Gaussian 09 GINC-KIMIK2022 CBGUSER 000064814 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28961.inp" -scrdir="/scratch/" chk=000064814.chk nprocshared=4 mem=7GB #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 000064814 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 24 11 11 28 29 5 6 7 8 15 16 11 17 18 9 10 19 20 21 12 22 13 23 14 25 14 26 27 1.4344 0.9725 1.2272 1.3792 1.0145 1.015 1.5534 1.5502 1.5304 1.5269 1.0963 1.0983 1.5235 1.099 1.0969 1.3759 1.376 1.095 1.0943 1.094 1.3948 1.0848 1.3949 1.0846 1.3946 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 28 1 1 1 5 5 6 4 4 4 8 8 15 4 4 4 11 11 17 4 4 9 5 5 5 19 19 20 7 7 12 7 7 13 2 2 3 9 9 14 10 10 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 28 29 29 5 6 7 6 7 7 8 15 16 15 16 16 11 17 18 17 18 18 9 10 10 19 20 21 20 21 21 12 22 22 13 23 23 3 6 6 14 25 25 14 26 26 13 27 27 108.1687 120.9362 122.328 116.7355 107.1605 107.0972 110.9117 108.7477 110.7585 111.9717 114.3479 111.292 108.8176 108.9896 106.6453 106.3433 115.0813 109.1772 111.1429 105.9417 107.9896 107.1041 118.6013 118.604 122.7947 109.8292 111.4916 111.6001 107.6971 107.5798 108.485 118.6026 122.5281 118.8692 118.5985 123.3991 118.0023 123.4254 124.3318 112.2268 120.005 120.0092 119.9857 119.9955 120.0374 119.9671 120.0035 120.0051 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 28 28 29 29 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 4 4 10 10 4 4 9 9 7 7 22 22 7 7 23 23 9 9 25 25 10 10 26 26 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 7 2 6 2 6 8 15 16 8 15 16 8 15 16 11 17 18 11 17 18 11 17 18 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 -57.9058 58.6398 -178.9092 0.8533 179.453 -179.3792 -0.7795 -57.686 178.2798 61.4164 -173.1371 62.8288 -54.0347 63.4142 -60.62 -177.4834 60.8059 -58.1311 -176.0592 176.2979 57.3608 -60.5672 -60.9818 -179.9189 62.153 -179.5678 0.3992 61.5762 -118.4567 -59.9949 119.9721 177.0917 57.7989 -63.693 -57.652 -176.9449 61.5633 56.7721 -62.5208 175.9874 -2.4351 178.9801 118.2879 -60.2969 -127.2339 54.1813 179.987 0.0296 0.0215 -179.9359 -179.9832 0.0835 -0.0176 -179.951 -0.0133 -179.9994 179.9457 -0.0404 0.0057 -179.9864 179.9426 -0.0495 0.0022 -179.9907 179.9883 -0.0046 0.0017 179.9946 179.9938 -0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6217 LenP2D= 21255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.86D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00273 0.00396 0.00513 0.00717 0.01150 0.01689 0.02094 0.02141 0.02159 0.02161 0.02171 0.02227 0.02236 0.02285 0.02346 0.03239 0.03749 0.04112 0.04320 0.04832 0.05039 0.05324 0.05571 0.05652 0.07755 0.08400 0.08844 0.09958 0.12444 0.13389 0.14392 0.15580 0.15742 0.15933 0.15997 0.16004 0.16014 0.16046 0.16063 0.16169 0.17077 0.18249 0.19868 0.20996 0.22024 0.22110 0.22657 0.23626 0.24284 0.26297 0.27696 0.28596 0.29575 0.31249 0.33599 0.33854 0.33973 0.34172 0.34277 0.34350 0.34605 0.35014 0.35267 0.35276 0.35434 0.35444 0.37666 0.40269 0.42543 0.43666 0.44772 0.45337 0.45896 0.46817 0.48564 0.49158 0.50103 0.52996 0.54836 0.88366 RFO step: Lambda=-5.36268376D-07. 1 2 3 0.00178018 0.00000135 0.00000000 0.00000102 0.00000046 0.00000046 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 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 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 2.83159 1.87244 2.39657 2.60513 1.92651 1.93968 2.94903 2.94556 2.90049 2.91368 2.09201 2.10109 2.91193 2.09720 2.08377 2.68043 2.67696 2.08795 2.08774 2.08504 2.66840 2.07070 2.67071 2.06582 2.67189 2.07052 2.67069 2.07122 2.07066 1.88663 2.06918 2.08298 2.12345 1.90125 1.89476 1.85420 1.90362 1.93897 1.96908 2.00345 1.88272 1.88709 1.91216 1.91859 1.85362 2.04649 1.88915 1.92679 1.88776 1.85008 1.85428 2.09496 2.11300 2.07440 1.92580 1.94333 1.94003 1.88701 1.88756 1.87802 2.10486 2.10322 2.07501 2.10388 2.07475 2.10454 2.15204 2.11528 2.01515 2.09924 2.08795 2.09596 2.10024 2.08830 2.09464 2.08374 2.09849 2.10095 -0.80657 1.26435 -2.89659 -0.06721 3.11449 -3.07907 0.10263 -1.00685 3.13941 1.14172 -3.07221 1.07405 -0.92364 1.02980 -1.10713 -3.10482 1.13585 -1.00411 -3.02688 -3.07790 1.06532 -0.95745 -0.91442 -3.05438 1.20603 -2.87114 0.31442 1.34677 -1.75086 -0.79711 2.38844 3.08230 0.98681 -1.10687 -1.07995 3.10775 1.01407 0.95070 -1.14479 3.04472 2.48785 -0.69293 -1.65466 1.44775 0.32799 -2.85280 -3.09954 0.05773 -0.00094 -3.12686 3.10224 -0.04590 0.00410 3.13915 -0.00120 -3.13385 3.12496 -0.00769 -0.00515 3.13718 -3.14008 0.00225 0.00021 -3.13716 3.13282 -0.00455 0.00294 3.14031 -3.13939 -0.00203 -0.00005 0.00006 0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00011 0.00007 -0.00009 0.00000 0.00004 0.00002 0.00000 0.00004 0.00002 0.00007 0.00000 0.00000 0.00002 -0.00004 0.00004 -0.00012 -0.00002 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00004 0.00006 0.00003 -0.00009 0.00008 0.00001 -0.00013 0.00009 -0.00007 -0.00001 0.00004 0.00003 0.00002 0.00000 0.00007 0.00000 -0.00006 -0.00005 0.00003 0.00000 -0.00010 0.00020 -0.00010 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00000 0.00008 -0.00005 -0.00002 0.00003 -0.00008 0.00005 -0.00004 0.00013 -0.00009 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00008 0.00003 0.00003 0.00001 0.00001 -0.00007 -0.00005 -0.00006 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00004 -0.00010 -0.00009 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00003 0.00003 -0.00001 -0.00004 0.00008 -0.00003 -0.00005 -0.00010 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00004 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00009 0.00027 -0.00009 0.00011 0.00015 -0.00009 -0.00020 -0.00004 0.00009 0.00007 0.00002 -0.00009 0.00004 -0.00006 0.00001 0.00021 0.00008 -0.00014 -0.00009 0.00007 -0.00016 0.00010 -0.00008 -0.00002 -0.00004 -0.00007 0.00001 0.00010 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00012 0.00003 0.00009 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00084 -0.00093 -0.00080 -0.00023 -0.00021 -0.00096 -0.00094 -0.00045 -0.00057 -0.00054 -0.00058 -0.00069 -0.00067 -0.00052 -0.00064 -0.00061 -0.00011 -0.00020 0.00003 0.00000 -0.00010 0.00014 -0.00014 -0.00023 0.00000 0.00033 0.00033 0.00027 0.00028 0.00050 0.00050 -0.00005 -0.00009 -0.00006 0.00005 0.00001 0.00004 0.00006 0.00001 0.00005 0.00033 0.00030 0.00051 0.00048 0.00031 0.00029 0.00018 0.00033 0.00018 0.00032 -0.00021 -0.00021 -0.00021 -0.00021 0.00000 -0.00001 -0.00015 -0.00016 0.00007 0.00010 0.00008 0.00011 -0.00013 -0.00010 -0.00013 -0.00009 0.00010 0.00007 0.00007 0.00004 -0.00017 0.00003 0.00002 0.00005 0.00000 0.00006 0.00018 -0.00026 0.00007 -0.00012 -0.00002 0.00011 -0.00002 0.00002 0.00004 -0.00003 0.00014 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00011 -0.00003 -0.00011 0.00001 0.00008 0.00000 0.00001 0.00008 -0.00004 -0.00013 0.00015 -0.00010 -0.00021 0.00044 0.00000 -0.00019 0.00007 -0.00012 -0.00013 0.00015 0.00016 -0.00002 -0.00003 0.00008 0.00012 -0.00022 -0.00007 0.00009 -0.00001 -0.00019 0.00037 -0.00020 0.00001 -0.00013 0.00007 0.00006 0.00005 -0.00006 0.00019 -0.00013 -0.00006 0.00004 -0.00015 0.00012 -0.00002 0.00001 0.00000 -0.00005 -0.00005 0.00009 0.00009 -0.00003 -0.00006 -0.00006 0.00005 0.00001 0.00189 0.00171 0.00193 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-0.00017 -0.00009 0.00029 -0.00022 -0.00003 -0.00021 0.00008 0.00015 0.00006 -0.00006 0.00019 -0.00014 -0.00006 0.00005 -0.00019 0.00015 -0.00014 0.00004 0.00010 -0.00003 -0.00007 0.00010 0.00009 -0.00005 -0.00004 -0.00008 0.00006 0.00002 0.00105 0.00078 0.00113 0.00003 0.00016 -0.00053 -0.00040 -0.00251 -0.00264 -0.00260 -0.00232 -0.00245 -0.00241 -0.00222 -0.00235 -0.00231 -0.00066 -0.00081 -0.00052 -0.00080 -0.00095 -0.00066 -0.00114 -0.00129 -0.00100 0.00078 0.00135 0.00069 0.00127 0.00101 0.00159 -0.00042 -0.00046 -0.00030 -0.00046 -0.00050 -0.00034 -0.00040 -0.00044 -0.00029 0.00024 0.00011 0.00058 0.00044 0.00038 0.00025 0.00069 0.00087 0.00014 0.00032 -0.00072 -0.00049 -0.00016 0.00008 -0.00005 -0.00008 -0.00023 -0.00026 0.00009 -0.00009 -0.00015 -0.00033 -0.00002 -0.00007 0.00000 -0.00004 0.00001 0.00005 0.00018 0.00023 2.83135 1.87250 2.39661 2.60521 1.92650 1.93970 2.94930 2.94527 2.90052 2.91346 2.09199 2.10120 2.91186 2.09727 2.08382 2.68036 2.67717 2.08795 2.08774 2.08505 2.66843 2.07074 2.67056 2.06580 2.67176 2.07053 2.67079 2.07122 2.07066 1.88667 2.06905 2.08312 2.12350 1.90125 1.89470 1.85455 1.90342 1.93873 1.96923 2.00339 1.88260 1.88715 1.91236 1.91852 1.85360 2.04679 1.88934 1.92643 1.88759 1.85024 1.85411 2.09488 2.11329 2.07418 1.92577 1.94313 1.94012 1.88717 1.88762 1.87797 2.10505 2.10308 2.07495 2.10393 2.07456 2.10469 2.15190 2.11532 2.01525 2.09921 2.08788 2.09606 2.10033 2.08826 2.09460 2.08367 2.09854 2.10097 -0.80552 1.26513 -2.89547 -0.06718 3.11465 -3.07960 0.10224 -1.00936 3.13677 1.13912 -3.07454 1.07159 -0.92605 1.02758 -1.10948 -3.10712 1.13520 -1.00492 -3.02740 -3.07871 1.06436 -0.95811 -0.91556 -3.05568 1.20503 -2.87036 0.31577 1.34746 -1.74959 -0.79610 2.39003 3.08188 0.98635 -1.10717 -1.08040 3.10726 1.01373 0.95029 -1.14523 3.04443 2.48809 -0.69282 -1.65408 1.44819 0.32837 -2.85255 -3.09885 0.05860 -0.00081 -3.12654 3.10152 -0.04639 0.00395 3.13922 -0.00125 -3.13393 3.12474 -0.00794 -0.00506 3.13709 -3.14023 0.00193 0.00018 -3.13723 3.13282 -0.00459 0.00295 3.14036 -3.13921 -0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000045 0.006339 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.811643e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 4 24 11 11 28 29 5 6 7 8 15 16 11 17 18 9 10 19 20 21 12 22 13 23 14 25 14 26 27 1.4984 0.9909 1.2682 1.3786 1.0195 1.0264 1.5606 1.5587 1.5349 1.5419 1.107 1.1118 1.5409 1.1098 1.1027 1.4184 1.4166 1.1049 1.1048 1.1034 1.4121 1.0958 1.4133 1.0932 1.4139 1.0957 1.4133 1.096 1.0957 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 4 11 11 28 1 1 1 5 5 6 4 4 4 8 8 15 4 4 4 11 11 17 4 4 9 5 5 5 19 19 20 7 7 12 7 7 13 2 2 3 9 9 14 10 10 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 28 29 29 5 6 7 6 7 7 8 15 16 15 16 16 11 17 18 17 18 18 9 10 10 19 20 21 20 21 21 12 22 22 13 23 23 3 6 6 14 25 25 14 26 26 13 27 27 108.0961 118.5552 119.346 121.6646 108.9334 108.5617 106.2381 109.0692 111.0946 112.8199 114.7892 107.8717 108.1224 109.5589 109.927 106.2043 117.2551 108.2402 110.397 108.1607 106.0019 106.2425 120.0324 121.0662 118.8545 110.3402 111.3448 111.1557 108.1179 108.1493 107.6027 120.5995 120.5054 118.8892 120.5434 118.8744 120.5811 123.3027 121.1969 115.4598 120.2776 119.6309 120.0895 120.3348 119.6511 120.0142 119.3896 120.2343 120.3756 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 24 28 28 29 29 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 4 4 10 10 4 4 9 9 7 7 22 22 7 7 23 23 9 9 25 25 10 10 26 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 7 2 6 2 6 8 15 16 8 15 16 8 15 16 11 17 18 11 17 18 11 17 18 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 -46.213 72.4421 -165.9626 -3.8508 178.4473 -176.4176 5.8804 -57.6883 179.875 65.4157 -176.025 61.5384 -52.9209 59.003 -63.4337 -177.893 65.0797 -57.5311 -173.4275 -176.3509 61.0383 -54.8581 -52.3923 -175.0031 69.1005 -164.5041 18.0148 77.1642 -100.3169 -45.6712 136.8477 176.6025 56.5399 -63.419 -61.8764 178.0611 58.1021 54.4708 -65.5917 174.4493 142.5434 -39.7019 -94.805 82.9497 18.7922 -163.4531 -177.5907 3.3077 -0.054 -179.1557 177.7453 -2.63 0.2351 179.8598 -0.0688 -179.5564 179.0472 -0.4404 -0.295 179.7474 -179.9133 0.1292 0.012 -179.7462 179.4972 -0.261 0.1687 179.9265 -179.8739 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903543 0.000000 4.226223 2.296280 0.000000 1.434441 2.899613 3.806418 0.000000 2.405338 4.419747 4.931938 1.553422 0.000000 2.401735 2.436335 2.411007 1.550225 2.522754 0.000000 2.442680 3.050154 4.365903 1.530359 2.537771 2.553519 0.000000 2.927014 5.407719 6.307342 2.588523 1.526932 3.915857 3.103011 0.000000 3.713161 3.848564 4.691036 2.500226 3.066633 3.075178 1.375915 3.719172 0.000000 2.704342 3.219513 5.084298 2.500320 3.570374 3.595761 1.375985 3.708382 2.416061 0.000000 2.964925 1.227166 1.379233 2.593546 3.922170 1.523478 3.111824 5.166548 3.690347 3.754035 0.000000 4.823707 4.641552 5.664692 3.781978 4.358101 4.373356 2.382478 4.734999 1.394824 2.789766 4.714865 0.000000 4.098127 4.134946 5.994380 3.782075 4.726180 4.753842 2.382538 4.726604 2.789741 1.394882 4.764862 2.415961 0.000000 4.977152 4.763114 6.249097 4.281302 5.045661 5.069185 2.750943 5.164717 2.415805 2.416077 5.174177 1.394636 1.395026 0.000000 3.370503 4.889665 5.100343 2.202709 1.096339 2.798261 2.806537 2.150100 2.808108 4.034385 4.249365 4.069470 4.995152 5.009242 0.000000 2.651234 4.756672 4.959984 2.172572 1.098313 2.689181 3.479089 2.120986 4.056867 4.462160 4.118915 5.395042 5.706110 6.095616 1.756676 0.000000 2.626231 3.081555 2.630277 2.174914 2.721170 1.098985 3.493879 4.123564 4.081331 4.471542 2.109138 5.421158 5.720708 6.117415 3.105306 2.422941 0.000000 3.366089 3.149512 2.615877 2.198418 2.776718 1.096892 2.836715 4.244762 2.835929 4.076653 2.134566 4.109573 5.046279 5.059501 2.603577 3.029029 1.766357 0.000000 3.900747 6.397985 7.082846 3.524398 2.159822 4.676880 4.095853 1.094984 4.510263 4.771338 6.040720 5.498267 5.714451 6.032144 2.465471 2.424395 4.740448 4.875722 0.000000 2.613311 5.395297 6.507669 2.846024 2.180183 4.221360 3.481649 1.094254 4.392603 3.770587 5.308707 5.374005 4.878858 5.579820 3.072241 2.486715 4.318171 4.785388 1.767724 0.000000 3.365882 5.550306 6.654440 2.892564 2.181306 4.322926 2.826326 1.093957 3.283516 3.267275 5.447866 4.044179 4.031082 4.369138 2.516469 3.051876 4.765882 4.555478 1.766162 1.775728 0.000000 4.120175 4.269616 4.572152 2.725798 2.948538 2.942933 2.162205 3.853052 1.084806 3.406561 3.794332 2.140897 3.874395 3.391053 2.352370 3.815218 3.842510 2.355625 4.459263 4.679677 3.596888 0.000000 2.342394 3.217235 5.282065 2.740910 3.843204 3.870239 2.170851 3.844568 3.411888 1.084565 3.916923 3.873854 2.131327 3.385033 4.542349 4.567292 4.568634 4.581693 4.930535 3.591821 3.576758 4.323705 0.000000 0.972501 3.368472 4.279998 1.968081 2.534161 2.536815 3.279492 3.149616 4.443356 3.673344 3.209326 5.650964 5.067952 5.907963 3.540315 2.352621 2.330870 3.531823 3.947776 2.753826 3.843824 4.671855 3.281249 0.000000 5.804307 5.486826 6.223121 4.652804 5.063189 5.074369 3.370302 5.477808 2.154168 3.875852 5.441287 1.086086 3.400108 2.153749 4.569770 6.074391 6.103866 4.604795 6.111418 6.228943 4.772633 2.461795 4.959899 6.582031 0.000000 4.709631 4.711897 6.750496 4.653265 5.620082 5.650633 3.370601 5.465050 3.875871 2.154555 5.518625 3.399960 1.086130 2.153938 5.983990 6.560751 6.572531 6.038276 6.454611 5.456473 4.752940 4.960508 2.447833 5.675696 4.296675 0.000000 6.030123 5.668968 7.149085 5.367289 6.093743 6.118310 3.836931 6.129475 3.399970 3.400152 6.138798 2.153873 2.154079 1.085988 6.004676 7.156368 7.179415 6.057600 6.949513 6.542691 5.257269 4.284917 4.276435 6.971647 2.480522 2.480404 0.000000 4.946619 2.581397 1.014510 4.664958 5.885112 3.366936 5.082661 7.213438 5.412556 5.627828 2.090496 6.238737 6.426352 6.702400 6.079893 5.931375 3.587602 3.587755 8.030981 7.355330 7.516810 5.379729 5.771433 5.030564 6.778891 7.084173 7.524918 0.000000 4.669941 3.207966 1.015013 4.095179 4.951308 2.558745 4.802627 6.421944 4.973153 5.710944 2.104712 6.032004 6.653362 6.793467 4.981261 4.851188 2.540231 2.479686 7.072995 6.718149 6.850063 4.631829 5.974308 4.592467 6.485601 7.489149 7.709199 1.728001 0.000000 0.8395705 0.6002385 0.4530803 -9.90780 -9.89547 -9.89303 -9.89018 -9.88955 -9.88692 -9.88472 -9.87805 -9.87112 -0.95922 -0.94186 -0.82904 -0.77887 -0.72654 -0.67976 -0.66876 -0.66742 -0.59619 -0.55417 -0.53581 -0.53463 -0.50754 -0.48744 -0.46147 -0.43404 -0.42364 -0.41403 -0.39849 -0.39558 -0.38903 -0.38251 -0.36147 -0.35751 -0.34090 -0.32474 -0.31776 -0.31675 -0.30601 -0.30132 -0.29454 -0.27966 -0.26049 -0.23120 -0.21954 -0.21248 -0.21108 -0.18890 -0.02202 -0.01727 -0.00811 0.04291 0.05532 0.09491 0.09795 0.10496 0.11462 0.12088 0.12296 0.13689 0.14890 0.15627 0.16088 0.16714 0.17811 0.17987 0.18570 0.19012 0.19235 0.19644 0.20750 0.22108 0.23433 0.24244 0.24863 0.25204 0.26443 0.27793 0.28245 0.29371 0.29768 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-0.03333 -0.22151 -0.14471 -0.16715 0.01655 0.05128 0.01628 -0.07449 -0.09118 0.09268 0.10356 -0.17641 -0.30086 0.52571 0.32993 -0.11379 -0.04332 -0.18006 -0.01466 -0.02546 0.03451 0.03073 0.00345 -0.00403 -0.00851 0.00997 0.02390 0.00181 0.00004 -0.00680 -0.02061 -0.00639 0.00436 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85947 0.93871 0.92951 1.13512 1.25801 1.07548 0.32916 0.43757 0.34595 1.13246 0.85922 0.97388 0.84052 1.14267 1.21487 1.04506 0.36136 0.37701 0.24649 1.15913 0.83127 0.82494 0.72799 1.06097 1.03539 1.05264 0.33564 0.28694 0.31097 1.17443 0.81384 0.74041 0.52839 0.88911 0.89840 0.73481 0.08130 0.01668 -0.04202 1.17429 0.81412 0.72678 0.61688 0.90047 0.86293 0.90659 0.11723 0.10373 0.20126 1.17424 0.81404 0.72571 0.65671 0.89527 0.88604 0.91593 0.19524 0.12938 0.23556 1.17431 0.81384 0.75556 0.38165 0.86200 0.81973 0.94749 -0.04387 0.08207 -0.23718 1.17420 0.81432 0.72357 0.68106 0.90438 0.90094 0.92196 0.18840 0.19334 0.19504 1.17429 0.81400 0.74903 0.51170 0.89111 0.83121 0.93814 0.13534 0.20079 0.17455 1.17433 0.81397 0.75420 0.53864 0.87859 0.80452 0.96037 0.07426 0.15758 0.22303 1.17453 0.81410 0.79240 0.20160 0.79911 0.86805 0.82546 0.07505 0.13576 0.07077 1.17437 0.81408 0.75365 0.51870 0.87791 0.81105 0.93903 0.09124 0.18180 0.10722 1.17438 0.81408 0.75519 0.51403 0.88076 0.80708 0.93675 0.09318 0.17848 0.07971 1.17438 0.81413 0.75489 0.51763 0.88959 0.81745 0.92057 0.17483 0.21644 -0.03056 0.51901 0.27415 0.51978 0.29665 0.51440 0.25727 0.51471 0.24406 0.51539 0.27528 0.51235 0.26080 0.51372 0.24644 0.52350 0.24656 0.51498 0.19672 0.49942 0.16828 0.52190 0.25272 0.52150 0.24984 0.52120 0.25086 0.49136 0.17919 0.49759 0.19059 -3.2102 1.4199 3.8933 5.2421 -66.6322 -81.7470 -81.3639 -2.7122 -7.6675 -3.8331 9.9488 -5.1660 -4.7828 -2.7122 -7.6675 -3.8331 -49.1773 -16.2689 0.3925 -17.5568 -37.3459 14.5477 5.7287 -7.3755 1.1923 14.3660 -1620.6346 -1257.3153 -491.3605 40.3699 -57.2487 31.6403 -11.4456 -1.9162 -5.9115 -418.7916 -353.0834 -306.4536 -42.9440 1.7920 -17.0809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383702 0.000000 2.816227 2.329958 0.000000 1.498411 3.736461 2.987121 0.000000 2.489587 4.925429 4.483277 1.560562 0.000000 2.482301 2.450977 2.470078 1.558722 2.540551 0.000000 2.426376 4.013840 3.321780 1.534874 2.552518 2.577054 0.000000 3.016740 6.282468 5.501319 2.613499 1.541853 3.952494 3.091923 0.000000 3.752090 3.926810 4.002634 2.558710 3.272545 3.037272 1.418422 3.941093 0.000000 2.725879 5.032782 3.819339 2.570317 3.495709 3.784092 1.416585 3.483043 2.440896 0.000000 3.125632 1.268208 1.378577 2.646499 3.972526 1.540925 3.112939 5.248774 3.435502 4.070199 0.000000 4.868749 4.885087 4.947160 3.861549 4.528214 4.401308 2.458637 4.899097 1.412055 2.820945 4.549566 0.000000 4.130197 5.809661 4.798052 3.869687 4.693705 4.946018 2.457418 4.541302 2.819431 1.413280 5.044525 2.440841 0.000000 5.026802 5.753387 5.295560 4.381145 5.122756 5.202873 2.846958 5.159090 2.450770 2.451983 5.252928 1.413905 1.413271 0.000000 3.435258 4.918281 4.966471 2.172848 1.107046 2.758057 2.797682 2.178467 3.008076 3.940706 4.193477 4.229794 4.938490 5.063093 0.000000 2.757492 5.120037 4.714657 2.179671 1.111849 2.691675 3.498202 2.186793 4.236207 4.430826 4.182237 5.556811 5.708166 6.187929 1.774469 0.000000 2.683319 2.991831 2.913198 2.178107 2.759995 1.109793 3.512878 4.184740 4.098811 4.617778 2.161507 5.482896 5.880986 6.249022 3.119409 2.442831 0.000000 3.443741 2.526311 3.338214 2.200817 2.739590 1.102684 2.910242 4.222533 2.869283 4.283882 2.127715 4.216411 5.281682 5.261882 2.497085 2.951024 1.769782 0.000000 3.998745 7.103616 6.484404 3.559279 2.186875 4.724228 4.109661 1.104898 4.786609 4.549772 6.129082 5.713676 5.519638 6.041523 2.533110 2.493922 4.817307 4.853819 0.000000 2.678203 6.583306 5.424664 2.865236 2.199518 4.271466 3.431421 1.104785 4.548569 3.499651 5.432605 5.475617 4.643507 5.521872 3.106439 2.580396 4.389855 4.783122 1.789006 0.000000 3.447136 6.465880 5.714813 2.914132 2.196054 4.341230 2.804860 1.103357 3.494029 2.983957 5.488871 4.192503 3.780730 4.321278 2.520282 3.109709 4.811920 4.524871 1.788206 1.781915 0.000000 4.166212 3.543604 4.197355 2.770448 3.282075 2.770810 2.188739 4.248934 1.095768 3.440870 3.288195 2.165559 3.914960 3.435027 2.742845 4.093880 3.782614 2.223908 4.951598 4.987490 3.982305 0.000000 2.314757 5.485443 3.869427 2.760237 3.638302 4.070224 2.167339 3.432613 3.427799 1.093184 4.378365 3.914097 2.182762 3.445172 4.340386 4.414000 4.703844 4.772278 4.507555 3.103140 3.132449 4.341451 0.000000 0.990851 4.793077 3.340105 2.036997 2.547500 2.744393 3.278504 3.095344 4.533405 3.665560 3.561946 5.733969 5.076293 5.964445 3.577379 2.406150 2.534052 3.697285 3.896814 2.650829 3.796396 4.796646 3.181689 0.000000 5.854270 5.242229 5.702875 4.731219 5.289565 5.054596 3.447172 5.735752 2.173535 3.916578 5.148346 1.095674 3.436309 2.180137 4.802670 6.283762 6.136460 4.665776 6.448103 6.415530 5.025054 2.483172 5.009704 6.683284 0.000000 4.738566 6.718150 5.475511 4.743932 5.539704 5.885259 3.446408 5.182885 3.915454 2.175158 5.916045 3.436261 1.096042 2.179061 5.883989 6.520424 6.762758 6.308827 6.137048 5.113584 4.402150 5.010986 2.511703 5.658796 4.345699 0.000000 6.086738 6.628347 6.236091 5.476847 6.177848 6.264512 3.942700 6.125429 3.444076 3.446188 6.227741 2.181750 2.182689 1.095747 6.067912 7.255899 7.324104 6.276641 6.956617 6.483413 5.212809 4.337421 4.353562 7.032189 2.514977 2.515613 0.000000 3.739061 2.568321 1.019464 3.966657 5.484387 3.408888 4.094928 6.465972 4.641736 4.429995 2.069630 5.395289 5.211599 5.655100 5.930157 5.733128 3.840116 4.168826 7.470824 6.359244 6.612644 4.862132 4.490739 4.272750 6.082218 5.794932 6.490576 0.000000 1.992207 3.234623 1.026436 2.601608 4.065861 2.594559 3.033538 4.880102 4.036847 3.302806 2.083507 5.000401 4.427433 5.169714 4.739505 4.306815 2.947219 3.614160 5.889774 4.645664 5.128481 4.401032 3.110064 2.562324 5.890776 5.012154 6.146214 1.786477 0.000000 0.7966855 0.6059855 0.4520118 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= 167 167 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6225 LenP2D= 21345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.65D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.179762897240 -632.110909395430 0.068853501810 -632.391687413085 -0.280778017655 -632.419909676216 -0.028222263131 -632.537072928929 -0.117163252713 -632.542248992836 -0.005176063907 -632.542847849695 -0.000598856859 -632.542904580980 -0.000056731286 -632.542910096504 -0.000005515524 -632.542912952407 -0.000002855903 -632.542913154319 -0.000000201912 -632.542913189758 -0.000000035439 -632.542913397920 -0.000000208161 -632.542913416778 -0.000000018858 -632.542913417828 -0.000000001050 -632.542913417920 -0.000000000092 -632.542913417941 -0.000000000020 -632.542913418 17 6.302456046699e+02 -3.315633279590e+03 1.133275769627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26299425e+00 5.58615444e-01 1.53174561e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014461566 -0.005920554 -0.025906755 0.017091948 -0.024157101 -0.036036611 -0.012373146 -0.006513670 0.008102002 -0.006500162 0.002978499 0.021122119 0.001322272 0.002761658 0.001810017 0.003656405 0.000922627 0.004354888 -0.044906436 0.027505847 -0.012105248 0.003720504 0.000754018 0.000483599 0.010874020 -0.007614794 0.018903117 0.016082053 -0.008009566 -0.022948208 -0.008186223 0.015995241 0.023035041 0.005372149 -0.003745467 0.012258161 0.006605392 -0.002981909 -0.008108916 0.011778863 -0.007809549 0.000106845 0.001171334 -0.003063851 0.006689833 -0.010221213 0.001028501 0.001528246 -0.004255680 0.007631115 0.001940237 0.001669819 0.001276608 0.006693948 0.000685701 0.006476747 0.003290493 -0.000692362 -0.000704503 -0.006361103 0.005973851 -0.002999400 -0.001125957 -0.004790446 0.003132336 0.005279842 -0.008628456 0.003856993 -0.000196588 -0.012698782 0.008909755 -0.002054851 0.002885827 -0.002028250 0.006032163 0.003005440 -0.002134443 -0.005626832 0.005848199 -0.003995813 0.000568481 0.001110987 -0.004258922 -0.004796812 -0.000063426 0.002707846 0.003068850 0.044906436 0.011042151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.569396661310 -632.569495188016 -0.000098526706 -632.569494363278 0.000000824738 -632.569504427317 -0.000010064039 -632.569503877094 0.000000550223 -632.569504723295 -0.000000846201 -632.569504743981 -0.000000020687 -632.569504758524 -0.000000014542 -632.569504759397 -0.000000000873 -632.569504759465 -0.000000000068 -632.569504759478 -0.000000000013 -632.569504759 11 6.293653539973e+02 -3.295545625822e+03 1.123369008038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784583 -18.718803 -14.002138 -9.993781 -9.982588 -9.917603 -9.913657 -9.911395 -9.906773 -9.906451 -9.906211 -9.905895 -9.901909 -9.889903 -0.951411 -0.929310 -0.811431 -0.780563 -0.737139 -0.684145 -0.675098 -0.669845 -0.600677 -0.565476 -0.545220 -0.523874 -0.515583 -0.480928 -0.467994 -0.444380 -0.426742 -0.420120 -0.403156 -0.401434 -0.388974 -0.373790 -0.369538 -0.361139 -0.344443 -0.335409 -0.325616 -0.322080 -0.318996 -0.309226 -0.304398 -0.296865 -0.284840 -0.248662 -0.226298 -0.222632 -0.213007 -0.188540 -0.040565 -0.037968 -0.010925 0.021453 0.070608 0.083172 0.090371 0.094720 0.103300 0.106417 0.121060 0.128965 0.135357 0.142085 0.149005 0.153761 0.162562 0.166956 0.173320 0.178228 0.185431 0.189325 0.194454 0.203479 0.216858 0.230056 0.234936 0.249347 0.261041 0.262827 0.275376 0.279473 0.285130 0.295641 0.318766 0.319093 0.329601 0.334721 0.350128 0.354186 0.365025 0.369805 0.380677 0.389404 0.404413 0.409741 0.418111 0.422095 0.427344 0.451104 0.454003 0.457762 0.470833 0.492324 0.504803 0.509018 0.519265 0.528805 0.560107 0.582959 0.593203 0.603601 0.618065 0.623192 0.627480 0.645301 0.669677 0.685376 0.730755 0.763647 0.790138 0.817035 0.821838 0.833429 0.859153 0.890130 0.905617 0.918505 0.925605 0.938472 0.958415 0.980092 0.991347 1.023928 1.035640 1.052378 1.057684 1.065605 1.094958 1.107590 1.148998 1.150460 1.165162 1.188508 1.206546 1.219649 1.283622 1.321755 1.342844 1.387082 1.403449 1.518580 1.710768 1.748108 22.316010 22.456745 22.532057 22.559461 22.583014 22.621899 22.638497 22.655888 22.675615 22.688681 22.782384 31.469559 41.525741 41.577322 29.117895 29.117770 22.045502 15.958657 15.960839 15.954410 15.957200 15.954764 15.955193 15.954672 15.955923 15.956275 15.954473 15.957124 2.475267 2.507506 2.143555 1.514396 1.535130 1.440466 1.590263 1.587265 1.573662 1.389423 1.456677 1.668377 1.547292 1.376347 1.109751 1.546738 1.267341 1.171832 1.130551 1.241011 1.405294 1.302410 1.385193 1.327167 1.750499 1.397707 1.672946 1.331032 1.185560 1.393852 1.356270 1.443880 1.694113 2.212737 1.175661 1.334496 1.888814 2.351500 1.421194 1.416150 2.086892 1.502914 1.827509 1.254803 1.567954 1.272096 1.355703 1.171044 1.236498 1.319674 1.276903 1.164582 1.224831 1.548284 1.476470 1.005733 1.352528 1.286479 1.395891 1.346007 1.244533 1.359635 1.477323 1.280587 1.502742 1.209801 1.328222 1.318031 1.306441 1.543538 1.370142 1.534418 1.421526 1.427866 1.730003 2.069013 1.529737 1.897074 2.067200 1.702032 2.510124 1.567671 1.971062 1.683697 1.868072 1.934850 1.910876 2.018661 2.242466 1.999956 2.076905 2.150413 2.700709 2.598085 2.108350 1.964083 2.081669 1.939134 2.220265 2.140026 2.970209 1.991248 2.067993 2.512686 1.930280 2.276187 2.852604 2.474687 2.585485 2.591093 2.672185 2.781120 3.029702 3.065704 2.885282 2.998720 2.875096 2.998694 3.022099 2.893382 2.958256 2.865431 3.008607 2.835074 2.849773 2.828845 2.655218 2.682608 2.697166 2.678211 2.706291 2.625134 2.910089 2.727039 2.969947 2.844741 3.244889 2.859533 2.864162 2.972637 5.143261 5.095612 57.410505 57.405345 57.411129 57.406625 57.406397 57.406248 57.388362 57.376646 57.393894 57.396922 57.382612 80.075211 105.846246 105.843992 6.293653539973D+02 PT5474.800S 2017-05-30T09:46:57.000+02:00 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 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.441245 -0.193529 -0.625868 0.164649 -0.424284 -0.628119 0.444392 -0.697214 -0.420157 -0.379496 0.243167 -0.269059 -0.233654 -0.249346 0.206833 0.183569 0.228328 0.241228 0.209332 0.226841 0.239843 0.229943 0.288300 0.332298 0.225377 0.228662 0.227933 0.329450 0.311824 0.00000 -9.91760 -9.91366 -9.91140 -9.90677 -9.90645 -9.90621 -9.90590 -9.90191 -9.88990 -0.95141 -0.92931 -0.81143 -0.78056 -0.73714 -0.68415 -0.67510 -0.66984 -0.60068 -0.56548 -0.54522 -0.52387 -0.51558 -0.48093 -0.46799 -0.44438 -0.42674 -0.42012 -0.40316 -0.40143 -0.38897 -0.37379 -0.36954 -0.36114 -0.34444 -0.33541 -0.32562 -0.32208 -0.31900 -0.30923 -0.30440 -0.29687 -0.28484 -0.24866 -0.22630 -0.22263 -0.21301 -0.18854 -0.04056 -0.03797 -0.01093 0.02145 0.07061 0.08317 0.09037 0.09472 0.10330 0.10642 0.12106 0.12897 0.13536 0.14209 0.14900 0.15376 0.16256 0.16696 0.17332 0.17823 0.18543 0.18932 0.19445 0.20348 0.21686 0.23006 0.23494 0.24935 0.26104 0.26283 0.27538 0.27947 0.28513 0.29564 0.31877 0.31909 0.32960 0.33472 0.35013 0.35419 0.36503 0.36981 0.38068 0.38940 0.40441 0.40974 0.41811 0.42209 0.42734 0.45110 0.45400 0.45776 0.47083 0.49232 0.50480 0.50902 0.51927 0.52880 0.56011 0.58296 0.59320 0.60360 0.61807 0.62319 0.62748 0.64530 0.66968 0.68538 0.73075 0.76365 0.79014 0.81704 0.82184 0.83343 0.85915 0.89013 0.90562 0.91851 0.92561 0.93847 0.95842 0.98009 0.99135 1.02393 1.03564 1.05238 1.05768 1.06561 1.09496 1.10759 1.14900 1.15046 1.16516 1.18851 1.20655 1.21965 1.28362 1.32175 1.34284 1.38708 1.40345 1.51858 1.71077 1.74811 22.31601 22.45674 22.53206 22.55946 22.58301 22.62190 22.63850 22.65589 22.67561 22.68868 22.78238 31.46956 41.52574 41.57732 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78458 -18.71880 -14.00214 -9.99378 -9.98259 -9.91760 -9.91366 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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 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85946 0.93827 0.94459 1.15517 1.18967 1.09309 0.38715 0.41539 0.38931 1.13252 0.85920 0.97270 0.85424 1.05206 1.17641 1.14920 0.39166 0.34777 0.33638 1.15915 0.83125 0.82848 0.72708 1.14982 1.01461 0.97437 0.51061 0.23717 0.17574 1.17453 0.81382 0.74027 0.55072 0.85631 0.90579 0.72272 0.06596 0.05426 -0.01324 1.17432 0.81416 0.72438 0.63266 0.90316 0.84775 0.90210 0.12944 0.08977 0.18314 1.17427 0.81409 0.72514 0.65850 0.89065 0.87634 0.91468 0.19008 0.09697 0.18059 1.17438 0.81391 0.75124 0.44630 0.85495 0.80860 0.92537 -0.03429 0.08755 -0.22162 1.17423 0.81435 0.72222 0.69543 0.90588 0.90438 0.90013 0.19677 0.20048 0.17466 1.17437 0.81403 0.75058 0.55134 0.87927 0.80885 0.93049 0.09791 0.19284 0.19006 1.17438 0.81402 0.75170 0.55855 0.87498 0.80764 0.93211 0.10245 0.18892 0.18086 1.17460 0.81409 0.79160 0.24958 0.73624 0.88227 0.84090 0.15575 0.12603 0.03274 1.17441 0.81412 0.75497 0.53228 0.87241 0.80336 0.92872 0.09774 0.19945 0.06519 1.17442 0.81413 0.75434 0.52806 0.87131 0.80014 0.93229 0.07751 0.16896 0.10814 1.17442 0.81416 0.75521 0.53747 0.88549 0.80783 0.90924 0.16898 0.21120 -0.02349 0.51227 0.26590 0.51317 0.29531 0.50825 0.26464 0.50854 0.26214 0.51038 0.27335 0.50938 0.27817 0.50948 0.24664 0.51700 0.25051 0.51277 0.21173 0.48611 0.16535 0.51599 0.25666 0.51625 0.25890 0.51589 0.25572 0.49019 0.18618 0.47465 0.16374 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.504453 -0.272152 -0.608275 0.128854 -0.400872 -0.521307 0.393603 -0.688527 -0.389736 -0.385618 0.196204 -0.242657 -0.229296 -0.240517 0.221832 0.191518 0.227114 0.229318 0.216273 0.212446 0.243879 0.232500 0.275497 0.348541 0.227351 0.224848 0.228389 0.323630 0.361615 0.00000 2.29119668e-01 1.41122523e+00 -9.30167117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5824 3.5870 -2.3642 4.3353 -81.6931 -83.5158 -85.5177 -12.1421 9.2253 9.4128 1.8824 0.0597 -1.9422 -12.1421 9.2253 9.4128 38.5452 9.4272 -71.9719 9.3563 3.6613 -47.3165 32.6642 10.8196 -39.0193 -22.7930 -1708.1745 -1283.2585 -677.9794 -95.6886 214.4944 0.8175 106.2927 195.9771 96.8837 -472.3636 -421.7373 -360.8272 73.4984 117.1376 -49.5904 0 -632.5695048 6.197E-9 6.249E-5 1.3995462,0.044413,-1.4439593,-9.0273872,6.8588142,6.9981505 C01 [X(C11H15N1O2)] 0.2291197 1.4112252 -0.9301671 @ -0.000077225 -0.000050300 0.000121846 -0.000010630 -0.000072701 -0.000030480 0.000009900 -0.000045503 -0.000047870 -0.000018195 -0.000132911 0.000026603 0.000034905 0.000079749 -0.000030467 0.000040048 0.000054206 -0.000202941 -0.000123325 0.000103369 -0.000038995 -0.000019966 0.000005475 0.000055703 0.000116395 -0.000035909 -0.000084811 0.000299538 -0.000117592 -0.000085989 -0.000050688 0.000039851 0.000071113 0.000005863 0.000004527 -0.000024949 -0.000105768 0.000103956 0.000045231 -0.000003750 -0.000011603 0.000053747 -0.000000827 -0.000044210 0.000001827 -0.000023013 0.000041162 0.000000984 0.000004759 -0.000002060 0.000031396 0.000040836 0.000033058 0.000023572 -0.000002857 -0.000007028 0.000022109 0.000006205 -0.000034840 -0.000004205 -0.000000180 -0.000038016 -0.000004829 -0.000030833 0.000000242 0.000026785 -0.000044337 0.000000031 0.000047709 -0.000023226 0.000066352 -0.000017267 -0.000006252 0.000003041 0.000010536 -0.000012703 -0.000002061 -0.000011434 0.000002069 -0.000007609 -0.000004803 -0.000037878 0.000005700 0.000045205 0.000031136 0.000061626 0.000004676 178.12319999999994 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000064814 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31739.inp" -scrdir="/scratch/" chk=000064814-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000064814 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000082 0.071183 0.021854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.429466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.2417579775 170 396 170 52 52 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383701 0.000000 2.816227 2.329957 0.000000 1.498411 3.736460 2.987120 0.000000 2.489587 4.925429 4.483277 1.560563 0.000000 2.482302 2.450977 2.470078 1.558722 2.540551 0.000000 2.426376 4.013840 3.321780 1.534875 2.552518 2.577054 0.000000 3.016740 6.282468 5.501318 2.613500 1.541853 3.952494 3.091923 0.000000 3.752090 3.926810 4.002634 2.558709 3.272545 3.037272 1.418422 3.941093 0.000000 2.725879 5.032781 3.819338 2.570317 3.495710 3.784092 1.416585 3.483043 2.440896 0.000000 3.125632 1.268208 1.378576 2.646498 3.972526 1.540925 3.112940 5.248773 3.435503 4.070199 0.000000 4.868750 4.885087 4.947160 3.861549 4.528214 4.401309 2.458638 4.899097 1.412055 2.820946 4.549567 0.000000 4.130197 5.809660 4.798052 3.869687 4.693705 4.946018 2.457418 4.541302 2.819431 1.413280 5.044524 2.440841 0.000000 5.026803 5.753387 5.295560 4.381146 5.122757 5.202874 2.846958 5.159090 2.450770 2.451984 5.252929 1.413905 1.413271 0.000000 3.435258 4.918281 4.966470 2.172848 1.107046 2.758058 2.797682 2.178467 3.008076 3.940706 4.193477 4.229794 4.938490 5.063093 0.000000 2.757491 5.120036 4.714656 2.179671 1.111848 2.691675 3.498202 2.186793 4.236207 4.430826 4.182236 5.556811 5.708166 6.187929 1.774468 0.000000 2.683319 2.991830 2.913197 2.178106 2.759995 1.109792 3.512878 4.184740 4.098811 4.617778 2.161507 5.482897 5.880985 6.249023 3.119408 2.442831 0.000000 3.443742 2.526311 3.338214 2.200816 2.739591 1.102684 2.910242 4.222533 2.869283 4.283882 2.127715 4.216411 5.281681 5.261882 2.497085 2.951024 1.769782 0.000000 3.998744 7.103615 6.484403 3.559279 2.186874 4.724228 4.109661 1.104898 4.786609 4.549773 6.129082 5.713676 5.519637 6.041523 2.533110 2.493922 4.817307 4.853818 0.000000 2.678203 6.583305 5.424663 2.865236 2.199518 4.271466 3.431421 1.104784 4.548569 3.499651 5.432605 5.475617 4.643507 5.521873 3.106439 2.580396 4.389855 4.783122 1.789006 0.000000 3.447136 6.465879 5.714812 2.914132 2.196054 4.341230 2.804859 1.103357 3.494028 2.983958 5.488871 4.192503 3.780729 4.321279 2.520282 3.109709 4.811920 4.524870 1.788205 1.781915 0.000000 4.166213 3.543604 4.197355 2.770448 3.282076 2.770811 2.188739 4.248935 1.095769 3.440870 3.288195 2.165559 3.914960 3.435027 2.742845 4.093880 3.782614 2.223908 4.951598 4.987490 3.982305 0.000000 2.314757 5.485443 3.869426 2.760237 3.638302 4.070224 2.167339 3.432612 3.427799 1.093184 4.378364 3.914098 2.182762 3.445173 4.340386 4.414000 4.703844 4.772278 4.507554 3.103140 3.132449 4.341452 0.000000 0.990851 4.793077 3.340105 2.036997 2.547500 2.744394 3.278505 3.095343 4.533405 3.665560 3.561946 5.733970 5.076293 5.964445 3.577379 2.406150 2.534053 3.697285 3.896814 2.650828 3.796396 4.796647 3.181688 0.000000 5.854271 5.242229 5.702875 4.731218 5.289565 5.054596 3.447172 5.735752 2.173535 3.916578 5.148347 1.095673 3.436309 2.180137 4.802670 6.283762 6.136459 4.665776 6.448103 6.415530 5.025053 2.483172 5.009705 6.683284 0.000000 4.738566 6.718149 5.475511 4.743931 5.539704 5.885259 3.446408 5.182884 3.915453 2.175158 5.916045 3.436261 1.096042 2.179061 5.883988 6.520424 6.762758 6.308826 6.137047 5.113584 4.402150 5.010985 2.511703 5.658795 4.345699 0.000000 6.086738 6.628346 6.236091 5.476847 6.177848 6.264512 3.942699 6.125429 3.444076 3.446188 6.227741 2.181749 2.182689 1.095746 6.067911 7.255899 7.324104 6.276640 6.956617 6.483413 5.212809 4.337420 4.353562 7.032188 2.514977 2.515613 0.000000 3.739061 2.568321 1.019464 3.966656 5.484387 3.408887 4.094928 6.465971 4.641736 4.429994 2.069630 5.395289 5.211598 5.655100 5.930156 5.733127 3.840115 4.168826 7.470823 6.359244 6.612643 4.862132 4.490738 4.272750 6.082218 5.794931 6.490576 0.000000 1.992207 3.234623 1.026436 2.601607 4.065861 2.594559 3.033539 4.880102 4.036848 3.302806 2.083507 5.000402 4.427433 5.169715 4.739505 4.306814 2.947219 3.614160 5.889773 4.645664 5.128480 4.401033 3.110065 2.562324 5.890777 5.012155 6.146214 1.786477 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:8,5,14,12,13,9,10,6,7,11,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.1/rA:29OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s7;s7;s2s3s6;s9;s10;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s10;s1;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7966855 0.6059855 0.4520118 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= 6555 NPrTT= 33235 LenC2= 6225 LenP2D= 21345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.65D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.246242313605 -632.220161445065 0.026080868540 -632.443002642958 -0.222841197893 -632.337983967644 0.105018675314 -632.536690680609 -0.198706712965 -632.568469900776 -0.031779220167 -632.569179828667 -0.000709927891 -632.569341501581 -0.000161672913 -632.569365385700 -0.000023884119 -632.569371355049 -0.000005969349 -632.569531428253 -0.000160073204 -632.569531749287 -0.000000321034 -632.569531653541 0.000000095745 -632.569531946944 -0.000000293402 -632.569531968098 -0.000000021155 -632.569531970012 -0.000000001914 -632.569531970084 -0.000000000073 -632.569531970087 -0.000000000002 -632.569531970 18 6.293653143745e+02 -3.295545561375e+03 1.123368957052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 1.79D+02 6.19D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 3.66D+01 1.38D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.08D-01 4.93D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 2.44D-05 5.31D-04. 52 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 4.64D-09 7.37D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 3.79D-13 5.57D-08. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 2.25D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.300 16.149 123.259 -9.437 9.071 121.046 214.834 39.670 202.394 -30.579 42.767 256.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461.900S 2017-05-30T09:53:45.000+02:00 -18.78458 -18.71881 -14.00214 -9.99379 -9.98259 -9.91759 -9.91365 -9.91140 -9.90677 -9.90644 -9.90622 -9.90590 -9.90191 -9.88990 -0.95141 -0.92932 -0.81144 -0.78057 -0.73714 -0.68414 -0.67510 -0.66984 -0.60067 -0.56547 -0.54522 -0.52388 -0.51558 -0.48093 -0.46801 -0.44438 -0.42675 -0.42012 -0.40315 -0.40143 -0.38897 -0.37379 -0.36954 -0.36114 -0.34444 -0.33540 -0.32562 -0.32208 -0.31899 -0.30923 -0.30440 -0.29686 -0.28484 -0.24866 -0.22630 -0.22263 -0.21301 -0.18855 -0.04056 -0.03796 -0.01093 0.02145 0.07061 0.08317 0.09037 0.09471 0.10330 0.10642 0.12106 0.12896 0.13536 0.14209 0.14901 0.15376 0.16256 0.16696 0.17333 0.17823 0.18543 0.18933 0.19445 0.20348 0.21686 0.23007 0.23492 0.24936 0.26103 0.26283 0.27537 0.27948 0.28513 0.29565 0.31877 0.31909 0.32963 0.33472 0.35013 0.35420 0.36502 0.36981 0.38068 0.38938 0.40441 0.40973 0.41810 0.42210 0.42735 0.45111 0.45401 0.45776 0.47084 0.49233 0.50480 0.50901 0.51927 0.52883 0.56012 0.58298 0.59320 0.60360 0.61807 0.62318 0.62748 0.64531 0.66965 0.68536 0.73074 0.76364 0.79015 0.81704 0.82185 0.83343 0.85916 0.89012 0.90563 0.91851 0.92561 0.93848 0.95841 0.98008 0.99136 1.02393 1.03565 1.05238 1.05766 1.06560 1.09496 1.10760 1.14902 1.15046 1.16516 1.18851 1.20657 1.21966 1.28363 1.32176 1.34283 1.38709 1.40345 1.51858 1.71073 1.74810 22.31601 22.45674 22.53205 22.55946 22.58302 22.62190 22.63850 22.65589 22.67562 22.68868 22.78238 31.46955 41.52574 41.57732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.504458 -0.272086 -0.608226 0.128808 -0.400773 -0.521311 0.393928 -0.688486 -0.389843 -0.385834 0.196024 -0.242675 -0.229316 -0.240553 0.221829 0.191504 0.227120 0.229327 0.216262 0.212435 0.243877 0.232461 0.275561 0.348541 0.227357 0.224863 0.228415 0.323635 0.361614 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 O O N C C C C C C C C C C C -0.155917 -0.272086 0.077023 0.128808 0.012559 -0.064864 0.393928 -0.015911 -0.157382 -0.110272 0.196024 -0.015317 -0.004453 -0.012138 0.00000 -5.08747342e-01 1.52709278e+00 5.63654769e-01 1.30299947e+02 1.61488291e+01 1.23259074e+02 -9.43736565e+00 9.07132721e+00 1.21045805e+02 -10.1941 -0.0003 0.0007 0.0009 7.4028 17.8198 33.9254 52.3022 71.3981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6646 52.1950 71.3795 88.8905 141.4530 146.9820 217.9777 230.1759 239.4863 307.1909 316.4525 332.3451 335.3408 363.8960 402.9878 427.3834 482.8085 498.0101 544.0338 549.9682 617.6503 624.2643 658.4288 707.0027 720.5096 753.5311 766.8785 784.9477 842.1233 849.0165 858.1443 922.8671 948.4254 960.7930 983.0876 990.7215 1000.3431 1021.4756 1031.7761 1062.7432 1079.2321 1092.4657 1109.2042 1126.5610 1162.9156 1173.4242 1181.4586 1195.4450 1246.5960 1293.7542 1319.3537 1327.5274 1350.6736 1365.0280 1380.7029 1393.6062 1434.9558 1443.2217 1461.5522 1472.5190 1485.6077 1488.1697 1580.1103 1592.2546 1614.7050 1639.0206 2954.0744 2981.5548 2990.4639 3028.1424 3079.9533 3083.3861 3094.8128 3124.5961 3132.5988 3145.7967 3161.4013 3175.9980 3420.9466 3562.0075 3630.0813 3.8417 7.5450 4.9307 2.6653 3.0228 2.2893 2.2711 1.7764 3.1504 3.7368 1.9584 2.9656 2.0410 2.9140 2.8600 3.8335 2.1237 2.8983 2.5109 2.8754 6.3869 1.9259 2.6524 1.8527 3.3260 1.2600 1.4201 1.6686 2.4516 4.0465 1.2690 1.4895 1.9366 2.1460 1.4010 5.6754 1.3195 3.1689 2.1608 2.1883 1.5797 1.5636 2.3840 2.0530 1.8145 1.0680 1.2461 1.1187 1.3164 1.5323 1.3478 1.4454 2.6709 2.0842 7.7250 1.2175 2.2097 1.0927 1.0904 1.0422 2.0855 1.0984 1.2918 6.0814 6.0761 5.5171 1.0653 1.0678 1.0362 1.0950 1.0928 1.0991 1.1000 1.0846 1.0882 1.0938 1.0983 1.0963 1.0523 1.0657 1.0984 0.0026 0.0121 0.0148 0.0124 0.0356 0.0291 0.0636 0.0555 0.1065 0.2078 0.1155 0.1930 0.1352 0.2274 0.2737 0.4126 0.2917 0.4235 0.4379 0.5124 1.4356 0.4422 0.6775 0.5456 1.0173 0.4215 0.4921 0.6057 1.0243 1.7186 0.5506 0.7474 1.0263 1.1672 0.7978 3.2821 0.7779 1.9481 1.3553 1.4562 1.0841 1.0995 1.7281 1.5351 1.4458 0.8664 1.0248 0.9419 1.2053 1.5111 1.3823 1.5008 2.8709 2.2881 8.6766 1.3932 2.6807 1.3410 1.3723 1.3314 2.7119 1.4332 1.9003 9.0841 9.3338 8.7324 5.4773 5.5927 5.4597 5.9159 6.1075 6.1565 6.2076 6.2389 6.2920 6.3776 6.4674 6.5153 7.2560 7.9666 8.5276 0.2560 3.3385 4.7270 0.7370 1.2328 2.1792 0.5775 1.2033 21.6072 2.4859 25.0927 26.3758 60.4767 4.5980 0.0436 5.5187 9.8573 0.0397 12.2456 17.5151 0.2505 146.7909 65.2132 55.8643 25.1620 111.9811 16.7620 19.0570 33.4063 1.4272 1.9797 9.1373 7.1487 55.9769 1.2548 0.1469 0.7380 12.1117 2.1277 3.2467 20.1267 8.3185 5.6872 14.9718 40.0005 2.4117 17.6628 1.9471 2.2378 13.0257 1.8509 1.9460 42.4525 65.9417 3.2076 18.4799 13.8224 8.0335 10.8854 10.1253 10.5568 16.4175 129.7035 1.2589 4.1070 288.9563 41.2143 31.0787 28.2403 14.4113 5.4635 33.8263 37.3734 1.5982 5.7723 33.1671 23.3936 6.9989 98.5920 5.0188 66.5286 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.03 -0.03 0.03 -0.10 0.01 -0.05 -0.06 0.00 0.00 0.02 -0.01 0.02 0.04 0.01 0.04 0.00 0.01 -0.01 0.01 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