Gaussian 09 GINC-KIMIK2068 CBGUSER 000129138 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 377.95139999999986 0 1 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2336.inp" -scrdir="/scratch/" chk=000129138.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 000129138 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 35 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 11 11 11 12 13 13 14 15 16 16 17 17 18 20 21 22 18 19 20 21 11 16 14 16 10 10 12 19 24 15 12 13 23 15 14 17 20 18 25 26 21 27 19 22 22 28 1.7015 1.6945 1.7275 1.7211 1.4335 1.4245 1.37 1.429 1.26 1.2599 1.3691 1.3704 1.0107 1.4093 1.519 1.5087 1.0941 1.3755 1.3995 1.4019 1.3959 1.4167 1.0972 1.0945 1.3953 1.088 1.3774 1.3941 1.3937 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 12 12 19 7 7 8 5 5 5 12 12 13 9 9 11 11 11 14 6 6 13 10 10 12 5 5 5 6 6 25 13 13 21 1 1 15 2 2 9 3 3 14 4 4 17 20 20 21 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 16 19 24 24 8 15 15 12 13 23 13 23 23 11 15 15 14 17 17 13 20 20 12 18 18 6 25 26 25 26 26 21 27 27 15 19 19 9 18 18 14 22 22 17 22 22 21 28 28 113.0055 112.6759 109.4737 125.8486 124.6767 121.1739 119.41 119.4161 108.1058 111.9729 105.7741 116.3339 109.5321 104.5668 120.7056 108.0254 131.2691 120.0698 120.8456 119.062 122.5591 116.8657 120.56 124.4442 128.2697 107.2861 114.8597 110.7382 107.1356 109.8077 107.0626 106.8294 120.3755 119.5659 120.058 125.6111 127.0132 107.3757 118.5877 133.5731 107.8392 121.5834 118.5095 119.9037 119.9647 119.9622 120.0731 120.0196 120.0949 119.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 11 11 11 16 16 14 14 14 19 19 24 24 12 12 24 24 7 7 8 8 5 5 13 13 23 23 5 5 12 12 23 23 9 9 11 11 11 11 17 17 11 11 14 14 6 6 13 13 10 10 12 12 13 13 27 27 1 1 15 15 3 3 14 14 4 4 17 17 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 16 16 16 14 14 16 16 16 12 12 12 12 19 19 19 19 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 12 13 23 6 25 26 13 20 5 25 26 11 15 11 15 2 18 2 18 12 18 12 18 9 15 9 15 9 15 14 17 14 17 14 17 10 18 10 18 6 20 6 20 21 27 21 27 3 22 3 22 1 19 1 19 4 22 4 22 2 9 2 9 21 28 21 28 20 28 20 28 91.4772 -37.9568 -151.2725 59.902 -65.1819 178.6694 17.2755 -164.1363 -47.6443 77.9245 -166.4527 -179.9819 0.0384 0.3788 -179.6009 179.9114 -0.0325 -0.4441 179.612 179.9311 -0.0111 -0.08 179.9777 -97.102 82.8723 29.8452 -150.1805 148.0975 -31.9282 9.5066 -168.7498 -115.4969 66.2467 123.5684 -54.688 -179.9814 -0.0289 0.0418 179.9943 0.8773 -177.6601 179.1648 0.6273 178.3292 -1.3946 0.0554 -179.6684 -0.2001 -179.531 178.4181 -0.9128 -0.0764 179.9593 179.9735 0.0092 179.505 -0.4525 -0.7726 179.27 0.1183 -179.9496 -179.918 0.014 -178.8418 0.8909 0.5096 -179.7577 -179.7884 0.4783 0.169 -179.5643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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 28 28 28 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= 64022 LenC2= 10507 LenP2D= 32658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.93D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00594 0.00915 0.01419 0.01547 0.01632 0.01850 0.01996 0.02077 0.02084 0.02121 0.02123 0.02156 0.02159 0.02164 0.02167 0.02172 0.02220 0.02283 0.03707 0.05496 0.06451 0.07979 0.08694 0.09676 0.10209 0.11570 0.12408 0.15817 0.15994 0.16002 0.17314 0.18888 0.20200 0.22040 0.23454 0.23699 0.23907 0.24606 0.24845 0.24937 0.24997 0.24999 0.25007 0.25040 0.25251 0.25428 0.27886 0.28741 0.30843 0.31812 0.33012 0.34066 0.34310 0.34344 0.35039 0.35103 0.36019 0.36327 0.37856 0.38520 0.39679 0.41034 0.41467 0.42326 0.44418 0.45394 0.45888 0.46141 0.46588 0.47000 0.47188 0.49279 0.50361 0.50980 0.56287 0.79465 0.81526 RFO step: Lambda=-4.51552095D-07. 1 2 3 0.00147543 0.00000125 0.00000000 0.00000197 0.00000173 0.00000173 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 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 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 3.35102 3.35058 3.41277 3.43385 2.83509 2.71206 2.63878 2.80691 2.43583 2.45307 2.62820 2.63017 1.93259 2.73970 2.85593 2.88711 2.07864 2.67373 2.69151 2.67617 2.68329 2.72728 2.09773 2.07252 2.65315 2.06894 2.63480 2.65403 2.66622 2.06524 1.94732 1.98787 1.92780 2.16392 2.18840 2.16555 2.06435 2.05327 1.93738 1.91183 1.78492 1.97445 1.89649 1.94987 2.13097 1.85194 2.29752 2.09034 2.09948 2.09212 2.14808 2.05771 2.07706 2.17248 2.21498 1.89568 1.95658 1.95635 1.87420 1.87682 1.83989 1.95764 2.08603 2.09501 2.10199 2.25725 2.17055 1.85491 2.12198 2.26681 1.89433 2.08066 2.08304 2.11947 2.08499 2.07394 2.12421 2.06735 2.10074 2.11510 1.33586 -0.85698 -2.92733 1.13477 -0.97792 -3.13553 0.18367 -2.98595 -0.76586 1.39209 -2.79952 3.08093 0.01046 -0.14101 3.07171 3.11582 -0.01502 0.05595 -3.07490 -2.89590 0.25769 0.25269 -2.87690 -1.78051 1.26961 0.37691 -2.85616 2.55297 -0.68010 0.28710 -2.80091 -1.88431 1.31087 2.25210 -0.83590 -3.13363 -0.00217 0.08860 -3.06312 0.03985 -3.07341 3.12809 0.01482 3.08617 -0.03639 -0.00178 -3.12434 0.01543 -3.13154 3.13016 -0.01681 0.01530 3.12446 -3.11585 -0.00669 3.14105 -0.00999 -0.01966 3.11249 -0.00545 3.12421 -3.11665 0.01301 -3.14156 0.00019 0.00541 -3.13602 3.14041 -0.00134 0.00820 -3.13355 -0.00004 0.00000 0.00003 0.00012 -0.00016 0.00016 -0.00002 -0.00012 -0.00017 -0.00008 -0.00003 -0.00012 -0.00002 -0.00011 0.00002 -0.00003 0.00000 -0.00004 -0.00006 0.00005 -0.00006 -0.00008 -0.00004 -0.00002 -0.00006 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00003 -0.00002 0.00006 -0.00007 0.00005 0.00003 0.00001 -0.00001 0.00004 0.00006 0.00000 0.00004 0.00002 0.00003 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00039 0.00045 0.00020 0.00025 -0.00048 0.00056 0.00025 -0.00060 0.00006 0.00010 -0.00002 -0.00010 -0.00005 0.00002 0.00016 0.00009 0.00003 0.00006 -0.00005 0.00005 -0.00006 -0.00012 -0.00007 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00008 -0.00028 -0.00004 0.00024 -0.00011 -0.00006 -0.00001 0.00006 0.00029 0.00014 0.00012 -0.00017 -0.00026 -0.00009 0.00020 0.00001 -0.00018 0.00006 0.00002 -0.00009 -0.00011 0.00003 0.00008 0.00008 -0.00007 -0.00002 -0.00019 -0.00037 -0.00009 0.00040 0.00024 0.00004 -0.00003 0.00005 -0.00002 0.00013 -0.00014 0.00000 0.00001 -0.00007 0.00006 -0.00006 0.00002 0.00004 -0.00003 -0.00010 0.00013 -0.00013 0.00008 0.00004 0.00092 0.00082 0.00081 0.00063 0.00050 0.00076 0.00098 0.00090 -0.00141 -0.00172 -0.00134 -0.00001 -0.00026 0.00122 0.00097 -0.00032 0.00021 -0.00159 -0.00106 -0.00155 -0.00169 -0.00155 -0.00170 -0.00069 -0.00035 -0.00040 -0.00007 -0.00084 -0.00050 -0.00119 -0.00098 -0.00156 -0.00135 -0.00102 -0.00081 0.00008 0.00021 -0.00022 -0.00010 0.00046 0.00053 0.00025 0.00033 -0.00040 -0.00040 -0.00019 -0.00019 -0.00014 -0.00016 -0.00022 -0.00023 0.00032 0.00004 0.00019 -0.00008 0.00001 -0.00005 0.00001 -0.00005 0.00026 -0.00033 0.00051 -0.00007 -0.00002 -0.00008 0.00000 -0.00006 0.00009 0.00015 0.00014 0.00020 -0.00018 -0.00010 0.00003 0.00022 -0.00035 0.00024 -0.00004 -0.00023 -0.00018 -0.00013 -0.00005 -0.00012 0.00000 -0.00017 0.00007 -0.00002 0.00001 -0.00004 -0.00006 0.00005 -0.00008 -0.00009 -0.00004 -0.00002 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00055 -0.00008 0.00005 -0.00013 0.00020 0.00005 0.00000 -0.00005 -0.00018 -0.00011 0.00020 0.00010 0.00029 -0.00031 0.00014 -0.00002 -0.00014 -0.00009 0.00018 -0.00008 -0.00006 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00010 -0.00022 -0.00005 0.00027 0.00015 -0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00007 0.00010 -0.00003 0.00005 -0.00016 0.00010 -0.00010 -0.00005 0.00015 -0.00019 0.00014 0.00006 -0.00120 -0.00113 -0.00083 0.00086 0.00074 0.00095 -0.00013 0.00006 -0.00020 -0.00036 -0.00018 -0.00088 -0.00049 0.00070 0.00108 0.00002 0.00057 -0.00157 -0.00101 0.00325 0.00339 0.00342 0.00355 -0.00094 -0.00143 -0.00114 -0.00163 -0.00124 -0.00173 0.00100 0.00078 0.00124 0.00102 0.00101 0.00079 0.00035 0.00023 0.00077 0.00066 -0.00027 -0.00046 -0.00004 -0.00023 0.00034 0.00045 0.00011 0.00023 -0.00016 0.00001 0.00002 0.00019 0.00005 -0.00002 0.00017 0.00010 -0.00012 0.00005 -0.00024 -0.00006 0.00014 -0.00047 0.00021 -0.00040 0.00014 0.00011 -0.00003 -0.00006 0.00008 0.00011 -0.00010 -0.00007 0.00021 0.00035 0.00023 0.00047 -0.00082 0.00081 0.00020 -0.00083 -0.00012 -0.00002 -0.00008 -0.00022 -0.00005 -0.00015 0.00024 0.00006 0.00003 0.00001 -0.00011 0.00010 -0.00014 -0.00021 -0.00011 -0.00006 -0.00011 -0.00004 -0.00003 -0.00003 -0.00005 -0.00008 -0.00063 -0.00035 0.00001 0.00012 0.00009 -0.00001 -0.00001 0.00001 0.00012 0.00003 0.00031 -0.00006 0.00004 -0.00040 0.00033 -0.00002 -0.00033 -0.00002 0.00020 -0.00017 -0.00016 0.00004 0.00013 0.00008 -0.00006 -0.00002 -0.00028 -0.00059 -0.00015 0.00067 0.00038 0.00002 -0.00006 0.00006 0.00000 0.00006 -0.00009 0.00001 -0.00007 0.00003 0.00003 0.00000 -0.00014 0.00014 -0.00014 -0.00014 0.00028 -0.00032 0.00022 0.00010 -0.00028 -0.00031 -0.00002 0.00149 0.00125 0.00171 0.00085 0.00097 -0.00161 -0.00208 -0.00152 -0.00089 -0.00075 0.00192 0.00206 -0.00030 0.00079 -0.00315 -0.00207 0.00171 0.00170 0.00187 0.00186 -0.00163 -0.00178 -0.00154 -0.00169 -0.00208 -0.00223 -0.00019 -0.00020 -0.00032 -0.00033 -0.00001 -0.00003 0.00044 0.00044 0.00055 0.00056 0.00019 0.00007 0.00021 0.00010 -0.00006 0.00005 -0.00008 0.00004 -0.00030 -0.00015 -0.00020 -0.00004 0.00038 0.00003 0.00037 0.00002 -0.00011 0.00001 -0.00023 -0.00011 0.00040 -0.00080 0.00072 -0.00048 0.00012 0.00004 -0.00003 -0.00012 0.00017 0.00026 0.00005 0.00014 3.35123 3.35093 3.41300 3.43431 2.83427 2.71287 2.63898 2.80608 2.43570 2.45305 2.62812 2.62995 1.93254 2.73955 2.85617 2.88717 2.07867 2.67374 2.69140 2.67627 2.68314 2.72706 2.09762 2.07247 2.65304 2.06889 2.63477 2.65400 2.66617 2.06516 1.94670 1.98751 1.92780 2.16403 2.18848 2.16554 2.06434 2.05328 1.93750 1.91186 1.78523 1.97438 1.89653 1.94947 2.13131 1.85192 2.29719 2.09032 2.09968 2.09194 2.14792 2.05775 2.07719 2.17255 2.21492 1.89567 1.95630 1.95575 1.87406 1.87748 1.84028 1.95766 2.08597 2.09508 2.10198 2.25732 2.17046 1.85492 2.12191 2.26684 1.89436 2.08066 2.08290 2.11961 2.08486 2.07380 2.12449 2.06702 2.10096 2.11520 1.33558 -0.85729 -2.92735 1.13625 -0.97667 -3.13382 0.18453 -2.98499 -0.76747 1.39001 -2.80104 3.08004 0.00971 -0.13909 3.07377 3.11552 -0.01424 0.05279 -3.07697 -2.89420 0.25939 0.25456 -2.87504 -1.78213 1.26783 0.37537 -2.85785 2.55089 -0.68233 0.28691 -2.80111 -1.88463 1.31054 2.25209 -0.83593 -3.13320 -0.00172 0.08915 -3.06256 0.04004 -3.07334 3.12830 0.01492 3.08610 -0.03633 -0.00186 -3.12430 0.01513 -3.13169 3.12996 -0.01685 0.01568 3.12449 -3.11548 -0.00667 3.14093 -0.00999 -0.01989 3.11238 -0.00505 3.12341 -3.11593 0.01253 -3.14144 0.00023 0.00538 -3.13614 3.14058 -0.00109 0.00825 -3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000039 0.007248 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.291829e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 7 8 9 9 9 10 11 11 11 12 13 13 14 15 16 16 17 17 18 20 21 22 18 19 20 21 11 16 14 16 10 10 12 19 24 15 12 13 23 15 14 17 20 18 25 26 21 27 19 22 22 28 1.7733 1.7731 1.806 1.8171 1.5003 1.4352 1.3964 1.4854 1.289 1.2981 1.3908 1.3918 1.0227 1.4498 1.5113 1.5278 1.1 1.4149 1.4243 1.4162 1.4199 1.4432 1.1101 1.0967 1.404 1.0948 1.3943 1.4044 1.4109 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 14 12 12 19 7 7 8 5 5 5 12 12 13 9 9 11 11 11 14 6 6 13 10 10 12 5 5 5 6 6 25 13 13 21 1 1 15 2 2 9 3 3 14 4 4 17 20 20 21 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 16 19 24 24 8 15 15 12 13 23 13 23 23 11 15 15 14 17 17 13 20 20 12 18 18 6 25 26 25 26 26 21 27 27 15 19 19 9 18 18 14 22 22 17 22 22 21 28 28 111.5734 113.8963 110.4546 123.9833 125.3858 124.0768 118.2783 117.6435 111.0036 109.5397 102.2684 113.1275 108.6611 111.7194 122.0958 106.1083 131.6379 119.7679 120.2916 119.8694 123.076 117.8982 119.0068 124.4738 126.9087 108.6146 112.1036 112.0904 107.3839 107.5337 105.418 112.1646 119.5205 120.0355 120.4349 129.331 124.3631 106.2787 121.5806 129.8789 108.5371 119.2132 119.3496 121.4365 119.4614 118.8282 121.7083 118.4502 120.3636 121.1862 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 16 16 16 11 11 11 16 16 14 14 14 19 19 24 24 12 12 24 24 7 7 8 8 5 5 13 13 23 23 5 5 12 12 23 23 9 9 11 11 11 11 17 17 11 11 14 14 6 6 13 13 10 10 12 12 13 13 27 27 1 1 15 15 3 3 14 14 4 4 17 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 11 16 16 16 14 14 16 16 16 12 12 12 12 19 19 19 19 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 12 13 23 6 25 26 13 20 5 25 26 11 15 11 15 2 18 2 18 12 18 12 18 9 15 9 15 9 15 14 17 14 17 14 17 10 18 10 18 6 20 6 20 21 27 21 27 3 22 3 22 1 19 1 19 4 22 4 22 2 9 2 9 21 28 21 28 20 28 20 76.5394 -49.1015 -167.7235 65.0174 -56.0308 -179.6527 10.5237 -171.0825 -43.8804 79.761 -160.4008 176.5244 0.5995 -8.079 175.996 178.5232 -0.8608 3.2055 -176.1785 -165.923 14.7648 14.4781 -164.8341 -102.0155 72.743 21.5956 -163.6458 146.2743 -38.9671 16.4494 -160.4804 -107.963 75.1071 129.036 -47.8938 -179.5438 -0.1241 5.0765 -175.5038 2.2833 -176.0935 179.2262 0.8493 176.8244 -2.0848 -0.1023 -179.0115 0.8838 -179.424 179.3449 -0.9629 0.8768 179.0184 -178.5249 -0.3833 179.9687 -0.5724 -1.1265 178.3323 -0.3123 179.0039 -178.5709 0.7453 -179.9981 0.0111 0.3102 -179.6807 179.9322 -0.0771 0.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.95139999999986 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572054 0.000000 9.978422 8.019202 0.000000 8.599011 7.190447 5.377443 0.000000 5.906585 5.782556 5.222607 6.419181 0.000000 7.679370 6.438473 2.930449 5.876877 2.404780 0.000000 2.939377 5.726932 9.658736 8.411322 4.821706 7.094352 0.000000 4.549671 6.223463 8.003243 7.209261 3.176261 5.467067 2.195136 0.000000 3.879805 2.640365 6.141652 5.657132 3.276209 4.166782 4.513578 4.134192 0.000000 3.291992 5.278501 8.410761 7.391819 3.629864 5.870540 1.260020 1.259933 3.579418 0.000000 5.353272 5.146808 5.246560 5.230921 1.433494 2.896758 4.430614 2.861400 2.511124 3.174605 0.000000 3.899098 3.831208 6.267719 5.731194 2.390767 3.953507 3.585445 2.806318 1.369094 2.463912 1.519025 0.000000 6.401084 5.458465 4.029563 4.009619 2.439165 2.428846 5.794606 4.244898 2.964760 4.556883 1.508703 2.572329 0.000000 7.447645 6.097334 2.731093 4.508451 2.756883 1.370003 6.936703 5.318181 3.771645 5.686762 2.520074 3.613317 1.399523 0.000000 2.776583 3.932790 7.634295 6.703187 3.289826 5.216007 2.305998 2.305997 2.220790 1.409269 2.637390 1.375509 3.860744 4.959178 0.000000 6.625927 5.788251 4.328423 6.610247 1.424514 1.429034 6.015734 4.562256 3.515346 4.856783 2.383333 3.156640 2.703789 2.329929 4.242656 0.000000 6.665648 5.654621 4.517314 2.703355 3.740758 3.688410 6.189281 4.799183 3.456444 5.036359 2.531863 3.224856 1.401884 2.414544 4.345925 4.097115 0.000000 1.701476 2.825956 8.281592 7.186813 4.389664 6.024038 2.905525 3.650404 2.220715 2.542913 3.748818 2.248842 4.731228 5.750202 1.416743 5.055070 5.083190 0.000000 2.759323 1.694501 7.452685 6.591828 4.365169 5.474300 4.219295 4.530937 1.370374 3.627121 3.676701 2.236800 4.292654 5.140981 2.251632 4.678781 4.623556 1.377380 0.000000 8.561198 6.840582 1.727491 3.998422 4.145767 2.356703 8.195304 6.584788 4.776627 6.952032 3.807288 4.818296 2.427750 1.395946 6.176588 3.599956 2.790381 6.864191 6.113048 0.000000 7.883220 6.437074 3.990766 1.721146 4.855502 4.155927 7.571145 6.174140 4.522866 6.429160 3.813670 4.529121 2.426999 2.787331 5.691397 4.929028 1.395294 6.308707 5.675204 2.414564 0.000000 8.750679 6.989761 2.688246 2.702022 5.017100 3.640367 8.469785 6.947701 5.088745 7.266819 4.310884 5.188439 2.802602 2.415067 6.482222 4.731424 2.416259 7.101999 6.341044 1.394088 1.393735 0.000000 5.598381 5.912357 5.848317 5.264911 2.026013 3.651325 4.157978 2.289076 3.344634 2.931724 1.094118 2.148454 2.074514 3.190998 2.849287 3.237687 2.712914 4.143795 4.349087 4.361522 4.026702 4.694457 0.000000 4.805423 2.833393 5.369118 5.259738 3.477576 3.726753 5.501010 4.925959 1.010661 4.511551 2.779615 2.125219 2.739434 3.264685 3.197015 3.354423 3.225563 3.192757 2.115495 4.093389 4.051582 4.427062 3.733920 0.000000 6.090737 4.890593 4.649637 6.741761 2.083229 2.075689 5.971225 4.871317 2.914157 4.882980 2.699932 2.948489 3.014332 2.746213 4.015414 1.097156 4.296845 4.538957 3.970513 3.916163 5.118990 4.964743 3.722941 2.673638 0.000000 7.227014 6.567781 4.800227 7.632527 2.036155 2.039101 6.481602 5.036432 4.443852 5.401001 3.304194 4.036247 3.739219 3.233470 4.948069 1.094504 5.139842 5.765504 5.488044 4.389087 5.933961 5.624924 4.017022 4.334231 1.759839 0.000000 6.121416 5.524850 5.605149 2.853341 4.118816 4.578731 5.593756 4.394334 3.461535 4.543011 2.734777 3.106413 2.157371 3.400621 3.953087 4.744354 1.088009 4.671403 4.408516 3.878353 2.156702 3.402269 2.648542 3.493560 4.892401 5.782110 0.000000 9.728364 7.779425 2.823777 2.848632 6.072137 4.511222 9.527788 8.014771 6.064961 8.335107 5.398852 6.248258 3.890640 3.402238 7.535392 5.699618 3.401398 8.097793 7.274371 2.156037 2.153486 1.088043 5.757333 5.342777 5.911340 6.537887 4.299489 0.000000 0.3033744 0.1152633 0.1093718 -18.81233 -18.79813 -18.79755 -14.22603 -14.11015 -10.02902 -10.02495 -10.00703 -10.00682 -9.99641 -9.99591 -9.99163 -9.98859 -9.98742 -9.96202 -9.94810 -9.94803 -9.24268 -9.21572 -9.21206 -9.21195 -7.06864 -7.05387 -7.05382 -7.04194 -7.03788 -7.03746 -7.02736 -7.02624 -7.02397 -7.02370 -7.02317 -7.02295 -1.14775 -1.05797 -0.99733 -0.98661 -0.97552 -0.86921 -0.86159 -0.85172 -0.84014 -0.80547 -0.79442 -0.75095 -0.72308 -0.71381 -0.70135 -0.66267 -0.64908 -0.59507 -0.58219 -0.56347 -0.55447 -0.53857 -0.52156 -0.50992 -0.49978 -0.49006 -0.48861 -0.46934 -0.46032 -0.45592 -0.44885 -0.44767 -0.44212 -0.43335 -0.42762 -0.41313 -0.40159 -0.39985 -0.38066 -0.36559 -0.35072 -0.34593 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22401 0.97496 1.00846 1.10304 0.89832 1.78217 1.80259 1.80356 0.22837 0.22680 0.22671 0.66934 0.92767 0.94009 0.50324 0.90218 0.92410 0.74383 1.22402 0.97482 1.00873 1.10173 0.89509 1.80360 1.79202 1.79288 0.22640 0.22763 0.22759 0.94366 0.79350 0.80415 0.92087 0.70371 0.72100 0.74383 1.22403 0.97466 1.00948 1.09358 0.91983 1.79096 1.80109 1.79636 0.22782 0.22706 0.22762 0.77888 0.90674 0.84450 0.68241 0.89352 0.81397 0.74382 1.22404 0.97447 1.00970 1.09006 0.92328 1.80299 1.78993 1.79591 0.22684 0.22798 0.22766 0.93174 0.76473 0.83890 0.93244 0.67523 0.80394 1.13236 0.85932 0.94822 0.90404 1.24345 1.10692 1.08459 0.40326 0.29917 0.21077 1.13229 0.85933 0.94865 0.88463 1.09028 1.14757 1.22066 0.22200 0.30210 0.37916 1.13271 0.85884 0.98816 0.92674 0.89819 1.22175 1.19008 0.17664 0.40075 0.39080 1.13267 0.85889 0.98453 0.92646 1.20001 1.02090 1.10187 0.33081 0.29562 0.34683 1.15911 0.83105 0.83281 0.71841 1.01413 1.06006 1.06827 0.15644 0.24181 0.27605 1.15951 0.83053 0.89535 0.58825 0.97589 0.99505 1.00170 0.05912 0.21553 0.23897 1.17427 0.81385 0.73309 0.65380 0.88762 0.77453 0.95347 0.01664 0.07828 0.20035 1.17427 0.81392 0.75884 0.28666 0.93770 0.83804 0.82531 -0.11440 0.02673 0.06446 1.17423 0.81389 0.74357 0.36657 0.89384 0.89014 0.86218 -0.14069 0.02701 0.04706 1.17428 0.81380 0.76535 0.27054 0.94934 0.80150 0.84433 -0.11065 0.07801 0.14111 1.17409 0.81394 0.75051 0.31762 0.91813 0.88540 0.87276 -0.12051 0.02641 0.07035 1.17441 0.81408 0.76473 0.58828 0.71266 1.02679 0.82813 0.06803 0.22804 0.07346 1.17430 0.81397 0.74532 0.54300 0.91738 0.87102 0.85815 0.11940 0.11966 0.19134 1.17416 0.81402 0.72678 0.66874 0.83839 0.90759 0.91240 -0.04502 0.14168 0.14027 1.17414 0.81413 0.74195 0.50264 0.86144 0.87849 0.90115 0.17702 0.07366 0.09074 1.17429 0.81387 0.73852 0.69684 0.85889 0.90455 0.85708 0.00977 0.15043 0.13637 1.17432 0.81399 0.74661 0.62635 0.94736 0.82172 0.84568 0.04788 0.04921 0.11776 1.17432 0.81398 0.74959 0.52374 0.93805 0.86675 0.83562 0.13833 0.09388 0.07375 0.50732 0.18133 0.48697 0.15436 0.52193 0.27306 0.51634 0.22234 0.51343 0.21406 0.51004 0.20654 3.0962 -3.0444 3.6103 5.6471 -173.3609 -158.2623 -151.7253 3.4332 -8.5824 5.0842 -12.2447 2.8539 9.3908 3.4332 -8.5824 5.0842 49.8878 118.5508 -27.4878 -4.7118 1.4649 8.2251 -2.7843 35.7136 10.1782 -22.4953 -8689.3233 -2345.2221 -1769.5123 -113.5091 7.8623 -88.2347 16.5836 157.9370 -2.4140 -1858.7818 -1813.4673 -667.8964 27.2167 35.6081 3.6943 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 0 377.95139999999986 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.533514 0.000000 9.930369 7.905011 0.000000 9.043731 7.407074 5.552231 0.000000 6.077196 6.053806 5.261400 6.530718 0.000000 7.558848 6.354370 2.974543 6.029245 2.422853 0.000000 3.088239 5.802159 9.673456 8.982452 4.738803 6.931235 0.000000 4.712043 6.348308 8.225151 7.409573 3.304223 5.620068 2.285085 0.000000 3.974817 2.768686 6.027718 5.737049 3.436548 4.037117 4.572868 4.199717 0.000000 3.444385 5.387796 8.496237 7.777652 3.641990 5.826845 1.288984 1.298109 3.644079 0.000000 5.509019 5.300640 5.337990 5.337741 1.500267 2.949443 4.496715 2.944892 2.540058 3.241936 0.000000 4.058229 3.973749 6.232409 5.863890 2.481968 3.857743 3.661250 2.867871 1.390781 2.534941 1.511294 0.000000 6.538365 5.528757 4.112771 4.110258 2.473496 2.479777 5.941656 4.375158 2.899714 4.682605 1.527793 2.536132 0.000000 7.453827 6.064579 2.789410 4.634428 2.768430 1.396380 6.952263 5.469610 3.648161 5.741778 2.554109 3.538457 1.424287 0.000000 2.910577 4.019616 7.615508 6.992313 3.337038 5.096302 2.352451 2.352304 2.242341 1.449788 2.669709 1.414878 3.905726 4.923513 0.000000 6.485170 5.848469 4.447478 6.818054 1.435161 1.485353 5.676195 4.601780 3.507651 4.680391 2.427728 3.081929 2.790038 2.415890 4.065310 0.000000 6.947838 5.793976 4.624162 2.789736 3.779193 3.756654 6.534730 4.927402 3.445813 5.276488 2.553886 3.254935 1.416168 2.458289 4.503474 4.203388 0.000000 1.773282 2.873637 8.198454 7.505509 4.486933 5.859733 2.941960 3.706058 2.261653 2.588018 3.810389 2.321280 4.775690 5.686441 1.443212 4.884543 5.256837 0.000000 2.807062 1.773051 7.304704 6.780984 4.505383 5.295281 4.265591 4.588866 1.391825 3.681446 3.722398 2.285691 4.273001 5.022795 2.270454 4.584867 4.699198 1.394274 0.000000 8.593424 6.787703 1.805959 4.090161 4.168255 2.412792 8.284176 6.755905 4.656119 7.056030 3.851200 4.766586 2.450750 1.419933 6.178741 3.724908 2.818211 6.830518 6.003021 0.000000 8.145210 6.530150 4.085878 1.817113 4.877805 4.212409 7.926396 6.319785 4.482442 6.673501 3.838954 4.546340 2.436411 2.817324 5.837249 5.041712 1.403987 6.463186 5.718859 2.418909 0.000000 8.915027 7.010735 2.778546 2.786570 5.057681 3.713340 8.725791 7.134135 5.021914 7.470685 4.369993 5.192955 2.843551 2.463509 6.580270 4.875119 2.458479 7.181802 6.319978 1.404450 1.410904 0.000000 5.774705 6.047328 6.068840 5.432274 2.040113 3.804535 4.287216 2.324279 3.359802 3.012508 1.099969 2.134892 2.188122 3.338306 2.889504 3.294729 2.807473 4.210040 4.388349 4.522130 4.142547 4.862424 0.000000 4.903106 2.990820 5.236550 5.148714 3.693872 3.659804 5.570824 4.991807 1.022684 4.583514 2.802850 2.137798 2.601767 3.114968 3.226859 3.506794 3.061082 3.245606 2.152111 3.907346 3.846204 4.234953 3.725634 0.000000 5.758105 4.876075 4.803179 6.962968 2.119008 2.105234 5.446494 4.767173 2.830954 4.544007 2.679793 2.763737 3.067379 2.821378 3.672956 1.110069 4.388078 4.198203 3.754563 4.061018 5.240895 5.132728 3.689695 2.858535 0.000000 7.111696 6.683907 4.862611 7.802165 2.050132 2.067675 6.100558 5.116681 4.497492 5.232078 3.364395 4.017932 3.806871 3.283072 4.809685 1.096733 5.221300 5.635225 5.452287 4.470181 6.008587 5.721496 4.077556 4.545739 1.831307 0.000000 6.548972 5.769157 5.718743 2.922926 4.171608 4.653727 6.087441 4.506092 3.536200 4.868774 2.760194 3.205640 2.180901 3.451425 4.213274 4.847491 1.094835 4.973431 4.600107 3.912840 2.174199 3.447865 2.699368 3.392832 4.973689 5.868704 0.000000 9.895658 7.786312 2.911296 2.927669 6.111689 4.584269 9.805434 8.209944 5.999819 8.552410 5.462676 6.258565 3.936423 3.452249 7.641524 5.848198 3.450213 8.182843 7.252612 2.172230 2.186763 1.092876 5.932115 5.151966 6.095300 6.635699 4.352078 0.000000 0.2887475 0.1120822 0.1066794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 64022 LenC2= 10455 LenP2D= 32347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.79D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 249 249 249 249 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2709.56308766398 -2709.56010273612 0.002984927862 -2709.91243551585 -0.352332779725 -2709.80787045916 0.104565056687 -2709.91139734151 -0.103526882345 -2709.94556495976 -0.034167618254 -2709.94763306510 -0.002068105337 -2709.94821026248 -0.000577197381 -2709.94821847215 -0.000008209668 -2709.94822064565 -0.000002173508 -2709.94837805772 -0.000157412070 -2709.94838212756 -0.000004069832 -2709.94838106781 0.000001059748 -2709.94838215043 -0.000001082624 -2709.94838223564 -0.000000085209 -2709.94838223698 -0.000000001336 -2709.94838223733 -0.000000000352 -2709.94838223734 -0.000000000015 -2709.94838223730 0.000000000045 -2709.94838224 19 2.702860786424e+03 -1.114183295278e+04 3.360636308164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230862 IEndB= 230862 NGot= 402653184 MDV= 402508923 LenX= 402508923 LenY= 402438786 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. 1.21815306e+00 -1.19777165e+00 1.42039700e+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 17 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.038742253 -0.014276310 0.004742414 -0.008923976 -0.032332015 0.029363280 0.024685905 0.014730642 0.022061263 0.008066733 -0.034599686 -0.025496593 0.004656441 0.031040463 -0.000701376 0.008443596 0.014223979 0.008092452 -0.042744227 -0.007892246 -0.002266473 0.036423115 0.027644316 -0.019176903 0.006344664 0.005521606 -0.001814307 -0.007430857 -0.002134358 0.000081976 -0.009136302 -0.016093836 -0.015106597 0.048237501 0.009141928 -0.011592953 -0.003679991 -0.011020908 0.005712927 0.005304232 -0.001387600 0.000356319 -0.000087049 -0.003409971 0.003797886 -0.018031462 0.017846693 0.019633406 -0.007629756 -0.002402603 -0.004412203 0.001159546 -0.000294190 0.001286344 -0.000962109 0.011551199 -0.010455747 -0.006552348 -0.017047399 -0.018985561 -0.011268837 0.023973332 0.015732602 0.011471597 -0.003956456 0.000694233 -0.009644532 0.004870710 -0.002246422 0.009325980 -0.002510816 0.001028594 -0.001427578 -0.012460738 0.004998938 0.001784728 0.004263915 -0.002789201 -0.003638091 -0.001969697 -0.003253400 0.003995329 -0.001019953 0.000715101 0.048237501 0.015319613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2709.98057487604 -2709.98061269568 -0.000037819646 -2709.98060888625 0.000003809430 -2709.98062802097 -0.000019134720 -2709.98062936310 -0.000001342131 -2709.98062822102 0.000001142085 -2709.98062942135 -0.000001200331 -2709.98063061525 -0.000001193903 -2709.98063064004 -0.000000024789 -2709.98063064054 -0.000000000498 -2709.98063064068 -0.000000000136 -2709.98063064082 -0.000000000139 -2709.98063064 12 2.701096379540e+03 -1.105534581901e+04 3.318511350013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230862 IEndB= 230862 NGot= 402653184 MDV= 402508923 LenX= 402508923 LenY= 402438786 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.762879 -100.741149 -100.729378 -100.728496 -18.833414 -18.820434 -18.811735 -18.809189 -14.228403 -14.118970 -10.037798 -10.033572 -10.017322 -10.016332 -10.010069 -10.007341 -10.002141 -10.001683 -9.999180 -9.971446 -9.959132 -9.958032 -9.241547 -9.219789 -9.208157 -9.207445 -7.068165 -7.052871 -7.052845 -7.046631 -7.034426 -7.033448 -7.031431 -7.030567 -7.020146 -7.019332 -7.019315 -7.019018 -1.121893 -1.035706 -0.983574 -0.971753 -0.964795 -0.854894 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0.21984 1.17433 0.81399 0.75820 0.31023 0.92143 0.83009 0.82309 -0.12563 0.01944 0.09821 1.17428 0.81394 0.74152 0.40138 0.88071 0.87627 0.86246 -0.11187 0.07066 0.00992 1.17436 0.81386 0.76355 0.31328 0.92368 0.79325 0.83754 -0.12525 0.08443 0.13573 1.17423 0.81398 0.74874 0.40244 0.89195 0.85929 0.86392 -0.13444 0.03876 0.04608 1.17452 0.81403 0.76803 0.61388 0.71520 1.00735 0.80140 0.07583 0.21857 0.06708 1.17433 0.81400 0.74702 0.54847 0.90578 0.85879 0.86564 0.10304 0.13489 0.19762 1.17428 0.81406 0.72202 0.71730 0.80820 0.89502 0.89089 -0.05559 0.12534 0.13402 1.17428 0.81418 0.73840 0.53934 0.84519 0.85283 0.87407 0.16560 0.06586 0.10454 1.17441 0.81390 0.73616 0.72832 0.83990 0.88788 0.83025 0.01471 0.14808 0.11825 1.17445 0.81401 0.74327 0.66725 0.92529 0.79549 0.82694 0.01043 0.07450 0.09678 1.17436 0.81402 0.75128 0.54298 0.93373 0.85466 0.83519 0.14246 0.11315 0.06405 0.50279 0.17635 0.47953 0.15193 0.51473 0.26220 0.51344 0.22738 0.50878 0.21472 0.50571 0.20689 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 Cl Cl Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H 0.072003 0.064579 0.006461 -0.031386 -0.199107 -0.210126 -0.179744 -0.208748 -0.380220 0.037725 -0.293469 0.376625 0.280735 0.285565 0.295040 -0.255892 -0.349577 -0.225533 -0.174295 -0.291877 -0.128416 -0.225879 0.320856 0.368536 0.223073 0.259180 0.276499 0.287393 0.00000 1.00222241e+00 -1.17190179e+00 1.12798132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5474 -2.9787 2.8670 4.8561 -174.9643 -158.1568 -154.2519 4.5994 -6.7581 4.6561 -12.5066 4.3009 8.2058 4.5994 -6.7581 4.6561 42.9957 125.1477 -57.0741 -6.2081 -7.1096 -7.1580 -13.4579 37.1515 6.5591 -24.7930 -8890.9129 -2415.6605 -1911.7512 55.4963 129.4135 35.3530 32.1667 232.2914 11.5913 -1929.6585 -1856.3080 -704.7869 16.6258 59.2358 41.5178 0 -2709.9806306 7.755E-9 7.916E-5 -9.298383,3.1975786,6.1008044,3.4195175,-5.0245049,3.4617113 C01 [X(C12H6Cl4N2O4)] 1.0022224 -1.1719018 1.1279813 @ 0.000039641 -0.000000375 -0.000004102 0.000013934 -0.000014233 -0.000016146 0.000031332 0.000003873 0.000019928 0.000027863 -0.000087654 -0.000068938 -0.000071475 -0.000061246 -0.000250526 -0.000080337 0.000102052 -0.000039055 0.000162117 -0.000025962 -0.000030263 -0.000044754 -0.000059200 0.000041177 -0.000114091 -0.000112880 -0.000000930 -0.000066395 0.000010635 0.000042731 -0.000036033 0.000137144 0.000136688 -0.000011300 -0.000063615 0.000027683 -0.000009954 0.000107566 0.000018398 0.000012303 -0.000056249 -0.000007901 -0.000054584 0.000065319 0.000012654 0.000203356 -0.000173089 0.000226135 0.000057082 -0.000098688 -0.000044982 0.000013600 0.000034268 -0.000079125 0.000069307 0.000085142 -0.000017799 -0.000165407 -0.000001091 -0.000050898 -0.000085120 0.000208518 0.000137954 0.000116806 -0.000054874 0.000012125 0.000053523 -0.000013536 -0.000019055 -0.000004676 0.000043132 0.000007211 -0.000020295 0.000021938 -0.000053765 -0.000028427 -0.000021958 0.000005260 0.000018474 0.000013462 0.000001901 -0.000026490 0.000011602 -0.000006360 377.95139999999986 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000129138 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H6Cl4N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.95139999999986 0 1 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2730.inp" -scrdir="/scratch/" chk=000129138-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 000129138 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 35 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000491 0.000119 0.016437 0.005962 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.571171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2325.7574658579 264 600 264 96 96 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 28 28 28 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 0 377.95139999999986 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.533515 0.000000 9.930369 7.905011 0.000000 9.043731 7.407074 5.552231 0.000000 6.077196 6.053806 5.261400 6.530717 0.000000 7.558848 6.354369 2.974543 6.029245 2.422854 0.000000 3.088239 5.802159 9.673456 8.982452 4.738803 6.931235 0.000000 4.712042 6.348308 8.225150 7.409572 3.304222 5.620068 2.285085 0.000000 3.974817 2.768686 6.027718 5.737049 3.436548 4.037117 4.572868 4.199716 0.000000 3.444385 5.387797 8.496237 7.777652 3.641990 5.826845 1.288984 1.298108 3.644079 0.000000 5.509019 5.300640 5.337990 5.337740 1.500267 2.949444 4.496715 2.944892 2.540058 3.241936 0.000000 4.058229 3.973749 6.232409 5.863890 2.481968 3.857744 3.661250 2.867870 1.390781 2.534941 1.511295 0.000000 6.538366 5.528757 4.112770 4.110258 2.473496 2.479777 5.941657 4.375158 2.899714 4.682605 1.527793 2.536132 0.000000 7.453827 6.064579 2.789409 4.634428 2.768430 1.396380 6.952263 5.469610 3.648162 5.741778 2.554109 3.538458 1.424286 0.000000 2.910577 4.019616 7.615508 6.992313 3.337038 5.096303 2.352451 2.352304 2.242340 1.449788 2.669710 1.414878 3.905727 4.923513 0.000000 6.485170 5.848469 4.447478 6.818055 1.435161 1.485354 5.676195 4.601780 3.507652 4.680392 2.427729 3.081930 2.790038 2.415892 4.065311 0.000000 6.947838 5.793975 4.624162 2.789737 3.779192 3.756654 6.534730 4.927401 3.445813 5.276487 2.553885 3.254934 1.416168 2.458289 4.503473 4.203388 0.000000 1.773282 2.873637 8.198453 7.505508 4.486933 5.859733 2.941960 3.706057 2.261652 2.588018 3.810390 2.321280 4.775690 5.686442 1.443212 4.884543 5.256836 0.000000 2.807062 1.773051 7.304704 6.780984 4.505383 5.295281 4.265591 4.588865 1.391825 3.681446 3.722398 2.285692 4.273001 5.022796 2.270454 4.584867 4.699198 1.394274 0.000000 8.593425 6.787703 1.805959 4.090161 4.168255 2.412792 8.284176 6.755904 4.656119 7.056030 3.851200 4.766586 2.450749 1.419933 6.178741 3.724908 2.818211 6.830518 6.003022 0.000000 8.145210 6.530150 4.085878 1.817113 4.877805 4.212409 7.926396 6.319784 4.482442 6.673501 3.838953 4.546339 2.436411 2.817323 5.837249 5.041712 1.403987 6.463186 5.718860 2.418910 0.000000 8.915028 7.010735 2.778545 2.786570 5.057681 3.713340 8.725792 7.134135 5.021914 7.470685 4.369993 5.192955 2.843551 2.463508 6.580270 4.875120 2.458480 7.181802 6.319979 1.404449 1.410905 0.000000 5.774705 6.047328 6.068839 5.432273 2.040113 3.804536 4.287216 2.324279 3.359802 3.012508 1.099969 2.134892 2.188123 3.338305 2.889504 3.294729 2.807473 4.210040 4.388349 4.522130 4.142547 4.862423 0.000000 4.903106 2.990820 5.236549 5.148713 3.693872 3.659804 5.570824 4.991807 1.022685 4.583514 2.802850 2.137798 2.601767 3.114968 3.226860 3.506794 3.061082 3.245607 2.152111 3.907346 3.846204 4.234953 3.725634 0.000000 5.758105 4.876074 4.803179 6.962968 2.119008 2.105234 5.446494 4.767173 2.830954 4.544007 2.679794 2.763737 3.067379 2.821379 3.672956 1.110069 4.388078 4.198203 3.754563 4.061018 5.240895 5.132728 3.689695 2.858535 0.000000 7.111697 6.683907 4.862611 7.802165 2.050133 2.067676 6.100558 5.116681 4.497493 5.232079 3.364396 4.017933 3.806871 3.283073 4.809686 1.096733 5.221300 5.635226 5.452288 4.470182 6.008587 5.721496 4.077556 4.545740 1.831308 0.000000 6.548972 5.769158 5.718743 2.922926 4.171608 4.653727 6.087442 4.506092 3.536201 4.868774 2.760195 3.205640 2.180901 3.451426 4.213275 4.847492 1.094835 4.973432 4.600108 3.912840 2.174198 3.447865 2.699368 3.392832 4.973690 5.868705 0.000000 9.895659 7.786312 2.911296 2.927669 6.111689 4.584270 9.805435 8.209944 5.999820 8.552410 5.462676 6.258566 3.936423 3.452249 7.641524 5.848199 3.450214 8.182843 7.252613 2.172231 2.186764 1.092876 5.932115 5.151966 6.095300 6.635699 4.352078 0.000000 C12H6Cl4N2O4 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 0 377.95139999999986 AuxInfo=1/0/N:17,22,16,21,13,20,18,12,15,14,11,19,4,3,1,2,9,10,7,8,6,5/E:(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,19.1,20.1/rA:28ClClClClOOO1O1NNCC3C3C3C3CC3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s7s8;s5;s9s11;s11;s6s13;s10s12;s5s6;s13;s1s15;s2s9s18;s3s14;s4s17;s20s21;s11;s9;s16;s16;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2887476 0.1120822 0.1066794 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= 64022 LenC2= 10455 LenP2D= 32347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.79D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 249 249 249 249 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2709.60785776747 -2709.73035380850 -0.122496041029 -2709.86639328678 -0.136039478283 -2705.94899995799 3.917393328791 -2709.26935525153 -3.320355293535 -2709.92847805567 -0.659122804141 -2709.97190844156 -0.043430385893 -2709.97697827692 -0.005069835358 -2709.98021695587 -0.003238678957 -2709.98051845900 -0.000301503123 -2709.98054530346 -0.000026844458 -2709.98067470079 -0.000129397332 -2709.98067380608 0.000000894704 -2709.98067406979 -0.000000263703 -2709.98067450933 -0.000000439542 -2709.98067541567 -0.000000906342 -2709.98067542926 -0.000000013586 -2709.98067542960 -0.000000000347 -2709.98067542964 -0.000000000033 -2709.98067542961 0.000000000025 -2709.98067543 20 2.701096165582e+03 -1.105534543315e+04 3.318511126284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353656. IVT= 231286 IEndB= 231286 NGot= 939524096 MDV= 327475121 LenX= 327475121 LenY= 327404984 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= 34980 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621131139. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.85D-14 1.15D-09 XBig12= 5.91D+02 9.63D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.85D-14 1.15D-09 XBig12= 9.31D+02 1.02D+01. 84 vectors produced by pass 2 Test12= 1.85D-14 1.15D-09 XBig12= 2.92D+00 1.70D-01. 84 vectors produced by pass 3 Test12= 1.85D-14 1.15D-09 XBig12= 6.29D-03 6.57D-03. 84 vectors produced by pass 4 Test12= 1.85D-14 1.15D-09 XBig12= 3.19D-06 1.14D-04. 29 vectors produced by pass 5 Test12= 1.85D-14 1.15D-09 XBig12= 5.80D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 1.85D-14 1.15D-09 XBig12= 1.60D-13 4.36D-08. 1 vectors produced by pass 7 Test12= 1.85D-14 1.15D-09 XBig12= 4.68D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.739 8.632 180.125 -13.757 4.286 165.912 490.058 14.803 349.095 -28.809 2.898 338.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2745.400S Thu Jul 6 00:44:07 2017 -100.76288 -100.74115 -100.72938 -100.72850 -18.83342 -18.82046 -18.81173 -18.80918 -14.22840 -14.11897 -10.03780 -10.03358 -10.01732 -10.01633 -10.01007 -10.00734 -10.00214 -10.00169 -9.99918 -9.97143 -9.95913 -9.95803 -9.24155 -9.21979 -9.20816 -9.20744 -7.06817 -7.05287 -7.05285 -7.04663 -7.03443 -7.03345 -7.03143 -7.03057 -7.02015 -7.01933 -7.01931 -7.01902 -1.12189 -1.03572 -0.98358 -0.97176 -0.96479 -0.85490 -0.84499 -0.83290 -0.81590 -0.79531 -0.78467 -0.75063 -0.71883 -0.71027 -0.69946 -0.66051 -0.64666 -0.59312 -0.58274 -0.56473 -0.55393 -0.52877 -0.51742 -0.50625 -0.49163 -0.48595 -0.47992 -0.46904 -0.45609 -0.45467 -0.44620 -0.44068 -0.44032 -0.42935 -0.42526 -0.40772 -0.40401 -0.39265 -0.37995 -0.35957 -0.34588 -0.34229 -0.33837 -0.33129 -0.32610 -0.30960 -0.30261 -0.29558 -0.29226 -0.28917 -0.28008 -0.27531 -0.27036 -0.26516 -0.25984 -0.24700 -0.23907 -0.23000 -0.14761 -0.09162 -0.07486 -0.07223 -0.06648 -0.05812 -0.02942 -0.02333 -0.01591 0.01672 0.02469 0.04341 0.05272 0.06501 0.07647 0.08051 0.09738 0.10683 0.11432 0.11993 0.12540 0.12775 0.14353 0.15542 0.16190 0.17661 0.18138 0.18777 0.21638 0.21749 0.21907 0.22722 0.23337 0.23781 0.24135 0.25960 0.26081 0.26835 0.27580 0.28987 0.29499 0.30337 0.31196 0.31685 0.32342 0.33187 0.33743 0.34488 0.35543 0.35774 0.35918 0.36286 0.37239 0.37584 0.39009 0.40506 0.41637 0.42528 0.43939 0.44438 0.45275 0.46567 0.47612 0.48673 0.49900 0.50860 0.51347 0.52626 0.52672 0.54108 0.56089 0.56734 0.57993 0.58524 0.60970 0.61258 0.62283 0.62774 0.63838 0.64988 0.65591 0.66351 0.66591 0.67672 0.68473 0.69148 0.69433 0.71794 0.72934 0.73429 0.74599 0.74852 0.78650 0.79274 0.80004 0.81579 0.83086 0.84535 0.84801 0.86684 0.87235 0.89352 0.91053 0.92765 0.93770 0.94315 0.97408 0.98789 1.00392 1.03623 1.04227 1.04567 1.07816 1.08798 1.09388 1.12793 1.15082 1.17008 1.17318 1.19245 1.21833 1.25993 1.34211 1.37066 1.40875 1.47123 1.55253 1.67740 1.73251 1.77015 5.82186 5.82521 5.84830 5.85054 5.85322 5.85744 5.87607 5.87754 5.88439 5.88940 5.89572 5.89742 8.76414 8.81288 8.83758 8.88040 22.22309 22.34973 22.44774 22.45784 22.48575 22.53876 22.57964 22.62114 22.63639 22.65634 22.69986 22.74209 31.33039 31.44109 41.44231 41.48742 41.52681 41.54141 217.66118 217.72586 217.74904 217.79991 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 Cl Cl Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H 0.071981 0.064633 0.006483 -0.031389 -0.199078 -0.210074 -0.179753 -0.208736 -0.380203 0.037757 -0.293229 0.376576 0.280908 0.285297 0.294953 -0.256005 -0.349552 -0.225463 -0.174390 -0.291991 -0.128439 -0.225858 0.320808 0.368546 0.223108 0.259197 0.276514 0.287399 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 Cl Cl Cl Cl O O O O N N C C C C C C C C C C C C 0.071981 0.064633 0.006483 -0.031389 -0.199078 -0.210074 -0.179753 -0.208736 -0.011657 0.037757 0.027579 0.376576 0.280908 0.285297 0.294953 0.226300 -0.073038 -0.225463 -0.174390 -0.291991 -0.128439 0.061541 0.00000 9.23184910e-01 1.11800412e+00 -1.24416438e+00 2.59739427e+02 8.63219461e+00 1.80125486e+02 -1.37571820e+01 4.28568301e+00 1.65912095e+02 -6.0443 -4.4468 -0.0035 -0.0024 -0.0018 6.7400 19.5479 22.9663 33.1961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5367 22.8721 33.1816 49.5800 70.9929 91.2613 112.3586 129.6499 142.0480 159.3363 173.0091 174.0774 185.6185 216.6836 227.3988 257.9343 301.0102 323.3001 333.7381 347.5261 354.6893 376.6750 388.4890 422.7588 483.7605 505.3724 516.9140 529.3874 550.0357 568.4844 615.2954 634.4389 641.3093 657.3737 684.1618 711.9002 718.7526 733.8041 753.2491 796.9124 831.1632 868.7920 870.2019 886.0045 894.4750 920.4799 989.5278 993.7166 1073.6073 1085.3259 1106.5963 1167.2444 1198.4132 1210.3597 1219.8257 1229.0557 1230.8177 1254.9056 1304.2396 1327.2335 1357.7468 1368.3161 1375.3919 1393.7742 1401.2653 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