Gaussian 09 GINC-KIMIK2075 CBGUSER 000137459 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,12,6,13,10,9,7,5,11,8,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30O1OO1NC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s7;s5;s3s9s10;s4;s2s6;s7;s9;s6;s6;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22539.inp" -scrdir="/scratch/" chk=000137459.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137459 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 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 12 12 12 13 13 14 14 14 15 15 15 8 13 30 11 5 6 12 8 10 13 16 17 8 9 14 11 15 11 18 19 20 21 22 23 24 25 26 27 28 29 1.2297 1.4221 0.9724 1.2279 1.3651 1.457 1.457 1.4873 1.3355 1.5192 1.0957 1.0976 1.4975 1.3458 1.5055 1.4911 1.5044 1.4722 1.0859 1.0959 1.0949 1.0956 1.0945 1.0948 1.0949 1.0959 1.0921 1.0948 1.096 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 5 5 6 4 4 8 4 4 4 13 13 16 8 8 9 1 1 5 7 7 11 5 5 11 3 3 9 4 4 4 19 19 20 2 2 2 6 6 22 7 7 7 24 24 25 9 9 9 27 27 28 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 30 6 12 12 8 10 10 13 16 17 16 17 17 9 14 14 5 7 7 11 15 15 11 18 18 9 10 10 19 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 107.047 121.4444 121.4005 116.2094 116.3188 124.3882 119.293 110.0091 111.1057 109.6873 110.7312 108.372 106.8443 120.7798 114.2368 124.9792 120.38 120.8272 118.7924 120.1347 125.418 114.4429 122.7804 121.3014 115.916 122.0339 119.7572 118.2084 112.4592 110.1054 110.3542 108.1728 107.1367 108.4794 109.456 108.5711 108.3161 112.2644 109.9225 108.2179 110.1407 110.5375 113.517 108.3766 108.1699 105.8912 110.1442 110.5692 113.4692 108.3367 108.2237 105.8897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 6 6 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 4 16 16 16 17 17 17 9 9 14 14 8 8 14 14 8 8 8 9 9 9 7 7 15 15 7 7 7 11 11 11 5 5 18 18 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 6 22 23 8 10 8 10 13 16 17 13 16 17 19 20 21 19 20 21 1 7 1 7 11 18 11 18 2 22 23 2 22 23 2 22 23 1 5 1 5 11 15 11 15 24 25 26 24 25 26 3 10 3 10 27 28 29 27 28 29 3 9 3 9 179.3041 -57.8362 59.4621 -131.5476 48.4408 60.0027 -120.0088 61.4009 -61.5806 -179.485 -129.5805 107.4381 -10.4663 -0.6266 -121.3372 118.9395 -169.6505 69.639 -50.0844 0.6635 -179.5637 -179.3255 0.4472 -179.9763 0.584 0.0118 -179.4279 58.4654 -62.172 177.3169 -178.3334 61.0292 -59.4819 -61.4501 177.9125 57.4014 178.6414 -1.1303 -2.0731 178.1552 1.2893 -177.9065 -177.9156 2.8886 72.7959 -46.9388 -165.7489 -107.9532 132.3121 13.502 178.928 -0.8052 -1.7918 178.4749 -107.0525 133.2401 14.4416 73.7114 -45.996 -164.7945 -179.6095 0.13 -0.1418 179.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6760 LenP2D= 22740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.38D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00129 0.00213 0.00393 0.00446 0.00616 0.00850 0.01151 0.01329 0.01475 0.01593 0.01931 0.01999 0.02143 0.02921 0.04115 0.04352 0.04734 0.05563 0.05619 0.06169 0.06936 0.07119 0.07226 0.07388 0.07421 0.07821 0.09615 0.11209 0.12570 0.12950 0.15528 0.15765 0.15934 0.15980 0.16039 0.16100 0.16163 0.16304 0.16395 0.16545 0.17059 0.21056 0.22676 0.22915 0.24015 0.24450 0.24756 0.25196 0.25698 0.26519 0.29167 0.30933 0.31281 0.31912 0.32243 0.32520 0.33296 0.33697 0.33936 0.34032 0.34146 0.34152 0.34230 0.34277 0.34335 0.34359 0.34439 0.34452 0.34507 0.34723 0.35052 0.35406 0.37479 0.37991 0.40231 0.41945 0.50691 0.52573 0.56429 0.58529 0.81589 0.88288 0.90995 RFO step: Lambda=-6.71313325D-09. 1 2 0.00049461 0.00000024 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.40880 2.78235 1.86895 2.43204 2.61873 2.79181 2.80754 2.87759 2.64215 2.90774 2.08731 2.08751 2.81744 2.60590 2.86108 2.84890 2.85015 2.73637 2.06463 2.07654 2.08072 2.08796 2.09393 2.09947 2.09189 2.08004 2.09050 2.09239 2.08089 2.09209 1.92019 2.07740 2.19046 2.01328 2.08045 2.14466 2.05671 1.99780 1.90810 1.88940 1.90990 1.87797 1.87672 2.11112 2.03907 2.13263 2.11201 2.09460 2.07593 2.09573 2.14122 2.04622 2.14667 2.13811 1.99762 2.08832 2.11839 2.07617 1.93912 1.87204 1.94542 1.90332 1.87431 1.92985 1.85800 1.94303 1.93209 1.92872 1.89846 1.90292 1.93813 1.92757 1.94076 1.89594 1.86422 1.89529 1.94127 1.91357 1.94100 1.90224 1.86025 1.90430 -2.99651 -0.89347 1.22619 2.92957 -0.15481 -0.28406 2.91474 1.52854 -0.62086 -2.66039 -1.54817 2.58561 0.54609 -0.58994 -2.66859 1.49982 2.48195 0.40330 -1.71148 -0.08346 3.09647 3.00381 -0.09945 3.14059 -0.04581 0.05547 -3.13093 1.27186 -0.84037 -2.92879 -2.86289 1.30806 -0.78036 -0.82875 -2.94098 1.25378 -3.01908 0.08457 0.09389 -3.08564 -0.02314 3.11484 -3.13456 0.00342 2.06401 -0.04047 -2.14587 -1.10658 3.07213 0.96673 -3.13903 -0.02360 0.00598 3.12142 -1.04044 3.13761 1.03009 2.09763 -0.00750 -2.11502 3.12050 0.00554 0.02042 -3.09454 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 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 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-0.00002 0.00000 0.00004 -0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00005 -0.00009 0.00018 -0.00005 -0.00010 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00031 0.00034 0.00033 -0.00026 -0.00031 0.00007 0.00002 0.00022 0.00027 0.00026 -0.00008 -0.00003 -0.00004 0.00031 0.00028 0.00030 0.00063 0.00060 0.00062 -0.00011 -0.00008 -0.00007 -0.00003 0.00001 -0.00004 -0.00004 -0.00009 -0.00014 -0.00017 -0.00015 -0.00018 -0.00022 -0.00020 -0.00015 -0.00018 -0.00016 0.00017 0.00014 0.00000 -0.00004 -0.00017 -0.00018 0.00002 0.00001 0.00151 0.00125 0.00140 0.00133 0.00107 0.00122 0.00013 0.00010 0.00014 0.00011 -0.00016 -0.00020 -0.00021 -0.00017 -0.00021 -0.00022 -0.00003 0.00001 0.00002 0.00006 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00006 -0.00005 0.00005 -0.00006 -0.00003 -0.00004 0.00005 -0.00008 0.00002 0.00007 0.00021 0.00023 0.00022 -0.00001 -0.00002 -0.00006 -0.00007 0.00002 0.00001 0.00002 0.00006 0.00005 0.00006 0.00032 0.00023 0.00028 0.00028 0.00019 0.00023 -0.00011 -0.00008 -0.00010 -0.00007 0.00011 0.00004 0.00010 0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00015 -0.00009 -0.00003 -0.00015 -0.00009 -0.00004 0.00002 0.00001 0.00003 0.00002 -0.00071 -0.00057 -0.00067 -0.00072 -0.00058 -0.00068 -0.00009 -0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00006 -0.00006 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00009 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00008 -0.00006 -0.00006 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00004 0.00002 -0.00003 0.00013 -0.00001 -0.00016 -0.00005 0.00000 0.00003 -0.00006 0.00001 0.00006 0.00052 0.00057 0.00055 -0.00027 -0.00033 0.00001 -0.00005 0.00025 0.00028 0.00028 -0.00001 0.00002 0.00002 0.00064 0.00051 0.00057 0.00091 0.00079 0.00085 -0.00023 -0.00015 -0.00017 -0.00010 0.00012 0.00000 0.00006 -0.00006 -0.00016 -0.00020 -0.00019 -0.00020 -0.00024 -0.00024 -0.00016 -0.00020 -0.00019 0.00022 0.00014 0.00004 -0.00003 -0.00015 -0.00017 0.00004 0.00002 0.00136 0.00116 0.00137 0.00118 0.00098 0.00119 0.00015 0.00011 0.00017 0.00013 -0.00087 -0.00077 -0.00087 -0.00089 -0.00079 -0.00090 -0.00011 -0.00007 0.00000 0.00005 2.40879 2.78236 1.86895 2.43202 2.61872 2.79187 2.80748 2.87762 2.64215 2.90770 2.08731 2.08751 2.81741 2.60591 2.86109 2.84891 2.85015 2.73637 2.06462 2.07653 2.08072 2.08798 2.09392 2.09947 2.09186 2.08003 2.09054 2.09240 2.08089 2.09208 1.92018 2.07740 2.19055 2.01320 2.08046 2.14465 2.05672 1.99782 1.90808 1.88938 1.90988 1.87801 1.87675 2.11111 2.03909 2.13261 2.11201 2.09461 2.07592 2.09576 2.14118 2.04623 2.14667 2.13809 1.99764 2.08832 2.11842 2.07614 1.93915 1.87206 1.94542 1.90340 1.87424 1.92979 1.85804 1.94303 1.93206 1.92874 1.89843 1.90292 1.93818 1.92758 1.94074 1.89607 1.86421 1.89513 1.94123 1.91357 1.94103 1.90218 1.86025 1.90436 -2.99599 -0.89289 1.22675 2.92930 -0.15514 -0.28405 2.91469 1.52878 -0.62058 -2.66011 -1.54818 2.58564 0.54611 -0.58931 -2.66808 1.50039 2.48286 0.40409 -1.71063 -0.08368 3.09632 3.00363 -0.09955 3.14071 -0.04581 0.05554 -3.13099 1.27170 -0.84057 -2.92899 -2.86309 1.30782 -0.78060 -0.82891 -2.94119 1.25358 -3.01886 0.08471 0.09393 -3.08568 -0.02329 3.11467 -3.13452 0.00344 2.06537 -0.03931 -2.14450 -1.10540 3.07311 0.96791 -3.13888 -0.02349 0.00616 3.12154 -1.04132 3.13684 1.02921 2.09674 -0.00829 -2.11592 3.12039 0.00547 0.02042 -3.09449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.002245 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850809e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 12 12 12 13 13 14 14 14 15 15 15 8 13 30 11 5 6 12 8 10 13 16 17 8 9 14 11 15 11 18 19 20 21 22 23 24 25 26 27 28 29 1.2747 1.4724 0.989 1.287 1.3858 1.4774 1.4857 1.5228 1.3982 1.5387 1.1046 1.1047 1.4909 1.379 1.514 1.5076 1.5082 1.448 1.0926 1.0989 1.1011 1.1049 1.1081 1.111 1.107 1.1007 1.1062 1.1072 1.1012 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 5 5 6 4 4 8 4 4 4 13 13 16 8 8 9 1 1 5 7 7 11 5 5 11 3 3 9 4 4 4 19 19 20 2 2 2 6 6 22 7 7 7 24 24 25 9 9 9 27 27 28 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 30 6 12 12 8 10 10 13 16 17 16 17 17 9 14 14 5 7 7 11 15 15 11 18 18 9 10 10 19 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.0185 119.026 125.5044 115.3525 119.2011 122.8802 117.841 114.4657 109.3264 108.2546 109.4293 107.6 107.5283 120.9585 116.8298 122.1905 121.0094 120.0119 118.9422 120.0767 122.6831 117.2399 122.9952 122.5048 114.4553 119.6521 121.3749 118.9555 111.1034 107.2599 111.4642 109.0522 107.3899 110.5725 106.4553 111.3274 110.7004 110.5077 108.7737 109.0295 111.0468 110.4413 111.1974 108.6293 106.8119 108.5924 111.2268 109.6394 111.2111 108.9905 106.5842 109.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 6 6 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 4 16 16 16 17 17 17 9 9 14 14 8 8 14 14 8 8 8 9 9 9 7 7 15 15 7 7 7 11 11 11 5 5 18 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 13 13 13 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 6 22 23 8 10 8 10 13 16 17 13 16 17 19 20 21 19 20 21 1 7 1 7 11 18 11 18 2 22 23 2 22 23 2 22 23 1 5 1 5 11 15 11 15 24 25 26 24 25 26 3 10 3 10 27 28 29 27 28 29 3 9 3 -171.6874 -51.1918 70.2558 167.8522 -8.87 -16.2754 167.0024 87.5787 -35.5729 -152.4292 -88.7037 148.1447 31.2884 -33.8012 -152.8991 85.9331 142.2053 23.1073 -98.0605 -4.7817 177.4147 172.1054 -5.6982 179.9427 -2.6247 3.1785 -179.389 72.8724 -48.1496 -167.8075 -164.0314 74.9465 -44.7113 -47.4839 -168.5059 71.8362 -172.9806 4.8454 5.3798 -176.7942 -1.3258 178.4671 -179.5969 0.196 118.2589 -2.3186 -122.9491 -63.4026 176.02 55.3894 -179.8532 -1.3521 0.3429 178.8439 -59.613 179.772 59.0196 120.1854 -0.4296 -121.182 178.7916 0.3173 1.1701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,6,13,10,9,7,5,11,8,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30O1OO1NC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s7;s5;s3s9s10;s4;s2s6;s7;s9;s6;s6;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582782 0.000000 5.317979 6.391268 0.000000 2.719306 2.821182 4.726806 0.000000 2.360953 3.451403 3.557711 1.365076 0.000000 3.929241 2.401929 5.237378 1.457048 2.462034 0.000000 2.375347 5.007097 3.578036 3.787900 2.569031 4.913908 0.000000 1.229740 3.792256 4.088333 2.423967 1.487255 3.643400 1.497526 0.000000 3.581248 5.669793 2.381914 4.267348 2.906365 5.220069 1.345788 2.473136 0.000000 3.547547 4.361055 2.338728 2.388779 1.335489 3.038657 2.865765 2.437021 2.542826 0.000000 4.090554 5.431760 1.227929 3.744376 2.465741 4.455542 2.459545 2.860860 1.491092 1.472199 0.000000 2.942259 3.633579 5.787684 1.457026 2.461486 2.474092 4.478463 3.068306 5.144773 3.523905 4.787070 0.000000 4.057247 1.422062 5.509258 2.438364 3.005500 1.519163 4.966231 3.840356 5.308748 3.554141 4.722032 3.604256 0.000000 2.764281 5.794110 4.907164 4.944792 3.896086 6.122298 1.505487 2.521917 2.529948 4.362467 3.887203 5.401414 6.052810 0.000000 4.905952 7.028626 2.784605 5.765691 4.401914 6.663720 2.533950 3.900638 1.504373 3.873516 2.518505 6.628180 6.659032 3.081323 0.000000 4.717466 3.356016 4.849559 2.115045 2.800147 1.095734 5.291147 4.197096 5.329054 2.889792 4.294370 3.127341 2.164941 6.637830 6.694553 0.000000 4.467404 2.649097 6.276704 2.098848 3.358179 1.097573 5.796188 4.419307 6.213497 4.047446 5.491018 2.494461 2.136258 6.908015 7.682578 1.761331 0.000000 4.464258 4.662827 2.557793 2.678030 2.114109 2.899145 3.948616 3.442789 3.503997 1.085862 2.178030 3.796768 3.593754 5.447392 4.695586 2.366446 3.856087 0.000000 2.686635 4.428825 5.687531 2.131642 2.591424 3.418439 4.080227 2.830818 4.810919 3.618877 4.653569 1.095893 4.467657 4.869939 6.226839 3.975147 3.575457 4.068429 0.000000 3.001953 3.310418 6.679582 2.102031 3.183708 2.822380 4.976847 3.502496 5.821743 4.382076 5.617493 1.094913 3.668120 5.697808 7.305948 3.699557 2.565785 4.708680 1.774339 0.000000 4.022487 4.308521 6.158437 2.105649 3.173340 2.683130 5.369006 4.029183 5.873186 3.965590 5.302751 1.095607 4.063734 6.378044 7.333714 3.061961 2.448841 3.960065 1.763206 1.777539 0.000000 3.987457 2.052221 4.730621 2.742677 2.780697 2.183063 4.387029 3.529862 4.567600 3.067335 3.998054 4.111173 1.094508 5.521483 5.815439 2.541853 3.068741 3.215583 4.799101 4.332836 4.665845 0.000000 5.135767 2.049200 6.207875 3.385945 4.026122 2.154006 6.009492 4.928719 6.260014 4.407837 5.561433 4.451747 1.094752 7.104030 7.553480 2.497401 2.449165 4.244926 5.400251 4.455234 4.734424 1.773592 0.000000 2.896539 5.497008 5.481359 5.212567 4.274846 6.245016 2.144847 2.885675 3.164647 4.838881 4.456083 5.758767 5.921888 1.094876 3.675050 6.854218 7.010043 5.909695 5.377050 5.892956 6.797837 5.372604 6.925359 0.000000 2.581235 5.996869 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4.216072 2.182798 4.702513 3.464917 7.141811 7.161277 2.718318 1.092153 7.449553 8.282980 5.609177 6.692365 7.704155 7.944992 6.319323 8.081508 3.174920 3.643648 2.080079 1.771765 1.746230 0.000000 4.122353 0.972394 6.770786 3.704123 4.138053 3.236852 5.368230 4.329083 6.005379 4.940646 5.855170 4.581577 1.943853 6.046462 7.257461 4.079220 3.523891 5.269275 5.324648 4.233418 5.279023 2.267093 2.273720 5.590264 6.349063 7.036727 8.128524 7.375221 7.489821 0.000000 0.9184176 0.4191990 0.3542030 -9.97725 -9.94922 -9.94814 -9.93909 -9.92448 -9.92352 -9.91912 -9.90031 -9.88870 -9.88833 -0.97701 -0.96489 -0.95003 -0.88015 -0.77662 -0.72767 -0.69604 -0.67239 -0.64014 -0.61631 -0.60047 -0.56604 -0.52726 -0.50720 -0.48165 -0.47276 -0.45282 -0.44791 -0.41000 -0.40795 -0.39957 -0.39124 -0.38147 -0.37496 -0.36661 -0.35979 -0.35732 -0.35668 -0.35287 -0.34513 -0.34475 -0.33921 -0.32657 -0.31816 -0.28189 -0.26380 -0.23776 -0.22023 -0.21240 -0.19712 -0.17454 -0.13084 -0.02853 -0.01100 0.03881 0.08293 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6.011520 5.805345 7.273354 6.141747 7.497572 8.782752 1.776955 1.792151 0.000000 5.143904 8.933745 3.609936 6.351039 4.989265 7.257727 2.871052 4.272633 2.170263 4.564600 3.317946 7.240196 7.956773 2.977574 1.107247 6.887335 8.134051 5.418052 7.033336 8.226232 7.400458 7.338338 8.590926 3.164625 4.024511 2.494928 0.000000 5.772120 8.400666 2.321179 6.242938 4.878181 6.897854 3.422002 4.642503 2.145629 4.030511 2.586236 7.352141 7.304934 4.081057 1.101161 6.464506 7.899102 4.639397 7.205550 8.198602 7.737134 6.539647 7.817179 4.087356 5.149025 3.990988 1.797796 0.000000 5.197569 8.547376 3.616778 6.332552 4.973986 7.291487 2.867013 4.284094 2.169945 4.559021 3.323891 7.149316 7.696579 2.972140 1.107087 7.107519 8.258733 5.401408 6.747667 8.055415 7.528026 6.906224 8.409602 2.589816 4.049802 3.035205 1.775217 1.798984 0.000000 6.274828 0.989007 6.975393 3.880816 4.789070 3.286785 7.082318 5.961593 7.268905 5.115246 6.379568 4.022897 2.035420 8.286487 8.620105 4.148803 3.477135 4.701406 4.342568 3.280024 4.990325 2.372359 2.479333 8.580684 8.242372 9.190021 9.436622 8.771891 8.894189 0.000000 0.9646567 0.3779470 0.2865387 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6664 LenP2D= 22290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.27D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.288621147374 -707.398024326835 -0.109403179460 -707.445482976457 -0.047458649622 -705.820766371332 1.624716605125 -707.275511881419 -1.454745510088 -707.425735822477 -0.150223941057 -707.596480317722 -0.170744495246 -707.615783584700 -0.019303266978 -707.620080843039 -0.004297258339 -707.622735125856 -0.002654282817 -707.622811278732 -0.000076152877 -707.622821809702 -0.000010530970 -707.622823511765 -0.000001702063 -707.622787680124 0.000035831640 -707.622787954288 -0.000000274164 -707.622787433220 0.000000521068 -707.622788015404 -0.000000582184 -707.622788043421 -0.000000028017 -707.622788044981 -0.000000001560 -707.622788045116 -0.000000000136 -707.622788045138 -0.000000000022 -707.622788045137 0.000000000001 -707.622788045 22 7.053510212676e+02 -3.706581392912e+03 1.266990771371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.22096231e-01 -1.52703849e-02 -3.96142710e-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 27 28 29 30 8 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 0.027496800 0.049812016 0.000206713 0.008883976 0.025910229 0.011201367 -0.040555735 -0.059568173 -0.000803912 0.022583171 -0.001346597 0.011631129 0.002957929 0.023325976 0.007925510 -0.002547371 -0.000184178 -0.002143201 0.010738318 0.024710428 0.002243458 -0.032052735 -0.028390569 0.004544245 -0.019315259 -0.018619414 -0.005464874 -0.024381615 -0.032768640 -0.010855577 0.046042366 0.043621276 -0.000676888 0.002661386 0.013359898 -0.002656953 0.000179270 -0.017008489 -0.006080085 -0.003961503 -0.000609070 0.003134273 -0.000024935 0.004267254 -0.004349248 0.000460037 -0.011122710 -0.002051774 0.002280609 0.003377585 0.003085890 0.001033630 -0.007049850 0.001177192 -0.004079032 0.001473963 -0.001477667 0.004850933 0.006465244 0.000381284 0.003841024 -0.007230672 0.005639367 -0.011081209 -0.008967245 0.000847044 0.005511496 -0.014282212 -0.001508964 0.003432145 0.005517469 -0.004386129 0.006183606 0.004138865 0.000997240 -0.006361383 -0.003277616 -0.001780157 -0.005052942 -0.004361471 0.004184259 -0.000289648 -0.007670825 0.000899867 -0.000559602 0.007426519 0.000096570 0.001126272 0.009051007 -0.013959981 0.059568173 0.015551493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.659989958376 -707.659999241602 -0.000009283225 -707.659999140653 0.000000100949 -707.659999228782 -0.000000088130 -707.659999257906 -0.000000029124 -707.659999263382 -0.000000005476 -707.659999263655 -0.000000000273 -707.659999263688 -0.000000000033 -707.659999263699 -0.000000000011 -707.659999264 9 7.042541441306e+02 -3.648558792730e+03 1.238520644318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778237 -18.766506 -18.737278 -14.052812 -10.002105 -9.973078 -9.971126 -9.966119 -9.951635 -9.930798 -9.927270 -9.922429 -9.899739 -9.891118 -9.889174 -0.960942 -0.944690 -0.924061 -0.885173 -0.769654 -0.722863 -0.701369 -0.667834 -0.643128 -0.616460 -0.605234 -0.567789 -0.523277 -0.511669 -0.485720 -0.470479 -0.456282 -0.432014 -0.417824 -0.411529 -0.397505 -0.389701 -0.378665 -0.369538 -0.360723 -0.359659 -0.359476 -0.354210 -0.349543 -0.347205 -0.343074 -0.329682 -0.323240 -0.310582 -0.303370 -0.279940 -0.238145 -0.232192 -0.215448 -0.192448 -0.186745 -0.135441 -0.031661 -0.015454 0.020826 0.067887 0.075037 0.083720 0.088124 0.093085 0.101565 0.116220 0.122450 0.126401 0.130054 0.136597 0.142634 0.150157 0.156177 0.161132 0.170242 0.181044 0.184193 0.191301 0.199853 0.207909 0.212873 0.217861 0.225138 0.234048 0.243461 0.250534 0.260648 0.274658 0.279102 0.286345 0.294507 0.298240 0.317531 0.324814 0.325991 0.341961 0.349206 0.356973 0.358226 0.365836 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6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13255 0.85912 0.97583 0.87773 1.30447 1.07789 0.97791 0.39281 0.29093 0.31712 1.13235 0.85952 0.94319 0.91774 1.14981 1.20211 1.08553 0.39323 0.44781 0.33129 1.13256 0.85914 0.97570 0.87294 1.28206 1.09012 0.98083 0.41389 0.29680 0.33825 1.15916 0.83110 0.81742 0.72151 0.95707 0.96351 1.14745 0.04628 0.09041 0.38894 1.17443 0.81396 0.76576 0.35030 0.83125 0.91512 0.81018 -0.07676 -0.08793 0.11717 1.17429 0.81419 0.73491 0.64210 0.91227 0.83197 0.90287 0.18341 0.13047 0.10785 1.17440 0.81382 0.75133 0.45455 0.87814 0.89619 0.80310 -0.12073 -0.08269 0.13522 1.17460 0.81365 0.78752 0.41626 0.92091 0.81491 0.73772 0.17870 0.14387 0.14776 1.17449 0.81375 0.76020 0.47168 0.90388 0.88322 0.75674 -0.03541 -0.09761 0.12262 1.17425 0.81405 0.73937 0.54771 0.90189 0.90705 0.84974 0.18048 0.14442 0.27505 1.17455 0.81378 0.78305 0.36569 0.91638 0.83894 0.74127 0.14120 0.07752 0.16646 1.17426 0.81433 0.73799 0.70712 0.90602 0.83027 0.94882 0.17432 0.11655 0.21273 1.17443 0.81428 0.74657 0.60707 0.81766 0.84751 0.91304 0.11501 0.12463 0.13691 1.17416 0.81431 0.72075 0.73354 0.92258 0.89477 0.92377 0.21995 0.18923 0.22030 1.17416 0.81431 0.72139 0.73274 0.86437 0.95783 0.92225 0.15075 0.25451 0.21752 0.51217 0.25034 0.51078 0.23059 0.51296 0.23354 0.51011 0.23624 0.50942 0.22730 0.50923 0.24814 0.51384 0.25717 0.51369 0.28134 0.50634 0.26553 0.50536 0.21529 0.50689 0.26694 0.50506 0.26757 0.50325 0.21024 0.50526 0.26934 0.48825 0.15757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.206356 -0.462582 -0.242296 -0.122859 0.386517 -0.434326 0.296673 -0.135919 0.246434 -0.534009 -0.018829 -0.622408 -0.297109 -0.813363 -0.809826 0.237498 0.258621 0.253502 0.253647 0.263283 0.242634 0.228988 0.204972 0.228126 0.279353 0.226171 0.227377 0.286507 0.225398 0.354182 0.00000 1.15115542e+00 2.23186533e-01 -2.94685621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9259 0.5673 -0.7490 3.0731 -78.2603 -96.1547 -87.9868 -14.2038 -9.2586 -5.7602 9.2070 -8.6874 -0.5196 -14.2038 -9.2586 -5.7602 -10.4799 0.0325 -5.2099 26.5418 9.0433 -14.8783 32.0586 -3.6080 3.9909 17.6315 -3279.8341 -1124.0628 -461.7327 104.5764 -144.9923 112.9749 -278.3821 -69.5693 -242.2628 -729.4271 -514.5613 -286.6961 -70.2005 -28.6940 29.9869 0 -707.6599993 6.337E-9 8.484E-6 6.8451881,-6.458899,-0.3862891,-10.5601562,-6.8835333,-4.2825904 C01 [X(C11H15N1O3)] 1.1511554 0.2231865 -0.2946856 @ -0.000007236 -0.000003383 0.000004962 0.000004264 0.000000288 -0.000005035 0.000002832 0.000017638 0.000004405 -0.000010801 0.000031275 -0.000006198 0.000006195 -0.000012655 0.000002890 0.000017507 -0.000019119 -0.000010746 0.000009660 0.000006580 -0.000002501 -0.000007064 0.000004478 0.000006820 0.000004245 -0.000002572 0.000005273 -0.000004794 0.000000736 0.000002990 -0.000005218 -0.000016230 -0.000009746 0.000013550 -0.000024694 -0.000026726 -0.000012942 0.000001794 0.000003812 0.000005475 0.000008370 -0.000009417 -0.000005661 0.000009135 -0.000005267 -0.000003719 -0.000000413 -0.000008462 -0.000002187 -0.000003545 -0.000002930 -0.000001247 0.000002460 -0.000003266 -0.000003176 -0.000000234 0.000011450 0.000001868 -0.000008140 0.000005751 0.000004063 -0.000000724 0.000002940 -0.000001293 -0.000000098 -0.000004507 -0.000001346 -0.000001865 -0.000005029 0.000001054 -0.000000569 0.000010298 -0.000000622 -0.000003314 0.000010202 0.000001427 0.000001447 0.000012630 0.000000211 -0.000000581 0.000004862 -0.000000218 0.000004315 0.000005247 -0.000000086 0.000009019 0.000009645 -0.000004739 0.000000599 -0.000004349 194.12259999999992 AuxInfo=1/0/N:15,14,12,6,13,10,9,7,5,11,8,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30O1OO1NC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s7;s5;s3s9s10;s4;s2s6;s7;s9;s6;s6;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000137459 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,12,6,13,10,9,7,5,11,8,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30O1OO1NC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s7;s5;s3s9s10;s4;s2s6;s7;s9;s6;s6;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32048.inp" -scrdir="/scratch/" chk=000137459-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 000137459 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 16 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 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 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 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| 0.000147 0.000043 0.087223 0.023904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.859818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.1240365786 180 420 180 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,6,13,10,9,7,5,11,8,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30O1OO1NC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s7;s5;s3s9s10;s4;s2s6;s7;s9;s6;s6;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562384 0.000000 5.458506 6.610756 0.000000 2.859540 3.045726 4.831015 0.000000 2.437939 4.102586 3.667470 1.385774 0.000000 4.313404 2.412252 5.081924 1.477364 2.467730 0.000000 2.397665 6.517528 3.658357 3.853216 2.595953 5.058795 0.000000 1.274680 5.300426 4.188578 2.509617 1.522755 3.858744 1.490924 0.000000 3.641582 6.778935 2.418447 4.327641 2.942943 5.241449 1.378985 2.497938 0.000000 3.663389 4.560836 2.386127 2.445191 1.398165 2.870385 2.900781 2.502455 2.546230 0.000000 4.172370 5.916112 1.286982 3.780749 2.501340 4.315353 2.501623 2.901745 1.507574 1.448028 0.000000 2.716890 3.189226 6.184921 1.485685 2.553236 2.503900 4.492945 3.015362 5.297738 3.828178 5.047412 0.000000 5.298642 1.472356 5.347395 2.536364 3.324725 1.538710 5.818393 4.747858 5.844794 3.424596 4.780706 3.353469 0.000000 2.825011 7.730967 4.951140 5.067743 3.958667 6.391667 1.514020 2.559830 2.533448 4.412868 3.916208 5.387739 7.185030 0.000000 4.928371 8.195066 2.843362 5.833414 4.447892 6.694855 2.534276 3.905736 1.508234 3.899338 2.574693 6.787262 7.221036 3.000018 0.000000 4.683634 3.362208 4.526423 2.117253 2.612825 1.104559 5.044968 4.043481 5.007789 2.577519 3.922776 3.378171 2.172187 6.452163 6.379815 0.000000 4.743770 2.517179 6.120317 2.103639 3.324358 1.104664 5.859261 4.544366 6.176093 3.900101 5.332471 2.558355 2.148447 7.094904 7.648166 1.781938 0.000000 4.603428 4.206286 2.572577 2.748705 2.188671 2.578157 3.988641 3.523340 3.502570 1.092554 2.144840 4.214777 2.866157 5.501950 4.718164 2.091751 3.634021 0.000000 2.340430 3.681289 6.300213 2.142512 2.759874 3.363963 4.179767 2.800308 5.122789 4.076362 5.108903 1.098858 3.959976 4.886641 6.547712 4.222317 3.589045 4.627158 0.000000 3.799692 2.447319 6.841487 2.095313 3.367473 2.506697 5.502078 4.048810 6.211665 4.475740 5.797304 1.101069 3.020529 6.437786 7.706981 3.549558 2.286697 4.635923 1.791577 0.000000 2.652242 4.100964 6.701462 2.151605 3.070407 3.096476 4.719918 3.247965 5.643403 4.384226 5.527401 1.104900 4.216986 5.454592 7.105047 3.790777 2.901724 4.839984 1.775960 1.813325 0.000000 5.191872 2.140639 4.623987 2.732829 3.085497 2.188617 5.328289 4.462313 5.214738 2.936007 4.130906 3.704060 1.108058 6.714634 6.507201 2.620024 3.072348 2.399350 4.061942 3.580578 4.666004 0.000000 6.281634 2.135082 5.686862 3.459837 4.185824 2.168472 6.672499 5.673135 6.549204 4.037331 5.328462 4.331815 1.110993 8.094137 7.861331 2.399674 2.549270 3.236059 5.027832 3.930399 5.089378 1.806895 0.000000 3.595237 8.133534 5.218695 5.716933 4.589714 7.032037 2.172893 3.289151 2.889994 4.934494 4.305417 6.013361 7.639344 1.106981 3.025452 7.147777 7.800840 5.991760 5.375215 7.003260 6.213730 7.046009 8.570773 0.000000 2.322770 7.643163 5.802695 4.983415 4.108404 6.400794 2.160524 2.589121 3.429326 4.868833 4.660598 5.004399 7.271639 1.100710 4.081697 6.593338 6.968398 5.953346 4.431371 6.060853 4.938190 6.923638 8.238690 1.793163 0.000000 3.592777 8.591531 5.166132 5.791283 4.641762 7.043527 2.174225 3.319447 2.841430 4.945317 4.271629 6.195285 7.940567 1.106247 2.924141 6.963437 7.726232 6.011521 5.805345 7.273353 6.141747 7.497572 8.782752 1.776956 1.792151 0.000000 5.143904 8.933745 3.609935 6.351040 4.989264 7.257728 2.871052 4.272633 2.170263 4.564601 3.317946 7.240196 7.956773 2.977574 1.107247 6.887335 8.134051 5.418053 7.033336 8.226231 7.400458 7.338339 8.590926 3.164625 4.024511 2.494928 0.000000 5.772120 8.400666 2.321179 6.242939 4.878180 6.897855 3.422002 4.642503 2.145628 4.030511 2.586236 7.352141 7.304934 4.081057 1.101161 6.464506 7.899102 4.639397 7.205550 8.198602 7.737134 6.539647 7.817179 4.087356 5.149024 3.990988 1.797796 0.000000 5.197568 8.547376 3.616778 6.332552 4.973985 7.291487 2.867013 4.284093 2.169945 4.559021 3.323891 7.149315 7.696579 2.972140 1.107087 7.107520 8.258733 5.401409 6.747666 8.055415 7.528025 6.906224 8.409602 2.589815 4.049801 3.035205 1.775217 1.798984 0.000000 6.274828 0.989007 6.975393 3.880815 4.789070 3.286784 7.082318 5.961593 7.268905 5.115245 6.379567 4.022897 2.035419 8.286486 8.620105 4.148803 3.477135 4.701405 4.342567 3.280023 4.990324 2.372358 2.479332 8.580684 8.242371 9.190020 9.436622 8.771891 8.894189 0.000000 C11H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,12,6,13,10,9,7,5,11,8,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30O1OO1NC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s7;s5;s3s9s10;s4;s2s6;s7;s9;s6;s6;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9646569 0.3779470 0.2865387 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= 7260 NPrTT= 36945 LenC2= 6664 LenP2D= 22290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.27D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.300498797702 -707.308142428961 -0.007643631259 -705.590843170779 1.717299258181 -707.425694400143 -1.834851229364 -707.423430042980 0.002264357163 -707.581567052637 -0.158137009657 -707.650345063873 -0.068778011236 -707.654062745377 -0.003717681504 -707.659511689968 -0.005448944591 -707.659993576828 -0.000481886861 -707.660026973990 -0.000033397162 -707.660058517233 -0.000031543243 -707.660064387408 -0.000005870175 -707.660066822906 -0.000002435498 -707.660048198073 0.000018624833 -707.660047650136 0.000000547937 -707.660048224356 -0.000000574220 -707.660048400945 -0.000000176589 -707.660048497475 -0.000000096530 -707.660048501139 -0.000000003663 -707.660048501310 -0.000000000171 -707.660048501411 -0.000000000101 -707.660048501383 0.000000000028 -707.660048501 23 7.042539289869e+02 -3.648558599357e+03 1.238520585290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663836. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.47D-15 1.08D-09 XBig12= 8.04D+02 2.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 3.22D+02 2.45D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 7.76D-01 9.33D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 3.10D-04 2.11D-03. 59 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 2.59D-08 2.22D-05. 5 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 2.37D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 8.59D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.177 -25.879 166.614 6.782 0.344 82.885 380.070 -199.314 544.340 19.680 -7.342 132.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.100S 2017-07-12T00:03:11.000+02:00 -18.77825 -18.76651 -18.73728 -14.05280 -10.00211 -9.97308 -9.97113 -9.96612 -9.95164 -9.93081 -9.92728 -9.92243 -9.89975 -9.89112 -9.88917 -0.96094 -0.94469 -0.92406 -0.88517 -0.76966 -0.72286 -0.70137 -0.66783 -0.64313 -0.61646 -0.60523 -0.56779 -0.52328 -0.51167 -0.48573 -0.47048 -0.45628 -0.43201 -0.41782 -0.41153 -0.39750 -0.38970 -0.37867 -0.36954 -0.36072 -0.35966 -0.35948 -0.35421 -0.34954 -0.34720 -0.34308 -0.32968 -0.32324 -0.31058 -0.30337 -0.27994 -0.23815 -0.23220 -0.21545 -0.19245 -0.18674 -0.13544 -0.03166 -0.01546 0.02082 0.06790 0.07503 0.08372 0.08813 0.09309 0.10157 0.11623 0.12245 0.12640 0.13005 0.13661 0.14263 0.15017 0.15618 0.16114 0.17024 0.18105 0.18421 0.19130 0.19987 0.20794 0.21288 0.21787 0.22519 0.23405 0.24347 0.25056 0.26066 0.27467 0.27911 0.28635 0.29449 0.29823 0.31754 0.32482 0.32596 0.34197 0.34921 0.35696 0.35824 0.36585 0.37766 0.37862 0.38295 0.39793 0.40640 0.41757 0.42539 0.45108 0.46503 0.46836 0.47218 0.47828 0.48806 0.50850 0.54220 0.56020 0.56315 0.57840 0.59407 0.62474 0.64098 0.67137 0.68112 0.73275 0.75998 0.76908 0.78450 0.79544 0.79988 0.81851 0.83911 0.85268 0.87421 0.87924 0.89643 0.90410 0.92260 0.93537 0.99158 0.99725 1.00945 1.02138 1.03965 1.05458 1.07621 1.09273 1.10578 1.10926 1.12676 1.13823 1.15062 1.15088 1.16322 1.19046 1.22257 1.24562 1.28669 1.33934 1.36092 1.38409 1.53152 1.62544 1.66314 1.74641 22.28527 22.47023 22.54530 22.56385 22.58036 22.59515 22.60753 22.63089 22.64984 22.71539 22.78312 31.52610 41.45507 41.54058 41.57881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.206362 -0.462582 -0.242279 -0.122974 0.386678 -0.434645 0.296494 -0.136072 0.246525 -0.534032 -0.018782 -0.622253 -0.297011 -0.813312 -0.809810 0.237578 0.258681 0.253561 0.253614 0.263271 0.242611 0.229010 0.204959 0.228127 0.279353 0.226172 0.227375 0.286524 0.225397 0.354185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.206362 -0.108397 -0.242279 -0.122974 0.386678 0.061613 0.296494 -0.136072 0.246525 -0.280471 -0.018782 0.137243 0.136957 -0.079661 -0.070514 0.00000 -1.11361223e+00 2.14586898e-01 4.19499275e-01 1.94176955e+02 -2.58786492e+01 1.66614360e+02 6.78216637e+00 3.43847357e-01 8.28845176e+01 -7.1872 -0.0009 -0.0008 -0.0004 9.2389 11.1967 36.2186 51.6140 71.5623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1907 51.5350 71.5138 72.8795 97.0562 109.1932 122.0526 135.4066 169.5532 189.2050 231.6826 257.2842 261.5671 274.3517 301.0551 338.0093 349.0888 393.8931 420.2326 440.4711 465.8747 475.6566 499.7251 536.9079 563.4464 666.9799 686.6706 706.0733 793.6970 803.1084 831.9053 846.0541 872.4841 937.4809 962.1310 1010.5977 1016.6894 1033.2686 1049.2051 1057.8094 1099.4098 1107.7584 1108.3119 1157.3761 1180.0547 1204.9136 1216.8275 1273.1312 1282.4336 1317.5183 1345.5447 1357.0322 1382.0100 1387.0044 1392.3961 1399.5062 1443.0532 1453.7895 1460.7356 1463.6300 1465.0943 1471.6665 1473.0432 1483.4466 1484.7104 1507.9302 1541.1029 1579.5652 1635.3423 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