.5771 381.4649 404.4687 449.4550 462.9302 477.6511 497.9039 531.8088 539.2816 553.9237 571.4499 573.3864 583.3708 613.3120 643.3002 661.3970 681.4067 711.3990 725.4780 793.2012 813.3838 845.3985 862.0435 880.6949 904.6602 918.5179 932.8215 982.8107 1041.0983 1052.6723 1066.6713 1096.0295 1098.7553 1149.4130 1175.4059 1189.9411 1198.2120 1221.1266 1240.9330 1258.8057 1280.5644 1285.6507 1309.8728 1317.3178 1335.4457 1350.6805 1362.9537 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