Gaussian 09 GINC-KIMIK2080 CBGUSER 000051131 EM64L-G09RevD.01 16-May-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 313.0779999999998 0 1 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7970.inp" -scrdir="/scratch/" chk=000051131.chk nprocshared=4 mem=3GB #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 000051131 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 35 16 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 12 12 13 13 13 14 16 16 17 17 18 18 19 19 20 12 21 11 5 11 28 15 29 14 15 8 15 20 10 11 22 23 12 24 25 26 27 14 16 17 20 18 30 19 31 21 32 21 33 34 1.7789 1.7209 1.2285 1.3646 1.3826 1.0142 1.4004 1.0112 1.3417 1.3463 1.3493 1.3522 1.3455 1.5295 1.5187 1.0954 1.0969 1.5277 1.097 1.097 1.0936 1.0943 1.4408 1.3979 1.3981 1.3712 1.3948 1.0869 1.3948 1.0874 1.3949 1.0871 1.3948 1.0871 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 15 14 8 7 10 10 10 11 11 22 9 9 9 12 12 24 3 3 4 1 1 1 10 10 26 14 14 16 6 6 13 5 5 6 13 13 18 13 13 19 16 16 21 17 17 21 8 8 14 2 2 18 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 28 28 15 29 29 15 15 20 11 22 23 22 23 23 12 24 25 24 25 25 4 9 9 10 26 27 26 27 27 16 17 17 13 20 20 6 7 7 18 30 30 19 31 31 21 32 32 21 33 33 14 34 34 18 19 19 118.2954 116.3797 125.3038 119.3673 118.2707 119.9746 115.0329 118.2008 118.7775 113.4401 110.4419 108.998 110.2506 106.777 106.6345 114.543 108.7097 109.2538 109.3387 108.248 106.4421 125.3586 123.0711 111.5548 112.1671 107.688 107.2723 111.6966 109.9377 107.8802 120.2159 120.2263 119.5578 116.0114 121.8807 122.1078 117.4253 117.2835 125.2911 120.2185 122.145 117.6225 120.2211 121.54 118.2324 120.0061 119.2272 120.7661 120.0032 119.2099 120.7866 120.817 114.6324 124.5376 120.0073 119.9994 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 28 28 5 5 28 28 4 4 29 29 15 15 14 14 15 8 8 7 7 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 16 16 17 17 14 14 17 17 14 14 16 16 6 6 13 13 13 13 30 30 13 13 31 31 16 16 32 32 17 17 33 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 11 11 11 11 15 15 15 15 14 14 15 15 8 15 15 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 15 29 15 29 3 9 3 9 6 7 6 7 13 20 5 7 20 5 6 14 34 12 24 25 12 24 25 12 24 25 3 4 3 4 3 4 1 26 27 1 26 27 1 26 27 6 20 6 20 18 30 18 30 19 31 19 31 8 34 8 34 21 32 21 32 21 33 21 33 2 19 2 19 2 18 2 18 103.8163 -93.7149 -77.762 84.7068 0.0023 178.6013 -178.2651 0.3339 -14.2694 165.7912 -176.4356 3.625 179.9046 -0.0009 -179.9376 -0.0035 -0.0057 179.9411 0.007 0.0016 178.747 -61.8653 175.5189 59.744 62.4827 -60.133 -175.9079 179.3181 56.7024 -59.0725 -31.3617 150.0018 -155.8133 25.5502 88.7245 -89.912 -61.0046 60.0065 179.7311 61.2699 -177.719 -57.9944 176.8371 -62.1518 57.5728 -149.9022 30.003 30.142 -149.9527 -179.9469 1.4453 0.0091 -178.5986 179.9506 0.8905 -0.0054 -179.0655 0.0018 -178.6137 -179.8979 1.4865 -0.0133 -179.7189 178.6562 -1.0493 0.0059 -179.7875 179.0966 -0.6967 179.9603 0.0137 -0.3387 179.7147 -179.9566 -0.01 -0.1666 179.78 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 10961 LenP2D= 34173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.62D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00357 0.00496 0.00698 0.00786 0.01069 0.01410 0.01947 0.02075 0.02109 0.02137 0.02143 0.02153 0.02156 0.02158 0.02160 0.02169 0.02201 0.02379 0.02387 0.02530 0.03024 0.03486 0.04225 0.04655 0.04813 0.05086 0.05338 0.05629 0.06064 0.06848 0.08652 0.09031 0.12319 0.13865 0.14623 0.15116 0.15701 0.15951 0.15997 0.15998 0.16015 0.16054 0.16152 0.19007 0.21169 0.22025 0.22391 0.22685 0.23193 0.23710 0.24153 0.24239 0.24936 0.24995 0.25057 0.25349 0.25647 0.26156 0.27104 0.27852 0.30485 0.30534 0.31300 0.33600 0.34020 0.34109 0.34156 0.34324 0.34833 0.35078 0.35155 0.35161 0.35261 0.35749 0.36126 0.40755 0.42188 0.42366 0.44491 0.45523 0.45932 0.46028 0.46477 0.46772 0.47074 0.47916 0.49230 0.49925 0.51014 0.51194 0.54531 0.55928 0.58125 0.67955 0.88428 RFO step: Lambda=-5.12343583D-08. 1 2 3 0.00140993 0.00000118 0.00000000 0.00000044 0.00000003 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 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 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 3.62325 3.43765 2.38326 2.63506 2.65197 1.93624 2.61588 1.93337 2.59230 2.58122 2.57600 2.63572 2.59148 2.93336 2.88828 2.08749 2.08506 2.88631 2.08843 2.09658 2.08133 2.07797 2.79980 2.68722 2.68722 2.69289 2.66398 2.06900 2.66183 2.06814 2.66398 2.06640 2.66447 2.06645 2.06236 2.11025 2.04210 2.10739 2.13655 2.05768 2.03367 2.01680 2.03842 2.07778 1.93972 1.91024 1.90247 1.94637 1.87603 1.88754 1.99762 1.90291 1.89959 1.92239 1.86435 1.87265 2.13301 2.16173 1.98843 1.93340 1.80782 1.81853 1.98722 1.96405 1.93892 2.12035 2.08779 2.07503 2.05593 2.08196 2.14513 2.08770 1.98053 2.21435 2.10875 2.10403 2.07003 2.11012 2.08020 2.09272 2.07326 2.10790 2.10201 2.07271 2.10550 2.10495 2.13672 2.00092 2.14528 2.07725 2.07946 2.12648 1.55077 -1.22732 -1.36158 2.14353 0.08286 -3.05369 2.98663 -0.14991 0.22871 -2.94782 3.01145 -0.16508 -3.12145 0.00174 3.07802 -0.02351 -0.00599 -3.07747 0.02615 -0.01380 3.10362 -1.02346 3.09810 1.06060 1.13400 -1.02763 -3.06512 -3.08799 1.03356 -1.00393 -1.36890 1.76755 2.77760 -0.36914 0.71153 -2.43521 -1.03633 0.99275 -3.06420 1.11485 -3.13926 -0.91302 -3.14005 -1.11097 1.11526 -2.76793 0.39278 0.38102 -2.74146 -3.13412 0.03749 0.00017 -3.11141 3.12819 0.00513 -0.00624 -3.12930 0.01630 -3.09912 3.13850 0.02308 0.00502 -3.12973 3.11717 -0.01758 0.00690 -3.12661 3.12982 -0.00369 3.13790 -0.00438 -0.01051 3.13040 3.13938 -0.00153 -0.01029 3.13198 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 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 0.00001 0.00001 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 0.00009 0.00000 -0.00002 -0.00009 -0.00003 0.00001 -0.00008 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00012 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00001 0.00002 0.00003 0.00012 -0.00006 0.00000 -0.00001 -0.00009 0.00006 -0.00014 0.00005 0.00002 0.00009 0.00005 -0.00001 -0.00006 -0.00009 0.00008 0.00003 0.00003 0.00007 -0.00009 -0.00011 -0.00002 -0.00002 0.00012 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00006 0.00004 -0.00009 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00172 0.00115 0.00134 0.00077 -0.00024 -0.00023 0.00016 0.00016 -0.00096 -0.00085 -0.00042 -0.00031 -0.00012 0.00002 0.00024 0.00012 0.00006 -0.00028 -0.00016 0.00007 0.00001 -0.00053 -0.00044 -0.00044 -0.00047 -0.00039 -0.00038 -0.00041 -0.00032 -0.00032 -0.00055 -0.00055 -0.00060 -0.00061 -0.00076 -0.00076 -0.00027 -0.00029 -0.00016 -0.00031 -0.00034 -0.00020 -0.00028 -0.00031 -0.00017 0.00004 -0.00011 -0.00001 -0.00016 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00007 -0.00002 0.00001 -0.00011 -0.00005 0.00004 0.00010 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00000 0.00005 0.00002 0.00005 -0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00005 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00009 0.00000 -0.00001 0.00001 0.00007 0.00002 -0.00002 -0.00014 0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00005 -0.00002 0.00009 -0.00007 -0.00006 -0.00003 0.00003 -0.00004 0.00000 0.00008 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00080 0.00055 0.00075 0.00050 0.00014 -0.00025 0.00017 -0.00021 -0.00034 -0.00055 -0.00011 -0.00032 0.00002 -0.00024 -0.00017 0.00008 0.00003 0.00026 0.00003 -0.00020 -0.00025 0.00001 0.00007 0.00001 -0.00011 -0.00006 -0.00012 -0.00006 -0.00001 -0.00007 -0.00022 0.00017 -0.00019 0.00020 -0.00018 0.00021 0.00003 -0.00007 0.00002 -0.00004 -0.00014 -0.00005 0.00000 -0.00010 -0.00001 -0.00039 -0.00011 -0.00049 -0.00022 -0.00008 -0.00009 0.00002 0.00001 0.00008 -0.00003 -0.00002 -0.00013 0.00032 0.00036 0.00004 0.00009 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00011 0.00005 0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00004 0.00003 0.00009 0.00014 -0.00007 -0.00002 -0.00008 -0.00004 0.00000 -0.00008 -0.00003 0.00006 0.00002 -0.00004 0.00006 0.00007 0.00006 0.00006 -0.00003 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00006 0.00000 0.00003 0.00021 -0.00006 -0.00001 -0.00001 -0.00002 0.00008 -0.00016 -0.00009 0.00006 0.00013 0.00004 -0.00005 -0.00001 -0.00010 0.00005 0.00007 0.00001 0.00016 -0.00017 -0.00017 -0.00005 0.00001 0.00008 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00008 0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00252 0.00170 0.00209 0.00128 -0.00010 -0.00048 0.00033 -0.00005 -0.00129 -0.00140 -0.00052 -0.00063 -0.00010 -0.00022 0.00007 0.00020 0.00010 -0.00002 -0.00014 -0.00014 -0.00024 -0.00051 -0.00037 -0.00043 -0.00058 -0.00044 -0.00050 -0.00047 -0.00033 -0.00039 -0.00077 -0.00038 -0.00079 -0.00041 -0.00094 -0.00056 -0.00024 -0.00036 -0.00014 -0.00035 -0.00047 -0.00025 -0.00028 -0.00041 -0.00018 -0.00035 -0.00022 -0.00050 -0.00038 -0.00013 -0.00012 0.00002 0.00003 0.00012 0.00003 -0.00003 -0.00012 0.00020 0.00032 0.00008 0.00019 0.00002 0.00005 0.00001 0.00004 0.00000 -0.00007 0.00009 0.00001 -0.00001 -0.00005 -0.00004 -0.00008 0.00000 0.00004 0.00008 0.00011 3.62339 3.43758 2.38324 2.63498 2.65193 1.93624 2.61580 1.93333 2.59235 2.58124 2.57596 2.63578 2.59155 2.93342 2.88834 2.08746 2.08506 2.88626 2.08844 2.09657 2.08131 2.07797 2.79982 2.68725 2.68721 2.69289 2.66396 2.06899 2.66183 2.06814 2.66400 2.06640 2.66447 2.06645 2.06234 2.11028 2.04211 2.10745 2.13656 2.05771 2.03389 2.01674 2.03841 2.07777 1.93970 1.91032 1.90231 1.94628 1.87609 1.88768 1.99766 1.90287 1.89958 1.92229 1.86440 1.87272 2.13302 2.16189 1.98827 1.93324 1.80777 1.81854 1.98730 1.96405 1.93904 2.12035 2.08779 2.07502 2.05592 2.08199 2.14511 2.08772 1.98045 2.21440 2.10875 2.10400 2.07006 2.11010 2.08021 2.09273 2.07327 2.10791 2.10199 2.07275 2.10549 2.10492 2.13672 2.00093 2.14527 2.07727 2.07946 2.12645 1.55328 -1.22561 -1.35948 2.14481 0.08275 -3.05416 2.98696 -0.14996 0.22742 -2.94922 3.01093 -0.16571 -3.12155 0.00152 3.07810 -0.02331 -0.00590 -3.07749 0.02602 -0.01394 3.10338 -1.02397 3.09772 1.06017 1.13342 -1.02807 -3.06562 -3.08846 1.03323 -1.00432 -1.36966 1.76716 2.77681 -0.36955 0.71059 -2.43577 -1.03657 0.99239 -3.06434 1.11450 -3.13973 -0.91327 -3.14033 -1.11138 1.11508 -2.76828 0.39256 0.38052 -2.74183 -3.13425 0.03737 0.00019 -3.11138 3.12830 0.00516 -0.00627 -3.12942 0.01650 -3.09881 3.13858 0.02327 0.00504 -3.12968 3.11718 -0.01754 0.00690 -3.12668 3.12991 -0.00367 3.13789 -0.00443 -0.01056 3.13032 3.13938 -0.00149 -0.01022 3.13210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.004993 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.561102e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 12 12 13 13 13 14 16 16 17 17 18 18 19 19 20 12 21 11 5 11 28 15 29 14 15 8 15 20 10 11 22 23 12 24 25 26 27 14 16 17 20 18 30 19 31 21 32 21 33 34 1.9173 1.8191 1.2612 1.3944 1.4034 1.0246 1.3843 1.0231 1.3718 1.3659 1.3632 1.3948 1.3713 1.5523 1.5284 1.1047 1.1034 1.5274 1.1052 1.1095 1.1014 1.0996 1.4816 1.422 1.422 1.425 1.4097 1.0949 1.4086 1.0944 1.4097 1.0935 1.41 1.0935 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 4 4 15 14 8 7 10 10 10 11 11 22 9 9 9 12 12 24 3 3 4 1 1 1 10 10 26 14 14 16 6 6 13 5 5 6 13 13 18 13 13 19 16 16 21 17 17 21 8 8 14 2 2 18 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 28 28 15 29 29 15 15 20 11 22 23 22 23 23 12 24 25 24 25 25 4 9 9 10 26 27 26 27 27 16 17 17 13 20 20 6 7 7 18 30 30 19 31 31 21 32 32 21 33 33 14 34 34 18 19 19 120.9086 117.004 120.7447 122.4155 117.8963 116.521 115.554 116.7927 119.0478 111.1379 109.4484 109.0037 111.5188 107.4885 108.1482 114.4551 109.0288 108.8386 110.1448 106.8192 107.2947 122.2124 123.858 113.9289 110.7759 103.5806 104.1942 113.8593 112.5316 111.0922 121.4869 119.6214 118.8903 117.7964 119.2878 122.9069 119.6163 113.4758 126.8731 120.8223 120.5521 118.6039 120.9009 119.1866 119.9041 118.789 120.7735 120.4363 118.7577 120.6361 120.6045 122.4248 114.6443 122.9156 119.0177 119.1442 121.8381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 28 28 5 5 28 28 4 4 29 29 15 15 14 14 15 8 8 7 7 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 16 16 17 17 14 14 17 17 14 14 16 16 6 6 13 13 13 13 30 30 13 13 31 31 16 16 32 32 17 17 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 11 11 11 11 15 15 15 15 14 14 15 15 8 15 15 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 15 29 15 29 3 9 3 9 6 7 6 7 13 20 5 7 20 5 6 14 34 12 24 25 12 24 25 12 24 25 3 4 3 4 3 4 1 26 27 1 26 27 1 26 27 6 20 6 20 18 30 18 30 19 31 19 31 8 34 8 34 21 32 21 32 21 33 21 33 2 19 2 19 2 18 2 88.8523 -70.32 -78.0126 122.8151 4.7473 -174.9633 171.1213 -8.5893 13.1043 -168.8976 172.5437 -9.4582 -178.8459 0.0996 176.3578 -1.3468 -0.3434 -176.326 1.4985 -0.7907 177.8241 -58.6398 177.5078 60.768 64.9735 -58.8788 -175.6186 -176.9289 59.2188 -57.5211 -78.4321 101.273 159.1447 -21.1502 40.7677 -139.5272 -59.3773 56.8803 -175.566 63.8762 -179.8661 -52.3124 -179.9115 -63.6538 63.8998 -158.5909 22.5045 21.8307 -157.0739 -179.5718 2.1479 0.0096 -178.2707 179.2319 0.2939 -0.3575 -179.2955 0.9337 -177.5665 179.8226 1.3224 0.2877 -179.3204 178.6009 -1.0073 0.3951 -179.1416 179.3256 -0.2112 179.7882 -0.2509 -0.6023 179.3586 179.8732 -0.0876 -0.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.0779999999998 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.022184 0.000000 4.502337 9.052121 0.000000 4.411701 8.633746 2.320952 0.000000 5.446825 8.892925 2.747686 1.364649 0.000000 4.600485 6.656539 3.776005 2.705946 2.347377 0.000000 6.873137 8.654599 4.651629 3.586500 2.350663 2.396756 0.000000 7.356398 8.110507 5.681238 4.694990 3.584589 2.769114 1.349307 0.000000 3.234231 8.811542 2.419061 2.400178 3.677923 4.430524 5.870891 6.874199 0.000000 2.747516 8.555551 2.896185 3.700297 4.851597 5.192687 6.877975 7.758043 1.529548 0.000000 3.913723 8.737051 1.228530 1.382614 2.358522 3.414093 4.536714 5.598264 1.518676 2.548320 0.000000 1.778870 7.179354 3.311661 4.105484 5.087263 4.736968 6.735598 7.385599 2.571861 1.527670 3.116008 0.000000 4.860172 4.516849 5.661983 4.888338 4.707719 2.360357 4.138006 3.692252 6.065692 6.434764 5.370198 5.475270 0.000000 5.308370 5.957614 4.974029 4.040939 3.548683 1.341655 2.697522 2.362364 5.688119 6.313573 4.720216 5.629843 1.440765 0.000000 5.560726 7.980550 3.589978 2.386978 1.400374 1.346269 1.352228 2.318102 4.584891 5.574962 3.317803 5.436608 3.576457 2.267388 0.000000 5.838866 4.000048 6.711608 6.191430 5.903043 3.591778 5.003159 4.261824 7.306196 7.518847 6.579030 6.408192 1.397921 2.461137 4.686585 0.000000 3.826187 3.999862 5.671081 4.773699 4.976480 2.804092 4.976840 4.785675 5.521030 5.807987 5.171319 4.812432 1.398059 2.461383 4.126491 2.415977 0.000000 5.966931 2.703385 7.619446 7.181972 7.073252 4.740368 6.362536 5.645765 7.975088 7.997281 7.453698 6.732785 2.421234 3.739594 5.940479 1.394808 2.789613 0.000000 4.018963 2.703174 6.720975 6.002967 6.320660 4.175347 6.341887 6.050993 6.379950 6.415328 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74380 1.22408 0.97344 1.01236 1.07867 0.91985 1.79460 1.80268 1.79170 0.22788 0.22757 0.22814 0.82036 0.91973 0.78378 0.80249 0.96883 0.71502 0.74381 1.22404 0.97439 1.00986 1.08901 0.92229 1.79294 1.79323 1.80274 0.22766 0.22764 0.22726 0.80386 0.80746 0.92409 0.73061 0.73688 0.95323 1.13247 0.85921 0.97452 0.83650 1.04587 1.29831 1.05670 0.37335 0.42893 0.20607 1.15910 0.83116 0.82642 0.69678 1.21667 0.90782 0.99556 0.44493 0.11042 0.17106 1.15904 0.83128 0.81988 0.70398 0.98094 0.91650 1.22797 0.16698 0.06889 0.42505 1.15968 0.83027 0.88708 0.73168 0.94308 1.14554 0.87111 -0.07174 0.27387 0.27497 1.15988 0.83010 0.90281 0.76733 0.98692 1.02379 0.87154 0.11130 0.15160 0.27213 1.16004 0.82996 0.91777 0.78832 0.86675 1.18347 0.78421 -0.05629 0.28458 0.26234 1.17420 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0.85864 0.88054 0.02789 0.03212 0.16251 0.51507 0.25638 0.51236 0.23825 0.51552 0.25460 0.51137 0.24837 0.51171 0.18606 0.51526 0.21423 0.49477 0.18418 0.49135 0.17213 0.51901 0.23253 0.51346 0.21803 0.51560 0.22635 0.51486 0.22318 0.51697 0.21225 -1.0268 -2.2656 -2.7634 3.7180 -123.3369 -151.4391 -132.1052 13.3526 15.6468 -2.9214 12.2902 -15.8120 3.5218 13.3526 15.6468 -2.9214 -118.2087 38.1246 -0.4326 -42.5621 67.0501 -20.6227 -19.7058 44.3596 13.7636 20.8677 -6621.6468 -4806.9520 -411.6513 309.0591 241.4094 292.1993 -106.3521 13.7027 -36.6400 -1716.5640 -1199.1753 -754.0668 -5.3983 -35.0986 55.4063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0779999999998 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.949843 0.000000 4.997096 9.746215 0.000000 3.628532 8.999568 2.333851 0.000000 4.677482 9.139622 2.796467 1.394413 0.000000 4.133252 6.855856 3.913603 2.819728 2.377132 0.000000 6.301824 8.914629 4.319113 3.633146 2.323748 2.469303 0.000000 6.934974 8.355168 5.372486 4.773279 3.568382 2.831727 1.363161 0.000000 3.279122 9.327408 2.464638 2.458748 3.770699 4.546196 5.837302 6.861070 0.000000 2.843695 8.210610 3.220808 3.395504 4.587557 4.570725 6.324225 7.114304 1.552268 0.000000 3.886415 9.289819 1.261167 1.403363 2.433963 3.556544 4.423462 5.514470 1.528413 2.541004 0.000000 1.917342 6.784141 3.841157 3.374936 4.371185 3.657184 5.812253 6.399783 2.589476 1.527368 3.063755 0.000000 4.936656 4.636394 5.956485 5.111431 4.819378 2.443861 4.278915 3.815683 6.314207 5.786565 5.648785 4.471515 0.000000 5.058777 6.117788 5.049936 4.187575 3.596018 1.371785 2.797371 2.450901 5.808803 5.622074 4.848136 4.543351 1.481588 0.000000 4.919712 8.196542 3.483034 2.435158 1.384262 1.365924 1.394765 2.348967 4.602588 5.032579 3.305033 4.471156 3.674025 2.316048 0.000000 6.201167 4.100575 7.041664 6.446645 6.072211 3.726346 5.170754 4.395222 7.556690 6.900150 6.882267 5.601988 1.422017 2.533390 4.831186 0.000000 3.883247 4.100646 6.102807 5.013276 5.071662 2.862076 5.127896 4.937069 5.886091 5.219919 5.543628 3.747405 1.422016 2.509963 4.211338 2.449120 0.000000 6.579463 2.790064 8.074126 7.468628 7.262093 4.886579 6.545237 5.797617 8.305110 7.447183 7.837922 6.068683 2.462459 3.825769 6.097633 1.409717 2.831559 0.000000 4.448343 2.792049 7.267506 6.266166 6.443615 4.260360 6.510393 6.219683 6.813336 5.918020 6.688003 4.406925 2.462427 3.809709 5.615955 2.832668 1.408580 2.464231 0.000000 6.408872 7.004096 5.670795 4.980982 4.038434 2.413512 2.356717 1.371350 6.845012 6.815462 5.680399 5.868648 2.553388 1.425015 2.658127 3.035154 3.799616 4.431814 4.988554 0.000000 5.811362 1.819124 8.154796 7.370824 7.398575 5.076953 7.095660 6.558201 7.960175 6.996977 7.734339 5.538203 2.817271 4.298688 6.402426 2.426671 2.425523 1.409720 1.409979 5.219787 0.000000 2.856479 9.466852 3.333799 2.550833 3.942993 4.801692 6.150630 7.205402 1.104652 2.184411 2.189728 2.882244 6.572654 6.102501 4.871293 7.894703 5.989067 8.602206 6.885447 7.180558 8.140232 0.000000 4.276855 10.283619 2.664949 3.272264 4.495920 5.507380 6.557537 7.637264 1.103368 2.177701 2.137064 3.519847 7.314108 6.762885 5.426671 8.512238 6.938054 9.267490 7.840220 7.722026 8.950014 1.788003 0.000000 3.057841 8.545100 4.190607 4.311950 5.583652 5.574567 7.397579 8.186829 2.179346 1.105152 3.488533 2.171835 6.625025 6.596827 6.083126 7.707602 5.896164 8.111951 6.408552 7.841666 7.512874 2.500360 2.495146 0.000000 3.813458 8.333042 3.010102 3.869598 4.878524 4.774462 6.375383 7.096747 2.180057 1.109464 2.780775 2.131763 5.888672 5.708910 5.200540 6.860074 5.516954 7.426074 6.203570 6.810076 7.117315 3.091824 2.483235 1.783619 0.000000 2.425076 6.568916 3.411785 2.859992 3.581743 2.600252 4.777551 5.309626 2.880381 2.215133 2.763179 1.101392 3.586277 3.489677 3.469770 4.770744 3.119490 5.430804 4.051502 4.783883 5.111742 3.271078 3.870190 3.117711 2.540658 0.000000 2.432967 6.078090 4.730666 4.444579 5.351715 4.284041 6.562274 6.980527 3.550350 2.197537 4.091292 1.099616 4.519319 4.912232 5.272299 5.458114 3.677682 5.686869 4.002490 6.275102 5.032082 3.859600 4.360177 2.499084 2.522335 1.814910 0.000000 2.907116 8.687380 3.244672 1.024613 2.071632 3.006933 4.192233 5.233080 2.604219 3.422019 2.118823 3.186108 5.083832 4.345428 2.919686 6.483435 4.739707 7.394279 5.915202 5.283781 7.131845 2.296357 3.545282 4.190442 4.139949 2.837404 4.243831 0.000000 5.598652 10.106565 2.963367 2.079916 1.023093 3.276387 2.430745 3.789802 4.280759 5.283201 2.874486 5.263586 5.692881 4.371274 2.056129 6.875980 6.051346 8.124657 7.435281 4.551657 8.345661 4.478276 4.814051 6.262824 5.499305 4.513306 6.264512 2.830793 0.000000 7.073804 4.949624 7.257498 6.847501 6.288994 4.079792 5.017038 4.037117 8.097467 7.532582 7.263206 6.347187 2.191735 2.771310 4.962296 1.094868 3.448365 2.159607 3.927216 2.752396 3.413432 8.513395 9.001184 8.410285 7.388257 5.433031 6.272338 7.015857 6.977758 0.000000 2.918365 4.964270 5.547010 4.192503 4.420147 2.529352 4.911403 5.001471 5.072885 4.552506 4.815536 3.098150 2.176631 2.708504 3.803883 3.438912 1.094415 3.925909 2.172312 4.080948 3.421027 5.047573 6.157834 5.212876 5.027963 2.535977 3.261145 3.782038 5.431761 4.353004 0.000000 7.643514 2.918941 8.960082 8.481823 8.218123 5.854873 7.324129 6.450086 9.299467 8.400531 8.808037 7.060876 3.456388 4.712712 7.004576 2.181846 3.924960 1.093493 3.451450 5.103470 2.178266 9.642381 10.232303 9.053820 8.300338 6.433093 6.618728 8.451774 9.041487 2.493518 5.019342 0.000000 4.119718 2.925247 7.651413 6.543065 6.908814 4.915806 7.266861 7.107171 6.839033 5.884007 6.940827 4.383882 3.455267 4.687991 6.252336 3.926119 2.179383 3.452598 1.093518 5.938530 2.180310 6.790814 7.857026 6.201504 6.296361 4.285853 3.886920 6.056976 7.925057 5.020659 2.511453 4.350577 0.000000 7.252804 6.824669 6.687075 6.063483 5.125332 3.419431 3.310316 2.078409 7.868206 7.735567 6.736273 6.713320 2.842036 2.216283 3.747584 2.809809 4.196766 4.133623 5.181433 1.091352 5.133484 8.213052 8.750115 8.739588 7.686536 5.649527 6.998090 6.333057 5.605729 2.232165 4.694001 4.614080 6.202369 0.000000 0.3292579 0.1604345 0.1168860 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 10982 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1770.58714793613 -1770.02251040226 0.564637533873 -1770.65811159636 -0.635601194106 -1770.91943917353 -0.261327577169 -1770.92473768751 -0.005298513981 -1770.94225287272 -0.017515185205 -1770.94306240474 -0.000809532027 -1770.94326971604 -0.000207311297 -1770.94332470538 -0.000054989342 -1770.94333880785 -0.000014102466 -1770.94334372415 -0.000004916300 -1770.94316996496 0.000173759188 -1770.94317102878 -0.000001063815 -1770.94316869710 0.000002331680 -1770.94317297482 -0.000004277726 -1770.94317306658 -0.000000091763 -1770.94317307221 -0.000000005624 -1770.94317307237 -0.000000000165 -1770.94317307242 -0.000000000048 -1770.94317307238 0.000000000041 -1770.94317307 20 1.765876446004e+03 -7.884481746425e+03 2.490398362560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. -4.03965258e-01 -8.91371923e-01 -1.08719609e+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 17 17 8 7 7 7 7 7 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 0.027977005 -0.006528819 -0.032686732 0.031628972 -0.030980971 0.000036843 -0.003519392 0.013367234 0.040547792 -0.008179356 0.005707532 0.005484852 0.022571526 0.023494939 -0.002751964 -0.012813135 -0.014356967 -0.005759480 -0.018739548 0.026589355 0.001857377 -0.003985156 0.023556247 0.002716224 -0.001913166 -0.002468169 -0.002578118 0.000433688 -0.000986850 -0.000621256 0.001964882 -0.027656521 -0.036564324 -0.024759323 0.004491699 0.030377329 0.005094015 -0.000488286 -0.000186501 0.003679247 -0.031859104 -0.001914012 -0.021872735 -0.016127063 -0.002260927 0.011013929 0.000953393 0.004873548 -0.001879119 -0.010377898 -0.007228009 0.009418537 0.005427006 0.008473872 -0.005611173 -0.008158197 -0.007908501 0.011872665 0.031343393 0.005592537 -0.019409179 0.019425766 -0.000028084 0.004139394 -0.001980141 -0.005631022 -0.007421722 -0.001535293 -0.002285015 -0.001181826 -0.005390725 -0.003329162 -0.001784605 0.002109016 0.006172087 0.000304956 0.004942966 0.001279755 0.000463192 -0.004353507 0.002378541 0.001637243 -0.010619611 -0.005722827 -0.003704007 0.010401527 0.003957763 -0.001778555 0.005107248 0.002420005 -0.005437585 0.002359794 0.001108355 0.004863480 -0.001226841 0.002471453 0.000840238 -0.004753565 -0.001997866 0.006086615 0.000571413 -0.000294535 0.040547792 0.013168723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1770.97479563796 -1770.97481061721 -0.000014979259 -1770.97481047782 0.000000139391 -1770.97481071510 -0.000000237273 -1770.97481075102 -0.000000035921 -1770.97481075652 -0.000000005502 -1770.97481075696 -0.000000000437 -1770.97481075698 -0.000000000022 -1770.97481075701 -0.000000000035 -1770.97481076 9 1.764410953454e+03 -7.863524509267e+03 2.480442715275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719682 -100.702105 -18.753392 -14.078283 -14.076901 -14.061178 -14.048283 -14.037267 -10.027639 -10.020956 -9.992375 -9.989877 -9.967167 -9.956839 -9.949812 -9.943678 -9.942167 -9.939966 -9.935913 -9.932586 -9.927135 -9.198680 -9.180680 -7.024433 -7.010842 -7.010237 -7.005721 -6.993290 -6.993005 -0.991922 -0.970659 -0.932291 -0.879675 -0.831361 -0.816409 -0.787766 -0.782569 -0.751854 -0.724021 -0.711957 -0.707037 -0.657137 -0.641171 -0.626147 -0.588854 -0.576204 -0.567691 -0.549125 -0.528976 -0.526799 -0.491941 -0.482238 -0.461809 -0.450530 -0.445446 -0.439884 -0.438318 -0.424450 -0.416432 -0.406420 -0.404786 -0.389379 -0.378173 -0.374133 -0.362066 -0.352253 -0.346941 -0.339091 -0.338181 -0.332278 -0.326467 -0.324282 -0.296892 -0.288723 -0.284255 -0.278185 -0.271529 -0.269201 -0.260492 -0.254381 -0.240280 -0.228321 -0.218585 -0.198848 -0.124203 -0.085128 -0.068475 -0.051654 -0.044405 -0.039164 -0.028903 0.035460 0.041082 0.059094 0.078205 0.082605 0.089199 0.092325 0.095973 0.098197 0.104077 0.116782 0.129521 0.134001 0.142347 0.144926 0.149700 0.151610 0.154356 0.165371 0.166267 0.181057 0.189241 0.197256 0.204767 0.205966 0.215522 0.224758 0.236352 0.247028 0.254337 0.262931 0.268021 0.269868 0.273726 0.281520 0.290374 0.294268 0.303658 0.306385 0.317061 0.322589 0.328265 0.331332 0.333427 0.337049 0.344076 0.354474 0.356981 0.370276 0.371725 0.374065 0.382480 0.390595 0.392994 0.396011 0.400533 0.406881 0.415613 0.433868 0.440718 0.447858 0.452176 0.462224 0.471146 0.477561 0.490911 0.506291 0.508693 0.514443 0.532831 0.546659 0.550445 0.563679 0.572143 0.582510 0.586238 0.601409 0.612065 0.617904 0.624470 0.644807 0.651041 0.665578 0.674956 0.678446 0.684913 0.701557 0.707829 0.722675 0.732941 0.755645 0.760028 0.773647 0.776850 0.790859 0.802541 0.830652 0.837069 0.867767 0.873618 0.898494 0.900313 0.923084 0.928303 0.948684 0.952784 0.954358 0.964413 0.983326 0.993421 1.023151 1.075677 1.082173 1.098012 1.115211 1.134500 1.142916 1.146606 1.171807 1.213612 1.241766 1.250147 1.255367 1.312230 1.323359 1.353090 1.394624 1.417618 1.438320 1.454683 1.533134 1.685818 5.858708 5.890494 5.893250 5.905576 5.915672 5.935299 8.662282 8.792688 22.247579 22.395286 22.414760 22.452835 22.507066 22.542919 22.552695 22.593358 22.603583 22.631532 22.671901 22.678053 22.754554 31.386626 31.430771 31.474408 31.512376 31.540617 41.539216 217.533410 217.694668 137.016877 137.017172 29.117417 22.046609 22.046673 22.047283 22.046377 22.044932 15.955794 15.957515 15.954459 15.956569 15.957779 15.952864 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0.18962 0.00234 0.00134 -0.00137 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 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97392 1.01244 1.07758 0.93586 1.80209 1.80213 1.78320 0.22794 0.22806 0.22933 0.90766 0.90737 0.66897 0.99797 0.98972 0.59951 0.74384 1.22401 0.97468 1.01026 1.08988 0.92775 1.79148 1.79326 1.80270 0.22820 0.22806 0.22758 0.77979 0.80233 0.91983 0.74467 0.77938 0.97027 1.13253 0.85917 0.97662 0.84973 1.06417 1.24498 1.06600 0.38085 0.39060 0.26371 1.15919 0.83115 0.82824 0.70990 1.16643 0.88563 1.03488 0.40822 0.11786 0.20800 1.15908 0.83125 0.82072 0.72179 0.98170 0.89580 1.23124 0.15639 0.08066 0.43025 1.15970 0.83029 0.88186 0.75854 0.92320 1.12201 0.89305 -0.04458 0.29349 0.28628 1.16004 0.82995 0.91281 0.80316 0.98261 0.98283 0.86587 0.14509 0.15457 0.26239 1.16012 0.82990 0.92171 0.80742 0.85683 1.15604 0.79309 -0.03848 0.28848 0.25870 1.17424 0.81421 0.72490 0.65523 0.90740 0.84503 0.93349 0.17135 0.07260 0.20679 1.17429 0.81425 0.72689 0.61403 0.83895 0.91001 0.91130 0.03145 0.15971 0.18596 1.17461 0.81404 0.79526 0.25670 0.74496 0.89827 0.81830 0.15037 0.08951 0.03713 1.17449 0.81405 0.73517 0.78899 0.93061 0.99012 0.65082 0.13607 0.28010 0.08275 1.17434 0.81386 0.75353 0.46011 0.88623 0.88657 0.83906 -0.10472 -0.08796 0.02458 1.17443 0.81389 0.77393 0.38964 0.87860 0.93180 0.74906 -0.11450 0.01224 0.21949 1.17442 0.81422 0.79287 0.24098 0.86724 0.88128 0.78871 0.04272 0.17105 0.18315 1.17439 0.81400 0.75352 0.56366 0.87997 0.90410 0.82502 0.06541 0.18495 0.18926 1.17439 0.81394 0.75692 0.56553 0.91824 0.86943 0.81908 0.14321 0.06301 0.20214 1.17438 0.81408 0.75303 0.52756 0.91760 0.87025 0.83062 0.17074 -0.01417 0.17432 1.17438 0.81406 0.75309 0.53255 0.87271 0.91880 0.82692 -0.02674 0.19738 0.16383 1.17433 0.81410 0.76345 0.49436 0.92153 0.88783 0.80518 0.13922 0.15965 0.23072 1.17453 0.81397 0.75449 0.64296 0.82291 0.83610 0.86572 0.02104 0.02805 0.14960 0.51001 0.25750 0.50789 0.24028 0.51102 0.24794 0.50573 0.25193 0.50529 0.17004 0.51151 0.21136 0.48471 0.17851 0.48260 0.16480 0.51485 0.24403 0.50792 0.21396 0.51073 0.22766 0.51035 0.22044 0.51337 0.23177 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 Cl Cl O N N N N N 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 -0.111604 -0.037952 -0.228356 -0.349485 -0.308869 -0.103842 -0.099322 -0.033814 -0.505241 -0.366846 0.220854 -0.583171 0.354411 0.171413 0.043367 -0.354278 -0.325914 -0.218401 -0.226990 -0.390371 -0.109374 0.232489 0.251826 0.241036 0.242337 0.324671 0.277128 0.336783 0.352607 0.241120 0.278117 0.261609 0.269210 0.254851 0.00000 2.48341167e-01 -1.32549771e+00 -3.47892819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6312 -3.3691 -0.8843 3.5399 -132.7306 -148.8899 -138.5495 16.4386 13.3242 -4.9254 7.3260 -8.8332 1.5072 16.4386 13.3242 -4.9254 -64.8600 40.1748 45.3811 -21.6510 59.2971 -3.7450 3.1673 49.7773 26.6296 27.2891 -7227.7371 -4120.7058 -649.7862 582.2850 88.5248 457.8729 -246.4810 -157.1778 -178.0030 -1747.2675 -1334.8468 -741.2026 -64.6383 -90.8138 117.8038 0 -1770.9748108 5.196E-9 1.743E-5 5.4467232,-6.5672564,1.1205332,12.2216842,9.9062501,-3.6619101 C01 [X(C13H13Cl2N5O1)] 0.2483412 -1.3254977 -0.3478928 @ -0.000008284 -0.000015126 -0.000021323 -0.000020849 0.000015479 0.000009963 -0.000009411 0.000012212 -0.000023645 0.000001388 0.000002880 -0.000011380 -0.000010192 0.000020634 -0.000009374 -0.000016548 -0.000020871 -0.000020614 0.000006327 0.000033133 -0.000019557 -0.000045980 0.000021044 -0.000002105 -0.000017372 -0.000021066 -0.000051391 -0.000000129 0.000003531 0.000014859 0.000034693 0.000030911 0.000034833 0.000008986 0.000006397 0.000048642 0.000006378 -0.000007790 -0.000001230 0.000001366 0.000020324 0.000010500 -0.000013422 -0.000053965 0.000006402 0.000028437 -0.000007313 0.000018352 -0.000001580 -0.000003354 -0.000005563 -0.000017740 0.000017771 0.000006407 -0.000004639 0.000017258 0.000013891 0.000042846 -0.000019920 0.000000648 0.000029215 -0.000035395 0.000003747 0.000009278 0.000020761 0.000001691 0.000005086 -0.000010356 0.000011104 -0.000002111 0.000002481 -0.000010385 0.000000429 0.000008118 -0.000006915 -0.000009180 -0.000001284 -0.000012468 -0.000008304 -0.000006619 0.000003653 0.000012847 0.000003842 -0.000000011 0.000007828 -0.000016263 0.000004813 -0.000009614 0.000001000 -0.000003802 -0.000000605 -0.000004582 0.000007080 -0.000001019 -0.000004031 0.000008971 0.000003300 -0.000007000 0.000011454 -0.000001424 -0.000002843 -0.000017247 313.0779999999998 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000051131 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13Cl2N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0779999999998 0 1 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21995.inp" -scrdir="/scratch/" chk=000051131-Freq.chk nprocshared=8 mem=31GB #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 000051131 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 35 16 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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| 0.000136 0.000041 0.045835 0.014620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.984420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.6960667546 252 580 252 84 84 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 34 34 34 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 0 313.0779999999998 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.949843 0.000000 4.997096 9.746215 0.000000 3.628531 8.999568 2.333852 0.000000 4.677481 9.139621 2.796466 1.394413 0.000000 4.133252 6.855857 3.913603 2.819728 2.377131 0.000000 6.301823 8.914628 4.319113 3.633146 2.323748 2.469303 0.000000 6.934974 8.355168 5.372487 4.773280 3.568383 2.831727 1.363162 0.000000 3.279121 9.327407 2.464639 2.458748 3.770699 4.546196 5.837301 6.861070 0.000000 2.843695 8.210609 3.220809 3.395503 4.587556 4.570724 6.324224 7.114304 1.552268 0.000000 3.886415 9.289819 1.261167 1.403362 2.433962 3.556544 4.423461 5.514470 1.528413 2.541004 0.000000 1.917342 6.784141 3.841158 3.374936 4.371185 3.657184 5.812253 6.399783 2.589476 1.527368 3.063755 0.000000 4.936656 4.636394 5.956486 5.111431 4.819377 2.443861 4.278914 3.815682 6.314207 5.786565 5.648785 4.471515 0.000000 5.058777 6.117788 5.049937 4.187576 3.596018 1.371786 2.797371 2.450901 5.808803 5.622074 4.848137 4.543351 1.481588 0.000000 4.919712 8.196541 3.483035 2.435158 1.384263 1.365923 1.394765 2.348967 4.602588 5.032578 3.305033 4.471155 3.674024 2.316047 0.000000 6.201167 4.100575 7.041664 6.446645 6.072211 3.726347 5.170754 4.395222 7.556690 6.900150 6.882267 5.601989 1.422017 2.533390 4.831185 0.000000 3.883247 4.100645 6.102808 5.013277 5.071663 2.862077 5.127895 4.937069 5.886091 5.219919 5.543629 3.747406 1.422016 2.509964 4.211337 2.449120 0.000000 6.579463 2.790064 8.074126 7.468629 7.262093 4.886579 6.545236 5.797617 8.305109 7.447182 7.837922 6.068683 2.462459 3.825769 6.097633 1.409717 2.831559 0.000000 4.448343 2.792049 7.267506 6.266166 6.443614 4.260360 6.510392 6.219682 6.813336 5.918019 6.688002 4.406925 2.462427 3.809709 5.615953 2.832668 1.408579 2.464231 0.000000 6.408871 7.004096 5.670795 4.980982 4.038434 2.413512 2.356717 1.371350 6.845011 6.815461 5.680399 5.868648 2.553388 1.425015 2.658127 3.035155 3.799617 4.431815 4.988554 0.000000 5.811362 1.819124 8.154797 7.370824 7.398575 5.076954 7.095660 6.558202 7.960175 6.996977 7.734339 5.538203 2.817271 4.298688 6.402426 2.426671 2.425523 1.409720 1.409979 5.219787 0.000000 2.856478 9.466851 3.333799 2.550832 3.942993 4.801691 6.150630 7.205402 1.104652 2.184410 2.189728 2.882244 6.572654 6.102501 4.871293 7.894703 5.989067 8.602205 6.885447 7.180558 8.140232 0.000000 4.276855 10.283618 2.664949 3.272264 4.495919 5.507380 6.557536 7.637264 1.103368 2.177701 2.137064 3.519847 7.314108 6.762885 5.426671 8.512239 6.938054 9.267490 7.840220 7.722026 8.950014 1.788003 0.000000 3.057841 8.545099 4.190607 4.311950 5.583652 5.574567 7.397578 8.186829 2.179346 1.105152 3.488533 2.171835 6.625024 6.596827 6.083126 7.707602 5.896164 8.111951 6.408552 7.841665 7.512874 2.500361 2.495146 0.000000 3.813458 8.333042 3.010102 3.869598 4.878524 4.774462 6.375382 7.096747 2.180057 1.109465 2.780776 2.131763 5.888671 5.708910 5.200540 6.860074 5.516954 7.426073 6.203569 6.810076 7.117315 3.091824 2.483236 1.783619 0.000000 2.425076 6.568915 3.411786 2.859993 3.581743 2.600252 4.777551 5.309626 2.880380 2.215133 2.763179 1.101391 3.586277 3.489678 3.469770 4.770744 3.119490 5.430804 4.051501 4.783883 5.111742 3.271077 3.870190 3.117711 2.540658 0.000000 2.432967 6.078089 4.730666 4.444579 5.351715 4.284041 6.562274 6.980528 3.550350 2.197537 4.091293 1.099616 4.519320 4.912232 5.272299 5.458115 3.677683 5.686869 4.002490 6.275102 5.032082 3.859600 4.360177 2.499084 2.522335 1.814911 0.000000 2.907114 8.687379 3.244673 1.024614 2.071632 3.006933 4.192234 5.233081 2.604219 3.422019 2.118823 3.186107 5.083832 4.345428 2.919686 6.483435 4.739708 7.394279 5.915201 5.283781 7.131845 2.296357 3.545282 4.190442 4.139950 2.837404 4.243831 0.000000 5.598651 10.106565 2.963367 2.079916 1.023093 3.276387 2.430746 3.789803 4.280758 5.283200 2.874486 5.263586 5.692881 4.371275 2.056130 6.875980 6.051346 8.124658 7.435281 4.551657 8.345662 4.478276 4.814050 6.262824 5.499305 4.513307 6.264513 2.830793 0.000000 7.073803 4.949623 7.257499 6.847501 6.288994 4.079792 5.017038 4.037117 8.097467 7.532581 7.263206 6.347186 2.191735 2.771310 4.962295 1.094868 3.448364 2.159606 3.927215 2.752396 3.413432 8.513394 9.001184 8.410284 7.388256 5.433030 6.272338 7.015857 6.977758 0.000000 2.918365 4.964269 5.547011 4.192503 4.420148 2.529353 4.911403 5.001472 5.072885 4.552506 4.815537 3.098150 2.176632 2.708505 3.803883 3.438912 1.094415 3.925909 2.172311 4.080949 3.421027 5.047573 6.157835 5.212876 5.027963 2.535978 3.261145 3.782038 5.431762 4.353004 0.000000 7.643514 2.918940 8.960082 8.481823 8.218123 5.854873 7.324128 6.450086 9.299466 8.400530 8.808037 7.060876 3.456388 4.712712 7.004575 2.181845 3.924959 1.093492 3.451449 5.103470 2.178266 9.642380 10.232302 9.053819 8.300337 6.433092 6.618727 8.451773 9.041488 2.493518 5.019341 0.000000 4.119718 2.925246 7.651414 6.543065 6.908814 4.915806 7.266860 7.107171 6.839033 5.884006 6.940827 4.383882 3.455268 4.687991 6.252335 3.926119 2.179383 3.452598 1.093519 5.938530 2.180310 6.790813 7.857026 6.201503 6.296360 4.285853 3.886920 6.056976 7.925058 5.020658 2.511453 4.350576 0.000000 7.252804 6.824670 6.687075 6.063483 5.125331 3.419431 3.310315 2.078408 7.868206 7.735566 6.736273 6.713320 2.842036 2.216283 3.747584 2.809809 4.196766 4.133624 5.181433 1.091352 5.133484 8.213051 8.750115 8.739588 7.686536 5.649527 6.998091 6.333057 5.605729 2.232166 4.694001 4.614080 6.202369 0.000000 C13H13Cl2N5O 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 0 313.0779999999998 AuxInfo=1/0/N:10,9,16,17,18,19,12,20,13,21,14,11,15,1,2,8,6,4,7,5,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.2,21.1/rA:34ClClO1NNN2N2N2CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;;s7;;s9;s3s4s9;s1s10;;s6s13;s5s6s7;s13;s13;s16;s17;s8s14;s2s18s19;s9;s9;s10;s10;s12;s12;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3292579 0.1604345 0.1168860 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 10982 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1770.65093720356 -1770.07181632567 0.579120877891 -1770.60402642492 -0.532210099257 -1770.91118095997 -0.307154535045 -1770.94380845546 -0.032627495491 -1770.97014642214 -0.026337966683 -1770.97277366151 -0.002627239362 -1770.97455122360 -0.001777562095 -1770.97470162858 -0.000150404982 -1770.97474467184 -0.000043043253 -1770.97475111471 -0.000006442877 -1770.97475539850 -0.000004283783 -1770.97475504529 0.000000353210 -1770.97475557160 -0.000000526317 -1770.97475583376 -0.000000262155 -1770.97475586921 -0.000000035453 -1770.97475587140 -0.000000002192 -1770.97475587158 -0.000000000179 -1770.97475587167 -0.000000000093 -1770.97475587160 0.000000000077 -1770.97475587 20 1.764411246559e+03 -7.863525225362e+03 2.480443156177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429463. IVT= 213070 IEndB= 213070 NGot= 4160749568 MDV= 3652417118 LenX= 3652417118 LenY= 3652353173 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226674. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 6.98D+02 1.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.70D+02 2.31D+00. 102 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.17D-01 1.54D-01. 102 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.04D-03 3.80D-03. 87 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.27D-07 4.69D-05. 18 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.86D-11 6.74D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 6.02D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.387 -30.229 215.662 11.747 10.927 125.267 522.143 -81.658 425.571 40.099 50.238 251.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.400S 2017-05-16T06:44:27.000+02:00 -100.71968 -100.70210 -18.75338 -14.07829 -14.07691 -14.06117 -14.04827 -14.03725 -10.02763 -10.02095 -9.99237 -9.98988 -9.96717 -9.95683 -9.94982 -9.94367 -9.94216 -9.93996 -9.93591 -9.93258 -9.92713 -9.19868 -9.18068 -7.02443 -7.01084 -7.01024 -7.00572 -6.99329 -6.99301 -0.99192 -0.97065 -0.93229 -0.87967 -0.83136 -0.81641 -0.78777 -0.78257 -0.75185 -0.72402 -0.71196 -0.70704 -0.65714 -0.64117 -0.62614 -0.58885 -0.57620 -0.56769 -0.54912 -0.52897 -0.52680 -0.49194 -0.48223 -0.46180 -0.45053 -0.44544 -0.43988 -0.43832 -0.42444 -0.41643 -0.40642 -0.40478 -0.38938 -0.37817 -0.37413 -0.36206 -0.35225 -0.34694 -0.33909 -0.33818 -0.33228 -0.32647 -0.32428 -0.29689 -0.28872 -0.28425 -0.27818 -0.27153 -0.26920 -0.26049 -0.25438 -0.24028 -0.22832 -0.21858 -0.19884 -0.12420 -0.08513 -0.06848 -0.05165 -0.04440 -0.03916 -0.02890 0.03546 0.04108 0.05910 0.07821 0.08260 0.08920 0.09233 0.09598 0.09821 0.10408 0.11679 0.12953 0.13401 0.14235 0.14493 0.14971 0.15161 0.15436 0.16537 0.16627 0.18106 0.18927 0.19724 0.20478 0.20599 0.21552 0.22479 0.23635 0.24702 0.25443 0.26297 0.26805 0.26990 0.27374 0.28153 0.29038 0.29428 0.30366 0.30644 0.31707 0.32256 0.32826 0.33134 0.33344 0.33706 0.34410 0.35446 0.35701 0.37027 0.37172 0.37407 0.38249 0.39061 0.39302 0.39601 0.40052 0.40690 0.41563 0.43389 0.44070 0.44787 0.45218 0.46223 0.47111 0.47757 0.49092 0.50627 0.50869 0.51446 0.53284 0.54667 0.55045 0.56368 0.57214 0.58251 0.58622 0.60143 0.61206 0.61791 0.62447 0.64481 0.65105 0.66558 0.67499 0.67846 0.68492 0.70157 0.70782 0.72268 0.73293 0.75563 0.76003 0.77364 0.77688 0.79088 0.80256 0.83065 0.83707 0.86777 0.87362 0.89850 0.90033 0.92309 0.92832 0.94870 0.95277 0.95437 0.96441 0.98334 0.99340 1.02315 1.07568 1.08212 1.09800 1.11520 1.13450 1.14291 1.14663 1.17184 1.21361 1.24176 1.25015 1.25535 1.31225 1.32334 1.35308 1.39462 1.41766 1.43833 1.45470 1.53315 1.68583 5.85865 5.89049 5.89324 5.90558 5.91568 5.93529 8.66228 8.79267 22.24758 22.39529 22.41477 22.45284 22.50707 22.54292 22.55270 22.59336 22.60359 22.63153 22.67190 22.67806 22.75456 31.38663 31.43077 31.47441 31.51239 31.54063 41.53923 217.53341 217.69467 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 Cl Cl O N N N N N 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 -0.111574 -0.037937 -0.228408 -0.349473 -0.308888 -0.103897 -0.099360 -0.033846 -0.505278 -0.366781 0.220913 -0.583193 0.354426 0.171383 0.043570 -0.354426 -0.325713 -0.218358 -0.227023 -0.390474 -0.109404 0.232492 0.251826 0.241031 0.242317 0.324640 0.277123 0.336791 0.352609 0.241151 0.278045 0.261601 0.269221 0.254894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N N N C C C C C C C C C C C C C -0.111574 -0.037937 -0.228408 -0.012682 0.043722 -0.103897 -0.099360 -0.033846 -0.020959 0.116567 0.220913 0.018569 0.354426 0.171383 0.043570 -0.113274 -0.047668 0.043243 0.042198 -0.135580 -0.109404 0.00000 4.62140800e-01 -1.29957568e+00 -1.94507728e-01 2.84387243e+02 -3.02287459e+01 2.15662465e+02 1.17470761e+01 1.09271157e+01 1.25267483e+02 -6.0941 -3.8423 -3.5598 0.0018 0.0021 0.0025 20.5270 23.0447 36.6928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2592 22.8856 36.6817 44.4840 62.3789 65.7535 77.6421 86.6901 130.0492 150.5440 162.9420 169.9104 221.1301 253.7096 273.4116 292.3907 301.4879 311.5674 338.4497 409.2245 421.4353 431.9178 446.5057 460.8927 482.7668 497.4082 516.0580 571.9737 583.0791 615.6196 624.8141 652.3790 658.7447 678.8583 720.3245 728.0509 738.8922 776.9283 794.4070 828.7784 848.7269 867.1696 869.9153 901.6347 920.0771 958.3747 959.6691 972.6603 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