Gaussian 09 GINC-KIMIK2123 CBGUSER 000001615 EM64L-G09RevD.01 11-Apr-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:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26561.inp" -scrdir="/scratch/" chk=000001615.chk nprocshared=8 mem=31GB #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 000001615 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 R30 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 9 14 11 14 4 13 22 5 7 15 6 16 17 8 10 18 19 20 9 21 11 12 23 12 24 25 26 27 28 29 1.361 1.4423 1.3608 1.4422 1.4658 1.4533 1.0202 1.5468 1.5287 1.0985 1.4922 1.0993 1.0991 1.397 1.406 1.0945 1.0959 1.0939 1.3799 1.0847 1.3762 1.397 1.0873 1.3797 1.084 1.0952 1.0959 1.094 1.0962 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 11 4 4 13 3 3 3 5 5 7 4 4 4 6 6 16 5 5 8 4 4 4 18 18 19 6 6 9 1 1 8 6 6 12 2 2 9 10 10 11 3 3 3 25 25 26 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 22 22 5 7 15 7 15 15 6 16 17 16 17 17 8 10 10 18 19 20 19 20 20 9 21 21 8 11 11 12 23 23 9 12 12 11 24 24 25 26 27 26 27 27 2 28 29 28 29 29 101.0004 101.0108 110.608 108.7939 109.1178 110.118 108.3391 109.5069 112.2913 107.9706 108.5769 114.2098 109.7507 109.3997 109.2045 108.9369 104.9243 119.7598 119.6402 120.6 112.9483 111.6651 111.3952 108.3492 104.2926 107.8031 117.646 121.6568 120.6962 125.9222 112.3267 121.7511 120.6058 120.3229 119.0712 112.3215 125.9295 121.749 117.6482 120.8378 121.514 112.742 108.5877 112.4507 106.9137 110.0671 105.6677 113.3406 108.6743 108.6707 108.6685 108.672 108.7259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 14 14 11 11 11 13 13 13 22 22 22 4 4 4 22 22 22 3 3 3 7 7 7 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 5 5 10 10 5 5 8 8 6 6 21 21 1 1 8 8 6 6 23 23 2 2 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 11 11 14 14 14 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 8 11 2 28 29 9 12 1 28 29 5 7 15 5 7 15 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 8 10 8 10 8 10 9 21 9 21 12 23 12 23 1 11 1 11 2 12 2 12 11 24 11 24 10 24 10 24 -179.9524 -0.0273 0.0376 -120.882 120.9593 0.0146 179.9488 -0.0329 120.89 -120.9538 177.2672 -59.5715 58.6895 57.4274 -179.4113 -61.1503 -47.4522 -165.7323 77.7006 72.1929 -46.0873 -162.6544 -178.4686 58.5313 -56.0858 60.7131 -62.287 -176.9041 -58.9524 178.0474 63.4304 63.4034 -59.0114 -179.6071 -174.7589 62.8263 -57.7694 -55.4474 -177.8622 61.5421 -89.999 89.9902 33.297 -146.7139 147.3657 -32.6451 179.9988 -0.3629 0.0097 179.6481 -179.992 -0.1379 -0.0029 179.8511 179.9101 -0.0084 0.2681 -179.6504 0.0088 -179.9286 179.9374 0.0001 -0.0054 179.984 -179.8613 0.1281 -179.9215 0.0891 0.0069 -179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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= 5993 LenP2D= 20334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.06D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00320 0.00378 0.00570 0.00988 0.01305 0.01624 0.02052 0.02068 0.02099 0.02184 0.02233 0.02243 0.02254 0.02333 0.02343 0.04124 0.04260 0.05112 0.05472 0.05559 0.05675 0.06060 0.07016 0.07502 0.07589 0.09476 0.09913 0.11669 0.11925 0.12089 0.13026 0.15827 0.15945 0.15996 0.16000 0.16004 0.16014 0.16030 0.16055 0.16266 0.17687 0.18760 0.22382 0.22784 0.23502 0.24505 0.24664 0.24998 0.25064 0.28781 0.29575 0.30150 0.33241 0.33639 0.33811 0.33919 0.34044 0.34114 0.34137 0.34145 0.34293 0.34383 0.34435 0.34888 0.35116 0.35325 0.35491 0.36303 0.37926 0.38342 0.38445 0.41691 0.43077 0.44257 0.45254 0.46623 0.48132 0.49712 0.51407 0.52639 RFO step: Lambda=-2.56543441D-07. 1 2 3 0.00269983 0.00000354 0.00000000 0.00000268 0.00000047 0.00000047 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 A53 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 2.68171 2.81129 2.68267 2.81086 2.80514 2.78816 1.94517 2.94498 2.91370 2.12083 2.87465 2.08975 2.09860 2.69685 2.68325 2.08708 2.08908 2.08599 2.63909 2.06674 2.66336 2.68663 2.07133 2.63933 2.06539 2.11359 2.08749 2.08684 2.08645 2.08622 1.84271 1.84075 2.02767 1.93101 1.94272 1.87817 1.93342 1.94278 1.94907 1.87806 1.88226 1.98774 1.87994 1.88225 1.93627 1.90790 1.86505 2.09941 2.09741 2.08628 1.94602 1.91654 1.92801 1.88910 1.88011 1.90294 2.05375 2.11400 2.11544 2.22339 1.92776 2.13202 2.13461 2.07698 2.07155 1.93062 2.23109 2.12145 2.03826 2.12623 2.11868 1.99123 1.90676 1.92744 1.88658 1.87743 1.87017 1.88292 1.90223 1.90205 1.90296 1.90248 1.96931 -3.13637 -0.00049 0.00187 -2.06208 2.06515 0.00227 3.13602 -0.00252 2.06096 -2.06553 3.00411 -1.14394 0.95028 0.76729 2.90243 -1.28653 -0.89764 -3.01115 1.21934 1.33343 -0.78008 -2.83278 -3.01597 1.11192 -0.89526 1.14179 -1.01351 -3.02069 -0.92065 -3.07595 1.20005 1.11446 -0.97923 -3.07868 -3.07550 1.11400 -0.98546 -1.01557 -3.10926 1.07447 -1.81505 1.31190 0.30936 -2.84688 2.36172 -0.79451 3.12436 -0.01888 -0.00268 3.13727 -3.12522 0.02600 0.00184 -3.13013 3.13673 0.00146 -0.00322 -3.13848 -0.00116 -3.13548 3.13508 0.00075 0.00034 -3.13626 3.13234 -0.00427 -3.13462 0.00201 -0.00163 3.13499 0.00010 0.00006 0.00013 0.00005 0.00013 0.00016 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00008 -0.00002 0.00001 -0.00001 -0.00007 0.00000 0.00005 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00002 0.00023 -0.00003 0.00072 0.00051 0.00019 -0.00026 -0.00012 0.00004 0.00014 0.00004 0.00002 0.00016 -0.00001 -0.00006 0.00007 0.00002 -0.00005 0.00005 0.00041 0.00006 0.00006 -0.00002 0.00002 0.00006 -0.00011 0.00001 -0.00003 0.00002 0.00009 0.00007 -0.00045 -0.00072 -0.00053 -0.00041 0.00010 0.00005 0.00002 0.00026 -0.00001 -0.00008 -0.00022 0.00015 0.00023 -0.00015 0.00008 0.00010 -0.00006 -0.00004 0.00000 0.00005 -0.00028 -0.00002 0.00039 -0.00013 -0.00004 0.00016 -0.00012 0.00006 -0.00008 0.00002 0.00017 -0.00018 0.00001 -0.00012 0.00013 0.00000 -0.00011 0.00018 -0.00007 -0.00006 -0.00041 -0.00029 0.00030 -0.00001 0.00053 0.00004 -0.00012 -0.00010 -0.00005 -0.00007 0.00028 0.00040 0.00048 -0.00086 -0.00076 -0.00097 -0.00063 -0.00050 0.00091 0.00077 0.00104 0.00192 0.00174 0.00182 0.00372 0.00353 0.00362 0.00162 0.00157 0.00135 -0.00028 -0.00033 -0.00056 0.00062 0.00055 0.00049 0.00076 0.00068 0.00063 0.00060 0.00052 0.00047 0.00197 0.00196 0.00227 0.00154 0.00153 0.00184 0.00186 0.00185 0.00216 -0.00278 -0.00261 -0.00296 -0.00279 -0.00282 -0.00265 0.00019 0.00010 0.00002 -0.00007 -0.00016 -0.00011 0.00001 0.00006 0.00004 -0.00005 0.00012 0.00004 0.00010 -0.00002 0.00017 0.00005 -0.00001 -0.00013 -0.00006 -0.00018 -0.00016 -0.00004 -0.00002 0.00010 0.00007 0.00012 0.00008 0.00009 0.00007 0.00031 0.00005 0.00028 -0.00002 -0.00011 -0.00006 -0.00011 0.00000 0.00001 -0.00013 0.00000 -0.00002 -0.00004 -0.00007 -0.00004 -0.00015 0.00001 -0.00001 -0.00006 -0.00004 -0.00009 0.00000 -0.00007 -0.00007 -0.00002 -0.00009 -0.00008 -0.00006 -0.00020 -0.00018 0.00029 -0.00020 -0.00023 -0.00003 0.00014 0.00003 -0.00002 0.00002 0.00016 -0.00027 0.00017 -0.00005 -0.00009 0.00007 0.00002 0.00013 -0.00010 -0.00007 0.00010 -0.00004 -0.00001 0.00000 -0.00009 0.00009 -0.00008 0.00008 0.00000 -0.00006 0.00010 -0.00005 0.00006 -0.00006 0.00000 0.00004 -0.00010 0.00007 -0.00009 0.00014 -0.00007 0.00000 0.00005 -0.00004 0.00004 0.00000 -0.00004 -0.00008 -0.00004 0.00012 0.00059 0.00081 -0.00120 -0.00112 -0.00125 -0.00066 -0.00057 0.00114 0.00112 0.00119 0.00066 0.00069 0.00045 0.00115 0.00118 0.00094 0.00009 0.00005 0.00004 -0.00041 -0.00046 -0.00046 0.00028 0.00062 0.00059 0.00035 0.00069 0.00066 0.00024 0.00058 0.00055 0.00090 0.00077 0.00089 0.00112 0.00098 0.00111 0.00129 0.00115 0.00128 -0.00099 -0.00113 -0.00118 -0.00132 -0.00130 -0.00144 -0.00008 -0.00006 0.00005 0.00008 0.00006 0.00022 -0.00008 0.00008 0.00021 -0.00002 0.00018 -0.00005 -0.00009 -0.00018 0.00011 0.00002 0.00007 0.00012 -0.00009 -0.00005 -0.00014 -0.00019 -0.00004 -0.00008 0.00020 0.00010 0.00031 0.00006 0.00079 0.00083 0.00024 0.00002 -0.00014 -0.00008 0.00008 -0.00007 0.00001 0.00017 -0.00014 -0.00006 0.00006 -0.00002 -0.00012 0.00001 0.00025 0.00007 0.00005 -0.00008 -0.00002 -0.00003 -0.00010 -0.00006 -0.00010 0.00000 0.00000 0.00000 -0.00052 -0.00092 -0.00071 -0.00012 -0.00010 -0.00018 -0.00001 0.00040 0.00003 -0.00010 -0.00021 0.00031 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00013 -0.00005 -0.00036 0.00008 0.00035 -0.00014 -0.00004 0.00007 -0.00003 -0.00001 -0.00001 0.00002 0.00012 -0.00008 -0.00004 -0.00006 0.00007 0.00000 -0.00007 0.00008 -0.00001 -0.00015 -0.00026 -0.00036 0.00030 0.00004 0.00049 0.00008 -0.00012 -0.00013 -0.00013 -0.00011 0.00040 0.00100 0.00129 -0.00205 -0.00188 -0.00222 -0.00130 -0.00107 0.00206 0.00189 0.00223 0.00258 0.00243 0.00227 0.00487 0.00472 0.00456 0.00171 0.00162 0.00139 -0.00069 -0.00079 -0.00102 0.00090 0.00117 0.00108 0.00111 0.00138 0.00129 0.00084 0.00110 0.00102 0.00287 0.00273 0.00316 0.00265 0.00250 0.00294 0.00315 0.00300 0.00344 -0.00377 -0.00374 -0.00414 -0.00410 -0.00411 -0.00408 0.00010 0.00005 0.00007 0.00001 -0.00010 0.00012 -0.00007 0.00015 0.00025 -0.00007 0.00030 -0.00001 0.00001 -0.00021 0.00028 0.00007 0.00006 -0.00002 -0.00016 -0.00023 -0.00031 -0.00023 -0.00005 0.00002 2.68192 2.81139 2.68298 2.81091 2.80593 2.78899 1.94541 2.94500 2.91356 2.12076 2.87473 2.08968 2.09862 2.69702 2.68311 2.08702 2.08914 2.08597 2.63897 2.06675 2.66362 2.68670 2.07139 2.63925 2.06538 2.11356 2.08738 2.08678 2.08636 2.08623 1.84271 1.84075 2.02716 1.93009 1.94201 1.87805 1.93332 1.94259 1.94906 1.87846 1.88229 1.98764 1.87973 1.88256 1.93624 1.90792 1.86507 2.09942 2.09741 2.08625 1.94615 1.91649 1.92766 1.88917 1.88046 1.90279 2.05371 2.11407 2.11540 2.22337 1.92776 2.13204 2.13473 2.07690 2.07151 1.93056 2.23115 2.12145 2.03819 2.12631 2.11868 1.99108 1.90649 1.92709 1.88689 1.87746 1.87066 1.88300 1.90211 1.90192 1.90283 1.90237 1.96971 -3.13537 0.00080 -0.00019 -2.06396 2.06293 0.00097 3.13495 -0.00047 2.06285 -2.06330 3.00668 -1.14152 0.95255 0.77216 2.90715 -1.28197 -0.89593 -3.00953 1.22073 1.33274 -0.78087 -2.83380 -3.01506 1.11308 -0.89417 1.14290 -1.01214 -3.01939 -0.91981 -3.07485 1.20108 1.11734 -0.97651 -3.07552 -3.07284 1.11650 -0.98251 -1.01242 -3.10626 1.07791 -1.81882 1.30816 0.30522 -2.85098 2.35761 -0.79859 3.12446 -0.01883 -0.00261 3.13728 -3.12532 0.02611 0.00177 -3.12998 3.13698 0.00139 -0.00291 -3.13850 -0.00115 -3.13569 3.13535 0.00081 0.00040 -3.13628 3.13218 -0.00450 -3.13492 0.00178 -0.00169 3.13501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000029 0.009411 0.002700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.766571e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 9 14 11 14 4 13 22 5 7 15 6 16 17 8 10 18 19 20 9 21 11 12 23 12 24 25 26 27 28 29 1.4191 1.4877 1.4196 1.4874 1.4844 1.4754 1.0293 1.5584 1.5419 1.1223 1.5212 1.1058 1.1105 1.4271 1.4199 1.1044 1.1055 1.1039 1.3965 1.0937 1.4094 1.4217 1.0961 1.3967 1.093 1.1185 1.1046 1.1043 1.1041 1.104 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 11 4 4 13 3 3 3 5 5 7 4 4 4 6 6 16 5 5 8 4 4 4 18 18 19 6 6 9 1 1 8 6 6 12 2 2 9 10 10 11 3 3 3 25 25 26 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 22 22 5 7 15 7 15 15 6 16 17 16 17 17 8 10 10 18 19 20 19 20 20 9 21 21 8 11 11 12 23 23 9 12 12 11 24 24 25 26 27 26 27 27 2 28 29 28 29 29 105.5795 105.4673 116.177 110.6388 111.3098 107.6109 110.7767 111.3129 111.6734 107.605 107.8458 113.8891 107.7125 107.8449 110.9401 109.3145 106.8594 120.2871 120.1727 119.5349 111.4988 109.8098 110.467 108.2372 107.7224 109.0303 117.6712 121.1232 121.2055 127.3907 110.4528 122.1557 122.3042 119.0023 118.6912 110.6166 127.8318 121.5501 116.7837 121.824 121.3916 114.0891 109.2491 110.4343 108.0933 107.5687 107.1529 107.8836 108.9899 108.9797 109.0314 109.004 112.8331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 14 14 11 11 11 13 13 13 22 22 22 4 4 4 22 22 22 3 3 3 7 7 7 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 5 5 10 10 5 5 8 8 6 6 21 21 1 1 8 8 6 6 23 23 2 2 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 11 11 14 14 14 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 8 11 2 28 29 9 12 1 28 29 5 7 15 5 7 15 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 8 10 8 10 8 10 9 21 9 21 12 23 12 23 1 11 1 11 2 12 2 12 11 24 11 24 10 24 10 -179.7008 -0.0282 0.107 -118.1486 118.3242 0.1299 179.6808 -0.1445 118.0844 -118.3462 172.1226 -65.5431 54.4472 43.9626 166.2968 -73.7129 -51.4309 -172.5261 69.8628 76.3999 -44.6953 -162.3064 -172.8022 63.7082 -51.2946 65.4197 -58.0699 -173.0727 -52.7495 -176.2392 68.758 63.8539 -56.106 -176.3956 -176.2129 63.8272 -56.4625 -58.1878 -178.1477 61.5626 -103.9946 75.1664 17.725 -163.114 135.3168 -45.5222 179.0127 -1.0816 -0.1536 179.7521 -179.0619 1.4896 0.1054 -179.3431 179.7214 0.0837 -0.1842 -179.8219 -0.0662 -179.6499 179.6266 0.0429 0.0196 -179.6945 179.4697 -0.2444 -179.6003 0.1151 -0.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410033 0.000000 7.007370 7.803048 0.000000 5.688549 6.388601 1.465818 0.000000 4.937276 5.596512 2.469979 1.546768 0.000000 3.669187 4.104960 3.818692 2.551874 1.492179 0.000000 5.245789 6.340608 2.428107 1.528717 2.554077 3.077201 0.000000 2.441271 3.574301 4.647475 3.378235 2.499485 1.396952 3.291190 0.000000 1.360965 2.273378 5.931578 4.579282 3.749072 2.375788 4.407969 1.379870 0.000000 4.104989 3.669031 4.632339 3.383112 2.505691 1.405978 4.107358 2.434717 2.752949 0.000000 2.273559 1.360829 6.474087 5.079232 4.245175 2.753070 5.164753 2.407581 1.376172 2.375715 0.000000 3.574336 2.441112 5.952424 4.619179 3.794523 2.434798 5.071577 2.828317 2.407442 1.396965 1.379739 0.000000 7.926835 8.705630 1.453315 2.400074 3.768787 4.949007 2.828442 5.701504 6.910513 5.661373 7.426521 6.907398 0.000000 1.442260 1.442203 8.056355 6.667390 5.902619 4.482554 6.341939 3.521170 2.163661 4.482471 2.163675 3.521066 8.950271 0.000000 5.959138 6.274932 2.104898 1.098472 2.155821 2.777604 2.147921 3.781245 4.774077 3.157555 4.999907 4.339863 2.636978 6.747339 0.000000 4.989093 6.027679 2.710382 2.179459 1.099266 2.124643 2.819676 2.632851 3.978140 3.345103 4.728599 4.512295 4.077770 6.117332 3.068831 0.000000 5.712692 6.063167 2.685884 2.174809 1.099072 2.121088 3.494623 3.337343 4.454274 2.628218 4.711460 3.997851 4.031173 6.547321 2.502661 1.743175 0.000000 6.064798 7.085551 2.745247 2.199929 3.521312 4.054962 1.094509 4.288894 5.291827 4.926955 5.972415 5.843847 2.544001 7.098298 2.494902 3.846057 4.350236 0.000000 5.306133 6.750678 2.692158 2.185185 2.846881 3.482722 1.095922 3.428298 4.630595 4.721315 5.602554 5.674042 3.203881 6.557170 3.074789 2.671415 3.824982 1.776011 0.000000 4.350406 5.418367 3.393344 2.180304 2.802404 2.749199 1.093915 2.687002 3.582061 3.693931 4.334681 4.411960 3.830495 5.379847 2.509760 3.169302 3.817538 1.727937 1.769402 0.000000 2.737304 4.419959 4.552732 3.462509 2.732362 2.172228 3.078307 1.084700 2.146800 3.427027 3.389111 3.912874 5.580906 4.063723 4.117245 2.472938 3.694217 4.090400 2.873528 2.615246 0.000000 7.484790 8.061580 1.020173 2.037866 2.635233 4.029146 3.319465 5.062705 6.314910 4.633212 6.708165 6.013069 2.030773 8.451939 2.389762 2.970005 2.412354 3.674910 3.633885 4.179564 5.103606 0.000000 5.191414 4.573315 4.494791 3.442356 2.716641 2.168576 4.474535 3.419306 3.840278 1.087331 3.361839 2.147072 5.477902 5.509683 3.011709 3.678863 2.444483 5.192225 5.175858 4.257824 4.328582 4.285199 0.000000 4.428087 2.750641 6.709069 5.422896 4.667509 3.421133 5.973762 3.912346 3.393837 2.163143 2.154628 1.084035 7.604124 4.075569 4.984105 5.456212 4.702106 6.667096 6.654837 5.329952 4.996872 6.669034 2.481059 0.000000 8.020868 8.544804 2.131264 2.598686 4.052062 5.031987 3.073683 5.875649 6.957902 5.512361 7.305483 6.686764 1.095222 8.911919 2.363266 4.606851 4.265528 2.624511 3.747382 3.885767 5.923838 2.498327 5.236685 7.273269 0.000000 8.928830 9.695803 2.080515 3.331621 4.534505 5.830413 3.878792 6.644645 7.891465 6.506081 8.392468 7.805061 1.095921 9.966624 3.556822 4.752333 4.608487 3.599432 4.118660 4.906497 6.498642 2.277063 6.213668 8.463914 1.760384 0.000000 7.889080 8.903311 2.126777 2.830458 4.229445 5.309844 2.653408 5.819261 7.016166 6.175109 7.678107 7.338576 1.093961 8.988740 3.226471 4.381874 4.711273 2.128404 2.824905 3.669564 5.536679 2.945292 6.156783 8.111417 1.794009 1.745090 0.000000 2.072225 2.072102 8.570047 7.152748 6.584562 5.191431 6.653086 4.209398 2.915801 5.191339 2.915801 4.209283 9.328030 1.096172 7.173881 6.841443 7.302831 7.281702 6.905623 5.616481 4.671071 9.041517 6.197555 4.682327 9.227371 10.382044 9.284130 0.000000 2.072060 2.072028 8.836936 7.495464 6.584136 5.191126 7.223706 4.209399 2.916194 5.191028 2.916164 4.209241 9.816241 1.096012 7.640206 6.691032 7.164218 8.038189 7.344788 6.311332 4.668920 9.192033 6.197795 4.682383 9.837642 10.804175 9.866302 1.781641 0.000000 1.9335087 0.3106250 0.2864344 -9.95837 -9.91953 -9.90501 -9.90350 -9.89996 -9.89983 -9.89712 -9.88758 -9.86891 -1.06895 -0.98107 -0.83264 -0.79515 -0.72267 -0.69177 -0.67553 -0.63613 -0.61279 -0.59485 -0.57457 -0.55406 -0.51164 -0.47413 -0.47299 -0.47039 -0.44506 -0.44041 -0.40959 -0.39653 -0.39544 -0.38382 -0.36787 -0.36015 -0.35883 -0.33896 -0.33617 -0.33208 -0.32834 -0.32340 -0.31327 -0.29776 -0.29424 -0.29000 -0.26472 -0.21736 -0.17589 -0.16751 -0.03077 -0.01748 0.05850 0.06444 0.07175 0.08097 0.10461 0.10822 0.11076 0.11901 0.12432 0.13364 0.13920 0.14634 0.14918 0.16257 0.16625 0.17823 0.17848 0.18078 0.18947 0.19479 0.19617 0.20817 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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 1.13233 0.85927 0.95388 0.89212 0.99918 1.14798 1.29944 0.15969 0.34833 0.42775 1.13233 0.85927 0.95362 0.89141 1.07904 1.05713 1.31122 0.26234 0.22883 0.44091 1.15940 0.83090 0.84138 0.76797 0.90621 1.06568 1.07216 0.08552 0.24339 0.28677 1.17438 0.81412 0.73724 0.53079 0.80021 0.90344 0.88544 -0.00898 0.14536 0.08188 1.17422 0.81409 0.72252 0.69221 0.87342 0.93404 0.89317 0.10572 0.23769 0.16381 1.17434 0.81397 0.75530 0.35652 0.90704 0.90554 0.79711 -0.14659 -0.26534 0.12996 1.17420 0.81428 0.72517 0.69177 0.93376 0.87549 0.92361 0.23404 0.14107 0.24512 1.17425 0.81401 0.74491 0.53390 0.90232 0.93879 0.82817 0.12303 0.22653 0.24810 1.17425 0.81385 0.77486 0.25695 0.91897 0.82323 0.88286 -0.02156 0.02856 0.17961 1.17433 0.81406 0.74839 0.53983 0.90992 0.92173 0.80494 0.13949 0.14975 0.22790 1.17424 0.81389 0.77418 0.26564 0.77902 0.97721 0.87263 -0.01245 0.03258 0.18183 1.17428 0.81409 0.74665 0.51785 0.91899 0.92017 0.82000 0.05278 0.14229 0.23417 1.17422 0.81437 0.73420 0.68082 0.88719 0.95007 0.87000 0.16935 0.23837 0.15332 1.17445 0.81398 0.77261 0.59979 0.84126 0.73146 0.98568 0.07154 0.07110 0.19829 0.52399 0.26688 0.51429 0.25447 0.51807 0.28303 0.51747 0.24589 0.51180 0.26416 0.51508 0.23878 0.51627 0.20992 0.51497 0.24000 0.51994 0.23821 0.51637 0.23277 0.51990 0.28459 0.51769 0.26087 0.51821 0.24188 0.52020 0.24506 0.52020 0.24442 -0.1880 0.7824 -0.9003 1.2075 -76.3941 -81.3678 -86.1081 -7.8580 2.9935 1.4882 4.8959 -0.0778 -4.8181 -7.8580 2.9935 1.4882 59.8962 21.2169 5.9105 6.2367 -1.4065 -13.8150 17.8817 -1.4434 -1.8562 -2.0904 -3849.3804 -606.8437 -277.9340 -213.2388 69.3534 17.2897 -16.5402 -23.6961 -4.8079 -772.7953 -755.7114 -148.4126 50.3964 -27.1366 -11.3702 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:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405138 0.000000 7.279260 7.937257 0.000000 5.953442 6.521635 1.484417 0.000000 5.076872 5.735537 2.456006 1.558416 0.000000 3.775069 4.215253 3.837211 2.581239 1.521200 0.000000 5.641061 6.528376 2.490904 1.541863 2.565314 3.139834 0.000000 2.524108 3.652537 4.811187 3.556254 2.557429 1.427113 3.567664 0.000000 1.419102 2.326086 6.077021 4.727604 3.819141 2.416217 4.652638 1.396545 0.000000 4.181290 3.764393 4.548269 3.294753 2.549796 1.419917 4.026896 2.459804 2.775620 0.000000 2.323364 1.419609 6.541981 5.148031 4.331183 2.810292 5.288682 2.455981 1.409391 2.400316 0.000000 3.646719 2.529464 5.919882 4.588738 3.873285 2.488987 5.059101 2.883475 2.448887 1.421705 1.396674 0.000000 8.415069 8.970540 1.475431 2.512517 3.827724 5.067571 3.073321 6.037156 7.229064 5.609308 7.610353 6.921305 0.000000 1.487671 1.487441 8.353888 6.959214 6.126460 4.678621 6.726245 3.684562 2.315389 4.655918 2.313880 3.685011 9.435447 0.000000 6.161494 6.317855 2.161959 1.122297 2.178576 2.756324 2.167370 3.912130 4.858205 2.959793 4.974273 4.189757 2.775677 6.965524 0.000000 5.115379 6.193776 2.699139 2.167995 1.105849 2.177010 2.763862 2.666458 4.049275 3.452130 4.852181 4.653756 4.124649 6.341917 3.081405 0.000000 5.808627 6.217670 2.600216 2.173164 1.110533 2.159825 3.502804 3.355073 4.501468 2.752055 4.811236 4.131576 3.971220 6.753350 2.540039 1.780037 0.000000 6.519348 7.279763 2.800332 2.201196 3.533352 4.117245 1.104433 4.590485 5.568133 4.810990 6.094850 5.793521 2.811349 7.523087 2.507286 3.795868 4.351510 0.000000 5.761487 7.008750 2.714153 2.180545 2.839145 3.570161 1.105494 3.730637 4.925642 4.704151 5.795816 5.738927 3.397929 7.004364 3.090905 2.584433 3.794975 1.790554 0.000000 4.739152 5.590715 3.447439 2.187720 2.789080 2.781777 1.103860 2.948074 3.818489 3.588977 4.441822 4.378514 4.089309 5.752828 2.513874 3.079322 3.823467 1.783398 1.799009 0.000000 2.831453 4.499685 4.809604 3.730273 2.785356 2.201419 3.505458 1.093669 2.174656 3.459025 3.448625 3.977064 6.052598 4.221536 4.348962 2.452296 3.673543 4.560158 3.337807 3.020875 0.000000 7.599388 8.125556 1.029341 2.083310 2.539879 3.970452 3.381780 5.081505 6.335700 4.551321 6.707588 5.969126 2.083333 8.629601 2.557702 2.842210 2.228738 3.781616 3.598347 4.228095 5.158177 0.000000 5.276328 4.681639 4.296665 3.245234 2.739372 2.174122 4.278076 3.448117 3.871662 1.096103 3.394000 2.172318 5.239902 5.691833 2.671783 3.784356 2.597067 4.928388 5.049248 4.056897 4.361622 4.149379 0.000000 4.498886 2.842932 6.631012 5.352166 4.752544 3.483108 5.905541 3.976411 3.444218 2.203304 2.176128 1.092960 7.529098 4.229144 4.776305 5.616339 4.863143 6.536153 6.674105 5.247531 5.069971 6.615106 2.524480 0.000000 8.617628 8.886885 2.185167 2.795104 4.184431 5.226252 3.436782 6.311471 7.374595 5.493946 7.559431 6.735157 1.118464 9.497609 2.589350 4.725216 4.261487 3.030301 4.044895 4.288763 6.502017 2.611394 4.985470 7.204441 0.000000 9.341814 9.932771 2.114658 3.440871 4.557310 5.914126 4.083306 6.906278 8.149472 6.466573 8.549230 7.824249 1.104650 10.397256 3.747778 4.740092 4.516004 3.850587 4.239483 5.132239 6.865032 2.342170 6.023786 8.413860 1.799618 0.000000 8.440774 9.169390 2.129341 2.868049 4.277801 5.422612 2.836217 6.192278 7.368063 6.087014 7.861582 7.321877 1.104306 9.509249 3.245977 4.433877 4.659702 2.303315 3.024639 3.874302 6.089426 2.979385 5.870030 7.990079 1.793347 1.777435 0.000000 2.121598 2.121928 8.862062 7.430204 6.781776 5.363155 7.005526 4.351763 3.044574 5.341708 3.043243 4.353185 9.836387 1.104103 7.400897 7.004479 7.501385 7.692604 7.302925 5.960785 4.813224 9.237783 6.359319 4.823204 9.863432 10.844399 9.809488 0.000000 2.121378 2.121487 9.111094 7.768457 6.784723 5.361051 7.623611 4.350331 3.045647 5.339336 3.044770 4.352011 10.271112 1.103983 7.819898 6.927765 7.320575 8.478413 7.831553 6.699449 4.810623 9.310050 6.353534 4.820023 10.372854 11.191235 10.389998 1.839514 0.000000 1.9780527 0.2886759 0.2709713 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= 167 167 167 167 167 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 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= 5954 LenP2D= 20062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.65D-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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.217216992919 -632.278683245612 -0.061466252693 -632.447437484970 -0.168754239359 -632.458002733258 -0.010565248288 -632.478664841744 -0.020662108486 -632.479534800488 -0.000869958744 -632.479561696669 -0.000026896181 -632.479569653106 -0.000007956436 -632.479466938714 0.000102714392 -632.479466692636 0.000000246077 -632.479467141674 -0.000000449038 -632.479467167504 -0.000000025830 -632.479467171306 -0.000000003801 -632.479467171541 -0.000000000235 -632.479467171564 -0.000000000023 -632.479467171584 -0.000000000020 -632.479467172 16 6.306261347368e+02 -3.248588146809e+03 1.098654900908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 4160749568 MDV= 4055001501 LenX= 4055001501 LenY= 4054972160 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. -7.39642751e-02 3.07810866e-01 -3.54222862e-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 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 0.012214549 -0.019029401 0.002284624 0.023754440 0.001346953 -0.006976976 0.002206797 -0.001162875 0.007657644 0.007591495 -0.011651309 0.008066600 -0.008446310 -0.001498209 0.007109623 -0.010712253 0.010503352 0.000489660 0.009795753 -0.003733396 -0.006975206 0.001082251 -0.009228105 0.003557331 -0.043558464 0.001434593 0.011620342 -0.004873828 0.001346952 -0.000131768 -0.027516467 0.035536147 -0.003043865 0.002502945 0.013177071 -0.005222145 -0.022361366 -0.000703650 0.004870866 0.065892537 -0.033384712 -0.008850181 0.005293225 0.008367162 -0.011820302 -0.005024363 -0.005801059 0.001161959 -0.004412894 0.006580299 -0.000034186 -0.006010253 -0.000067752 -0.002760970 -0.002561082 -0.002483165 0.005665247 0.007747593 0.001332556 0.000270626 -0.002598098 -0.004660025 0.002614132 -0.002653140 0.007614509 0.008077177 -0.004141872 0.003704630 0.000736122 0.004367584 0.004671373 -0.002479544 0.002235957 0.003306671 -0.014751200 -0.007108428 0.001575822 0.001645452 0.002344781 -0.004447113 -0.002200946 0.000663554 -0.003180055 -0.006534651 0.004285357 0.000532735 0.005954537 0.065892537 0.012502381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.503969935220 -632.504005701629 -0.000035766408 -632.504005366598 0.000000335030 -632.504005897625 -0.000000531026 -632.504005908293 -0.000000010668 -632.504005917009 -0.000000008716 -632.504005917174 -0.000000000165 -632.504005917183 -0.000000000009 -632.504005917189 -0.000000000006 -632.504005917 9 6.294063988622e+02 -3.207919902854e+03 1.079193709267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 4160749568 MDV= 4055001501 LenX= 4055001501 LenY= 4054972160 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. (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 -18.809023 -18.808666 -13.975001 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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 1.13241 0.85926 0.95372 0.90903 0.96274 1.16440 1.27857 0.18174 0.39006 0.43916 1.13241 0.85926 0.95362 0.90883 1.03384 1.08456 1.28745 0.26990 0.28932 0.44811 1.15936 0.83103 0.83229 0.76720 0.89664 1.12494 1.01846 0.09093 0.34596 0.24565 1.17444 0.81415 0.73540 0.54445 0.78693 0.89808 0.87532 -0.00789 0.14395 0.06383 1.17427 0.81411 0.72140 0.70682 0.86080 0.93038 0.88355 0.11243 0.25249 0.15690 1.17440 0.81402 0.75358 0.39652 0.89366 0.88106 0.80146 -0.14204 -0.21987 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C C C C C C C C H H H H H H H H H H H H H H H -0.271095 -0.267296 -0.312460 -0.028654 -0.613158 0.553234 -0.708046 -0.537051 0.195275 -0.396237 0.160411 -0.337486 -0.639152 -0.201992 0.197658 0.233662 0.195066 0.218352 0.218943 0.232473 0.262035 0.253135 0.234453 0.247579 0.189579 0.218046 0.232429 0.235016 0.235280 0.00000 -9.72694530e-02 3.36056403e-01 -1.95542772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2472 0.8542 -0.4970 1.0187 -74.4120 -82.7097 -85.8011 -8.1735 1.4681 1.2789 6.5623 -1.7355 -4.8268 -8.1735 1.4681 1.2789 68.2605 20.3967 7.3402 5.7981 -1.9426 -4.8212 10.5167 0.8269 -3.4678 -1.2225 -4002.8767 -571.9357 -314.3768 -213.8272 26.2025 33.0687 6.2946 -49.4990 22.4000 -838.4321 -799.4917 -142.1624 73.7121 -39.4536 -1.5849 0 -632.5040059 4.654E-9 6.222E-5 4.8788893,-1.2902655,-3.5886238,-6.0768127,1.0915107,0.9508011 C01 [X(C11H15N1O2)] -0.0972695 0.3360564 -0.1955428 @ 0.000021732 -0.000136989 0.000022284 0.000123505 0.000031302 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0.000028929 0.000023086 178.12319999999994 AuxInfo=1/0/N:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000001615 EM64L-G09RevD.01 11-Apr-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:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6237.inp" -scrdir="/scratch/" chk=000001615-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 000001615 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| 0.000201 0.000074 0.035440 0.010585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.402561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.8158022871 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:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405138 0.000000 7.279260 7.937256 0.000000 5.953442 6.521635 1.484416 0.000000 5.076871 5.735536 2.456006 1.558417 0.000000 3.775069 4.215253 3.837211 2.581239 1.521200 0.000000 5.641062 6.528376 2.490904 1.541864 2.565314 3.139835 0.000000 2.524108 3.652537 4.811187 3.556254 2.557428 1.427113 3.567664 0.000000 1.419101 2.326086 6.077021 4.727605 3.819140 2.416217 4.652639 1.396545 0.000000 4.181289 3.764392 4.548270 3.294754 2.549797 1.419916 4.026897 2.459804 2.775620 0.000000 2.323364 1.419608 6.541981 5.148032 4.331183 2.810292 5.288684 2.455981 1.409391 2.400316 0.000000 3.646718 2.529464 5.919882 4.588739 3.873285 2.488987 5.059102 2.883475 2.448888 1.421705 1.396675 0.000000 8.415069 8.970539 1.475431 2.512517 3.827724 5.067571 3.073321 6.037156 7.229064 5.609308 7.610354 6.921305 0.000000 1.487670 1.487441 8.353888 6.959214 6.126460 4.678620 6.726245 3.684562 2.315388 4.655917 2.313880 3.685011 9.435446 0.000000 6.161494 6.317854 2.161958 1.122297 2.178577 2.756325 2.167370 3.912130 4.858206 2.959794 4.974274 4.189757 2.775677 6.965524 0.000000 5.115379 6.193777 2.699139 2.167996 1.105849 2.177011 2.763863 2.666458 4.049276 3.452131 4.852181 4.653756 4.124649 6.341917 3.081406 0.000000 5.808626 6.217670 2.600216 2.173164 1.110533 2.159825 3.502805 3.355073 4.501469 2.752055 4.811236 4.131577 3.971220 6.753350 2.540040 1.780037 0.000000 6.519348 7.279763 2.800332 2.201197 3.533352 4.117246 1.104433 4.590485 5.568134 4.810991 6.094851 5.793522 2.811348 7.523087 2.507286 3.795869 4.351511 0.000000 5.761486 7.008749 2.714153 2.180546 2.839146 3.570162 1.105494 3.730636 4.925642 4.704151 5.795817 5.738927 3.397929 7.004363 3.090905 2.584434 3.794976 1.790554 0.000000 4.739152 5.590715 3.447438 2.187721 2.789080 2.781778 1.103860 2.948074 3.818489 3.588977 4.441823 4.378514 4.089309 5.752828 2.513874 3.079322 3.823468 1.783398 1.799008 0.000000 2.831453 4.499685 4.809604 3.730274 2.785356 2.201420 3.505459 1.093670 2.174656 3.459025 3.448625 3.977065 6.052598 4.221535 4.348963 2.452297 3.673543 4.560159 3.337808 3.020875 0.000000 7.599388 8.125556 1.029341 2.083310 2.539879 3.970453 3.381780 5.081505 6.335700 4.551322 6.707589 5.969126 2.083333 8.629601 2.557702 2.842210 2.228738 3.781617 3.598348 4.228095 5.158178 0.000000 5.276328 4.681639 4.296665 3.245235 2.739372 2.174121 4.278077 3.448117 3.871662 1.096103 3.394000 2.172318 5.239902 5.691832 2.671784 3.784357 2.597068 4.928388 5.049248 4.056898 4.361623 4.149379 0.000000 4.498886 2.842932 6.631011 5.352166 4.752544 3.483108 5.905541 3.976411 3.444218 2.203304 2.176127 1.092959 7.529097 4.229145 4.776304 5.616339 4.863143 6.536154 6.674105 5.247531 5.069971 6.615106 2.524479 0.000000 8.617628 8.886885 2.185166 2.795103 4.184431 5.226252 3.436782 6.311471 7.374595 5.493946 7.559431 6.735157 1.118463 9.497609 2.589350 4.725216 4.261487 3.030301 4.044895 4.288763 6.502017 2.611395 4.985471 7.204441 0.000000 9.341814 9.932770 2.114658 3.440870 4.557310 5.914126 4.083306 6.906277 8.149472 6.466573 8.549231 7.824249 1.104650 10.397256 3.747778 4.740092 4.516004 3.850587 4.239483 5.132239 6.865032 2.342170 6.023786 8.413859 1.799618 0.000000 8.440774 9.169390 2.129340 2.868049 4.277801 5.422612 2.836217 6.192277 7.368064 6.087014 7.861582 7.321877 1.104306 9.509248 3.245977 4.433877 4.659702 2.303315 3.024639 3.874302 6.089427 2.979385 5.870030 7.990078 1.793347 1.777435 0.000000 2.121599 2.121929 8.862062 7.430205 6.781776 5.363156 7.005527 4.351763 3.044574 5.341708 3.043244 4.353185 9.836387 1.104104 7.400898 7.004479 7.501386 7.692604 7.302925 5.960786 4.813224 9.237784 6.359320 4.823205 9.863433 10.844399 9.809488 0.000000 2.121378 2.121487 9.111094 7.768457 6.784722 5.361050 7.623611 4.350331 3.045646 5.339335 3.044769 4.352011 10.271111 1.103982 7.819897 6.927765 7.320575 8.478413 7.831552 6.699449 4.810623 9.310050 6.353533 4.820022 10.372854 11.191235 10.389998 1.839514 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:7,13,10,12,5,8,14,4,6,11,9,3,2,1/CRV:3.3,4.3,6.3,9.3,10.3,11.3/rA:29OONCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s8;s6;s2s9;s10s11;s3;s1s2;s4;s5;s5;s7;s7;s7;s8;s3;s10;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9780524 0.2886759 0.2709713 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= 5954 LenP2D= 20062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.65D-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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.263314022481 -632.315421669773 -0.052107647292 -632.472332672234 -0.156911002461 -632.482202118145 -0.009869445911 -632.502745644522 -0.020543526377 -632.503789623334 -0.001043978812 -632.503832706037 -0.000043082702 -632.503841863011 -0.000009156974 -632.503953953764 -0.000112090753 -632.503953727285 0.000000226479 -632.503954230312 -0.000000503027 -632.503954280512 -0.000000050200 -632.503954285958 -0.000000005446 -632.503954286279 -0.000000000321 -632.503954286317 -0.000000000038 -632.503954286315 0.000000000002 -632.503954286 16 6.294066665497e+02 -3.207920226255e+03 1.079193803131e+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= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 2.96D+02 9.99D+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= 1.08D+02 2.17D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 6.53D-01 1.08D-01. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 6.22D-04 2.48D-03. 49 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 4.07D-08 1.98D-05. 5 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.64D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 5.56D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.540 -9.110 119.311 -11.323 -5.479 88.595 299.620 -20.215 242.688 -34.949 -26.744 148.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1331.100S 2017-04-11T04:53:40.000+02:00 -18.80901 -18.80867 -13.97500 -10.01663 -9.96774 -9.96672 -9.92568 -9.91607 -9.91395 -9.91055 -9.90700 -9.90549 -9.89707 -9.87342 -1.02578 -0.94271 -0.81694 -0.78670 -0.71685 -0.68673 -0.67345 -0.63044 -0.60753 -0.58888 -0.56299 -0.54546 -0.50797 -0.46592 -0.46120 -0.45945 -0.44301 -0.43436 -0.40844 -0.39858 -0.39275 -0.38272 -0.36223 -0.35670 -0.35307 -0.33834 -0.33159 -0.32496 -0.31542 -0.31316 -0.31083 -0.30043 -0.29904 -0.28813 -0.26411 -0.21875 -0.18008 -0.16303 -0.03681 -0.02766 0.02735 0.05204 0.06800 0.06972 0.09654 0.10168 0.10661 0.11207 0.11592 0.12387 0.12663 0.13819 0.14271 0.15554 0.15912 0.16996 0.17332 0.17876 0.18555 0.18755 0.19119 0.19917 0.21154 0.22306 0.22972 0.23409 0.23660 0.24194 0.24652 0.27189 0.27841 0.28569 0.28997 0.30438 0.30801 0.31814 0.32529 0.33860 0.34472 0.35791 0.37014 0.37471 0.38127 0.38772 0.38875 0.40594 0.41099 0.41904 0.42546 0.43759 0.44093 0.45304 0.47232 0.50162 0.51309 0.51775 0.52348 0.55905 0.57725 0.58790 0.61624 0.63071 0.64116 0.65960 0.71549 0.75097 0.76167 0.76925 0.79287 0.81578 0.82101 0.83455 0.83674 0.87037 0.90411 0.93324 0.93815 0.94520 0.96214 0.99473 1.01269 1.04241 1.05452 1.05706 1.06747 1.07600 1.07831 1.10198 1.12563 1.13128 1.16166 1.16774 1.19726 1.21512 1.22483 1.30761 1.35568 1.35848 1.43952 1.50903 1.74479 1.75407 22.29938 22.45577 22.50205 22.54350 22.56810 22.58569 22.62877 22.66079 22.67905 22.70606 22.77917 31.51320 41.53144 41.54426 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 -0.271121 -0.267306 -0.312487 -0.028778 -0.612881 0.553604 -0.707918 -0.537124 0.195288 -0.396423 0.160360 -0.337524 -0.639195 -0.201970 0.197674 0.233528 0.194969 0.218337 0.218909 0.232441 0.262037 0.253156 0.234456 0.247592 0.189601 0.218057 0.232433 0.235009 0.235278 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 -0.271121 -0.267306 -0.059331 0.168896 -0.184384 0.553604 -0.038232 -0.275088 0.195288 -0.161967 0.160360 -0.089931 0.000896 0.268317 0.00000 -1.05922888e-01 3.60343183e-01 -1.39556073e-01 1.88540006e+02 -9.10992806e+00 1.19310530e+02 -1.13227268e+01 -5.47862965e+00 8.85950156e+01 -54.7059 -16.9133 -6.6876 -3.0978 -0.0010 -0.0008 -0.0005 29.1012 45.9348 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 -54.6843 28.2312 45.9027 60.9333 104.4644 169.5897 200.6169 221.8224 224.5020 237.4464 288.4089 320.4354 330.5385 412.7389 421.3912 444.1645 460.0022 520.1415 590.8652 618.0218 660.4716 679.1216 718.6453 753.2285 776.8993 803.3013 832.3248 842.4700 878.7229 883.7420 907.5985 928.4366 932.2771 978.8762 1036.7281 1055.7344 1060.3412 1065.5519 1085.7106 1106.8508 1119.1204 1130.6827 1168.9425 1182.9434 1183.4801 1214.6147 1255.6168 1270.0199 1284.9072 1322.9214 1339.1574 1365.1031 1382.2718 1395.3570 1437.3465 1438.0792 1456.4019 1464.5751 1470.5261 1475.1775 1477.8650 1485.2722 1488.5240 1497.2205 1609.8499 1628.7334 2828.1787 2869.9858 2963.3190 2985.1105 3007.9491 3024.2641 3042.5838 3076.2596 3083.4376 3083.9568 3090.2388 3133.5830 3165.5947 3178.6000 3435.3930 2.3362 3.4304 3.4013 4.5215 2.0900 5.1616 1.0433 4.5582 1.8319 3.7641 1.8274 5.7963 2.5760 3.0125 3.3240 2.1375 2.7216 5.5613 4.7422 3.8218 1.6475 9.0064 4.4156 4.8069 5.8830 1.5807 1.9520 9.5279 1.5790 1.5257 2.5960 1.4214 1.9312 5.3576 1.8473 2.1909 2.1649 1.4578 2.0687 1.2996 1.0362 1.3701 2.7177 1.6780 1.8739 1.5680 3.9951 1.3436 1.3522 1.4225 1.4258 1.2793 1.2256 4.0812 1.2822 3.2618 1.1654 1.0569 1.1372 1.1049 2.1955 1.0511 1.3082 1.0494 7.8084 8.3605 1.0810 1.0567 1.0642 1.0357 1.0533 1.0735 1.0967 1.1002 1.0993 1.1189 1.0994 1.0898 1.0930 1.0954 1.0743 0.0041 0.0016 0.0042 0.0099 0.0134 0.0875 0.0247 0.1321 0.0544 0.1250 0.0896 0.3507 0.1658 0.3024 0.3478 0.2485 0.3393 0.8865 0.9755 0.8601 0.4234 2.4473 1.3436 1.6068 2.0921 0.6010 0.7967 3.9843 0.7184 0.7020 1.2599 0.7219 0.9889 3.0247 1.1698 1.4388 1.4341 0.9752 1.4367 0.9381 0.7647 1.0320 2.1879 1.3835 1.5464 1.3629 3.7110 1.2768 1.3153 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