Gaussian 09 GINC-KIMIK2032 CBGUSER 000206361 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.56549999999993 0 1 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22263.inp" -scrdir="/scratch/" chk=000206361.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206361 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 7 14 26 14 11 13 6 7 15 16 8 17 18 9 19 10 11 20 21 22 12 23 24 13 25 14 1.8204 1.3743 0.9967 1.2043 1.3523 1.3595 1.5357 1.5263 1.1107 1.1104 1.4998 1.1132 1.1099 1.515 1.115 1.401 1.4148 1.0998 1.0992 1.0978 1.3987 1.0914 1.0973 1.4025 1.0893 1.4981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 6 6 6 7 7 15 5 5 5 8 8 17 1 1 1 5 5 9 6 6 10 7 7 7 20 20 21 8 8 12 4 4 8 10 10 13 4 4 12 2 2 3 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 13 7 15 16 15 16 16 8 17 18 17 18 18 5 9 19 9 19 19 10 11 11 20 21 22 21 22 22 12 23 23 8 24 24 13 25 25 12 14 14 3 13 13 112.518 117.5485 112.095 109.7434 109.8822 110.2347 109.3675 105.295 110.5514 109.9799 110.3233 110.3389 110.6353 104.8751 107.8918 107.336 105.1737 113.0457 111.6448 111.2809 121.2607 120.5442 118.1933 111.5452 112.1684 111.6682 106.4353 107.2845 107.4339 119.7188 120.3057 119.9755 122.9257 115.8185 121.2558 117.9249 121.022 121.0529 123.6868 115.2796 121.0256 120.7306 109.4529 129.7786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 13 13 11 11 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 1 1 1 5 5 5 19 19 19 6 6 11 11 6 6 10 10 8 8 23 23 10 10 25 25 4 4 12 12 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 11 11 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 13 8 24 12 14 8 17 18 8 17 18 8 17 18 1 9 19 1 9 19 1 9 19 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 12 23 12 23 4 24 4 24 13 25 13 25 4 14 4 14 2 3 2 3 3.6212 -178.4089 -0.0285 179.9472 -0.3635 178.6146 -178.9201 58.9884 -56.222 58.24 -63.8515 -179.0619 -57.0896 -179.1811 65.6085 -67.0191 174.4513 48.0698 55.5425 -62.9872 170.6314 170.8564 52.3268 -74.0547 -88.9467 90.5598 32.9338 -147.5597 148.5374 -31.9561 57.7521 -61.545 177.7911 176.6041 57.3071 -63.3568 -56.8209 -176.1179 63.2182 179.4949 -0.5834 -0.0228 179.8989 -179.306 0.7197 0.2153 -179.759 -0.331 179.5109 179.747 -0.411 0.5455 -178.3761 -179.2964 1.782 101.2436 -81.0271 -79.7487 97.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5539 LenP2D= 18286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.45D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00257 0.00310 0.00417 0.00556 0.01490 0.01732 0.01861 0.02056 0.02064 0.02112 0.02126 0.02233 0.02571 0.03443 0.03571 0.04205 0.04781 0.05256 0.05396 0.05633 0.05734 0.05822 0.08624 0.09171 0.10386 0.12399 0.12821 0.14446 0.15682 0.15930 0.16003 0.16013 0.16046 0.16127 0.16608 0.17845 0.21245 0.22487 0.22643 0.23046 0.23382 0.24127 0.24940 0.24999 0.26208 0.28500 0.29488 0.31065 0.31621 0.32108 0.32486 0.32564 0.32602 0.32700 0.33207 0.33728 0.33966 0.33991 0.34237 0.34584 0.34964 0.35631 0.40756 0.43693 0.44165 0.46450 0.48529 0.49395 0.51469 0.53079 0.94228 RFO step: Lambda=-3.50680935D-09. 1 2 0.00018400 0.00000002 0.00000002 0.00000001 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 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 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 3.64257 2.67099 1.87934 2.35596 2.56730 2.58598 2.93424 2.89778 2.09111 2.09773 2.86447 2.09045 2.09244 2.88872 2.08501 2.68035 2.68845 2.08304 2.08576 2.09297 2.66347 2.07152 2.07439 2.68056 2.06367 2.83513 1.89122 2.04986 1.99096 1.92098 1.90662 1.90446 1.87454 1.86137 1.95542 1.88759 1.90455 1.92519 1.91862 1.87020 1.89303 1.87848 1.78743 1.99280 1.94672 1.95149 2.12526 2.11815 2.03959 1.94180 1.93531 1.91312 1.89243 1.88986 1.88998 2.09084 2.09493 2.09737 2.17250 2.01704 2.09363 2.07126 2.12570 2.08621 2.14227 2.02414 2.11677 2.12416 1.93558 2.22344 0.00178 -3.14102 -0.00361 3.13358 -0.00503 3.13961 3.12516 0.99968 -1.02917 0.97792 -1.14757 3.10677 -1.06026 3.09744 1.06860 -1.11348 3.07544 0.84214 1.04273 -1.05154 2.99835 3.05406 0.95979 -1.27351 -1.33530 1.78488 0.76850 -2.39451 2.82709 -0.33592 0.99164 -1.11606 3.08135 3.09405 0.98635 -1.09942 -0.95828 -3.06598 1.13143 3.11623 -0.03576 -0.00486 3.12633 -3.11268 0.03350 0.00851 -3.12850 -0.00288 3.13542 -3.13406 0.00424 0.00825 -3.13655 -3.13013 0.00826 3.13529 -0.00761 -0.00331 3.13699 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00005 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00003 -0.00001 -0.00007 -0.00004 -0.00002 -0.00007 -0.00003 -0.00001 -0.00006 -0.00028 -0.00033 -0.00030 -0.00035 -0.00027 -0.00032 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00009 0.00009 0.00004 0.00004 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00010 -0.00005 -0.00001 0.00003 -0.00013 0.00007 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 -0.00014 -0.00016 -0.00017 -0.00001 0.00003 -0.00006 0.00000 0.00003 -0.00006 -0.00001 0.00002 -0.00006 0.00017 0.00027 0.00017 0.00028 0.00017 0.00028 -0.00002 -0.00004 -0.00003 -0.00008 -0.00010 -0.00009 0.00001 -0.00001 -0.00001 0.00010 0.00005 0.00000 -0.00006 -0.00003 -0.00007 0.00007 0.00003 -0.00012 -0.00009 -0.00007 -0.00004 0.00019 -0.00002 0.00016 -0.00005 -0.00020 -0.00015 -0.00001 0.00005 0.00013 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00007 -0.00003 -0.00006 0.00005 0.00004 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00012 -0.00007 -0.00003 0.00003 -0.00009 0.00006 -0.00017 -0.00017 -0.00019 -0.00015 -0.00015 -0.00018 -0.00020 -0.00020 -0.00022 -0.00004 0.00001 -0.00013 -0.00004 0.00001 -0.00013 -0.00004 0.00001 -0.00012 -0.00011 -0.00005 -0.00013 -0.00007 -0.00010 -0.00005 -0.00002 -0.00006 -0.00004 -0.00010 -0.00013 -0.00012 0.00003 0.00000 0.00002 0.00007 0.00004 0.00001 -0.00001 0.00001 -0.00005 0.00006 0.00001 -0.00012 -0.00009 -0.00009 -0.00006 0.00016 0.00001 0.00013 -0.00002 -0.00011 -0.00006 0.00003 0.00009 3.64271 2.67101 1.87935 2.35596 2.56729 2.58601 2.93424 2.89776 2.09111 2.09772 2.86448 2.09046 2.09244 2.88870 2.08501 2.68033 2.68848 2.08304 2.08576 2.09298 2.66350 2.07152 2.07439 2.68054 2.06367 2.83513 1.89123 2.04982 1.99093 1.92100 1.90665 1.90445 1.87452 1.86139 1.95543 1.88757 1.90455 1.92519 1.91859 1.87023 1.89296 1.87845 1.78737 1.99285 1.94676 1.95154 2.12528 2.11813 2.03959 1.94179 1.93532 1.91310 1.89245 1.88986 1.88997 2.09082 2.09496 2.09736 2.17253 2.01704 2.09361 2.07128 2.12567 2.08622 2.14228 2.02416 2.11674 2.12416 1.93558 2.22344 0.00166 -3.14110 -0.00364 3.13361 -0.00512 3.13966 3.12500 0.99951 -1.02936 0.97776 -1.14772 3.10659 -1.06046 3.09724 1.06837 -1.11352 3.07545 0.84202 1.04268 -1.05153 2.99822 3.05402 0.95980 -1.27363 -1.33542 1.78482 0.76837 -2.39458 2.82699 -0.33596 0.99162 -1.11612 3.08132 3.09395 0.98621 -1.09954 -0.95824 -3.06598 1.13145 3.11630 -0.03572 -0.00485 3.12631 -3.11267 0.03345 0.00857 -3.12849 -0.00300 3.13533 -3.13415 0.00418 0.00841 -3.13654 -3.13000 0.00824 3.13518 -0.00766 -0.00327 3.13707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000648 0.000184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.711665e-09 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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 7 14 26 14 11 13 6 7 15 16 8 17 18 9 19 10 11 20 21 22 12 23 24 13 25 14 1.9276 1.4134 0.9945 1.2467 1.3586 1.3684 1.5527 1.5334 1.1066 1.1101 1.5158 1.1062 1.1073 1.5286 1.1033 1.4184 1.4227 1.1023 1.1037 1.1076 1.4094 1.0962 1.0977 1.4185 1.092 1.5003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 6 6 6 7 7 15 5 5 5 8 8 17 1 1 1 5 5 9 6 6 10 7 7 7 20 20 21 8 8 12 4 4 8 10 10 13 4 4 12 2 2 3 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 13 7 15 16 15 16 16 8 17 18 17 18 18 5 9 19 9 19 19 10 11 11 20 21 22 21 22 22 12 23 23 8 24 24 13 25 25 12 14 14 3 13 13 108.359 117.4482 114.0733 110.0642 109.2414 109.1173 107.4033 106.6488 112.0373 108.1511 109.1227 110.3052 109.9287 107.1547 108.4628 107.6289 102.4122 114.179 111.5391 111.8123 121.7685 121.3608 116.8599 111.2567 110.8851 109.6137 108.4282 108.2811 108.2876 119.7963 120.0306 120.1704 124.475 115.5681 119.9564 118.6747 121.7939 119.5311 122.7433 115.9747 121.2818 121.7056 110.9008 127.3935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 13 13 11 11 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 17 17 18 18 1 1 1 5 5 5 19 19 19 6 6 11 11 6 6 10 10 8 8 23 23 10 10 25 25 4 4 12 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 14 14 11 11 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 13 8 24 12 14 8 17 18 8 17 18 8 17 18 1 9 19 1 9 19 1 9 19 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 12 23 12 23 4 24 4 24 13 25 13 25 4 14 4 14 2 3 2 0.1022 -179.9673 -0.207 179.5409 -0.2883 179.8863 179.0587 57.2773 -58.9668 56.0304 -65.751 178.0049 -60.7485 177.4701 61.226 -63.7977 176.2095 48.2512 59.744 -60.2488 171.7929 174.9845 54.9918 -72.9666 -76.5073 102.2658 44.0315 -137.1954 161.9803 -19.2466 56.817 -63.9455 176.5486 177.2761 56.5136 -62.9924 -54.9051 -175.6676 64.8264 178.547 -2.0491 -0.2786 179.1253 -178.3433 1.9192 0.4875 -179.25 -0.1652 179.6462 -179.5682 0.2432 0.4725 -179.7112 -179.3433 0.4731 179.6387 -0.4357 -0.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.56549999999993 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.276772 0.000000 9.352303 2.242832 0.000000 6.898129 3.200717 3.182861 0.000000 2.711186 7.283444 7.033012 4.535779 0.000000 3.192730 6.367534 6.560116 3.790720 1.535693 0.000000 1.820369 8.736640 8.554733 5.957355 1.526302 2.539933 0.000000 4.522342 4.901695 5.087611 2.431171 2.494964 1.499802 3.859234 0.000000 2.693065 9.762588 9.280452 6.915943 2.536794 3.897559 1.515021 5.029163 0.000000 4.972097 4.373145 4.648080 2.813564 3.330001 2.528421 4.694455 1.400982 5.788187 0.000000 5.679277 4.377130 4.440855 1.352340 3.345579 2.531396 4.689514 1.414839 5.734932 2.416083 0.000000 6.354731 3.121649 3.399857 2.435212 4.545451 3.806099 5.989427 2.421194 6.989047 1.398747 2.763027 0.000000 7.154920 2.346140 2.450153 1.359472 4.991926 4.249343 6.478126 2.750189 7.436695 2.400196 2.318959 1.402504 0.000000 8.626513 1.374286 1.204253 2.414954 6.430057 5.745222 7.933193 4.247056 8.818246 3.788780 3.661862 2.525339 1.498127 0.000000 2.853697 7.205696 6.822785 4.741924 1.110686 2.178156 2.176207 2.731380 2.824450 3.100689 3.749132 4.262663 4.918346 6.295865 0.000000 3.701752 7.194364 6.695629 4.228839 1.110422 2.179742 2.164888 2.724312 2.728394 3.712315 3.113428 4.707576 4.870905 6.220680 1.765598 0.000000 2.739264 6.732273 7.152060 4.542294 2.183061 1.113178 2.787628 2.156188 4.227329 2.693877 3.392766 4.063307 4.773298 6.257576 2.544254 3.103328 0.000000 3.599964 6.734441 7.050090 4.020267 2.185016 1.109925 2.770034 2.157465 4.160632 3.389549 2.688488 4.541070 4.740481 6.199078 3.102489 2.561383 1.762231 0.000000 2.370550 8.996698 8.958942 6.121202 2.197333 2.730244 1.115001 4.140614 2.182821 5.176745 4.787140 6.461566 6.810892 8.274743 3.111563 2.625222 3.015699 2.494796 0.000000 2.868304 10.773416 10.361217 7.923232 3.495684 4.709649 2.174552 5.964783 1.099812 6.729204 6.697950 7.981356 8.463989 9.868449 3.810447 3.764783 4.892869 4.850306 2.522241 0.000000 2.912385 9.770840 9.161316 7.095542 2.802060 4.258725 2.181824 5.214945 1.099225 5.739553 6.022606 6.881992 7.444329 8.773404 2.640811 3.043628 4.515197 4.762273 3.110611 1.761244 0.000000 3.697079 9.766804 9.124234 6.779399 2.840392 4.222943 2.174512 5.201953 1.097754 6.091704 5.650378 7.180253 7.433758 8.750569 3.252553 2.581545 4.789053 4.361879 2.563351 1.769770 1.770992 0.000000 4.486429 5.178971 5.505301 3.904994 3.417778 2.751114 4.592961 2.167292 5.676511 1.091431 3.414405 2.161763 3.396639 4.681393 2.981644 4.057311 2.517568 3.734771 5.190134 6.540321 5.519626 6.160622 0.000000 5.812364 5.182353 5.186696 2.079749 3.457577 2.769087 4.595854 2.194720 5.589657 3.423826 1.097271 3.859608 3.294868 4.494607 4.117945 3.032669 3.749666 2.522871 4.480280 6.493278 6.047555 5.362905 4.342887 0.000000 6.943624 3.161610 3.508492 3.413373 5.369723 4.696088 6.773710 3.416175 7.728393 2.171034 3.851797 1.089254 2.174751 2.759123 4.924590 5.609445 4.786849 5.501370 7.327990 8.705841 7.506290 7.989776 2.505461 4.947921 0.000000 10.254835 0.996742 2.374948 4.048174 8.225699 7.349366 9.693585 5.875311 10.681332 5.329598 5.290795 4.030475 3.244732 1.982765 8.122405 8.089730 7.726479 7.707104 9.960784 11.706314 10.665437 10.650708 6.108705 6.044238 3.938070 0.000000 1.9230406 0.1976715 0.1914185 -9.96788 -9.96082 -9.94604 -9.93511 -9.93208 -9.93134 -9.91909 -9.91529 -9.90174 -9.16947 -6.99457 -6.98159 -6.98145 -1.04031 -0.95239 -0.88725 -0.80706 -0.76530 -0.73570 -0.70389 -0.67607 -0.63120 -0.59621 -0.58098 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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 -100.68892 -18.80902 -18.77206 -14.01236 -10.04108 -9.96788 -9.96082 -9.94604 -9.93511 -9.93208 -9.93134 -9.91909 -9.91529 -9.90174 -9.16947 -6.99457 -6.98159 -6.98145 -1.04031 -0.95239 -0.88725 -0.80706 -0.76530 -0.73570 -0.70389 -0.67607 -0.63120 -0.59621 -0.58098 -0.55063 -0.53550 -0.49621 -0.47068 -0.44136 -0.43928 -0.41861 -0.41542 -0.41080 -0.40047 -0.39508 -0.37784 -0.37212 -0.36422 -0.35089 -0.33722 -0.33636 -0.33185 -0.31956 -0.31067 -0.28284 -0.27162 -0.26070 -0.25650 -0.25143 -0.23623 -0.21296 -0.07316 -0.06391 -0.04475 -0.00512 0.03793 0.06595 0.07268 0.08582 0.08853 0.10339 0.10706 0.12712 0.13144 0.13737 0.14936 0.15510 0.16405 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-0.00029 -0.00026 -0.00096 0.00062 -0.00839 -0.00396 -0.00280 0.00662 0.00150 -0.00011 -0.00077 0.00044 0.00039 -0.00360 -0.00071 -0.02314 0.00478 0.00011 0.00000 0.00051 -0.00004 -0.00009 -0.00113 0.00010 0.00214 0.00043 0.00010 0.00042 0.00047 -0.00004 0.00024 0.00011 0.00006 -0.00002 0.00000 -0.00003 0.00467 -0.00545 -0.00598 -0.00080 0.00051 -0.01354 0.01298 0.01347 0.04146 -0.02558 0.05447 0.05439 -0.00666 -0.07094 0.01684 -0.02255 0.01191 -0.02340 0.00992 -0.01131 -0.01303 -0.00035 -0.01416 -0.03563 -0.00425 0.02854 -0.00913 0.08921 0.03845 0.01434 -0.00915 0.00520 0.00555 0.02795 -0.00681 0.03448 -0.02678 0.04196 0.08861 0.09646 0.07664 -0.00862 1.31276 0.26335 -0.16215 -0.03842 0.18613 0.15070 -0.00655 -0.58012 0.22652 0.14129 0.13972 0.07109 -0.29179 -0.20378 0.03168 -0.23882 0.10700 -0.05788 0.18938 0.22384 -0.00943 0.44867 -0.14274 0.09871 -0.02769 -0.69577 -0.07884 0.27041 0.12474 -0.02812 0.09224 -0.04890 0.13055 -0.17256 -0.35159 -0.08242 -0.17589 -0.26376 -0.11004 -0.10697 0.04345 0.35907 -0.00588 -0.02872 -0.08997 0.08942 -0.07359 0.06399 0.18334 -0.00197 0.15829 -0.01803 -0.06986 -0.02016 -0.01161 0.05145 0.13486 -0.03741 0.01709 0.10853 -0.10221 -0.30133 -0.50528 0.26352 0.12825 1.09130 0.07537 0.24871 -0.45292 1.10982 -0.62985 -0.67798 -0.08941 0.02275 -0.47140 0.40333 0.12669 -0.37261 0.76005 -0.47725 0.23941 0.34199 -0.44861 -0.11016 -0.06274 -0.12665 -0.05734 -0.31093 0.09005 0.17457 -0.13380 -0.00819 -0.27047 -0.31537 0.00469 0.00150 -0.00090 -0.00415 -0.03608 0.00316 0.02827 -0.06666 -0.07291 -0.01092 -0.01603 0.01815 -0.00157 -0.03154 0.00494 -0.01442 0.00312 -0.00081 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97375 1.01213 1.07768 0.93021 1.80115 1.78638 1.80109 0.22767 0.22881 0.22781 0.90043 0.71382 0.89841 0.94445 0.60726 0.94119 1.13234 0.85942 0.95436 0.87240 1.01949 1.24514 1.19473 0.22738 0.50048 0.40252 1.13247 0.85920 0.97744 0.83465 1.26368 1.02445 1.11683 0.37559 0.34446 0.25472 1.15975 0.83031 0.89008 0.74767 0.99633 1.10477 0.82733 -0.00027 0.19359 0.24445 1.17431 0.81419 0.72751 0.59811 0.84804 0.93065 0.88162 0.02718 0.26725 0.10719 1.17422 0.81414 0.71841 0.71211 0.86571 0.94249 0.88459 0.06642 0.23981 0.13237 1.17446 0.81401 0.72857 0.70783 0.89799 0.75366 0.91430 0.09075 0.08560 0.17705 1.17438 0.81392 0.75901 0.37917 0.91381 0.91821 0.76264 -0.18369 -0.23418 0.16924 1.17421 0.81430 0.72606 0.66831 0.91419 0.92875 0.88315 0.20099 0.21583 0.13978 1.17438 0.81400 0.75637 0.53228 0.92232 0.94025 0.76029 0.05044 0.17415 0.21424 1.17438 0.81401 0.76294 0.54926 0.86812 0.95366 0.77476 0.21629 0.21365 0.22411 1.17436 0.81406 0.75665 0.50870 0.92363 0.93374 0.77257 0.05208 0.11287 0.23158 1.17431 0.81403 0.76847 0.35967 0.89394 0.89796 0.80781 -0.02869 0.04149 0.18926 1.17456 0.81378 0.81147 0.22457 0.91716 0.73694 0.82217 0.15136 0.17926 0.08176 0.50882 0.24699 0.51031 0.26274 0.50652 0.25460 0.51114 0.27768 0.50916 0.22440 0.51023 0.24574 0.50952 0.25474 0.51117 0.27083 0.51616 0.22550 0.51639 0.22605 0.51474 0.23347 0.47077 0.14636 -2.0093 0.6842 -0.5050 2.1818 -87.4478 -88.5327 -95.1426 16.4252 -8.8605 3.5884 2.9266 1.8417 -4.7682 16.4252 -8.8605 3.5884 225.6770 6.0328 -12.2473 40.6982 -20.8475 -13.8271 16.2330 -0.0159 -2.7963 6.6933 -5562.4858 -498.3327 -395.7448 420.0455 -318.0846 182.2377 47.0686 -88.4924 52.7796 -1134.4759 -1174.8785 -148.9234 64.1162 -13.5611 66.9513 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 0 201.56549999999993 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.172793 0.000000 9.708014 2.324716 0.000000 7.056816 3.644976 2.866799 0.000000 2.817638 7.148897 7.350543 4.693465 0.000000 3.282807 6.496690 6.604013 3.835540 1.552735 0.000000 1.927566 8.658217 8.846050 6.121893 1.533438 2.589379 0.000000 4.620219 5.006889 5.125619 2.461247 2.544584 1.515814 3.926087 0.000000 2.799466 9.517756 9.744104 7.148248 2.570683 3.962369 1.528646 5.114780 0.000000 5.035664 4.152642 4.893959 2.836261 3.287982 2.563863 4.685505 1.418379 5.743245 0.000000 5.831803 4.731009 4.223794 1.358555 3.514132 2.562474 4.862112 1.422668 5.979355 2.420575 0.000000 6.437427 2.743215 3.716978 2.446337 4.543140 3.849171 6.008284 2.446457 6.978119 1.409448 2.761926 0.000000 7.294682 2.400348 2.465149 1.368443 5.088727 4.309737 6.587283 2.794944 7.565410 2.432554 2.330709 1.418490 0.000000 8.771437 1.413429 1.246720 2.433491 6.539614 5.808304 8.052932 4.294423 8.964623 3.821386 3.681921 2.544218 1.500289 0.000000 2.964975 6.806620 7.326877 4.902141 1.106570 2.194180 2.165036 2.770944 2.819770 3.013390 3.912393 4.226897 5.005398 6.398838 0.000000 3.801775 7.113765 7.061549 4.460979 1.110069 2.186158 2.145214 2.796459 2.753143 3.673914 3.361240 4.717763 5.009331 6.380744 1.777812 0.000000 2.768602 6.850847 7.205533 4.551514 2.169077 1.106220 2.799779 2.164532 4.247864 2.781240 3.372181 4.144398 4.833450 6.317373 2.544115 3.086514 0.000000 3.701832 7.099944 6.877044 4.019077 2.182544 1.107273 2.828596 2.160539 4.234824 3.448873 2.666000 4.596174 4.782999 6.241609 3.100942 2.518259 1.781108 0.000000 2.418086 9.143937 9.102677 6.281598 2.193425 2.782099 1.103341 4.217265 2.192602 5.208894 4.952171 6.516355 6.934822 8.407891 3.092693 2.587222 3.029020 2.575068 0.000000 2.945279 10.564937 10.790109 8.140550 3.523951 4.770205 2.184860 6.045691 1.102296 6.697917 6.923060 7.979830 8.589842 10.011053 3.811463 3.777877 4.910900 4.926128 2.522303 0.000000 3.008900 9.284820 9.737940 7.302276 2.816386 4.290304 2.181276 5.260770 1.103735 5.626272 6.239925 6.805931 7.530173 8.879520 2.615270 3.072235 4.503386 4.803010 3.107724 1.789550 0.000000 3.802706 9.543581 9.563181 7.022104 2.848373 4.264377 2.167965 5.271750 1.107553 6.017762 5.907414 7.141908 7.551300 8.891267 3.222921 2.576388 4.791422 4.404981 2.562516 1.790988 1.792228 0.000000 4.502052 4.801383 5.858284 3.932415 3.292902 2.786112 4.509527 2.183969 5.513622 1.096199 3.425070 2.177426 3.432307 4.716694 2.769615 3.925158 2.652799 3.818808 5.171768 6.404101 5.262913 5.965113 0.000000 5.981557 5.685073 4.834645 2.082766 3.685494 2.781192 4.830045 2.188288 5.943673 3.425350 1.097721 3.859064 3.305615 4.516209 4.340066 3.380711 3.681972 2.442287 4.692732 6.816776 6.382637 5.759430 4.349688 0.000000 7.017162 2.364773 4.002497 3.418791 5.338723 4.750467 6.764503 3.448990 7.657169 2.191115 3.852909 1.092045 2.175252 2.755863 4.846445 5.577241 4.902233 5.579244 7.366839 8.650686 7.354334 7.882200 2.535807 4.949421 0.000000 10.165395 0.994506 2.384750 4.384511 8.102400 7.456033 9.619571 5.955142 10.453840 5.144190 5.569208 3.735158 3.258427 1.967818 7.766026 8.015880 7.829394 8.019538 10.092516 11.510896 10.214428 10.439207 5.790692 6.461872 3.323292 0.000000 1.8116335 0.1924100 0.1858038 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= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5506 LenP2D= 18175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.33D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.39396787387 -1052.38463843746 0.009329436405 -1052.57707050172 -0.192432064259 -1052.46827291651 0.108797585213 -1052.66095113711 -0.192678220596 -1052.67253875008 -0.011587612973 -1052.67314241159 -0.000603661514 -1052.67328069996 -0.000138288371 -1052.67328735131 -0.000006651347 -1052.67334227753 -0.000054926218 -1052.67334182181 0.000000455718 -1052.67334249419 -0.000000672375 -1052.67334258873 -0.000000094545 -1052.67334262020 -0.000000031465 -1052.67334262535 -0.000000005154 -1052.67334262548 -0.000000000125 -1052.67334262549 -0.000000000010 -1052.67334262548 0.000000000008 -1052.67334263 18 1.049153856617e+03 -4.309413412383e+03 1.290808171235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90501969e-01 2.69198073e-01 -1.98695749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011314030 0.030468914 -0.014194261 0.009835698 0.008469581 -0.027178848 0.018229586 -0.023099017 0.065046461 0.005233078 -0.006456236 0.001824659 0.001729042 -0.002643141 0.002881832 -0.001723241 0.003419190 -0.010113706 0.004781528 -0.023454385 0.006580237 -0.004856016 -0.007612944 -0.007741212 -0.010137754 -0.003507983 0.007081038 -0.000910642 0.007581884 0.001776900 -0.000532885 0.000788422 0.000272096 0.003779561 0.004346818 0.001717859 0.001624372 -0.005341848 0.003425236 -0.016036415 0.017459281 -0.042653455 -0.002630483 -0.000699758 -0.001846221 -0.001395413 -0.000822486 -0.002309085 0.000380111 -0.002341994 0.004694473 0.000294849 -0.001647042 0.003146578 0.002807353 0.003346997 0.005764704 -0.002566772 -0.000399863 -0.002092771 0.003324844 0.003363284 0.001236103 0.002932356 -0.005639273 0.000380591 -0.002094279 0.002270610 -0.000802475 -0.000795472 0.000815430 -0.000780583 0.002465819 0.001951445 0.000776591 -0.002424795 -0.000615886 0.003107260 0.065046461 0.011951199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.69113935592 -1052.69117621904 -0.000036863121 -1052.69117637991 -0.000000160866 -1052.69117644213 -0.000000062219 -1052.69117652999 -0.000000087864 -1052.69117654021 -0.000000010215 -1052.69117654049 -0.000000000277 -1052.69117654052 -0.000000000031 -1052.69117654052 -0.000000000005 -1052.69117654 9 1.048531486769e+03 -4.283730867839e+03 1.278384845413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -100.685797 -18.811795 -18.767721 -14.016128 -10.039731 -9.977207 -9.965153 -9.950058 -9.944869 -9.937312 -9.934148 -9.926480 -9.921991 -9.910426 -9.164603 -6.989774 -6.977106 -6.976903 -1.016710 -0.937228 -0.883951 -0.789312 -0.761221 -0.732416 -0.703644 -0.677810 -0.630990 -0.597962 -0.576170 -0.548579 -0.536917 -0.490723 -0.460346 -0.440579 -0.437415 -0.416123 -0.412382 -0.407496 -0.405471 -0.393250 -0.382170 -0.369510 -0.362535 -0.346013 -0.342331 -0.335419 -0.333225 -0.323640 -0.314499 -0.279543 -0.270615 -0.259174 -0.255471 -0.247751 -0.233628 -0.215718 -0.102620 -0.072406 -0.038626 -0.011326 0.037740 0.068741 0.077635 0.079218 0.084784 0.103878 0.107977 0.129640 0.135299 0.138435 0.143296 0.144967 0.156467 0.162285 0.163662 0.171244 0.181970 0.189135 0.210013 0.212509 0.220302 0.226774 0.240202 0.252078 0.254107 0.265236 0.276447 0.289875 0.299879 0.309319 0.317263 0.323975 0.327735 0.338699 0.343018 0.354268 0.366168 0.371966 0.378157 0.391990 0.402051 0.405232 0.420709 0.431928 0.443081 0.463473 0.465790 0.486589 0.495111 0.524642 0.555830 0.574617 0.582975 0.593513 0.606266 0.623184 0.628802 0.636704 0.660927 0.662526 0.691465 0.718120 0.722161 0.746233 0.771916 0.798085 0.801986 0.820982 0.835947 0.879724 0.894808 0.914583 0.924427 0.937380 0.958426 0.981823 0.989471 1.025283 1.041213 1.057157 1.068468 1.088128 1.101899 1.132587 1.184537 1.198697 1.223481 1.250868 1.272936 1.383624 1.403273 1.476918 1.582604 1.712873 5.906025 5.932953 5.934854 8.678933 22.294225 22.434586 22.480040 22.529836 22.591324 22.596085 22.618765 22.636364 22.663281 22.732844 31.525787 41.453170 41.538441 217.552796 137.017100 29.116397 29.116872 22.045706 15.956770 15.960001 15.954600 15.954202 15.954923 15.954305 15.954030 15.957431 15.956371 15.956377 21.398142 20.480320 20.496677 20.497072 2.506524 2.851708 1.850794 1.806253 1.782760 1.720395 2.200902 1.706686 1.622284 1.613334 1.627677 1.685266 1.403214 1.394977 1.385799 1.225792 1.409445 1.376842 1.356424 2.065907 1.464130 1.242376 1.338691 1.264181 1.323145 1.397612 2.275175 1.206314 1.439751 1.462698 1.455018 2.108545 1.601117 2.100744 2.283702 1.588261 2.489992 1.904011 1.888929 1.547012 2.360738 2.013629 1.601663 1.057320 1.886437 1.162312 1.215279 1.054896 1.201611 1.307424 1.969173 1.514418 1.655907 1.315956 1.484934 1.075813 1.376948 1.094366 1.533671 1.543761 1.187127 1.412768 1.574578 1.609831 1.633664 1.367513 1.329186 1.420649 1.397539 1.595679 1.423192 1.684975 1.744173 1.700862 1.397217 1.851565 1.955933 1.746008 1.848393 2.346833 1.883965 1.881215 1.775129 1.729666 2.223143 2.149675 1.792235 2.544898 1.946296 2.527678 2.398111 2.081952 2.953366 2.793275 2.251713 2.804880 2.687647 2.139031 2.321906 2.612997 2.284152 2.386042 2.349973 3.140111 2.367051 3.054436 2.493095 2.743609 2.632509 2.684446 2.865862 3.054417 2.988183 2.994898 3.006210 2.992316 2.852581 2.970916 2.856983 2.974110 2.606473 2.807176 2.627613 2.757532 2.866051 2.753793 2.613108 2.812986 2.828752 2.781103 2.745886 2.887378 3.196744 3.638913 4.792211 5.177080 16.525755 16.552293 16.536331 34.762980 57.411021 57.414774 57.410212 57.405759 57.404754 57.393278 57.384980 57.387386 57.384064 57.386775 80.068693 105.853882 105.841670 561.729344 1.048531486769D+03 PT2603.100S 2017-11-14T21:57:52.000+01:00 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.040119 -0.408251 -0.183515 0.005992 -0.376057 -0.550266 -0.344227 0.527494 -0.665599 -0.338710 -0.551193 -0.280237 0.081745 0.086978 0.244195 0.226944 0.238874 0.211183 0.266438 0.244030 0.235740 0.218003 0.258349 0.257560 0.251785 0.382862 0.00000 -9.97721 -9.96515 -9.95006 -9.94487 -9.93731 -9.93415 -9.92648 -9.92199 -9.91043 -9.16460 -6.98977 -6.97711 -6.97690 -1.01671 -0.93723 -0.88395 -0.78931 -0.76122 -0.73242 -0.70364 -0.67781 -0.63099 -0.59796 -0.57617 -0.54858 -0.53692 -0.49072 -0.46035 -0.44058 -0.43742 -0.41612 -0.41238 -0.40750 -0.40547 -0.39325 -0.38217 -0.36951 -0.36254 -0.34601 -0.34233 -0.33542 -0.33322 -0.32364 -0.31450 -0.27954 -0.27062 -0.25917 -0.25547 -0.24775 -0.23363 -0.21572 -0.10262 -0.07241 -0.03863 -0.01133 0.03774 0.06874 0.07764 0.07922 0.08478 0.10388 0.10798 0.12964 0.13530 0.13844 0.14330 0.14497 0.15647 0.16229 0.16366 0.17124 0.18197 0.18913 0.21001 0.21251 0.22030 0.22677 0.24020 0.25208 0.25411 0.26524 0.27645 0.28988 0.29988 0.30932 0.31726 0.32398 0.32773 0.33870 0.34302 0.35427 0.36617 0.37197 0.37816 0.39199 0.40205 0.40523 0.42071 0.43193 0.44308 0.46347 0.46579 0.48659 0.49511 0.52464 0.55583 0.57462 0.58298 0.59351 0.60627 0.62318 0.62880 0.63670 0.66093 0.66253 0.69146 0.71812 0.72216 0.74623 0.77192 0.79809 0.80199 0.82098 0.83595 0.87972 0.89481 0.91458 0.92443 0.93738 0.95843 0.98182 0.98947 1.02528 1.04121 1.05716 1.06847 1.08813 1.10190 1.13259 1.18454 1.19870 1.22348 1.25087 1.27294 1.38362 1.40327 1.47692 1.58260 1.71287 5.90603 5.93295 5.93485 8.67893 22.29423 22.43459 22.48004 22.52984 22.59132 22.59608 22.61877 22.63636 22.66328 22.73284 31.52579 41.45317 41.53844 217.55280 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 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 -100.68580 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0.03928 0.03401 -0.05813 -0.01600 -0.05746 0.01422 0.00772 -0.01379 -0.00772 0.00362 -0.01284 -0.00319 -0.00160 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97397 1.01238 1.07741 0.93653 1.80086 1.78828 1.79835 0.22801 0.22912 0.22836 0.89294 0.73210 0.85950 0.96503 0.69343 0.91410 1.13237 0.85939 0.95271 0.89203 1.06293 1.13323 1.24759 0.29032 0.37326 0.50123 1.13256 0.85911 0.98101 0.85317 1.20545 1.13212 1.02966 0.34272 0.29968 0.37158 1.15980 0.83024 0.89399 0.75690 0.99778 1.09752 0.81429 -0.01091 0.19027 0.23496 1.17432 0.81421 0.72824 0.60283 0.84383 0.93317 0.87832 0.02661 0.24386 0.11274 1.17423 0.81415 0.71920 0.71276 0.85633 0.94716 0.88184 0.06705 0.23372 0.13146 1.17458 0.81398 0.73314 0.71258 0.89076 0.74367 0.87590 0.08591 0.14083 0.13040 1.17444 0.81394 0.76026 0.40008 0.91053 0.91130 0.74794 -0.18194 -0.23384 0.16941 1.17424 0.81432 0.72625 0.68001 0.91602 0.92841 0.86963 0.20258 0.20998 0.12843 1.17440 0.81401 0.75394 0.55793 0.92249 0.93087 0.75608 0.04449 0.16075 0.21766 1.17441 0.81403 0.76324 0.55485 0.86755 0.94719 0.77379 0.21806 0.21594 0.22823 1.17440 0.81403 0.75809 0.53046 0.92306 0.93754 0.74863 0.01645 0.12879 0.21900 1.17436 0.81405 0.76489 0.41302 0.88790 0.88864 0.80755 -0.01345 0.07549 0.20714 1.17465 0.81386 0.80844 0.23136 0.91182 0.78951 0.73343 0.14854 0.07337 0.16673 0.51084 0.24835 0.50907 0.27160 0.50695 0.25229 0.51213 0.27982 0.51321 0.22145 0.50827 0.24551 0.50754 0.25847 0.50644 0.28053 0.51389 0.23164 0.51605 0.22714 0.50945 0.20933 0.47253 0.14087 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.098262 -0.445058 -0.207055 0.035157 -0.358123 -0.537918 -0.301743 0.527885 -0.649884 -0.332620 -0.557286 -0.250453 -0.019578 0.148287 0.240813 0.219335 0.240763 0.208043 0.265342 0.246224 0.233984 0.213039 0.254468 0.256808 0.281226 0.386606 0.00000 -1.12798401e+00 5.51301938e-01 6.11026193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8670 1.4013 1.5531 3.5490 -94.2996 -93.4991 -89.0912 24.0175 -2.1508 1.5609 -2.0030 -1.2025 3.2055 24.0175 -2.1508 1.5609 174.1007 18.7143 22.9627 19.0658 22.7557 56.7709 43.9087 0.2540 6.2748 -2.8331 -6033.4061 -588.3644 -362.6656 729.4137 -73.1071 248.5214 13.8447 -44.0374 11.2029 -1252.8310 -1073.3883 -153.0799 36.0981 -8.6771 68.6714 0 -1052.6911765 6.667E-9 7.768E-6 -1.4891668,-0.8940285,2.3831953,17.8564475,-1.5990703,1.1605133 C01 [X(C10H12Cl1N1O2)] -1.127984 0.5513019 0.6110262 @ 0.000000523 0.000008648 -0.000015383 0.000004665 0.000010267 -0.000006403 -0.000000462 0.000004488 0.000003599 -0.000009583 -0.000018791 -0.000002622 0.000003375 0.000007971 -0.000002741 -0.000006290 -0.000007233 -0.000003219 0.000004336 -0.000030933 0.000019392 -0.000002164 0.000007635 0.000003358 -0.000000457 0.000013428 -0.000008694 -0.000014889 -0.000003434 -0.000006892 0.000014068 -0.000003971 0.000005763 0.000014228 -0.000004529 -0.000005746 0.000000518 0.000005320 0.000010780 -0.000002124 -0.000010359 0.000009431 -0.000001091 0.000004738 -0.000003655 -0.000005734 0.000003495 0.000003376 -0.000001039 -0.000003926 -0.000003481 0.000004126 -0.000007558 0.000006636 0.000000111 0.000001367 0.000000370 -0.000001855 0.000004398 -0.000002319 0.000000889 0.000010273 -0.000000173 0.000000872 0.000005225 0.000004078 0.000000815 0.000000766 -0.000005955 -0.000000808 -0.000004809 0.000010639 -0.000001246 0.000002899 -0.000010855 -0.000000785 0.000004626 0.000000715 201.56549999999993 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000206361 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23150.inp" -scrdir="/scratch/" chk=000206361-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 000206361 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000121 0.000039 0.097128 0.033575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.550364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.1233806088 172 396 172 56 56 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 26 26 26 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 0 201.56549999999993 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.172794 0.000000 9.708014 2.324716 0.000000 7.056815 3.644976 2.866799 0.000000 2.817638 7.148897 7.350542 4.693464 0.000000 3.282807 6.496690 6.604013 3.835539 1.552734 0.000000 1.927566 8.658217 8.846050 6.121893 1.533439 2.589379 0.000000 4.620220 5.006890 5.125618 2.461246 2.544584 1.515814 3.926086 0.000000 2.799466 9.517756 9.744104 7.148248 2.570684 3.962369 1.528646 5.114780 0.000000 5.035665 4.152642 4.893959 2.836260 3.287982 2.563863 4.685505 1.418379 5.743245 0.000000 5.831803 4.731009 4.223794 1.358555 3.514131 2.562474 4.862112 1.422668 5.979355 2.420576 0.000000 6.437427 2.743215 3.716978 2.446336 4.543139 3.849171 6.008283 2.446456 6.978118 1.409448 2.761926 0.000000 7.294683 2.400348 2.465148 1.368443 5.088727 4.309737 6.587283 2.794944 7.565410 2.432554 2.330710 1.418490 0.000000 8.771438 1.413429 1.246720 2.433491 6.539613 5.808305 8.052932 4.294423 8.964623 3.821386 3.681921 2.544218 1.500289 0.000000 2.964976 6.806620 7.326876 4.902141 1.106570 2.194180 2.165036 2.770944 2.819770 3.013390 3.912393 4.226897 5.005398 6.398838 0.000000 3.801775 7.113765 7.061548 4.460979 1.110069 2.186159 2.145214 2.796459 2.753143 3.673914 3.361239 4.717762 5.009331 6.380744 1.777812 0.000000 2.768602 6.850847 7.205533 4.551513 2.169077 1.106220 2.799780 2.164532 4.247864 2.781240 3.372181 4.144397 4.833450 6.317373 2.544115 3.086514 0.000000 3.701832 7.099945 6.877044 4.019077 2.182544 1.107273 2.828596 2.160539 4.234824 3.448874 2.666000 4.596174 4.782999 6.241609 3.100942 2.518259 1.781108 0.000000 2.418086 9.143937 9.102677 6.281597 2.193425 2.782100 1.103341 4.217265 2.192602 5.208894 4.952171 6.516355 6.934822 8.407891 3.092693 2.587222 3.029021 2.575068 0.000000 2.945279 10.564938 10.790108 8.140549 3.523951 4.770205 2.184860 6.045691 1.102296 6.697917 6.923059 7.979830 8.589842 10.011053 3.811463 3.777877 4.910900 4.926128 2.522302 0.000000 3.008899 9.284819 9.737939 7.302274 2.816386 4.290303 2.181275 5.260769 1.103734 5.626271 6.239924 6.805930 7.530172 8.879519 2.615269 3.072235 4.503386 4.803009 3.107723 1.789550 0.000000 3.802706 9.543581 9.563180 7.022103 2.848373 4.264377 2.167965 5.271750 1.107553 6.017762 5.907414 7.141908 7.551300 8.891267 3.222921 2.576388 4.791423 4.404981 2.562516 1.790988 1.792227 0.000000 4.502052 4.801383 5.858283 3.932415 3.292901 2.786112 4.509526 2.183968 5.513621 1.096199 3.425070 2.177426 3.432307 4.716695 2.769615 3.925157 2.652799 3.818808 5.171768 6.404100 5.262912 5.965113 0.000000 5.981558 5.685073 4.834644 2.082766 3.685494 2.781192 4.830045 2.188289 5.943673 3.425351 1.097720 3.859064 3.305615 4.516209 4.340067 3.380712 3.681973 2.442287 4.692732 6.816776 6.382636 5.759431 4.349688 0.000000 7.017162 2.364773 4.002497 3.418791 5.338722 4.750467 6.764503 3.448990 7.657168 2.191115 3.852909 1.092045 2.175252 2.755863 4.846445 5.577240 4.902233 5.579244 7.366839 8.650686 7.354334 7.882200 2.535808 4.949421 0.000000 10.165395 0.994505 2.384751 4.384511 8.102400 7.456033 9.619571 5.955142 10.453839 5.144190 5.569208 3.735158 3.258427 1.967818 7.766026 8.015879 7.829394 8.019538 10.092516 11.510896 10.214427 10.439207 5.790692 6.461872 3.323292 0.000000 C10H12ClNO2 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 0 201.56549999999993 AuxInfo=1/0/N:9,5,6,10,12,11,7,8,13,14,1,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1/rA:26ClOO1N2CCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s4s8;s10;s4s12;s2s3s13;s5;s5;s6;s6;s7;s9;s9;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8116336 0.1924100 0.1858038 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= 6328 NPrTT= 31704 LenC2= 5506 LenP2D= 18175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.33D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.42110721601 -1052.37460093066 0.046506285354 -1052.56541433905 -0.190813408396 -1052.52561093036 0.039803408692 -1052.67462890340 -0.149017973041 -1052.68983670321 -0.015207799811 -1052.69068393629 -0.000847233072 -1052.69110266194 -0.000418725655 -1052.69111489991 -0.000012237970 -1052.69111646814 -0.000001568233 -1052.69117507905 -0.000058610911 -1052.69117505464 0.000000024410 -1052.69117513979 -0.000000085146 -1052.69117525750 -0.000000117706 -1052.69117526285 -0.000000005358 -1052.69117526321 -0.000000000351 -1052.69117526328 -0.000000000074 -1052.69117526327 0.000000000011 -1052.69117526 18 1.048531534644e+03 -4.283730855563e+03 1.278384765047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 3.20D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 1.12D+02 2.08D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 5.84D-01 1.27D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 6.17D-04 2.05D-03. 54 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 8.24D-08 2.37D-05. 7 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 7.36D-12 2.40D-07. 1 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.43D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.570 -2.504 122.717 10.086 5.032 83.340 301.264 -27.232 268.976 28.118 20.939 135.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057.100S 2017-11-14T22:02:35.000+01:00 -100.68579 -18.81180 -18.76773 -14.01613 -10.03973 -9.97720 -9.96516 -9.95007 -9.94488 -9.93732 -9.93415 -9.92647 -9.92198 -9.91043 -9.16460 -6.98977 -6.97710 -6.97690 -1.01671 -0.93723 -0.88395 -0.78931 -0.76122 -0.73242 -0.70364 -0.67781 -0.63099 -0.59796 -0.57617 -0.54858 -0.53692 -0.49073 -0.46035 -0.44058 -0.43742 -0.41612 -0.41238 -0.40750 -0.40547 -0.39325 -0.38217 -0.36951 -0.36254 -0.34602 -0.34233 -0.33542 -0.33322 -0.32364 -0.31450 -0.27955 -0.27062 -0.25918 -0.25547 -0.24775 -0.23363 -0.21572 -0.10262 -0.07241 -0.03863 -0.01133 0.03774 0.06873 0.07763 0.07921 0.08478 0.10387 0.10797 0.12964 0.13529 0.13843 0.14329 0.14497 0.15645 0.16229 0.16366 0.17124 0.18197 0.18913 0.20999 0.21251 0.22030 0.22676 0.24020 0.25202 0.25410 0.26523 0.27642 0.28985 0.29986 0.30929 0.31723 0.32397 0.32772 0.33870 0.34302 0.35426 0.36616 0.37197 0.37812 0.39199 0.40205 0.40522 0.42070 0.43193 0.44307 0.46347 0.46578 0.48659 0.49511 0.52463 0.55583 0.57461 0.58297 0.59351 0.60625 0.62319 0.62880 0.63670 0.66090 0.66251 0.69146 0.71812 0.72218 0.74623 0.77190 0.79807 0.80197 0.82098 0.83592 0.87973 0.89480 0.91458 0.92443 0.93739 0.95841 0.98182 0.98946 1.02529 1.04121 1.05711 1.06847 1.08814 1.10189 1.13258 1.18454 1.19870 1.22348 1.25087 1.27291 1.38361 1.40326 1.47689 1.58261 1.71289 5.90602 5.93299 5.93481 8.67894 22.29422 22.43459 22.48004 22.52983 22.59133 22.59608 22.61876 22.63637 22.66329 22.73284 31.52578 41.45317 41.53844 217.55280 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 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.098316 -0.445055 -0.207052 0.035230 -0.358184 -0.537723 -0.301612 0.527787 -0.649921 -0.332669 -0.557284 -0.250400 -0.019643 0.148275 0.240818 0.219322 0.240714 0.208017 0.265317 0.246233 0.233991 0.213047 0.254472 0.256814 0.281214 0.386607 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 Cl O O N C C C C C C C C C C -0.098316 -0.058448 -0.207052 0.035230 0.101956 -0.088992 -0.036295 0.527787 0.043350 -0.078197 -0.300470 0.030814 -0.019643 0.148275 0.00000 -1.15328584e+00 4.20379777e-01 6.65424817e-01 1.90569530e+02 -2.50350741e+00 1.22716625e+02 1.00857355e+01 5.03230867e+00 8.33400523e+01 -14.9607 0.0017 0.0022 0.0025 3.4068 5.8591 20.4835 28.4530 45.9282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8102 28.0757 45.9053 53.3241 103.2448 122.6282 171.9145 187.6671 231.2601 273.4808 321.9443 325.3424 340.1349 399.4961 404.9852 419.7103 480.7477 517.9649 549.2273 585.9224 599.8836 629.3588 689.8647 712.9476 774.1816 792.5240 820.9648 867.0818 906.9204 939.4898 955.9000 996.8945 1000.0450 1005.7307 1018.5440 1040.5943 1096.7454 1108.6589 1136.1300 1163.0821 1168.3480 1226.8685 1236.2607 1261.3166 1284.7959 1291.0090 1310.1059 1318.7702 1332.4958 1355.6588 1377.3808 1392.0063 1444.7182 1461.5734 1464.5032 1473.5590 1479.0267 1546.3548 1584.3632 1670.1858 2972.0581 2984.1434 2989.3763 3030.9034 3052.3954 3062.6472 3081.2555 3110.3937 3115.3229 3135.2023 3188.6611 3532.3645 5.5355 6.9976 5.0717 6.7695 4.0761 4.3454 3.6494 4.6449 1.0866 3.5850 2.8728 3.7307 4.2546 3.0582 4.0232 3.6973 6.5930 3.2458 3.6188 1.7390 2.3157 7.7731 3.8624 4.4797 1.2444 5.1036 5.7689 1.6298 1.7023 1.4105 1.5404 2.5012 1.4746 4.3826 2.5029 2.1719 2.1115 1.4534 1.4078 1.6380 1.9157 2.1518 1.2882 1.3594 1.2416 1.5506 2.6699 1.4206 5.6589 1.5867 1.9214 1.2140 1.0860 1.0569 2.6709 1.0500 1.0995 5.9503 6.1433 9.3254 1.0607 1.0394 1.0600 1.0954 1.0955 1.0973 1.0953 1.1006 1.0915 1.0917 1.0953 1.0643 0.0010 0.0032 0.0063 0.0113 0.0256 0.0385 0.0635 0.0964 0.0342 0.1580 0.1754 0.2327 0.2900 0.2876 0.3888 0.3837 0.8978 0.5131 0.6432 0.3517 0.4910 1.8140 1.0830 1.3416 0.4394 1.8886 2.2908 0.7220 0.8249 0.7335 0.8293 1.4645 0.8689 2.6119 1.5298 1.3856 1.4965 1.0525 1.0707 1.3056 1.5407 1.9083 1.1600 1.2743 1.2075 1.5227 2.6999 1.4556 5.9199 1.7181 2.1477 1.3860 1.3356 1.3302 3.3752 1.3433 1.4171 8.3831 9.0857 15.3266 5.5201 5.4537 5.5809 5.9290 6.0137 6.0643 6.1269 6.2735 6.2415 6.3222 6.5614 7.8241 4.2894 3.2891 0.1088 0.1732 0.9470 1.0390 0.1839 1.3071 0.2693 1.5698 1.0264 4.3058 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