Gaussian 09 GINC-KIMIK2029 CBGUSER 000208225 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.11059999999992 1 1 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4489.inp" -scrdir="/scratch/" chk=000208225.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208225 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 15 15 10 11 6 13 14 5 8 9 6 12 13 14 25 10 16 17 11 18 19 20 21 22 23 13 24 15 26 27 28 1.4345 1.4325 1.3786 1.4187 1.1982 1.3894 1.5077 1.5075 1.3251 1.4061 1.3605 1.4856 1.032 1.5429 1.1153 1.1173 1.5457 1.1129 1.1156 1.1059 1.1105 1.1103 1.1059 1.3987 1.0895 1.4765 1.1056 1.1128 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 5 5 8 4 4 6 2 13 13 14 4 4 4 10 10 16 4 4 4 11 11 18 1 1 1 8 8 20 1 1 1 9 9 22 5 5 13 2 2 7 3 3 7 14 14 14 26 26 27 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 13 8 9 9 6 12 12 5 14 25 25 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 13 24 24 7 12 12 7 15 15 26 27 28 27 28 28 112.1353 107.4631 114.2294 113.571 112.4932 123.7536 124.7049 110.9441 108.7131 121.3669 118.0878 120.5447 107.1647 112.4428 110.0674 110.1647 109.6411 107.3573 106.8818 110.6695 112.1419 109.5458 109.6596 107.9275 109.8659 110.3452 102.8696 112.1985 111.1676 110.0087 109.6115 102.986 110.5065 111.1405 112.1203 110.1073 105.4552 126.6205 127.8749 117.1885 107.3871 135.4242 116.7959 130.7095 112.4945 113.804 110.4331 113.7383 105.6289 107.0004 105.6012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 6 6 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 12 4 4 6 6 14 14 25 25 13 13 25 25 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 24 24 3 3 3 7 7 7 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 11 11 11 6 13 13 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 8 20 21 9 22 23 5 7 12 6 12 6 12 10 16 17 10 16 17 11 18 19 11 18 19 2 2 13 24 13 24 2 12 2 12 3 15 3 15 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 2 7 2 7 26 27 28 26 27 28 62.7603 -61.4638 -178.7897 -63.1952 178.44 60.8641 1.9128 178.9433 -1.1613 12.9647 -176.7087 143.8135 -45.8598 -171.2512 67.555 -52.0834 57.3749 -63.8189 176.5427 170.5401 51.3198 -69.2571 -57.7566 -176.9769 62.4461 169.5388 -1.9553 -170.208 7.3901 1.1888 178.7869 179.7621 -0.0956 0.0463 -179.8114 0.6213 -179.4517 -179.6698 0.2571 -57.3906 65.7509 -170.5864 65.2301 -171.6284 -47.9657 -176.8326 -53.6911 69.9716 58.289 171.4641 -64.8221 178.234 -68.5909 55.1229 -63.4921 49.683 173.3968 0.0261 179.8935 -177.5316 2.3358 118.702 0.1098 -118.4034 -61.212 -179.8042 61.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6016 LenP2D= 20007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.70D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00512 0.00629 0.00948 0.01075 0.01159 0.01408 0.01584 0.01674 0.01829 0.02025 0.02077 0.02643 0.03167 0.03313 0.03633 0.04185 0.05036 0.05209 0.05469 0.05694 0.06148 0.06284 0.07391 0.07640 0.08603 0.08793 0.08890 0.09178 0.10815 0.11606 0.11940 0.13228 0.14692 0.15866 0.16019 0.16120 0.16471 0.16656 0.16910 0.19108 0.21342 0.22225 0.22664 0.24135 0.24905 0.25134 0.25444 0.27060 0.28168 0.29009 0.30188 0.31224 0.31918 0.32035 0.32158 0.32238 0.32411 0.32561 0.32953 0.33040 0.33047 0.33073 0.33091 0.34473 0.34912 0.35619 0.36781 0.38994 0.39150 0.40768 0.42530 0.44218 0.47351 0.50584 0.54351 0.57760 0.97818 RFO step: Lambda=-1.87020975D-06. 1 2 3 0.00183433 0.00000270 0.00000000 0.00000307 0.00000270 0.00000270 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.76792 2.76187 2.75917 2.63768 2.36474 2.59050 2.82621 2.82705 2.61474 2.64250 2.58190 2.73474 1.93854 2.91274 2.09576 2.08547 2.91868 2.08451 2.09484 2.09640 2.07949 2.08001 2.09712 2.63197 2.04473 2.85005 2.08938 2.07636 2.08945 1.90727 1.90753 2.01209 2.04507 2.07567 2.06801 2.21549 1.99914 1.78091 2.12970 2.06116 2.09232 1.90600 1.90678 1.89946 1.93409 1.92430 1.89279 1.90162 1.91774 1.91010 1.89634 1.92570 1.91227 1.93705 1.92536 1.85731 1.92659 1.90728 1.90881 1.93618 1.85923 1.92927 1.90506 1.92386 1.90889 1.82815 2.20790 2.24687 2.05325 1.90826 2.32165 2.07687 2.21101 1.99530 1.94186 1.90335 1.94143 1.89685 1.88273 1.89659 1.12867 -1.01234 -3.08118 -1.13336 3.07849 1.00631 0.03269 3.13015 -0.01730 0.15766 -3.02162 2.73277 -0.44651 -2.94531 1.21994 -0.84383 0.77326 -1.34467 2.87474 2.95347 0.87772 -1.22274 -0.77580 -2.85155 1.33118 3.07016 -0.03832 -3.07586 0.04281 0.02933 -3.13519 3.12399 -0.01005 -0.01646 3.13269 0.00121 -3.14155 -3.14155 -0.00113 -0.91201 1.22829 -2.95499 1.18926 -2.95362 -0.85372 -2.99820 -0.85790 1.24201 0.92061 2.96407 -1.22218 3.00968 -1.23004 0.86689 -1.17677 0.86670 2.96362 -0.00586 3.12863 -3.12383 0.01066 2.09439 0.00230 -2.08919 -1.04593 -3.13801 1.05368 0.00010 0.00011 -0.00008 0.00008 0.00069 0.00004 0.00000 0.00000 -0.00003 -0.00018 -0.00001 -0.00037 0.00002 0.00000 0.00000 0.00005 0.00001 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00010 0.00000 0.00021 -0.00001 -0.00003 0.00000 -0.00012 0.00009 -0.00009 0.00000 0.00009 -0.00010 0.00002 0.00008 -0.00011 0.00006 -0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00006 0.00003 0.00002 0.00000 0.00005 -0.00006 -0.00004 0.00001 0.00003 0.00000 0.00007 -0.00018 0.00012 -0.00006 -0.00013 0.00018 -0.00004 -0.00015 0.00019 -0.00010 -0.00008 -0.00006 0.00011 0.00006 0.00009 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00008 0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00004 0.00005 0.00003 0.00005 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00018 0.00020 -0.00014 0.00025 0.00027 0.00034 0.00012 0.00018 -0.00008 -0.00020 -0.00012 -0.00021 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00022 -0.00001 -0.00009 0.00000 -0.00012 -0.00005 -0.00011 -0.00030 -0.00033 0.00008 -0.00010 0.00003 0.00003 -0.00007 0.00016 -0.00008 -0.00017 0.00008 0.00001 0.00001 -0.00015 0.00022 -0.00010 -0.00002 -0.00002 -0.00008 -0.00002 0.00024 0.00009 -0.00007 0.00012 -0.00010 -0.00002 0.00000 0.00003 0.00013 -0.00009 0.00002 -0.00008 0.00000 0.00007 -0.00043 0.00035 -0.00015 -0.00012 0.00026 -0.00005 -0.00003 0.00008 -0.00032 -0.00006 -0.00024 0.00030 0.00010 0.00025 -0.00013 0.00000 -0.00004 0.00019 0.00007 0.00004 0.00106 -0.00065 -0.00110 -0.00073 -0.00063 -0.00205 -0.00195 -0.00046 -0.00042 -0.00074 0.00085 0.00089 0.00057 0.00042 0.00059 0.00032 -0.00086 -0.00069 -0.00096 -0.00061 -0.00069 -0.00003 0.00009 0.00007 0.00019 0.00003 0.00061 0.00018 0.00076 0.00286 0.00299 0.00271 0.00284 -0.00047 -0.00058 -0.00066 -0.00048 -0.00058 -0.00066 -0.00029 -0.00039 -0.00047 0.00042 0.00060 0.00056 0.00029 0.00047 0.00043 0.00052 0.00070 0.00066 0.00065 0.00010 0.00054 0.00000 0.00018 0.00005 -0.00007 0.00005 -0.00008 -0.00021 0.00019 0.00018 -0.00034 0.00035 0.00063 0.00022 0.00005 -0.00006 -0.00005 -0.00025 -0.00008 -0.00068 0.00001 0.00001 -0.00005 0.00006 0.00017 0.00008 -0.00004 0.00002 -0.00003 -0.00005 0.00003 -0.00015 -0.00008 0.00057 -0.00001 -0.00012 -0.00002 -0.00102 0.00035 -0.00070 -0.00024 0.00053 -0.00036 0.00016 0.00014 -0.00019 0.00014 0.00001 -0.00015 -0.00008 -0.00027 -0.00015 0.00016 -0.00014 0.00047 -0.00012 -0.00016 0.00001 -0.00057 0.00022 0.00062 0.00000 -0.00005 -0.00057 0.00041 0.00013 0.00005 0.00028 -0.00056 -0.00015 0.00007 0.00031 0.00003 0.00022 -0.00091 0.00071 -0.00023 -0.00044 0.00067 -0.00009 -0.00047 0.00057 -0.00047 -0.00030 -0.00048 0.00054 0.00021 0.00056 0.00116 0.00067 0.00097 -0.00094 -0.00083 -0.00046 -0.00210 0.00180 0.00161 0.00272 0.00070 0.00220 0.00017 -0.00201 -0.00200 -0.00231 -0.00120 -0.00119 -0.00151 0.00252 0.00339 0.00273 0.00156 0.00243 0.00176 0.00017 0.00194 0.00091 0.00188 -0.00105 -0.00008 0.00013 0.00037 -0.00035 -0.00010 -0.00072 -0.00048 -0.00023 0.00001 -0.00034 -0.00012 0.00028 -0.00062 -0.00040 0.00000 -0.00002 0.00020 0.00060 -0.00022 -0.00070 -0.00043 -0.00082 -0.00131 -0.00104 -0.00029 -0.00078 -0.00051 -0.00041 -0.00063 -0.00137 -0.00160 0.00046 0.00028 0.00008 0.00020 0.00002 -0.00018 0.00037 0.00038 -0.00048 0.00059 0.00089 0.00056 0.00018 0.00012 -0.00013 -0.00045 -0.00020 -0.00089 0.00000 0.00000 -0.00005 0.00002 0.00013 0.00005 -0.00004 0.00003 -0.00002 -0.00005 0.00004 -0.00019 -0.00007 0.00079 -0.00002 -0.00021 -0.00002 -0.00114 0.00030 -0.00080 -0.00053 0.00021 -0.00028 0.00006 0.00017 -0.00016 0.00007 0.00017 -0.00024 -0.00024 -0.00019 -0.00015 0.00018 -0.00029 0.00069 -0.00021 -0.00018 -0.00001 -0.00066 0.00020 0.00086 0.00009 -0.00012 -0.00045 0.00031 0.00011 0.00005 0.00031 -0.00044 -0.00024 0.00008 0.00022 0.00003 0.00030 -0.00134 0.00106 -0.00038 -0.00056 0.00093 -0.00014 -0.00051 0.00065 -0.00080 -0.00037 -0.00072 0.00084 0.00031 0.00081 0.00103 0.00067 0.00094 -0.00075 -0.00076 -0.00042 -0.00104 0.00114 0.00051 0.00198 0.00006 0.00015 -0.00178 -0.00247 -0.00242 -0.00306 -0.00034 -0.00029 -0.00093 0.00295 0.00399 0.00305 0.00069 0.00174 0.00080 -0.00044 0.00125 0.00089 0.00197 -0.00098 0.00010 0.00016 0.00099 -0.00017 0.00066 0.00214 0.00251 0.00248 0.00285 -0.00081 -0.00070 -0.00038 -0.00110 -0.00098 -0.00066 -0.00031 -0.00019 0.00013 0.00020 -0.00010 0.00013 -0.00054 -0.00083 -0.00060 0.00022 -0.00008 0.00015 0.00024 -0.00053 -0.00083 -0.00161 0.00064 0.00034 0.00001 0.00024 -0.00006 -0.00039 2.76829 2.76225 2.75869 2.63828 2.36564 2.59106 2.82638 2.82717 2.61461 2.64205 2.58169 2.73385 1.93855 2.91274 2.09571 2.08549 2.91882 2.08456 2.09480 2.09642 2.07947 2.07997 2.09716 2.63178 2.04466 2.85084 2.08935 2.07615 2.08943 1.90613 1.90783 2.01128 2.04453 2.07588 2.06772 2.21555 1.99931 1.78075 2.12977 2.06133 2.09209 1.90577 1.90658 1.89932 1.93427 1.92401 1.89348 1.90141 1.91756 1.91009 1.89567 1.92589 1.91313 1.93714 1.92523 1.85686 1.92689 1.90738 1.90886 1.93649 1.85879 1.92903 1.90515 1.92409 1.90893 1.82845 2.20656 2.24794 2.05288 1.90771 2.32258 2.07673 2.21050 1.99595 1.94106 1.90298 1.94071 1.89768 1.88305 1.89740 1.12971 -1.01167 -3.08023 -1.13411 3.07772 1.00589 0.03165 3.13129 -0.01679 0.15964 -3.02156 2.73292 -0.44829 -2.94779 1.21752 -0.84689 0.77291 -1.34496 2.87381 2.95642 0.88171 -1.21969 -0.77510 -2.84981 1.33198 3.06972 -0.03707 -3.07497 0.04478 0.02834 -3.13509 3.12415 -0.00906 -0.01663 3.13335 0.00335 -3.13904 -3.13907 0.00172 -0.91282 1.22760 -2.95536 1.18816 -2.95460 -0.85438 -2.99851 -0.85809 1.24213 0.92081 2.96397 -1.22206 3.00915 -1.23087 0.86628 -1.17654 0.86662 2.96378 -0.00562 3.12810 -3.12467 0.00906 2.09503 0.00264 -2.08918 -1.04568 -3.13807 1.05329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000685 0.000086 0.006128 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177395e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 15 15 10 11 6 13 14 5 8 9 6 12 13 14 25 10 16 17 11 18 19 20 21 22 23 13 24 15 26 27 28 1.4647 1.4615 1.4601 1.3958 1.2514 1.3708 1.4956 1.496 1.3837 1.3984 1.3663 1.4472 1.0258 1.5414 1.109 1.1036 1.5445 1.1031 1.1085 1.1094 1.1004 1.1007 1.1097 1.3928 1.082 1.5082 1.1057 1.0988 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 10 6 5 5 8 4 4 6 2 13 13 14 4 4 4 10 10 16 4 4 4 11 11 18 1 1 1 8 8 20 1 1 1 9 9 22 5 5 13 2 2 7 3 3 7 14 14 14 26 26 27 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 13 8 9 9 6 12 12 5 14 25 25 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 13 24 24 7 12 12 7 15 15 26 27 28 27 28 28 109.2786 109.2932 115.2841 117.1737 118.9269 118.488 126.9383 114.5423 102.0385 122.0229 118.0957 119.8814 109.2059 109.2503 108.8313 110.8154 110.2541 108.4487 108.955 109.8785 109.4406 108.6521 110.3343 109.5652 110.9848 110.3148 106.416 110.3853 109.279 109.3665 110.9349 106.526 110.5391 109.152 110.2293 109.3716 104.7454 126.5034 128.7362 117.6428 109.3354 133.0206 118.9961 126.6816 114.3223 111.2602 109.0539 111.2358 108.6813 107.8727 108.6664 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 11 11 10 10 10 13 6 6 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 12 4 4 6 6 14 14 25 25 13 13 25 25 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 24 24 3 3 3 7 7 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 10 10 10 11 11 11 6 13 13 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 8 20 21 9 22 23 5 7 12 6 12 6 12 10 16 17 10 16 17 11 18 19 11 18 19 2 2 13 24 13 24 2 12 2 12 3 15 3 15 1 20 21 1 20 21 1 20 21 1 22 23 1 22 23 1 22 23 2 7 2 7 26 27 28 26 27 64.6682 -58.003 -176.5383 -64.9365 176.3843 57.6573 1.8727 179.3442 -0.9915 9.0331 -173.126 156.5759 -25.5833 -168.7539 69.8976 -48.3481 44.3044 -77.0441 164.7102 169.2214 50.2899 -70.0577 -44.45 -163.3815 76.2709 175.9071 -2.1958 -176.2336 2.453 1.6802 -179.6331 178.9912 -0.5756 -0.9432 179.49 0.0693 -179.9978 -179.9974 -0.0645 -52.2543 70.3759 -169.3083 68.1395 -169.2302 -48.9145 -171.7843 -49.154 71.1618 52.7472 169.8289 -70.026 172.4422 -70.4761 49.669 -67.4237 49.658 169.8032 -0.3358 179.2575 -178.9824 0.611 119.9997 0.1321 -119.702 -59.9271 -179.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.11059999999992 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243131 0.000000 7.584745 4.148846 0.000000 2.815667 3.529006 5.168638 0.000000 4.159672 2.197355 4.223619 1.389379 0.000000 4.970551 1.378551 4.827327 2.394175 1.325084 0.000000 7.652387 2.372222 2.290730 4.902214 3.585854 3.521112 0.000000 2.437781 4.135566 6.568817 1.507684 2.433684 2.771892 5.978871 0.000000 2.434617 4.576673 5.211348 1.507543 2.424504 3.609005 5.494307 2.506971 0.000000 1.434531 5.599148 7.584727 2.454944 3.726640 4.261641 7.293365 1.542920 2.889585 0.000000 1.432475 5.914889 6.504981 2.452571 3.719569 4.819294 6.920262 2.889067 1.545664 2.378747 0.000000 5.145904 2.270449 2.818302 2.476332 1.406135 2.250583 2.553110 3.780049 2.969944 4.928334 4.368027 0.000000 6.340710 1.418676 2.735481 3.572297 2.231998 2.255400 1.360506 4.618762 4.282870 5.944027 5.698568 1.398703 0.000000 8.222301 3.760633 1.198169 5.613845 4.459330 4.735391 1.485583 6.888823 5.899598 8.059487 7.274148 3.143217 2.482340 0.000000 9.693829 4.825635 2.433812 7.059006 5.856756 5.969808 2.462823 8.288919 7.370822 9.499092 8.749025 4.589307 3.740316 1.476519 0.000000 2.750317 4.286695 6.902426 2.191070 2.817582 2.952731 6.204650 1.115272 2.834916 2.193355 3.359545 4.141539 4.870529 7.167427 8.536101 0.000000 3.398749 3.878310 6.831956 2.162777 2.670257 2.555029 5.937163 1.117336 3.471299 2.188146 3.876522 4.041564 4.614879 6.996213 8.323565 1.798830 0.000000 3.391781 4.657494 4.387014 2.166970 2.660887 3.967453 5.074959 3.472484 1.112935 3.879924 2.186032 2.640397 4.025679 5.221877 6.682052 3.858677 4.312201 0.000000 2.725364 4.755251 5.532278 2.187453 2.815243 3.809781 5.717437 2.819671 1.115582 3.335613 2.189481 3.368564 4.541579 6.160982 7.592761 2.692346 3.848806 1.802080 0.000000 2.093788 5.860453 7.652211 2.774759 4.024129 4.602541 7.443122 2.211985 3.332470 1.105875 2.661775 5.113762 6.134586 8.151447 9.576675 3.124962 2.517549 4.129383 4.042790 0.000000 2.000179 6.300598 8.601259 3.434758 4.601792 4.927665 8.167211 2.202546 3.855251 1.110494 3.277290 5.885062 6.807978 9.020791 10.443329 2.477480 2.610238 4.900462 4.095162 1.815641 0.000000 1.999867 6.770581 6.958890 3.433784 4.594445 5.729131 7.603833 3.859716 2.204456 3.278683 1.110271 5.088977 6.447592 7.820252 9.278098 4.129910 4.902993 2.598958 2.481365 3.624924 3.998855 0.000000 2.093997 6.162549 6.532389 2.762694 4.006802 5.130612 7.053606 3.320651 2.213440 2.658913 1.105872 4.545061 5.877436 7.336322 8.795136 4.053103 4.108717 2.523941 3.123283 2.461184 3.624901 1.816549 0.000000 5.208835 3.332654 2.382354 2.862534 2.234246 3.295328 3.038407 4.327890 2.875338 5.234040 4.176127 1.089483 2.239300 3.107026 4.577967 4.745043 4.754800 2.158630 3.366922 5.349049 6.265745 4.747517 4.267888 0.000000 8.377093 2.519255 3.215347 5.598810 4.231544 3.855066 1.032000 6.514232 6.325005 7.904241 7.755363 3.414860 2.058668 2.197789 2.618483 6.680995 6.336600 6.003721 6.497499 8.069431 8.706809 8.480839 7.907359 4.027521 0.000000 10.138684 5.010495 3.169156 7.512404 6.244356 6.219645 2.788492 8.654331 7.814962 9.950409 9.266624 5.061221 4.088405 2.172624 1.105629 8.769414 8.690339 7.198718 7.892956 10.131444 10.839150 9.769432 9.425652 5.164850 2.683724 0.000000 10.207606 5.797752 2.649907 7.688024 6.583616 6.855221 3.428593 9.005865 7.834975 10.127082 9.153926 5.235828 4.600205 2.136747 1.112806 9.280908 9.122670 7.029403 8.074002 10.173575 11.114229 9.592144 9.159054 5.007312 3.712659 1.767393 0.000000 10.171366 5.008328 3.167206 7.455625 6.235947 6.221338 2.791197 8.629631 7.939332 9.843394 9.272197 5.053430 4.085417 2.171973 1.105807 8.954532 8.531642 7.296534 8.255222 9.833730 10.776734 9.889572 9.230133 5.142756 2.691563 1.777682 1.767211 0.000000 1.6272588 0.2611253 0.2287733 -14.24967 -14.21994 -10.20717 -10.18323 -10.13421 -10.09658 -10.08791 -10.07951 -10.07587 -10.04290 -1.30547 -1.17283 -1.16380 -1.08939 -1.05251 -1.01791 -0.94571 -0.86085 -0.84798 -0.84375 -0.79716 -0.75792 -0.73934 -0.70735 -0.69711 -0.66431 -0.65705 -0.64423 -0.62611 -0.59366 -0.58282 -0.57810 -0.56932 -0.56659 -0.55181 -0.54957 -0.53560 -0.53203 -0.51416 -0.50435 -0.49441 -0.49067 -0.47497 -0.46889 -0.46671 -0.45387 -0.39148 -0.39026 -0.38865 -0.38463 -0.33897 -0.26676 -0.21319 -0.16714 -0.16277 -0.12838 -0.09864 -0.07754 -0.07377 -0.05804 -0.04472 -0.04396 -0.03134 -0.01841 -0.01254 -0.00901 0.00230 0.00525 0.01452 0.02194 0.02250 0.03366 0.04342 0.04973 0.05329 0.05630 0.06684 0.07382 0.08006 0.08901 0.09647 0.09939 0.10951 0.12192 0.13069 0.13908 0.15077 0.15874 0.16527 0.17499 0.18523 0.19036 0.19623 0.21000 0.21308 0.21813 0.22768 0.23636 0.24456 0.24888 0.26028 0.27365 0.28146 0.31617 0.32515 0.35064 0.36499 0.36978 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13235 0.85938 0.94880 0.88339 1.16836 1.23986 1.02629 0.37551 0.37811 0.19581 1.13263 0.85884 0.98735 0.90603 0.95233 1.20416 1.19922 0.18395 0.35650 0.35816 1.13245 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0.95904 0.10435 0.23500 0.23191 0.50237 0.22474 0.50086 0.22661 0.50884 0.25374 0.50298 0.22320 0.51139 0.26086 0.50626 0.23413 0.50638 0.23594 0.51090 0.26307 0.48788 0.15906 0.47620 0.15238 0.49720 0.22757 0.49458 0.21158 0.49706 0.22729 4.3718 0.7279 1.1069 4.5682 -27.6611 -83.5390 -81.1151 6.4523 -1.0164 1.4014 36.4439 -19.4339 -17.0100 6.4523 -1.0164 1.4014 246.5641 -2.2195 -26.1620 -7.1057 16.0737 26.3690 -15.0643 -2.5697 -11.5143 -9.0431 -3616.1982 -431.1405 -485.0242 -64.8763 -83.8027 -32.6448 -162.8736 118.8683 -156.1156 -806.6501 -790.7632 -157.4705 -14.6674 50.4497 0.3368 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 0 200.11059999999992 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.267091 0.000000 7.560622 4.170085 0.000000 2.836021 3.522522 5.144260 0.000000 4.180846 2.211132 4.197641 1.370833 0.000000 4.952807 1.460087 4.929286 2.367093 1.383662 0.000000 7.650110 2.363170 2.327206 4.880887 3.565792 3.606995 0.000000 2.477544 4.113250 6.533563 1.495564 2.422225 2.680660 5.940767 0.000000 2.476819 4.626309 5.107908 1.496008 2.447521 3.685971 5.467776 2.576656 0.000000 1.464722 5.590402 7.586761 2.475712 3.727259 4.178025 7.287587 1.541358 2.921914 0.000000 1.461520 5.950660 6.495136 2.474792 3.742335 4.835927 6.936584 2.919183 1.544501 2.386424 0.000000 5.168437 2.274955 2.799524 2.477603 1.398351 2.340350 2.530442 3.768447 2.952054 4.949770 4.406552 0.000000 6.342295 1.395801 2.778976 3.549511 2.210572 2.329556 1.366281 4.574598 4.277222 5.930910 5.721945 1.392777 0.000000 8.191912 3.715286 1.251368 5.566618 4.402325 4.788188 1.447160 6.821917 5.817510 8.036131 7.268049 3.090961 2.461276 0.000000 9.697247 4.836936 2.468875 7.053771 5.848269 6.076417 2.483297 8.268139 7.320534 9.518320 8.770570 4.578485 3.770199 1.508182 0.000000 2.817940 4.215995 6.799669 2.135496 2.779725 2.834500 6.095794 1.109030 2.979468 2.195596 3.451714 4.072869 4.762407 7.025034 8.435180 0.000000 3.425990 3.824222 6.774768 2.126052 2.616636 2.398736 5.875463 1.103583 3.475132 2.184356 3.849591 3.995396 4.538572 6.902817 8.284711 1.795124 0.000000 3.411473 4.714433 4.355113 2.139404 2.680013 4.051932 5.098981 3.481825 1.103075 3.847374 2.166106 2.674011 4.066682 5.212660 6.695997 3.975817 4.223599 0.000000 2.804690 4.799602 5.221591 2.137951 2.813450 3.932058 5.576148 2.975947 1.108544 3.443474 2.191868 3.216881 4.445152 5.907295 7.372175 2.964082 3.964596 1.806829 0.000000 2.122350 5.848125 7.706035 2.818658 4.020432 4.502351 7.468649 2.190371 3.309430 1.109366 2.627674 5.163462 6.144586 8.176023 9.645798 3.108887 2.465828 4.009002 4.085837 0.000000 2.065756 6.234086 8.562954 3.420620 4.565477 4.778672 8.106080 2.169498 3.912895 1.100417 3.320270 5.863316 6.739905 8.945690 10.409730 2.454115 2.585626 4.896437 4.260669 1.803122 0.000000 2.064644 6.785131 6.842561 3.420327 4.587315 5.750428 7.556649 3.913076 2.170826 3.322142 1.100696 5.061573 6.421210 7.730393 9.207783 4.274480 4.900407 2.558798 2.451567 3.609947 4.114605 0.000000 2.122656 6.185389 6.631473 2.812090 4.027800 5.110456 7.120591 3.301291 2.191428 2.627529 1.109748 4.640268 5.936746 7.418190 8.904399 4.087900 4.007447 2.443550 3.106022 2.377281 3.610537 1.803717 0.000000 5.235608 3.328800 2.334116 2.875019 2.219527 3.373042 3.006009 4.325141 2.808861 5.278211 4.223439 1.082025 2.235307 3.053062 4.549602 4.676966 4.720242 2.170597 3.081333 5.444035 6.271856 4.696764 4.426240 0.000000 8.383070 2.518958 3.242609 5.584577 4.223714 3.943333 1.025831 6.485319 6.318640 7.902427 7.776880 3.396562 2.058928 2.150772 2.624585 6.581467 6.289505 6.035764 6.405075 8.092345 8.645973 8.447594 7.962971 3.994729 0.000000 10.095156 4.990619 3.187562 7.460184 6.205331 6.291722 2.777525 8.583471 7.761504 9.913110 9.265294 5.016362 4.081537 2.169418 1.105650 8.614915 8.604727 7.244342 7.678754 10.143675 10.741286 9.693351 9.506934 5.099635 2.664164 0.000000 10.145046 5.768034 2.614642 7.624060 6.516853 6.914522 3.409211 8.928710 7.703984 10.091081 9.108644 5.168369 4.584971 2.136318 1.098762 9.124215 9.030205 6.969108 7.746608 10.195594 11.030109 9.441376 9.221098 4.918706 3.693540 1.791083 0.000000 10.168628 4.986327 3.185844 7.439858 6.202481 6.293729 2.780458 8.598340 7.858859 9.856547 9.266963 5.020440 4.083679 2.169142 1.105688 8.844462 8.481979 7.240347 8.026927 9.892673 10.738098 9.790786 9.300196 5.102809 2.668775 1.787565 1.790946 0.000000 1.5879847 0.2631548 0.2286250 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= 170 171 172 172 172 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 6010 LenP2D= 20001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.50D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -755.725338288488 -754.416574025926 1.308764262562 -755.608805024725 -1.192230998799 -755.937348301889 -0.328543277164 -755.957742749588 -0.020394447698 -756.008778117445 -0.051035367857 -756.020540632488 -0.011762515043 -756.022233054053 -0.001692421565 -756.022366268368 -0.000133214315 -756.022372850285 -0.000006581917 -756.022375463346 -0.000002613061 -756.022356518913 0.000018944433 -756.022356490764 0.000000028149 -756.022356590583 -0.000000099819 -756.022356615606 -0.000000025023 -756.022356652497 -0.000000036891 -756.022356654040 -0.000000001543 -756.022356654176 -0.000000000136 -756.022356654171 0.000000000005 -756.022356654 19 7.531740699230e+02 -3.783089129852e+03 1.256838534087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72000780e+00 2.86389675e-01 4.35498827e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017272528 0.003937680 -0.008836908 0.021848461 -0.009863232 -0.011134805 -0.038680703 -0.049735366 -0.043981838 -0.008531290 0.017997398 -0.005261165 0.032465369 -0.024697170 -0.015188740 -0.056073729 0.036377067 0.036262806 0.006859584 -0.000145958 0.000244799 -0.001290118 0.002851095 0.018847920 0.003906514 -0.011739342 -0.010050684 -0.007752328 0.008855913 0.005984437 -0.000508567 -0.002461737 -0.013927902 0.011595440 -0.007624442 -0.008095903 -0.001764560 -0.002661966 -0.004062744 0.018940462 0.053558808 0.048588242 0.030377149 -0.009015336 -0.009959099 0.003520114 -0.005380052 -0.001869775 0.000827667 -0.003054896 -0.008526612 -0.004663422 0.002677567 0.004517953 0.000461787 -0.000730624 0.006674147 0.002607378 -0.000059335 0.003524833 0.008389450 -0.001218077 0.005619466 0.009135203 -0.002780621 0.002819078 0.003934323 -0.002335178 0.000052284 -0.001259987 0.004061591 0.003940361 -0.002377926 -0.003367563 -0.002956088 -0.004305628 0.002015247 0.001272021 -0.006080203 0.003343832 0.003413671 -0.004307912 0.001194698 0.002090243 0.056073729 0.016813414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -756.040472775094 -756.040568374253 -0.000095599158 -756.040567153548 0.000001220704 -756.040568767612 -0.000001614063 -756.040645241355 -0.000076473744 -756.040642338674 0.000002902681 -756.040645427073 -0.000003088399 -756.040645486601 -0.000000059528 -756.040645513402 -0.000000026802 -756.040645516047 -0.000000002645 -756.040645516223 -0.000000000176 -756.040645516259 -0.000000000036 -756.040645516 12 7.528223941400e+02 -3.775758221087e+03 1.253438381538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -19.044259 -18.912551 -18.898740 -14.338076 -14.275452 -14.252658 -14.227156 -10.209299 -10.179941 -10.135686 -10.102352 -10.093228 -10.085641 -10.081831 -10.040589 -1.270349 -1.168696 -1.131700 -1.079593 -1.050033 -1.009677 -0.949013 -0.867964 -0.853710 -0.839520 -0.785584 -0.758530 -0.743438 -0.710244 -0.705593 -0.663665 -0.659751 -0.638872 -0.622553 -0.587811 -0.583766 -0.579833 -0.575010 -0.563413 -0.546920 -0.542803 -0.534031 -0.518982 -0.515459 -0.511386 -0.495145 -0.489280 -0.487257 -0.480925 -0.460236 -0.453260 -0.398155 -0.394001 -0.381815 -0.377496 -0.344353 -0.270938 -0.214123 -0.194218 -0.161815 -0.124011 -0.106968 -0.089099 -0.075013 -0.061540 -0.049337 -0.045716 -0.034856 -0.020959 -0.017101 -0.014608 -0.004572 0.003673 0.009571 0.015210 0.018783 0.031960 0.043632 0.050118 0.050497 0.056329 0.069646 0.070504 0.074503 0.087171 0.093572 0.094805 0.110675 0.128237 0.135129 0.140481 0.145170 0.152130 0.161913 0.167018 0.180520 0.182256 0.198400 0.201559 0.212346 0.216492 0.224777 0.228998 0.239951 0.249085 0.256865 0.272326 0.285414 0.313315 0.323500 0.347537 0.354442 0.366491 0.379917 0.425672 0.431701 0.445205 0.482590 0.489080 0.492687 0.537604 0.560914 0.574222 0.599098 0.610517 0.620952 0.630274 0.661465 0.677524 0.706323 0.730021 0.749709 0.763911 0.772986 0.776830 0.817798 0.827962 0.841612 0.858458 0.877809 0.898317 0.921533 0.925629 0.948641 0.971971 0.976909 0.983328 1.001214 1.012376 1.045203 1.072442 1.094456 1.107344 1.143167 1.219992 1.249350 1.333032 1.356186 1.478803 1.540031 1.553077 22.133122 22.240589 22.320422 22.391415 22.431564 22.439246 22.474149 22.489166 31.142334 31.212404 31.300087 31.328470 41.297164 41.363768 41.381193 29.114889 29.116737 29.117842 22.044568 22.048579 22.047584 22.044164 15.955879 15.958830 15.954316 15.957188 15.956841 15.957966 15.957875 15.954394 2.222630 2.306383 2.477979 2.382349 2.225174 2.319462 1.983576 1.544163 1.878451 1.621011 1.769428 1.788268 1.733039 1.658045 1.780699 1.523270 1.499638 1.488521 1.587883 1.363493 1.670248 1.679642 1.254069 1.262213 1.492345 1.696807 1.950391 2.059172 1.503761 1.504700 1.459191 1.538208 1.550313 1.685100 1.367851 1.829850 2.123991 1.739350 2.013402 2.410248 2.279231 2.405815 2.070392 3.233942 2.136761 2.002772 2.732499 2.243853 1.977655 1.809938 2.316449 1.668404 1.817468 1.492816 1.453598 1.566991 1.408529 1.557235 1.509423 1.287833 1.294952 1.667690 1.636247 1.459739 1.638006 1.570259 1.877791 1.518284 1.397703 1.784688 1.371657 1.872811 1.295325 1.431058 1.501823 1.808351 1.705638 1.682616 1.295910 1.681318 1.634310 1.895529 1.836716 1.864005 1.747665 1.500872 2.063511 1.695284 1.811998 2.829679 2.401066 2.052667 2.423012 1.966841 2.091350 1.903692 3.289425 2.364388 2.215656 2.016021 2.069540 2.135282 2.171179 2.176507 2.183072 2.435958 2.462125 2.427601 2.459247 2.581440 2.555688 2.533467 2.651197 2.795900 2.616813 2.791979 2.795123 2.848484 2.921699 3.079218 2.871751 2.849846 2.974288 2.757235 2.715230 2.700213 2.572455 2.781530 2.680183 2.722760 2.791870 2.814488 2.686912 2.909901 2.729781 2.639095 3.030466 2.903446 3.723872 3.283596 3.815610 2.928254 3.954786 5.060456 5.263591 5.183785 57.402284 57.404777 57.408868 57.411434 57.396130 57.375149 57.387662 57.387370 80.106339 80.059039 80.072662 80.052334 105.841850 105.847716 105.848191 7.528223941400D+02 PT1622.800S 2017-11-10T10:32:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.207862 -0.139182 -0.156385 -0.033547 -0.017098 0.074069 -0.414707 -0.380733 -0.356618 -0.319909 -0.312053 -0.173625 0.326323 0.306747 -0.792345 0.272888 0.272528 0.237419 0.273816 0.227757 0.259608 0.257676 0.226037 0.353057 0.371419 0.275232 0.293836 0.275652 1.00000 -14.25266 -14.22716 -10.20930 -10.17994 -10.13569 -10.10235 -10.09323 -10.08564 -10.08183 -10.04059 -1.27035 -1.16870 -1.13170 -1.07959 -1.05003 -1.00968 -0.94901 -0.86796 -0.85371 -0.83952 -0.78558 -0.75853 -0.74344 -0.71024 -0.70559 -0.66366 -0.65975 -0.63887 -0.62255 -0.58781 -0.58377 -0.57983 -0.57501 -0.56341 -0.54692 -0.54280 -0.53403 -0.51898 -0.51546 -0.51139 -0.49515 -0.48928 -0.48726 -0.48092 -0.46024 -0.45326 -0.39815 -0.39400 -0.38181 -0.37750 -0.34435 -0.27094 -0.21412 -0.19422 -0.16182 -0.12401 -0.10697 -0.08910 -0.07501 -0.06154 -0.04934 -0.04572 -0.03486 -0.02096 -0.01710 -0.01461 -0.00457 0.00367 0.00957 0.01521 0.01878 0.03196 0.04363 0.05012 0.05050 0.05633 0.06965 0.07050 0.07450 0.08717 0.09357 0.09481 0.11068 0.12824 0.13513 0.14048 0.14517 0.15213 0.16191 0.16702 0.18052 0.18226 0.19840 0.20156 0.21235 0.21649 0.22478 0.22900 0.23995 0.24908 0.25686 0.27233 0.28541 0.31332 0.32350 0.34754 0.35444 0.36649 0.37992 0.42567 0.43170 0.44521 0.48259 0.48908 0.49269 0.53760 0.56091 0.57422 0.59910 0.61052 0.62095 0.63027 0.66146 0.67752 0.70632 0.73002 0.74971 0.76391 0.77299 0.77683 0.81780 0.82796 0.84161 0.85846 0.87781 0.89832 0.92153 0.92563 0.94864 0.97197 0.97691 0.98333 1.00121 1.01238 1.04520 1.07244 1.09446 1.10734 1.14317 1.21999 1.24935 1.33303 1.35619 1.47880 1.54003 1.55308 22.13312 22.24059 22.32042 22.39141 22.43156 22.43925 22.47415 22.48917 31.14233 31.21240 31.30009 31.32847 41.29716 41.36377 41.38119 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -19.04426 -18.91255 -18.89874 -14.33808 -14.27545 -14.25266 -14.22716 -10.20930 -10.17994 -10.13569 -10.10235 -10.09323 -10.08564 -10.08183 -10.04059 -1.27035 -1.16870 -1.13170 -1.07959 -1.05003 -1.00968 -0.94901 -0.86796 -0.85371 -0.83952 -0.78558 -0.75853 -0.74344 -0.71024 -0.70559 -0.66366 -0.65975 -0.63887 -0.62255 -0.58781 -0.58377 -0.57983 -0.57501 -0.56341 -0.54692 -0.54280 -0.53403 -0.51898 -0.51546 -0.51139 -0.49515 -0.48928 -0.48726 -0.48092 -0.46024 -0.45326 -0.39815 -0.39400 -0.38181 -0.37750 -0.34435 -0.27094 -0.21412 -0.19422 -0.16182 -0.12401 -0.10697 -0.08910 -0.07501 -0.06154 -0.04934 -0.04572 -0.03486 -0.02096 -0.01710 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13244 0.85930 0.95397 0.90380 1.17340 1.20436 1.02129 0.38678 0.36263 0.22177 1.13264 0.85889 0.98428 0.91342 0.95459 1.20661 1.18148 0.22396 0.36853 0.34196 1.13254 0.85914 0.97956 0.86275 1.24525 1.05184 1.07567 0.35570 0.31821 0.32445 1.15932 0.83091 0.83317 0.76231 0.82379 1.13087 1.05289 0.03181 0.27732 0.15132 1.15944 0.83073 0.86733 0.66500 0.98145 1.00759 1.02075 0.10779 0.19940 0.18691 1.16073 0.82922 0.97652 0.93751 0.71726 0.93244 0.95927 0.03440 0.19331 0.19331 1.15915 0.83110 0.83160 0.72199 0.94996 1.09404 1.08163 0.09803 0.32143 0.29710 1.17431 0.81419 0.74043 0.63592 0.82180 0.89142 0.93181 0.04011 0.13597 0.17924 1.17432 0.81420 0.74040 0.63541 0.93878 0.93699 0.76508 0.08649 0.18134 0.07880 1.17437 0.81415 0.74365 0.63406 0.89932 0.95530 0.74618 0.11551 0.17635 0.05579 1.17438 0.81416 0.74388 0.63181 0.77888 0.85044 0.97042 0.04786 0.09826 0.19711 1.17422 0.81437 0.76231 0.44740 0.76991 0.93576 0.93645 -0.00765 0.17378 0.14907 1.17441 0.81414 0.79228 0.23066 0.90013 0.82447 0.80773 -0.07469 0.10171 0.07965 1.17468 0.81407 0.80616 0.24827 0.92950 0.75197 0.75562 0.02601 0.10745 0.10300 1.17414 0.81434 0.72540 0.73415 0.83848 0.95809 0.96150 0.10255 0.22223 0.22869 0.50507 0.21414 0.50600 0.21664 0.51175 0.24473 0.50608 0.21637 0.51015 0.26615 0.50978 0.22689 0.50972 0.22800 0.50968 0.26821 0.48930 0.15236 0.47816 0.14549 0.49889 0.23559 0.50002 0.20417 0.49883 0.23521 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 O O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.219749 -0.166344 -0.205120 -0.053710 -0.026384 0.066031 -0.386033 -0.365201 -0.351821 -0.314677 -0.307201 -0.155624 0.349500 0.283286 -0.759572 0.280791 0.277369 0.243519 0.277543 0.223697 0.263331 0.262275 0.222115 0.358339 0.376345 0.265521 0.295817 0.265958 1.00000 1.35683735e+00 1.72251024e-01 5.82678757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4487 0.4378 1.4810 3.7787 -29.8581 -82.8811 -82.0525 8.1208 -1.1134 1.7012 35.0724 -17.9506 -17.1219 8.1208 -1.1134 1.7012 227.7657 -3.5689 -28.0807 -10.1987 16.1001 34.0540 -15.2295 -3.5440 -11.9700 -12.0479 -3702.6139 -404.4512 -530.7098 -33.5843 -94.7764 -30.8045 -168.4439 116.7990 -165.7241 -795.0549 -800.9666 -159.1814 -11.5160 49.7245 2.9407 0 -756.0406455 9.916E-9 1.832E-4 26.0755026,-13.3457983,-12.7297043,6.0376086,-0.827772,1.2648097 C01 [X(C8H13N4O3)] 1.444181 0.1676791 0.3963108 @ -0.000220864 0.000101676 -0.000144194 -0.000168275 0.000003207 -0.000030186 -0.000351379 -0.000395748 -0.000435327 -0.000136328 -0.000135770 0.000031258 0.000238063 0.000069921 -0.000253760 -0.000030977 -0.000031875 0.000113334 0.000021228 -0.000258320 -0.000208897 0.000019364 0.000155364 0.000011942 0.000106474 0.000101327 -0.000141132 0.000202347 -0.000071826 0.000159394 0.000209792 -0.000100453 0.000093418 0.000055258 0.000107726 0.000313885 0.000082115 -0.000135560 -0.000225042 0.000078871 0.000801219 0.000763775 0.000461442 -0.000146177 -0.000128439 -0.000000469 -0.000014252 -0.000033222 0.000000089 -0.000058465 0.000059948 -0.000024166 -0.000093320 0.000041993 -0.000021574 0.000032393 0.000016908 -0.000024114 -0.000021446 -0.000031176 -0.000047428 -0.000007884 -0.000035682 -0.000050671 0.000020790 -0.000008893 -0.000038403 0.000009059 0.000006522 -0.000146765 0.000001168 -0.000006536 0.000029326 0.000025938 -0.000009062 -0.000090901 0.000026596 0.000036570 -0.000091758 -0.000002935 0.000009343 -0.000060297 0.000017647 0.000033255 200.11059999999992 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208225 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.11059999999992 1 1 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5112.inp" -scrdir="/scratch/" chk=000208225-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 000208225 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000768 0.000183 0.039121 0.011973 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.289889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.4567968999 176 412 176 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.11059999999992 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.267092 0.000000 7.560623 4.170085 0.000000 2.836022 3.522522 5.144260 0.000000 4.180846 2.211132 4.197641 1.370833 0.000000 4.952807 1.460088 4.929286 2.367092 1.383662 0.000000 7.650110 2.363169 2.327207 4.880887 3.565791 3.606995 0.000000 2.477544 4.113250 6.533562 1.495564 2.422225 2.680659 5.940766 0.000000 2.476819 4.626309 5.107908 1.496009 2.447521 3.685971 5.467776 2.576656 0.000000 1.464722 5.590402 7.586761 2.475712 3.727259 4.178025 7.287586 1.541358 2.921914 0.000000 1.461520 5.950660 6.495135 2.474792 3.742335 4.835927 6.936583 2.919183 1.544500 2.386424 0.000000 5.168438 2.274956 2.799523 2.477603 1.398351 2.340351 2.530442 3.768447 2.952054 4.949770 4.406551 0.000000 6.342295 1.395801 2.778976 3.549511 2.210573 2.329556 1.366281 4.574598 4.277222 5.930910 5.721945 1.392777 0.000000 8.191912 3.715286 1.251367 5.566617 4.402325 4.788188 1.447161 6.821917 5.817510 8.036130 7.268048 3.090960 2.461275 0.000000 9.697247 4.836935 2.468874 7.053771 5.848268 6.076416 2.483296 8.268139 7.320534 9.518320 8.770569 4.578484 3.770199 1.508182 0.000000 2.817941 4.215995 6.799669 2.135496 2.779724 2.834499 6.095793 1.109030 2.979467 2.195596 3.451714 4.072869 4.762407 7.025033 8.435179 0.000000 3.425990 3.824223 6.774768 2.126052 2.616637 2.398736 5.875463 1.103582 3.475132 2.184356 3.849590 3.995396 4.538573 6.902817 8.284711 1.795123 0.000000 3.411474 4.714433 4.355113 2.139403 2.680013 4.051932 5.098981 3.481826 1.103075 3.847374 2.166106 2.674010 4.066681 5.212659 6.695996 3.975817 4.223599 0.000000 2.804690 4.799603 5.221591 2.137952 2.813450 3.932058 5.576149 2.975947 1.108544 3.443474 2.191867 3.216882 4.445153 5.907295 7.372175 2.964082 3.964596 1.806829 0.000000 2.122350 5.848126 7.706036 2.818659 4.020432 4.502351 7.468649 2.190371 3.309431 1.109366 2.627674 5.163463 6.144586 8.176023 9.645798 3.108887 2.465828 4.009002 4.085838 0.000000 2.065757 6.234086 8.562954 3.420620 4.565477 4.778672 8.106079 2.169498 3.912895 1.100418 3.320270 5.863316 6.739905 8.945690 10.409729 2.454115 2.585625 4.896437 4.260669 1.803122 0.000000 2.064643 6.785131 6.842561 3.420327 4.587315 5.750427 7.556649 3.913076 2.170825 3.322142 1.100695 5.061573 6.421209 7.730392 9.207782 4.274480 4.900406 2.558798 2.451567 3.609947 4.114605 0.000000 2.122657 6.185389 6.631473 2.812090 4.027799 5.110455 7.120591 3.301290 2.191428 2.627529 1.109749 4.640267 5.936745 7.418189 8.904398 4.087899 4.007446 2.443550 3.106022 2.377281 3.610537 1.803717 0.000000 5.235608 3.328800 2.334116 2.875019 2.219527 3.373042 3.006010 4.325141 2.808861 5.278211 4.223438 1.082025 2.235308 3.053062 4.549602 4.676966 4.720242 2.170597 3.081334 5.444035 6.271855 4.696763 4.426239 0.000000 8.383070 2.518957 3.242609 5.584577 4.223714 3.943332 1.025831 6.485318 6.318640 7.902426 7.776880 3.396562 2.058927 2.150772 2.624585 6.581466 6.289505 6.035763 6.405075 8.092345 8.645973 8.447593 7.962970 3.994729 0.000000 10.095157 4.990619 3.187562 7.460184 6.205331 6.291723 2.777526 8.583471 7.761504 9.913110 9.265293 5.016363 4.081538 2.169418 1.105650 8.614915 8.604727 7.244341 7.678754 10.143676 10.741286 9.693351 9.506934 5.099636 2.664165 0.000000 10.145046 5.768033 2.614642 7.624059 6.516852 6.914522 3.409211 8.928709 7.703983 10.091080 9.108643 5.168368 4.584971 2.136318 1.098762 9.124214 9.030205 6.969107 7.746608 10.195594 11.030108 9.441375 9.221097 4.918705 3.693540 1.791083 0.000000 10.168628 4.986327 3.185843 7.439857 6.202481 6.293729 2.780457 8.598339 7.858859 9.856546 9.266962 5.020439 4.083679 2.169142 1.105687 8.844461 8.481978 7.240347 8.026927 9.892673 10.738097 9.790786 9.300196 5.102809 2.668775 1.787565 1.790946 0.000000 C8H13N4O3(1+) 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 0 200.11059999999992 AuxInfo=1/0/N:15,8,9,10,11,12,14,13,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.2,13.1/rA:28OOO1NNN2NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s2s5;;s4;s4;s1s8;s1s9;s5;s2s7s12;s3s7;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5879847 0.2631548 0.2286250 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= 6786 NPrTT= 34807 LenC2= 6010 LenP2D= 20001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.50D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -755.733675410684 -754.313472328016 1.420203082668 -755.546298011827 -1.232825683811 -754.663800881467 0.882497130360 -755.987796826322 -1.323995944855 -755.921772692422 0.066024133900 -756.028933506414 -0.107160813992 -756.039275466815 -0.010341960400 -756.040348000040 -0.001072533225 -756.040551932600 -0.000203932560 -756.040602964793 -0.000051032192 -756.040604895623 -0.000001930830 -756.040646397659 -0.000041502036 -756.040644701371 0.000001696288 -756.040646665429 -0.000001964059 -756.040646713496 -0.000000048066 -756.040646759783 -0.000000046287 -756.040646770986 -0.000000011204 -756.040646771583 -0.000000000597 -756.040646771600 -0.000000000017 -756.040646771623 -0.000000000024 -756.040646772 21 7.528223647489e+02 -3.775758068505e+03 1.253438260084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094594. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 4.39D+02 1.34D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 3.85D+02 5.27D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 2.33D+00 1.58D-01. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.13D-03 2.91D-03. 57 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 1.78D-07 3.64D-05. 6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 9.24D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 1.02D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.286 -0.346 122.842 -1.036 -0.853 71.001 346.718 17.833 289.196 -2.192 -7.422 114.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.100S 2017-11-10T10:37:36.000+01:00 -19.04426 -18.91255 -18.89873 -14.33808 -14.27545 -14.25266 -14.22715 -10.20931 -10.17994 -10.13570 -10.10234 -10.09323 -10.08563 -10.08183 -10.04059 -1.27035 -1.16870 -1.13170 -1.07958 -1.05003 -1.00968 -0.94902 -0.86796 -0.85371 -0.83952 -0.78559 -0.75853 -0.74344 -0.71025 -0.70559 -0.66367 -0.65975 -0.63888 -0.62256 -0.58781 -0.58377 -0.57983 -0.57501 -0.56341 -0.54692 -0.54280 -0.53403 -0.51898 -0.51546 -0.51139 -0.49515 -0.48928 -0.48726 -0.48093 -0.46023 -0.45326 -0.39815 -0.39400 -0.38182 -0.37750 -0.34435 -0.27094 -0.21413 -0.19422 -0.16182 -0.12402 -0.10697 -0.08910 -0.07502 -0.06154 -0.04934 -0.04572 -0.03486 -0.02096 -0.01711 -0.01461 -0.00458 0.00367 0.00957 0.01520 0.01878 0.03196 0.04364 0.05011 0.05050 0.05632 0.06964 0.07050 0.07448 0.08716 0.09353 0.09480 0.11068 0.12823 0.13513 0.14047 0.14514 0.15212 0.16188 0.16701 0.18049 0.18226 0.19838 0.20155 0.21233 0.21650 0.22476 0.22898 0.23994 0.24908 0.25685 0.27231 0.28541 0.31332 0.32349 0.34754 0.35445 0.36649 0.37990 0.42561 0.43168 0.44521 0.48257 0.48907 0.49270 0.53761 0.56091 0.57423 0.59910 0.61048 0.62095 0.63027 0.66147 0.67754 0.70633 0.73000 0.74972 0.76392 0.77299 0.77684 0.81780 0.82796 0.84162 0.85845 0.87782 0.89832 0.92153 0.92562 0.94863 0.97196 0.97690 0.98331 1.00122 1.01238 1.04520 1.07243 1.09446 1.10734 1.14318 1.21999 1.24937 1.33303 1.35616 1.47882 1.54003 1.55308 22.13311 22.24059 22.32042 22.39141 22.43155 22.43925 22.47415 22.48917 31.14233 31.21240 31.30009 31.32846 41.29716 41.36376 41.38121 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 O O O N N N N C C C C C C C C H H H H H H H H H H H H H -0.219704 -0.166319 -0.205162 -0.053605 -0.026360 0.066023 -0.386084 -0.365336 -0.351848 -0.314767 -0.307123 -0.155732 0.349529 0.283394 -0.759594 0.280829 0.277399 0.243507 0.277532 0.223723 0.263362 0.262279 0.222076 0.358334 0.376333 0.265527 0.295826 0.265960 1.00000 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 N N N C C C C C C C C -0.219704 -0.166319 -0.205162 -0.053605 -0.026360 0.066023 -0.009751 0.192892 0.169191 0.172318 0.177232 0.202603 0.349529 0.283394 0.067719 1.00000 1.43076535e+00 4.33896734e-01 1.90001808e-01 2.11285576e+02 -3.45913121e-01 1.22841550e+02 -1.03561439e+00 -8.52782470e-01 7.10009844e+01 -7.4074 -3.7985 -0.0008 -0.0003 -0.0001 5.5166 33.8088 40.0346 57.7768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7655 40.0180 57.7706 83.6489 86.7216 110.7558 172.0817 189.7411 210.7244 254.9127 278.0295 329.1868 350.8474 361.0933 378.2723 463.1202 485.1285 514.8733 555.4710 570.9694 599.8268 629.1303 661.3959 672.5709 745.9710 759.2587 804.1083 828.7564 835.9898 880.8036 896.4563 923.1590 948.3673 957.1224 991.4175 995.4341 1029.5343 1040.4277 1055.1093 1073.2962 1099.4731 1116.2873 1160.5155 1171.7557 1189.0177 1206.8419 1245.9079 1262.5463 1285.3384 1295.3299 1337.7557 1346.0885 1363.5606 1381.0375 1392.3905 1407.1046 1436.5090 1449.7701 1453.0226 1459.5943 1459.6836 1462.7890 1471.4154 1622.8081 1680.6790 2977.9429 2980.0356 2987.1616 2989.6585 2996.3859 3076.1478 3079.5363 3080.9217 3109.3478 3113.7321 3145.9213 3298.1821 3511.8063 3.5166 1.1291 3.7189 4.3278 3.8471 6.6807 3.4843 5.1427 1.8466 4.7860 4.0156 7.0709 7.4308 5.3789 2.1405 3.0000 5.2737 3.5932 3.9048 4.0166 4.2923 1.5218 2.1808 2.1973 1.7255 5.6786 5.0472 3.4457 1.8323 5.2669 4.0363 2.6328 3.3175 4.6904 2.0773 2.7002 2.6677 1.6830 1.8135 6.2323 2.2192 4.3470 2.9407 1.8864 2.2143 1.1858 1.5015 1.3880 1.1843 2.0150 1.5065 1.2291 1.5193 1.2516 1.2220 3.2286 1.2732 1.0747 1.0850 1.0467 1.1092 1.0951 1.6347 6.4294 9.0209 1.0692 1.0687 1.0619 1.0621 1.0395 1.0985 1.0977 1.1009 1.0975 1.0987 1.0984 1.1020 1.0784 0.0024 0.0011 0.0073 0.0178 0.0170 0.0483 0.0608 0.1091 0.0483 0.1832 0.1829 0.4514 0.5389 0.4132 0.1805 0.3791 0.7313 0.5612 0.7099 0.7715 0.9099 0.3549 0.5621 0.5856 0.5657 1.9287 1.9228 1.3944 0.7545 2.4075 1.9112 1.3220 1.7580 2.5316 1.2030 1.5764 1.6660 1.0734 1.1895 4.2300 1.5806 3.1915 2.3335 1.5260 1.8444 1.0176 1.3732 1.3036 1.1527 1.9920 1.5885 1.3122 1.6643 1.4064 1.3958 3.7663 1.5480 1.3308 1.3497 1.3138 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