Gaussian 09 GINC-KIMIK2032 CBGUSER 000295314 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.1535999999997 0 1 AuxInfo=1/0/N:23,24,20,25,26,16,17,27,28,18,19,13,11,12,7,8,21,22,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s1s11;s2s12;s11;s12;s18;s19;s21s25;s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21695.inp" -scrdir="/scratch/" chk=000295314.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 000295314 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 26 26 27 28 21 22 14 15 9 14 30 10 15 31 13 14 16 13 15 17 11 18 12 19 21 23 22 24 29 20 32 20 33 25 34 26 35 36 27 28 37 38 39 40 41 42 27 43 28 44 45 46 1.7296 1.7297 1.2129 1.2135 1.4316 1.4098 1.0285 1.4318 1.409 1.0284 1.4007 1.5024 1.4008 1.399 1.5027 1.4025 1.4214 1.4058 1.4214 1.4058 1.401 1.4926 1.4009 1.4925 1.0935 1.398 1.0916 1.3977 1.0935 1.3953 1.0975 1.3953 1.0974 1.0907 1.3951 1.3951 1.103 1.1031 1.097 1.1029 1.097 1.1032 1.3966 1.0909 1.3965 1.0908 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 14 10 10 15 13 13 14 13 13 15 5 5 11 6 6 12 9 9 21 10 10 22 7 7 8 3 3 5 4 4 6 7 7 20 8 8 20 9 9 25 10 10 26 16 16 17 1 1 11 2 2 12 11 11 11 37 37 38 12 12 12 40 40 41 18 18 27 19 19 28 21 21 25 22 22 26 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 30 30 15 31 31 14 16 16 15 17 17 11 18 18 12 19 19 21 23 23 22 24 24 8 29 29 5 7 7 6 8 8 20 32 32 20 33 33 25 34 34 26 35 35 17 36 36 11 27 27 12 28 28 37 38 39 38 39 39 40 41 42 41 42 42 27 43 43 28 44 44 25 45 45 26 46 46 126.4211 115.0643 118.508 126.3703 115.0263 118.5959 118.4036 120.5654 120.9758 121.2605 120.4683 118.2032 118.2405 121.451 120.3083 118.2295 121.4638 120.3065 117.1647 123.6393 119.196 117.1613 123.644 119.1947 119.2575 119.9028 120.8252 123.5258 123.6061 112.8596 123.5247 123.264 113.199 119.7346 120.2981 119.9582 119.8001 119.8076 120.3865 120.3025 120.1757 119.5218 120.3038 120.1669 119.5292 120.1557 119.9607 119.8797 118.6666 118.1164 123.217 118.666 118.1098 123.2243 110.8521 110.8258 114.2282 106.5834 107.0281 106.9344 110.8531 114.2289 110.826 106.9692 106.6123 106.9638 120.614 119.5405 119.8455 120.6147 119.5387 119.8466 118.3935 120.6774 120.9291 118.3894 120.6754 120.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 30 30 9 9 30 30 15 15 31 31 10 10 31 31 14 14 16 16 13 13 16 16 13 13 14 14 15 15 17 17 13 13 17 17 13 13 15 15 5 5 18 18 5 5 11 11 6 6 19 19 6 6 12 12 9 9 23 23 9 9 9 21 21 21 10 10 24 24 10 10 10 22 22 22 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 1 1 11 11 2 2 12 12 18 18 43 43 19 19 44 44 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 18 11 18 3 7 3 7 12 19 12 19 4 8 4 8 8 29 8 29 3 5 3 5 20 32 20 32 7 29 7 29 4 6 4 6 20 33 20 33 21 23 21 23 25 34 25 34 22 24 22 24 26 35 26 35 1 27 1 27 37 38 39 37 38 39 2 28 2 28 40 41 42 40 41 42 17 36 17 36 16 36 16 36 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 21 45 21 45 22 46 22 46 178.3342 -1.838 -0.7116 179.1163 -1.5485 179.4776 177.4678 -1.5061 178.1366 -2.0396 -0.8495 178.9744 -1.8587 179.3804 177.0949 -1.666 178.8405 0.2147 1.5191 -177.1067 -56.2089 122.7641 121.101 -59.926 -0.7396 178.1689 -177.9915 0.9171 -178.5371 0.0757 -1.5902 177.0226 124.6342 -56.6012 -52.3799 126.3847 0.8847 -178.2406 177.9234 -1.2019 179.7783 -0.2247 -0.0515 179.9454 -179.793 0.2511 0.0313 -179.9246 179.8246 -0.1163 -0.0013 -179.9422 -179.805 0.2013 0.0153 -179.9785 -179.9667 0.0398 0.0362 -179.9573 120.8466 -121.0119 -0.1538 -59.1565 58.985 179.8431 179.9877 -0.0045 -0.0687 179.9391 -121.1015 -0.1769 120.7203 58.9588 179.8834 -59.2195 0.0166 179.3043 -178.8957 0.3919 -0.0885 -179.3767 179.0316 -0.2566 0.0036 179.9967 179.9598 -0.0471 -0.0237 179.9532 179.9701 -0.053 -179.9999 -0.0035 -0.0064 179.9901 -179.9958 0.0413 -0.0036 -179.9665 -0.0162 179.9874 179.9908 -0.0057 0.0177 179.9806 -179.9592 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 22578 NPrTT= 114166 LenC2= 16691 LenP2D= 50057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.83D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00216 0.00472 0.00511 0.00693 0.01128 0.01289 0.01384 0.01446 0.01497 0.01530 0.01550 0.01690 0.01727 0.01767 0.01819 0.01864 0.01973 0.02006 0.02050 0.02088 0.02090 0.02091 0.02101 0.02105 0.02113 0.02117 0.02121 0.02130 0.02138 0.02142 0.02143 0.02151 0.02156 0.02203 0.02304 0.02403 0.04430 0.04836 0.07042 0.07185 0.07286 0.07324 0.13830 0.15025 0.15363 0.15647 0.15806 0.15897 0.15944 0.15990 0.15999 0.16001 0.16004 0.16013 0.16023 0.16031 0.16039 0.16080 0.16109 0.16592 0.19395 0.21973 0.22060 0.22103 0.22646 0.23196 0.23339 0.23551 0.23655 0.24068 0.24471 0.24712 0.24927 0.24989 0.25085 0.25217 0.25807 0.27458 0.28787 0.30317 0.31031 0.31935 0.32467 0.32861 0.33195 0.33295 0.33346 0.33442 0.33687 0.33816 0.33941 0.34065 0.34150 0.34367 0.34408 0.34581 0.34706 0.34720 0.34735 0.34885 0.34933 0.35021 0.35660 0.38451 0.39225 0.41280 0.41626 0.41731 0.41976 0.42329 0.42504 0.42992 0.43384 0.43840 0.44090 0.44720 0.45311 0.45481 0.45591 0.45749 0.45830 0.46164 0.46400 0.47147 0.48435 0.51326 0.55733 0.63209 0.64275 0.83189 0.98113 RFO step: Lambda=-3.74131621D-08. 1 2 0.00132051 0.00000099 0.00000076 0.00000003 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.46894 3.46985 2.40124 2.39914 2.69115 2.63642 1.92944 2.69013 2.63593 1.92981 2.67596 2.85475 2.68190 2.67160 2.85792 2.68205 2.71505 2.68158 2.71593 2.68197 2.66850 2.86800 2.66834 2.86801 2.07214 2.67028 2.07332 2.66220 2.06837 2.66232 2.06067 2.66230 2.06080 2.06893 2.66148 2.66175 2.09513 2.07828 2.09460 2.07813 2.09444 2.09417 2.66596 2.06874 2.66584 2.06885 2.06538 2.06533 2.24877 2.01286 2.02072 2.24800 2.01058 2.02416 2.03289 2.08076 2.16918 2.16181 2.07913 2.04192 2.03589 2.13056 2.11673 2.03498 2.13083 2.11737 2.03112 2.10556 2.14650 2.03003 2.10537 2.14778 2.11208 2.02743 2.14340 2.16430 2.10964 2.00909 2.16611 2.11037 2.00659 2.09484 2.11482 2.07286 2.09905 2.06243 2.12170 2.08571 2.07864 2.11882 2.08557 2.07919 2.11841 2.09988 2.09117 2.09207 2.08876 2.03582 2.15860 2.08952 2.03442 2.15924 1.94904 1.93662 1.94986 1.86656 1.89102 1.86674 1.93662 1.95130 1.95115 1.86645 1.86641 1.88767 2.11131 2.08630 2.08557 2.11107 2.08640 2.08571 2.06289 2.10095 2.11935 2.06307 2.10070 2.11942 3.12802 -0.01719 0.03267 -3.11254 -0.06827 3.09167 3.02690 -0.09634 -3.13576 0.00880 -0.02802 3.11653 0.06158 -3.09649 -3.04593 0.07918 3.13047 -0.03556 0.01634 3.13349 -0.34946 2.77441 2.76314 -0.39618 -0.02928 3.07271 -3.14113 -0.03914 3.12720 0.01170 0.01407 -3.10142 -2.78706 0.37044 0.32662 -2.79906 -0.03186 3.11259 3.13625 -0.00248 3.13504 -0.00530 -0.00296 3.13989 -3.13355 0.01424 0.00426 -3.13113 -3.13691 0.00257 0.00174 3.14123 3.13528 -0.01042 -0.00322 3.13427 -3.13978 0.00034 0.00052 3.14064 1.07142 -3.13108 -1.04961 -2.06883 0.01186 2.09332 3.14081 0.00032 0.00138 -3.13911 3.13899 -1.06215 1.05708 -0.00486 2.07718 -2.08677 0.01177 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0.00004 -0.00010 0.00002 -0.00012 0.00026 0.00012 0.00009 -0.00005 0.00014 0.00006 0.00001 -0.00007 -0.00010 0.00003 -0.00014 0.00000 -0.00011 -0.00003 0.00003 0.00011 0.00002 0.00005 0.00002 0.00004 -0.00005 -0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00007 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00002 -0.00008 -0.00006 -0.00006 0.00013 -0.00004 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00006 -0.00003 -0.00004 0.00008 -0.00002 -0.00010 0.00012 0.00005 0.00009 -0.00014 -0.00003 0.00001 0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00012 -0.00002 -0.00005 0.00000 -0.00002 -0.00005 0.00001 0.00013 -0.00010 0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00140 -0.00122 -0.00097 -0.00079 0.00043 0.00020 0.00001 -0.00023 -0.00120 -0.00102 -0.00107 -0.00089 0.00001 0.00006 -0.00012 -0.00007 0.00023 0.00026 -0.00008 -0.00004 0.00020 0.00043 0.00052 0.00075 0.00011 0.00009 -0.00022 -0.00024 -0.00024 -0.00028 0.00004 0.00000 0.00011 0.00006 -0.00017 -0.00022 -0.00003 -0.00018 0.00024 0.00008 0.00016 0.00005 -0.00002 -0.00013 -0.00020 0.00006 -0.00001 0.00025 -0.00019 -0.00031 -0.00037 -0.00049 0.00007 0.00022 0.00026 0.00041 -0.00027 0.00001 -0.00016 0.00012 -0.00013 -0.00020 -0.00014 -0.00025 -0.00032 -0.00026 0.00011 0.00022 0.00023 0.00035 0.00191 0.00203 0.00203 0.00177 0.00190 0.00190 -0.00010 -0.00005 -0.00008 -0.00004 0.00006 0.00001 0.00022 0.00017 0.00005 0.00007 -0.00022 -0.00020 0.00002 -0.00007 -0.00014 -0.00023 0.00030 0.00011 0.00003 -0.00016 0.00015 0.00007 0.00004 -0.00005 -0.00006 0.00013 -0.00008 0.00011 -0.00016 -0.00008 -0.00007 0.00001 3.46895 3.46990 2.40126 2.39918 2.69110 2.63639 1.92944 2.69009 2.63599 1.92980 2.67595 2.85475 2.68186 2.67162 2.85792 2.68204 2.71505 2.68158 2.71591 2.68197 2.66850 2.86798 2.66831 2.86801 2.07211 2.67029 2.07333 2.66218 2.06838 2.66232 2.06067 2.66230 2.06080 2.06892 2.66148 2.66175 2.09516 2.07829 2.09453 2.07813 2.09441 2.09417 2.66594 2.06874 2.66583 2.06886 2.06537 2.06532 2.24877 2.01286 2.02071 2.24806 2.01060 2.02408 2.03282 2.08070 2.16931 2.16176 2.07914 2.04195 2.03592 2.13054 2.11671 2.03497 2.13083 2.11738 2.03112 2.10561 2.14646 2.03001 2.10537 2.14780 2.11211 2.02746 2.14334 2.16428 2.10960 2.00917 2.16609 2.11027 2.00670 2.09489 2.11491 2.07272 2.09902 2.06244 2.12172 2.08573 2.07866 2.11877 2.08557 2.07919 2.11842 2.09988 2.09111 2.09212 2.08877 2.03579 2.15862 2.08950 2.03442 2.15927 1.94901 1.93659 1.94999 1.86654 1.89097 1.86674 1.93660 1.95124 1.95116 1.86658 1.86632 1.88769 2.11130 2.08626 2.08562 2.11107 2.08639 2.08573 2.06287 2.10093 2.11938 2.06306 2.10068 2.11944 3.12662 -0.01841 0.03170 -3.11334 -0.06784 3.09187 3.02691 -0.09657 -3.13696 0.00777 -0.02909 3.11564 0.06160 -3.09643 -3.04605 0.07911 3.13070 -0.03530 0.01626 3.13345 -0.34925 2.77484 2.76366 -0.39543 -0.02917 3.07280 -3.14135 -0.03937 3.12696 0.01143 0.01411 -3.10142 -2.78696 0.37050 0.32646 -2.79928 -0.03189 3.11240 3.13649 -0.00240 3.13520 -0.00525 -0.00298 3.13976 -3.13374 0.01431 0.00425 -3.13088 -3.13710 0.00225 0.00138 3.14073 3.13535 -0.01020 -0.00296 3.13468 -3.14006 0.00035 0.00036 3.14076 1.07129 -3.13127 -1.04975 -2.06908 0.01154 2.09306 3.14092 0.00054 0.00162 -3.13876 3.14089 -1.06012 1.05911 -0.00309 2.07908 -2.08487 0.01167 3.14083 -3.09125 0.03791 0.01920 -3.10996 -3.12519 0.02884 -0.00284 3.14140 3.13215 -0.00680 0.00265 -3.14087 -3.13490 0.00477 3.14142 -0.00216 0.00099 3.14059 -3.14125 0.00107 -0.00084 3.14148 0.00027 -3.13931 3.13922 -0.00036 -0.00079 3.14007 -3.14046 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.006921 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.682133e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 26 26 27 28 21 22 14 15 9 14 30 10 15 31 13 14 16 13 15 17 11 18 12 19 21 23 22 24 29 20 32 20 33 25 34 26 35 36 27 28 37 38 39 40 41 42 27 43 28 44 45 46 1.8357 1.8362 1.2707 1.2696 1.4241 1.3951 1.021 1.4236 1.3949 1.0212 1.4161 1.5107 1.4192 1.4138 1.5123 1.4193 1.4367 1.419 1.4372 1.4192 1.4121 1.5177 1.412 1.5177 1.0965 1.413 1.0972 1.4088 1.0945 1.4088 1.0905 1.4088 1.0905 1.0948 1.4084 1.4085 1.1087 1.0998 1.1084 1.0997 1.1083 1.1082 1.4108 1.0947 1.4107 1.0948 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 14 10 10 15 13 13 14 13 13 15 5 5 11 6 6 12 9 9 21 10 10 22 7 7 8 3 3 5 4 4 6 7 7 20 8 8 20 9 9 25 10 10 26 16 16 17 1 1 11 2 2 12 11 11 11 37 37 38 12 12 12 40 40 41 18 18 27 19 19 28 21 21 25 22 22 26 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 14 30 30 15 31 31 14 16 16 15 17 17 11 18 18 12 19 19 21 23 23 22 24 24 8 29 29 5 7 7 6 8 8 20 32 32 20 33 33 25 34 34 26 35 35 17 36 36 11 27 27 12 28 28 37 38 39 38 39 39 40 41 42 41 42 42 27 43 43 28 44 44 25 45 45 26 46 46 128.8448 115.3286 115.7787 128.8009 115.1975 115.9758 116.4757 119.2189 124.2849 123.8623 119.1256 116.9932 116.6477 122.0719 121.28 116.5955 122.0877 121.3166 116.3746 120.6397 122.9856 116.3123 120.6288 123.0588 121.0135 116.1632 122.8077 124.0055 120.8736 115.1124 124.1088 120.9154 114.969 120.0258 121.1704 118.7659 120.2668 118.1686 121.5643 119.5024 119.0972 121.3994 119.4945 119.129 121.3761 120.314 119.815 119.8671 119.6772 116.6439 123.6789 119.7205 116.564 123.7155 111.6715 110.9602 111.7189 106.946 108.3475 106.9563 110.9602 111.801 111.7927 106.9396 106.9376 108.1555 120.969 119.5362 119.4946 120.9556 119.542 119.5024 118.1947 120.3755 121.4297 118.2054 120.361 121.4337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 30 30 9 9 30 30 15 15 31 31 10 10 31 31 14 14 16 16 13 13 16 16 13 13 14 14 15 15 17 17 13 13 17 17 13 13 15 15 5 5 18 18 5 5 11 11 6 6 19 19 6 6 12 12 9 9 23 23 9 9 9 21 21 21 10 10 24 24 10 10 10 22 22 22 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 1 1 11 11 2 2 12 12 18 18 43 43 19 19 44 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 18 11 18 3 7 3 7 12 19 12 19 4 8 4 8 8 29 8 29 3 5 3 5 20 32 20 32 7 29 7 29 4 6 4 6 20 33 20 33 21 23 21 23 25 34 25 34 22 24 22 24 26 35 26 35 1 27 1 27 37 38 39 37 38 39 2 28 2 28 40 41 42 40 41 42 17 36 17 36 16 36 16 36 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 21 45 21 45 22 46 22 179.2222 -0.9852 1.8719 -178.3355 -3.9117 177.1399 173.4286 -5.5198 -179.6655 0.5039 -1.6055 178.564 3.5285 -177.416 -174.5189 4.5366 179.363 -2.0372 0.936 179.5358 -20.0223 158.9621 158.3161 -22.6995 -1.6775 176.0536 -179.9733 -2.2423 179.1754 0.6706 0.8063 -177.6985 -159.687 21.2246 18.7142 -160.3743 -1.8257 178.3382 179.6941 -0.1421 179.6247 -0.3034 -0.1697 179.9022 -179.5389 0.8161 0.2442 -179.4008 -179.732 0.1471 0.0999 179.979 179.6383 -0.5972 -0.1843 179.5802 -179.8964 0.0193 0.0299 179.9456 61.3879 -179.3974 -60.1383 -118.5353 0.6794 119.9385 179.9551 0.0183 0.0793 -179.8575 179.8506 -60.8569 60.5663 -0.2787 119.0137 -119.5631 0.6743 179.9592 -177.111 2.1739 1.0964 -178.1881 -179.0731 1.6424 -0.1654 179.9851 179.4712 -0.3783 0.1506 -179.9544 -179.6085 0.2866 179.973 -0.1304 0.055 179.9516 -179.9888 0.0575 -0.0502 179.9961 0.019 -179.8765 179.8685 -0.0269 -0.036 179.9171 -179.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:23,24,20,25,26,16,17,27,28,18,19,13,11,12,7,8,21,22,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s1s11;s2s12;s11;s12;s18;s19;s21s25;s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.204320 0.000000 6.920631 9.833481 0.000000 11.938105 6.918948 6.240566 0.000000 5.145409 9.988173 2.312538 6.988689 0.000000 10.650589 5.145467 5.784286 2.312276 6.138102 0.000000 7.528666 8.994878 2.396997 4.696145 2.427027 4.350313 0.000000 9.627674 7.534390 4.371180 2.394003 4.691137 2.431390 2.415428 0.000000 4.004073 10.797953 2.933257 8.318122 1.431612 7.350166 3.810276 6.072292 0.000000 11.774934 4.004119 6.992945 2.931896 7.441131 1.431789 5.750156 3.813674 8.579291 0.000000 2.697982 11.351068 4.336627 9.325845 2.448552 8.203001 4.849065 7.014170 1.421352 9.410750 0.000000 11.699993 2.697987 7.569005 4.335241 7.818789 2.448608 6.486918 4.854382 8.822722 1.421404 9.526672 0.000000 8.525823 7.784500 3.036380 3.495112 3.509495 3.025131 1.400674 1.398954 4.823711 4.399260 5.873449 5.214503 0.000000 6.477137 9.555794 1.212941 5.938119 1.409837 5.359370 1.502383 3.780983 2.536492 6.670970 3.787539 7.230262 2.494199 0.000000 10.819779 6.476030 5.435461 1.213514 5.972026 1.409011 3.805308 1.502725 7.291013 2.535347 8.243596 3.786467 2.529246 5.022500 0.000000 7.805449 9.878377 3.477913 5.041810 3.040585 5.055189 1.400847 2.796973 4.410630 6.485300 5.233932 7.313348 2.433069 2.527035 4.298722 0.000000 9.851963 8.566902 5.049591 3.006928 5.041173 3.536339 2.794906 1.402510 6.471657 4.846591 7.291514 5.909895 2.431844 4.296665 2.493453 2.422999 0.000000 4.500104 11.269662 2.801823 8.811454 2.475110 7.934838 4.482096 6.727876 1.405846 9.096251 2.452231 9.352651 5.379905 3.003114 7.856164 5.248662 7.266831 0.000000 13.056062 4.500092 7.847693 2.800254 8.529174 2.475413 6.626525 4.482782 9.708256 1.405839 10.620571 2.452249 5.247888 7.622734 3.002107 7.271921 5.384841 10.153698 0.000000 9.007220 9.682517 4.686304 4.345109 4.359429 4.722996 2.420604 2.422584 5.756414 6.101009 6.498175 7.060684 2.806546 3.805330 3.783659 1.397976 1.397672 6.626108 6.735679 0.000000 1.729568 12.294572 5.259302 10.610239 3.713122 9.436653 6.140093 8.336140 2.408609 10.590696 1.401021 10.625611 7.137551 4.941962 9.529174 6.569284 8.663408 2.770646 11.813276 7.863892 0.000000 12.948846 1.729659 8.842910 5.257517 9.183226 3.713133 7.855133 6.144498 10.145284 2.408541 10.842723 1.400940 6.553515 8.575389 4.940722 8.683454 7.169188 10.617718 2.770545 8.377566 11.897573 0.000000 2.966578 11.202399 5.172822 9.275265 2.925664 8.094928 4.990432 6.923485 2.568772 9.311929 1.492605 9.394375 5.994757 4.326328 8.166531 5.111651 7.016964 3.844664 10.559214 6.189062 2.496171 10.723737 0.000000 10.519130 2.966464 7.165751 5.171822 7.085692 2.925611 6.170131 4.997937 7.965964 2.568797 8.518053 1.492517 5.081422 6.734483 4.325506 7.047983 6.046490 8.568361 3.844635 6.990584 9.558610 2.496010 8.333531 0.000000 3.980713 12.224315 4.132132 10.174851 3.747901 9.214286 5.870578 8.107731 2.429559 10.322244 2.827244 10.477211 6.754022 4.397543 9.208030 6.588932 8.648154 1.395301 11.407745 7.973590 2.397833 11.700620 4.318617 9.607246 0.000000 14.161943 3.980677 9.082320 4.130429 9.786311 3.748186 7.974258 5.871525 10.911048 2.429580 11.797817 2.827260 6.587677 8.906592 4.396528 8.654510 6.760520 11.317766 1.395313 8.117482 12.949079 2.397759 11.738843 4.318542 12.525511 0.000000 2.685497 12.722260 5.212665 11.017761 4.247358 9.914088 6.596656 8.841440 2.815869 11.028423 2.459789 11.083021 7.542881 5.219141 9.984395 7.174784 9.287121 2.425270 12.197374 8.535267 1.395085 12.315989 3.804332 10.078338 1.396563 13.308527 0.000000 14.126667 2.685499 9.545312 5.210850 10.094551 4.247563 8.531766 6.599357 11.123905 2.815899 11.913733 2.459817 7.166762 9.346853 5.218014 9.300475 7.561959 11.544127 2.425251 8.867022 13.002252 1.395101 11.828466 3.804242 12.674557 1.396519 13.377418 0.000000 8.594616 7.237117 2.897140 3.725023 3.741651 2.903051 2.164430 2.172686 4.869197 4.103001 5.988028 4.785449 1.093498 2.686574 2.760802 3.420997 3.426590 5.226371 4.998465 3.899443 7.145921 6.075773 6.283140 4.630391 6.543552 6.250220 7.413491 6.728123 0.000000 5.123762 9.875825 3.205195 6.947698 1.028470 6.032926 2.530578 4.576356 2.086807 7.358412 2.560039 7.708253 3.605089 2.104634 5.894693 2.813446 4.743597 3.362283 8.488522 3.995588 3.951604 9.093322 2.460159 6.921949 4.515410 9.753508 4.766070 10.039040 4.024197 0.000000 9.749933 5.123027 5.383373 3.205549 5.460744 1.028373 3.978706 2.538854 6.616502 2.086465 7.378000 2.559358 2.784118 4.858185 2.104738 4.768210 3.650981 7.274113 3.362121 4.631403 8.595896 3.950854 7.230933 2.459458 8.514260 4.515096 9.126349 4.765555 2.619081 5.307056 0.000000 7.274719 10.857824 3.684434 6.108662 2.923829 6.123721 2.167234 3.888477 4.116945 7.555364 4.818689 8.335961 3.422153 2.746688 5.389946 1.091605 3.411393 4.989738 8.362456 2.161029 6.100932 9.717390 4.689208 7.979537 6.243063 9.743715 6.735996 10.371188 4.321129 2.672043 5.779017 0.000000 10.829420 8.643540 6.118792 2.851999 6.111083 3.771768 3.888328 2.165081 7.542658 4.895178 8.313748 6.030926 3.419458 5.389835 2.682783 3.416139 1.093522 8.359096 5.229250 2.166907 9.696825 7.183026 7.946652 6.344386 9.738872 6.548239 10.358286 7.434519 4.326573 5.755222 4.075500 4.317014 0.000000 5.597455 11.036840 2.070038 8.257961 2.718158 7.549874 4.176640 6.327391 2.175279 8.687218 3.447984 9.042784 4.956658 2.686591 7.387588 5.071148 6.955676 1.097452 9.646230 6.417090 3.868061 10.281148 4.739739 8.406340 2.158784 10.807881 3.414701 11.112272 4.715129 3.729851 6.997643 4.935485 8.044614 0.000000 13.269272 5.597396 7.706904 2.068680 8.519117 2.718337 6.421711 4.174905 9.759746 2.175138 10.740974 3.447907 5.077862 7.509181 2.685716 6.953006 4.945915 10.184283 1.097402 6.317147 11.968446 3.867912 10.703814 4.739619 11.485527 2.158835 12.333166 3.414681 4.959780 8.500713 3.729776 8.039462 4.697161 9.615683 0.000000 9.424620 10.536085 5.580174 5.067642 5.089148 5.630066 3.409919 3.411269 6.424839 6.960579 7.041338 7.936186 3.897147 4.684607 4.651468 2.160309 2.159172 7.348252 7.519820 1.090703 8.392636 9.224650 6.603727 7.885740 8.651436 8.882049 9.131421 9.670158 4.989841 4.630148 5.574782 2.487802 2.494181 7.202628 7.043675 0.000000 2.856774 12.213381 5.909657 10.025035 3.689604 8.979988 5.673399 7.644825 3.294882 10.234840 2.148597 10.368336 6.787331 5.064439 8.956381 5.565124 7.570513 4.478487 11.454248 6.599297 2.804190 11.709708 1.102980 9.331671 4.807207 12.663143 4.134786 12.794909 7.176881 3.196178 8.148410 4.962144 8.458979 5.402378 11.547136 6.852978 0.000000 2.854589 10.913345 5.883841 9.690367 3.693600 8.287038 5.676033 7.407122 3.295582 9.404612 2.148347 9.323164 6.512159 5.056729 8.533687 5.898656 7.584475 4.478359 10.715023 6.888590 2.802674 10.598857 1.103085 8.141298 4.806150 11.818907 4.133174 11.780774 6.707514 3.209053 7.353924 5.600498 8.475907 5.402272 10.966057 7.337042 1.768578 0.000000 4.063493 10.571596 4.821937 8.334264 2.512868 7.221735 4.184950 5.978140 2.736283 8.475424 2.185212 8.637463 5.166115 3.804025 7.238751 4.201229 5.994675 4.134869 9.695144 5.183440 3.440993 9.992091 1.096999 7.653236 4.901421 10.903275 4.640173 11.052277 5.574932 1.729904 6.389553 3.866720 6.893843 4.847211 9.804299 5.595660 1.768792 1.767807 0.000000 10.773736 2.853492 8.005948 5.881693 7.669501 3.693930 6.861950 5.683848 8.530160 3.296297 8.930407 2.148504 5.862720 7.465898 5.055822 7.616191 6.572690 9.242122 4.479411 7.484133 9.964712 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12.462767 5.349767 11.337078 7.739914 10.136320 3.926552 12.462157 3.466446 12.406833 8.811246 6.346019 11.368620 8.215648 10.488106 3.450019 13.709459 9.616858 2.175974 13.650617 4.750856 11.203210 2.189255 14.815840 1.092950 14.806169 8.661732 5.834466 10.505345 7.658146 11.563770 4.362027 13.867687 10.127766 5.420834 4.763940 5.430057 11.526117 10.349013 10.934833 2.519747 15.778709 0.000000 16.629794 2.868617 9.671291 6.345887 11.575422 5.348791 9.601860 7.739012 12.570124 3.926126 13.889608 3.466636 8.199459 10.223731 6.344445 10.483519 8.823345 12.413774 3.449845 10.131867 14.915681 2.175923 14.260282 4.751628 13.597188 2.189221 14.818349 1.092924 7.656325 11.969001 5.831318 11.556543 8.726140 11.465449 4.361789 10.984898 14.128391 15.338522 13.769319 4.765307 5.425421 5.429558 13.644027 2.519897 15.745135 0.000000 0.3041364 0.0479669 0.0419293 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= 295 295 295 295 295 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 114166 LenC2= 16411 LenP2D= 49336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.54D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 296 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2027.04537323720 -2026.92462054445 0.120752692746 -2027.38784136918 -0.463220824724 -2027.38877562270 -0.000934253518 -2027.56646521010 -0.177689587400 -2027.61526348862 -0.048798278519 -2027.61669310891 -0.001429620292 -2027.61728527489 -0.000592165979 -2027.61731020012 -0.000024925237 -2027.61730867318 0.000001526943 -2027.61731969857 -0.000011025390 -2027.61731065056 0.000009048013 -2027.61732399083 -0.000013340274 -2027.61732440873 -0.000000417902 -2027.61732441223 -0.000000003500 -2027.61732441245 -0.000000000222 -2027.61732441243 0.000000000025 -2027.61732441249 -0.000000000063 -2027.61732441 18 2.020965272435e+03 -9.887107881079e+03 3.277313917544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19109273e-01 -3.42797462e-01 1.54339535e+00 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024810112 -0.023809204 0.030947718 0.007750646 -0.045418563 0.003437940 -0.003639284 0.006803157 -0.074192081 0.043433366 0.057814672 -0.015932907 -0.005355309 -0.001566700 0.001598144 0.002728641 -0.004533489 -0.002695080 -0.008208209 -0.005499251 -0.005305871 0.010387594 -0.002208893 -0.002428656 0.009825107 0.005855393 0.005633909 -0.012161552 0.002782371 0.003368064 0.003326883 0.002798638 -0.003097236 -0.001459746 0.005230705 0.000011504 0.002176118 -0.005213569 -0.004312769 0.001452546 -0.009389428 0.072003884 -0.039509890 -0.058356556 0.016999902 -0.008842463 0.000055545 0.004965636 0.005765978 0.007299548 0.005450312 0.006506378 0.008688950 -0.017223818 0.002183452 0.019871084 -0.003756924 0.000563978 0.008407095 0.008188364 0.013029082 0.013534107 -0.020908331 -0.001733496 0.027862606 -0.003146356 0.002884581 -0.000863588 0.012149738 -0.008627418 -0.008383852 0.003874311 -0.003133969 -0.000577822 -0.006686317 0.006016978 0.003367068 -0.002536458 -0.007398072 -0.003770982 -0.005260511 0.009189085 -0.001107631 -0.003081585 -0.000391504 -0.000744997 -0.001354889 0.002786807 0.003337015 -0.008202415 0.001760607 0.008993341 -0.001342933 -0.002977677 0.000464368 0.000403917 0.001210504 0.000095429 -0.000337700 -0.001938175 -0.002678207 0.005366717 -0.000779592 -0.006175028 0.001212399 -0.000478919 0.001986281 0.002146625 -0.000647554 0.000312876 0.001695245 0.000388687 -0.001149319 0.001329909 0.002724454 0.001234666 0.002366908 -0.000299626 -0.001232276 0.001272660 -0.003582602 0.000053782 0.001377680 -0.000884883 -0.001496453 -0.000385129 -0.000787713 0.000041675 -0.002344288 0.001873465 0.001471126 -0.000898332 -0.002765383 -0.001903726 0.000172047 0.002448209 -0.002281962 -0.000542950 0.074192081 0.014826790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2027.65156125175 -2027.65159934277 -0.000038091019 -2027.65159928693 0.000000055833 -2027.65159944139 -0.000000154452 -2027.65159949437 -0.000000052986 -2027.65159950364 -0.000000009270 -2027.65159950386 -0.000000000215 -2027.65159950397 -0.000000000115 -2027.65159950392 0.000000000054 -2027.65159950 9 2.019550725955e+03 -9.814139893838e+03 3.241602620883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97471 1.01003 1.08711 0.93223 1.78667 1.80227 1.79861 0.22867 0.22753 0.22793 0.71733 0.91502 0.86722 0.67069 0.95990 0.89814 0.74383 1.22402 0.97470 1.01005 1.08692 0.93207 1.80275 1.79110 1.79371 0.22733 0.22850 0.22832 0.92280 0.77188 0.80474 0.96090 0.76054 0.80980 1.13251 0.85919 0.97132 0.86955 1.26782 1.07974 1.03090 0.42915 0.29919 0.32561 1.13251 0.85918 0.97205 0.86774 1.21076 1.09708 1.06992 0.34918 0.35550 0.34493 1.15913 0.83110 0.82079 0.76514 0.98421 1.05612 1.08286 0.13413 0.31682 0.33649 1.15912 0.83110 0.82054 0.76818 0.98757 1.06180 1.07429 0.19018 0.28771 0.31006 1.17435 0.81385 0.75123 0.48180 0.91567 0.89090 0.79973 -0.13948 -0.12176 0.18945 1.17436 0.81384 0.75210 0.48435 0.89668 0.90730 0.80084 -0.07948 -0.19588 0.18672 1.17438 0.81399 0.76196 0.35501 0.83369 0.86356 0.87396 -0.09315 0.00258 0.04917 1.17438 0.81399 0.76194 0.35578 0.83560 0.86354 0.87193 -0.08813 0.01030 0.03343 1.17432 0.81394 0.74777 0.38178 0.88817 0.86438 0.84562 -0.15140 0.03299 0.09447 1.17433 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0.93265 0.92101 0.18069 0.23409 0.21606 1.17441 0.81411 0.75499 0.54198 0.89904 0.87380 0.83429 -0.04515 0.17715 0.19164 1.17441 0.81411 0.75478 0.54127 0.93496 0.84139 0.83110 0.08812 0.09458 0.14253 1.17437 0.81410 0.75283 0.52059 0.93432 0.85880 0.82851 0.14243 0.11093 0.12042 1.17436 0.81410 0.75270 0.51980 0.92424 0.85821 0.83929 0.10996 0.13666 0.12904 0.51074 0.23697 0.49696 0.16030 0.49624 0.15236 0.51649 0.26405 0.50844 0.20790 0.50460 0.18156 0.50459 0.18188 0.51456 0.24662 0.50685 0.26277 0.50498 0.22586 0.50697 0.25723 0.50517 0.22860 0.50619 0.25580 0.50677 0.25667 0.51437 0.24924 0.51456 0.25050 0.51118 0.22940 0.51141 0.23044 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 38 39 40 41 42 43 44 45 46 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.071914 -0.073974 -0.264978 -0.258849 -0.486806 -0.490532 0.244268 0.259156 0.364842 0.367222 0.307945 0.302858 -0.458567 0.121036 0.120121 -0.353921 -0.347617 -0.359495 -0.359525 -0.234915 -0.256173 -0.255463 -0.825749 -0.820584 -0.216242 -0.217263 -0.257299 -0.258364 0.252292 0.342738 0.351401 0.219460 0.283660 0.313832 0.313533 0.238823 0.230381 0.269163 0.235799 0.266237 0.238009 0.236558 0.236386 0.234943 0.259415 0.258154 0.00000 -9.88816728e-01 8.31982446e-01 3.09656398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5133 2.1147 0.7871 3.3776 -190.5511 -172.8476 -181.4173 -5.1619 0.2170 4.6123 -8.9458 8.7577 0.1880 -5.1619 0.2170 4.6123 150.7722 167.2317 11.4857 -79.2316 59.5203 10.9594 -35.8776 52.4243 7.8078 -57.5888 -26002.6916 -3153.1319 -1980.9171 82.1664 2423.9990 68.2840 -746.7379 1893.1670 -865.1526 -4878.2772 -4853.1925 -873.4737 -183.4967 712.5528 -13.0923 0 -2027.6515995 4.987E-9 1.375E-5 -6.6509506,6.5111548,0.1397957,-3.8377678,0.1613243,3.4291559 C01 [X(C22H18Cl2N2O2)] -0.9888167 0.8319824 0.3096564 @ -0.000012479 -0.000002962 0.000011321 0.000001084 -0.000018630 -0.000016409 -0.000005844 0.000009506 0.000002807 0.000000131 0.000013776 0.000011402 -0.000007274 -0.000019431 -0.000024163 0.000047813 -0.000028527 -0.000026365 0.000002616 0.000014563 -0.000023651 0.000012774 0.000054955 0.000011245 -0.000006078 0.000022215 0.000011202 -0.000017999 0.000005669 -0.000011804 0.000010984 0.000005748 -0.000002858 0.000002973 -0.000015371 -0.000004698 -0.000034460 -0.000023037 -0.000000924 -0.000002411 -0.000017441 0.000032833 -0.000037050 -0.000029978 -0.000005306 0.000017371 -0.000029781 -0.000001463 0.000003872 -0.000016242 -0.000007965 -0.000005941 0.000004653 -0.000008597 0.000007847 0.000003100 -0.000004269 0.000006348 0.000007678 0.000004631 0.000018871 0.000005009 -0.000015803 -0.000016521 0.000032679 0.000019488 0.000016543 -0.000022994 0.000017815 -0.000015933 -0.000015208 0.000019081 0.000000801 -0.000001394 0.000005101 -0.000001958 -0.000013516 -0.000002824 -0.000002829 0.000004706 0.000001361 0.000007634 0.000003036 0.000003476 0.000012600 0.000011271 0.000005055 -0.000000019 0.000001200 -0.000001184 -0.000005888 0.000008768 0.000003137 0.000005347 0.000016970 0.000007509 -0.000000402 0.000001708 0.000006902 0.000001400 -0.000003272 0.000002742 -0.000001614 -0.000004644 0.000005537 -0.000004936 -0.000002394 -0.000003083 0.000006028 0.000002727 -0.000003177 -0.000002944 -0.000002829 0.000003787 -0.000017161 0.000014861 -0.000011584 0.000004192 0.000007150 -0.000005768 0.000006456 0.000015199 0.000003421 0.000006100 -0.000004508 -0.000008660 0.000003692 0.000002271 0.000000451 0.000000221 0.000002085 -0.000001939 0.000000268 0.000003856 0.000004442 -0.000004224 -0.000003201 -0.000002253 395.1535999999997 AuxInfo=1/0/N:23,24,20,25,26,16,17,27,28,18,19,13,11,12,7,8,21,22,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s1s11;s2s12;s11;s12;s18;s19;s21s25;s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295314 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1535999999997 0 1 AuxInfo=1/0/N:23,24,20,25,26,16,17,27,28,18,19,13,11,12,7,8,21,22,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s1s11;s2s12;s11;s12;s18;s19;s21s25;s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23424.inp" -scrdir="/scratch/" chk=000295314-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 000295314 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000106 0.000039 0.081193 0.025411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.867112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2525.3349545205 332 768 332 107 107 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 46 46 46 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 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:23,24,20,25,26,16,17,27,28,18,19,13,11,12,7,8,21,22,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s1s11;s2s12;s11;s12;s18;s19;s21s25;s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.282601 0.000000 7.120656 8.276863 0.000000 12.352206 7.121360 6.440831 0.000000 5.249656 10.472897 2.354560 7.259782 0.000000 11.749503 5.249951 5.032719 2.354488 6.532410 0.000000 7.638730 8.885279 2.422149 4.869596 2.453045 4.329919 0.000000 10.043194 7.637756 4.233543 2.423206 4.891929 2.452317 2.463102 0.000000 4.130797 11.235061 3.000426 8.616700 1.424093 7.720798 3.835840 6.260715 0.000000 13.027723 4.131502 6.178517 3.000135 7.848609 1.423556 5.725857 3.834939 8.973628 0.000000 2.816137 12.638546 4.410381 9.610657 2.434668 8.944296 4.848208 7.272531 1.436745 10.235641 0.000000 13.283772 2.817107 6.244419 4.410639 8.211652 2.433920 6.333773 4.846151 9.183241 1.437206 10.529176 0.000000 8.924310 7.620313 2.829302 3.698545 3.696837 2.924953 1.416054 1.413752 4.995956 4.316939 6.118847 4.986625 0.000000 6.590360 9.119353 1.270681 6.169855 1.395134 5.213984 1.510671 3.809753 2.542977 6.510012 3.779478 6.836980 2.488920 0.000000 11.435563 6.590168 5.233155 1.269572 6.251980 1.394876 3.874825 1.512348 7.568630 2.541793 8.651611 3.778484 2.582357 5.069520 0.000000 7.641848 10.012128 3.703467 5.082447 2.942875 5.135872 1.419202 2.837454 4.334036 6.558180 5.009155 7.351317 2.445684 2.590689 4.348061 0.000000 10.025017 8.937611 5.071132 2.840040 5.139813 3.707808 2.834332 1.419277 6.562322 5.007469 7.362175 6.130554 2.442597 4.342583 2.500004 2.447631 0.000000 4.636179 10.793997 2.897149 9.148665 2.487519 7.908473 4.543745 6.841170 1.419031 9.041511 2.488984 9.026718 5.469475 3.054883 8.003737 5.328855 7.373840 0.000000 14.122185 4.636541 7.450689 2.896769 8.946528 2.487419 6.720817 4.544225 10.136524 1.419238 11.336492 2.490014 5.318036 7.657620 3.053726 7.376063 5.480828 10.303086 0.000000 8.912793 10.031189 4.858120 4.241871 4.339993 4.883090 2.453121 2.452457 5.737970 6.253824 6.356840 7.260782 2.817777 3.869477 3.808455 1.413049 1.408776 6.724039 6.840883 0.000000 1.835682 13.485362 5.353432 10.932729 3.707569 10.127577 6.158303 8.591866 2.420922 11.370937 1.412109 11.548518 7.377616 4.955785 9.933894 6.397961 8.746979 2.801339 12.522243 7.757991 0.000000 14.618140 1.836166 7.587296 5.353005 9.592755 3.706342 7.736064 6.156266 10.531024 2.420426 11.884752 1.412023 6.377208 8.224053 4.954106 8.737155 7.389317 10.313725 2.801284 8.581813 12.872787 0.000000 3.163661 13.283308 5.165759 9.415755 2.849123 9.125737 4.870274 7.157733 2.567128 10.480133 1.517680 10.967345 6.217153 4.220614 8.604136 4.623797 6.970941 3.876590 11.454640 5.813806 2.575066 12.345839 0.000000 12.291287 3.166716 5.199050 5.165401 7.362602 2.847932 5.778813 4.866163 8.189202 2.567391 9.587394 1.517687 4.594600 5.991004 4.219205 6.951899 6.227122 7.869142 3.877333 7.138867 10.507228 2.575889 10.189589 0.000000 4.088689 11.831634 4.249940 10.546759 3.761667 9.259543 5.940462 8.248668 2.442852 10.347082 2.858822 10.244542 6.874414 4.460418 9.398430 6.654804 8.764190 1.408841 11.627816 8.061668 2.418955 11.487039 4.376433 9.021730 0.000000 15.366391 4.088453 8.588202 4.249769 10.217803 3.761358 8.055817 5.940783 11.354477 2.442922 12.590494 2.859876 6.643156 8.906691 4.459228 8.765347 6.886137 11.422482 1.408829 8.248454 13.733151 2.419158 12.773262 4.377484 12.707206 0.000000 2.769853 13.155662 5.330439 11.384769 4.257183 10.303264 6.649491 9.051426 2.833716 11.457420 2.486638 11.458822 7.735581 5.266856 10.298658 7.131562 9.395423 2.453683 12.689360 8.534358 1.408396 12.730279 3.885222 10.294966 1.410763 13.822110 0.000000 15.615476 2.769233 8.667108 5.330064 10.526786 4.256246 8.519985 6.648542 11.551848 2.833321 12.860161 2.487110 7.115272 9.175814 5.265252 9.390932 7.747471 11.445571 2.453457 9.046447 13.913038 1.408535 13.201763 3.886162 12.660617 1.410703 13.858868 0.000000 9.101562 6.814054 2.437492 4.090288 3.932563 2.692440 2.139365 2.209286 5.049821 3.931389 6.306485 4.336623 1.096527 2.599547 2.870103 3.414810 3.457284 5.252174 5.099831 3.912823 7.450391 5.723321 6.636949 3.757094 6.618838 6.316567 7.621010 6.599090 0.000000 5.210818 11.077484 3.221919 7.180570 1.021018 6.788497 2.522826 4.860363 2.077164 8.154501 2.531443 8.674843 3.872378 2.056176 6.299184 2.520710 4.840636 3.369132 9.143891 3.856305 3.933592 10.064887 2.350641 7.963235 4.519621 10.466731 4.764180 10.901359 4.341619 0.000000 11.074104 5.208652 4.171055 3.223724 5.876556 1.021212 3.836624 2.523140 6.985019 2.075386 8.271628 2.527859 2.495373 4.507998 2.058242 4.832064 3.885778 7.062396 3.368237 4.848210 9.397865 3.929892 8.584779 2.346251 8.392722 4.517960 9.488356 4.761230 2.012851 6.254164 0.000000 6.837788 10.989730 4.068773 6.150541 2.696749 6.209366 2.197664 3.933283 3.934146 7.632800 4.356874 8.376863 3.449191 2.855179 5.443194 1.097155 3.431322 5.087581 8.471011 2.166240 5.738079 9.773278 3.802214 7.885555 6.306660 9.858718 6.600862 10.464593 4.325693 2.047010 5.850048 0.000000 11.011000 9.171570 6.133982 2.483628 6.215287 3.990861 3.928453 2.163105 7.639077 5.112130 8.393343 6.372300 3.424080 5.435869 2.650183 3.448974 1.094535 8.467854 5.310105 2.190193 9.788355 7.516935 7.913997 6.700436 9.857169 6.678105 10.471586 7.685077 4.356082 5.863820 4.401993 4.345270 0.000000 5.726606 9.755653 2.160841 8.582458 2.717416 7.139230 4.241108 6.346168 2.169729 8.199597 3.467007 8.082701 4.941463 2.744566 7.385481 5.248800 7.050671 1.090459 9.506346 6.584935 3.891627 9.344014 4.736051 6.867427 2.185119 10.572280 3.447760 10.517648 4.559511 3.721557 6.241976 5.214686 8.138306 0.000000 14.057294 5.727050 7.659386 2.160815 8.903596 2.718166 6.590350 4.243118 10.170089 2.170315 11.286066 3.468210 5.243290 7.686276 2.744180 7.058737 4.952468 10.484336 1.090527 6.351292 12.534542 3.891654 11.259230 4.736931 11.844121 2.184920 12.821270 3.447493 5.237117 8.978853 3.722224 8.149976 4.610437 9.769673 0.000000 9.149248 11.017435 5.825521 4.894687 5.014649 5.835294 3.444183 3.443234 6.350259 7.164296 6.774048 8.233326 3.912536 4.761378 4.672016 2.175718 2.172434 7.446500 7.633082 1.094830 8.170173 9.523882 6.021072 8.173040 8.728054 9.032880 9.066450 9.910511 5.007527 4.374549 5.871552 2.485679 2.527130 7.416363 7.043676 0.000000 3.897386 13.214423 5.159630 9.074136 2.853842 8.882032 4.556108 6.797564 2.905483 10.274966 2.185247 10.818699 5.959606 4.113349 8.290747 4.078004 6.469525 4.246130 11.230664 5.213786 3.301275 12.219564 1.108695 10.072800 4.891905 12.580442 4.531042 13.053325 6.508053 2.213484 8.361026 3.111243 7.381535 4.992916 10.995988 5.315953 0.000000 2.563608 14.363894 6.227674 10.423664 3.935970 10.206799 5.953072 8.202479 3.479783 11.561596 2.169567 12.058451 7.299729 5.315362 9.652308 5.621665 7.942838 4.657861 12.515509 6.738911 2.684540 13.433274 1.099780 11.279062 4.886234 13.837697 4.091925 14.281258 7.728308 3.440062 9.679401 4.740914 8.844905 5.610304 12.294398 6.834138 1.774686 0.000000 3.913620 12.951747 5.109814 8.826762 2.841870 8.675744 4.565199 6.685391 2.897729 10.011664 2.185624 10.576388 5.821351 4.093114 8.087082 4.316921 6.492431 4.240130 10.908232 5.409533 3.309482 11.933282 1.108414 9.910016 4.892766 12.224998 4.537780 12.714658 6.265229 2.177567 8.219929 3.640552 7.399729 4.980610 10.664716 5.641564 1.797621 1.774579 0.000000 12.834462 2.567601 5.818266 6.227603 8.085326 3.934742 6.699301 5.948628 8.781868 3.480083 10.203760 2.169510 5.591288 6.745449 5.313942 7.921035 7.310121 8.302011 4.658832 8.182579 11.022252 2.685897 10.921968 1.099698 9.350331 4.887679 10.679632 4.093418 4.691547 8.764259 3.435675 8.811839 7.794054 7.252909 5.611372 9.222125 10.846240 11.999762 10.688982 0.000000 11.427398 3.906892 4.429815 5.149930 6.584907 2.848128 5.173462 4.545460 7.365337 2.903888 8.752667 2.186592 4.050278 5.252955 4.104793 6.442337 5.956346 7.040894 4.245608 6.766991 9.651939 3.305821 9.383452 1.108332 8.187200 4.893837 9.441943 4.534958 3.075899 7.209834 2.202374 7.348380 6.547727 6.059679 4.990896 7.840415 9.356893 10.460409 9.064601 1.774255 0.000000 11.976942 3.911935 4.868050 5.119483 7.003878 2.846166 5.374647 4.566392 7.857491 2.901750 9.255036 2.186377 4.283443 5.621726 4.099508 6.476826 5.842039 7.570329 4.244248 6.673472 10.196009 3.308698 9.839674 1.108186 8.749173 4.895364 10.011245 4.538176 3.573670 7.599680 2.180678 7.369879 6.345941 6.578285 4.986334 7.676093 9.621570 10.934193 9.650007 1.774114 1.794967 0.000000 4.939917 11.695235 4.676361 11.081898 4.651158 9.606501 6.643980 8.842391 3.434166 10.596706 3.953551 10.345842 7.440404 5.136321 9.891412 7.481905 9.477110 2.168847 11.921359 8.874031 3.413701 11.521465 5.471159 9.039330 1.094731 12.921147 2.170124 12.755148 7.049580 5.489013 8.692416 7.216431 10.570852 2.516746 12.230153 9.598147 5.966449 5.961609 5.966850 9.240540 8.228394 8.798427 0.000000 16.227430 4.939363 9.560790 4.676421 11.086375 4.651112 8.872955 6.645081 12.261569 3.434374 13.458087 3.954663 7.473318 9.805605 5.135392 9.481869 7.451932 12.392561 2.168946 8.845985 14.632128 3.413990 13.562019 5.472268 13.691582 1.094789 14.774147 2.170202 7.232926 11.271038 5.487817 10.577887 7.104383 11.571375 2.516508 9.551479 13.356911 14.611056 12.969234 5.963153 5.968246 5.969783 13.937006 0.000000 2.870381 13.991059 6.346106 12.462767 5.349767 11.337078 7.739915 10.136320 3.926552 12.462157 3.466447 12.406833 8.811246 6.346019 11.368621 8.215648 10.488106 3.450019 13.709459 9.616859 2.175975 13.650617 4.750856 11.203210 2.189255 14.815840 1.092950 14.806169 8.661732 5.834467 10.505345 7.658146 11.563770 4.362027 13.867687 10.127766 5.420835 4.763940 5.430057 11.526117 10.349012 10.934833 2.519747 15.778710 0.000000 16.629794 2.868617 9.671292 6.345888 11.575423 5.348792 9.601860 7.739013 12.570124 3.926127 13.889608 3.466636 8.199460 10.223731 6.344445 10.483519 8.823345 12.413774 3.449845 10.131867 14.915682 2.175924 14.260282 4.751629 13.597189 2.189221 14.818350 1.092924 7.656325 11.969001 5.831318 11.556543 8.726140 11.465449 4.361790 10.984898 14.128392 15.338522 13.769320 4.765308 5.425422 5.429558 13.644028 2.519896 15.745136 0.000000 C22H18Cl2N2O2 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 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:23,24,20,25,26,16,17,27,28,18,19,13,11,12,7,8,21,22,9,10,14,15,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s7s8;s3s5s7;s4s6s8;s7;s8;s9;s10;s16s17;s1s11;s2s12;s11;s12;s18;s19;s21s25;s22s26;s13;s5;s6;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3041364 0.0479669 0.0419293 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= 22578 NPrTT= 114166 LenC2= 16411 LenP2D= 49336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.54D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 296 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2027.11130699359 -2026.90634991180 0.204957081793 -2027.41427442345 -0.507924511652 -2027.44918823572 -0.034913812262 -2027.64100386750 -0.191815631785 -2027.65014624053 -0.009142373025 -2027.65136951620 -0.001223275678 -2027.65165591508 -0.000286398873 -2027.65169749925 -0.000041584176 -2027.65170197787 -0.000004478621 -2027.65160524825 0.000096729624 -2027.65162046205 -0.000015213798 -2027.65161819253 0.000002269515 -2027.65162087224 -0.000002679708 -2027.65162095014 -0.000000077893 -2027.65162095254 -0.000000002406 -2027.65162095268 -0.000000000143 -2027.65162095274 -0.000000000058 -2027.65162095 18 2.019550804011e+03 -9.814140128288e+03 3.241602748803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 9.82D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.62D+02 2.98D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.16D+00 1.16D-01. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 8.43D-04 2.40D-03. 117 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.65D-07 3.46D-05. 25 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 2.28D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.47D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.12D-15 Solved reduced A of dimension 697 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.953 -3.396 329.298 10.588 10.171 124.681 764.091 -24.275 692.869 24.143 35.754 202.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6864.900S 2018-04-23T02:38:37.000+02:00 -100.71052 -100.70465 -18.75957 -18.75325 -14.06482 -14.05799 -10.03033 -10.02412 -9.97640 -9.97491 -9.97038 -9.96864 -9.95149 -9.94812 -9.94679 -9.94585 -9.94123 -9.93938 -9.93856 -9.93508 -9.92374 -9.92296 -9.92070 -9.91814 -9.91733 -9.91424 -9.91140 -9.90839 -9.18958 -9.18371 -7.01518 -7.00930 -7.00166 -7.00140 -6.99580 -6.99553 -0.97295 -0.96693 -0.88741 -0.88099 -0.81874 -0.81402 -0.80940 -0.76678 -0.76064 -0.73204 -0.72401 -0.71780 -0.71275 -0.68221 -0.67585 -0.64624 -0.63913 -0.61871 -0.61562 -0.58031 -0.57342 -0.56115 -0.55546 -0.53103 -0.52395 -0.51933 -0.49739 -0.48435 -0.46252 -0.45403 -0.44748 -0.43736 -0.43256 -0.43128 -0.42662 -0.41554 -0.41258 -0.40582 -0.39886 -0.39480 -0.39201 -0.38911 -0.38555 -0.38312 -0.37770 -0.37376 -0.37149 -0.36416 -0.35566 -0.34702 -0.34494 -0.33859 -0.33826 -0.33375 -0.33000 -0.32913 -0.32299 -0.31034 -0.30366 -0.27854 -0.27617 -0.27286 -0.27026 -0.26038 -0.25710 -0.22994 -0.22807 -0.22369 -0.22107 -0.21400 -0.20787 -0.10570 -0.09412 -0.05402 -0.05160 -0.04662 -0.04441 -0.02642 -0.02067 -0.01703 0.01203 0.02589 0.03777 0.07787 0.08565 0.08733 0.09208 0.09401 0.10277 0.10915 0.11128 0.11839 0.12389 0.12977 0.13109 0.13179 0.13360 0.14316 0.14620 0.14878 0.15643 0.15856 0.16120 0.16709 0.17073 0.17506 0.17859 0.18606 0.19319 0.20186 0.20709 0.20983 0.21801 0.22130 0.23090 0.23483 0.23895 0.24310 0.25005 0.25632 0.25731 0.26866 0.26986 0.27192 0.27361 0.27721 0.28230 0.28300 0.28803 0.29321 0.29816 0.30746 0.30874 0.31872 0.32537 0.32798 0.33066 0.33438 0.33575 0.34318 0.34825 0.34977 0.35380 0.35617 0.35891 0.36021 0.36204 0.36726 0.36884 0.37228 0.37656 0.37905 0.38141 0.38538 0.38764 0.39737 0.39864 0.40179 0.40437 0.40655 0.40879 0.41108 0.41840 0.42649 0.43549 0.44312 0.44613 0.46208 0.46679 0.47804 0.47993 0.48653 0.49223 0.51165 0.51333 0.51588 0.52681 0.53617 0.53818 0.54414 0.54862 0.56019 0.56303 0.58455 0.59435 0.60282 0.60405 0.60746 0.60859 0.62164 0.63439 0.63760 0.66031 0.66822 0.67416 0.67626 0.69101 0.69665 0.69698 0.71358 0.72208 0.72913 0.74077 0.74849 0.76763 0.77091 0.78127 0.78577 0.80840 0.84261 0.85520 0.86412 0.87030 0.88507 0.89495 0.90562 0.91473 0.92035 0.92830 0.93204 0.93547 0.96141 0.97255 0.97844 0.99574 1.01187 1.01965 1.02875 1.03077 1.03779 1.05229 1.05774 1.05910 1.06974 1.08364 1.09620 1.10149 1.12041 1.12833 1.15031 1.16398 1.16615 1.18341 1.19994 1.20410 1.21004 1.21525 1.24890 1.28518 1.33158 1.34770 1.36826 1.37723 1.40348 1.41256 1.43696 1.45411 1.46951 1.70738 1.71650 5.87384 5.87957 5.90618 5.91201 5.91993 5.92568 8.83727 8.84266 22.25115 22.28423 22.31741 22.48418 22.49958 22.53680 22.54283 22.56380 22.56987 22.58336 22.58683 22.61230 22.62067 22.63463 22.64045 22.66050 22.68860 22.69024 22.69595 22.76313 22.77198 22.77782 31.49149 31.50035 41.54378 41.55044 217.74348 217.74879 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 38 39 40 41 42 43 44 45 46 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.071914 -0.073931 -0.264875 -0.258850 -0.486672 -0.490466 0.244336 0.259012 0.364718 0.367206 0.308120 0.302773 -0.458489 0.120747 0.120197 -0.353960 -0.347581 -0.359573 -0.359484 -0.234908 -0.256281 -0.255504 -0.825725 -0.820635 -0.216163 -0.217208 -0.257216 -0.258357 0.252284 0.342713 0.351427 0.219426 0.283653 0.313901 0.313486 0.238813 0.230366 0.269156 0.235789 0.266256 0.238025 0.236564 0.236368 0.234916 0.259410 0.258131 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 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.071914 -0.073931 -0.264875 -0.258850 -0.143959 -0.139040 0.244336 0.259012 0.364718 0.367206 0.308120 0.302773 -0.206205 0.120747 0.120197 -0.134535 -0.063928 -0.045672 -0.045998 0.003905 -0.256281 -0.255504 -0.090415 -0.079790 0.020205 0.017708 0.002194 -0.000226 0.00000 -1.03390723e+00 7.82683734e-01 -2.91600287e-01 4.75953367e+02 -3.39594785e+00 3.29297986e+02 1.05883046e+01 1.01705950e+01 1.24680606e+02 -3.2069 -0.0012 -0.0007 0.0004 1.6370 3.3738 11.2151 14.6451 23.5404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0713 14.6045 23.5261 36.2801 41.9075 56.7180 67.6280 74.1926 107.6087 116.1294 132.5149 156.6658 174.5175 175.7436 186.9159 195.5791 213.7664 219.4877 229.0596 232.3924 268.4038 287.4254 303.0353 307.0663 318.4839 329.5933 366.9160 368.4851 413.0067 440.4946 447.4370 475.8181 477.4815 498.2959 501.3620 502.6264 535.4753 557.2422 561.1165 565.3167 608.2756 620.8965 641.3674 649.2464 663.5939 673.0160 712.7180 719.6709 720.9443 731.3877 750.5646 786.8058 792.8309 793.5636 794.1853 819.9081 838.0969 848.0601 862.5382 915.5579 916.4559 918.7215 932.7540 937.0393 988.5102 990.1869 991.3794 999.6772 1001.6182 1004.1696 1036.9809 1040.1670 1069.1561 1070.7634 1080.5860 1100.1253 1105.4480 1142.3162 1148.7185 1187.0228 1194.1312 1196.7804 1210.9342 1215.2203 1223.4667 1266.5677 1285.9191 1291.0449 1311.2784 1360.9701 1363.5901 1388.7509 1398.7029 1398.7298 1414.0433 1432.5824 1433.4268 1439.1519 1444.3061 1470.1361 1473.7569 1474.1448 1491.7360 1492.2352 1515.6814 1517.7084 1571.8776 1575.5004 1581.2953 1594.6306 1611.9952 1612.6789 1615.0361 1619.2260 2960.1499 2963.0712 3030.4350 3033.1795 3113.2651 3114.2425 3118.1627 3131.3828 3149.6096 3150.5302 3150.8155 3170.8960 3179.3065 3179.6162 3199.8897 3200.5874 3544.8219 3545.9654 7.8386 5.4074 7.2534 5.4379 5.3592 7.8946 7.8215 7.9115 3.8403 3.0870 6.2033 3.4519 1.3738 3.7219 1.1502 5.7054 5.1094 4.7942 6.3926 6.1101 6.3624 4.0031 4.0059 3.8436 4.9489 8.1671 7.7376 7.6530 3.7717 5.7126 5.6967 4.0938 4.1285 5.1717 3.4226 3.8641 6.0849 5.1230 3.9317 3.7344 6.4410 6.8776 1.3478 1.3544 6.8695 4.9164 2.0262 2.5974 2.3536 7.1527 7.3012 5.1231 4.1793 1.5994 1.5046 1.7743 4.5212 3.9855 6.8499 1.3605 1.3633 4.4890 1.6567 1.4232 5.8140 1.3213 1.3184 1.6829 1.7351 1.3757 1.4942 1.4867 2.2983 2.1055 2.9699 2.5320 1.9700 1.7299 1.6620 1.1004 1.5709 1.6382 2.1861 1.8672 2.0431 3.5411 1.9955 2.4296 1.4780 5.6732 5.8972 9.4682 1.2884 1.3012 2.9308 2.4556 2.4065 2.4381 2.7881 1.7962 1.5522 1.3949 1.0442 1.0473 1.9315 2.0938 7.1389 6.8783 4.6471 4.4545 7.0040 5.9961 4.8280 5.2208 1.0414 1.0415 1.0983 1.0983 1.0927 1.0928 1.0889 1.0909 1.0887 1.0888 1.0909 1.0977 1.0956 1.0956 1.0955 1.0955 1.0753 1.0753 0.0006 0.0007 0.0024 0.0042 0.0055 0.0150 0.0211 0.0257 0.0262 0.0245 0.0642 0.0499 0.0247 0.0677 0.0237 0.1286 0.1376 0.1361 0.1976 0.1944 0.2701 0.1948 0.2167 0.2135 0.2958 0.5227 0.6137 0.6122 0.3791 0.6531 0.6720 0.5461 0.5546 0.7566 0.5069 0.5752 1.0280 0.9373 0.7293 0.7032 1.4041 1.5622 0.3267 0.3364 1.7823 1.3120 0.6064 0.7926 0.7208 2.2543 2.4234 1.8686 1.5478 0.5934 0.5591 0.7027 1.8711 1.6889 3.0025 0.6719 0.6746 2.2324 0.8492 0.7362 3.3472 0.7633 0.7635 0.9909 1.0256 0.8173 0.9467 0.9477 1.5479 1.4223 2.0432 1.8055 1.4184 1.3300 1.2922 0.9136 1.3197 1.3825 1.8887 1.6247 1.8018 3.3469 1.9441 2.3860 1.4973 6.1912 6.4605 10.7588 1.4851 1.4999 3.4528 2.9692 2.9133 2.9752 3.4267 2.2873 1.9863 1.7860 1.3691 1.3740 2.6143 2.8416 10.3924 10.0593 6.8463 6.6737 10.7232 9.1878 7.4196 8.0649 5.3762 5.3876 5.9426 5.9535 6.2399 6.2446 6.2377 6.3026 6.3633 6.3673 6.3809 6.5028 6.5246 6.5263 6.6091 6.6117 7.9607 7.9660 0.0548 0.3822 0.1795 0.0590 2.2920 0.3720 10.8469 0.6825 2.9138 0.0703 4.2601 1.3209 1.3673 1.1769 1.1480 2.9711 0.7232 1.7676 3.6368 0.5395 0.3825 0.6609 14.2484 0.6855 5.4471 5.8847 12.9187 6.5293 6.8734 1.2890 2.1333 1.0513 0.4646 1.1905 0.0227 0.3093 10.3322 1.0438 5.3557 0.8273 76.5924 13.9971 56.1290 44.5571 3.4640 12.3299 98.9220 0.4752 2.0252 9.6266 3.2926 1.2123 14.0832 61.1009 76.6526 11.4752 5.1716 30.2217 5.6059 3.3356 3.5264 2.5397 13.1746 4.0537 1.3088 4.1219 4.3761 44.9338 104.3556 1.5584 3.3927 3.5030 20.7970 23.0182 37.1957 11.4132 30.6728 19.0902 2.3747 21.3186 13.0707 3.5104 81.8064 1.9442 172.9883 24.0878 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