Gaussian 09 GINC-KIMIK2022 CBGUSER 000239294 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22332.inp" -scrdir="/scratch/" chk=000239294.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 000239294 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 7 11 8 11 5 7 12 13 6 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 26 27 28 29 1.4679 1.2446 1.4679 1.2446 1.5328 1.5355 1.1084 1.1087 1.5328 1.5354 1.1084 1.1087 1.5257 1.1183 1.1075 1.5257 1.1183 1.1075 1.1165 1.1181 1.1166 1.1181 1.0965 1.0961 1.096 1.0965 1.0961 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 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 7 8 5 5 5 7 7 12 6 6 6 8 8 14 3 3 3 9 9 16 4 4 4 10 10 18 1 1 1 3 3 20 2 2 2 4 4 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 128.4351 128.4291 112.5715 109.5935 110.076 108.9998 110.1752 105.1519 112.5744 109.5921 110.0754 109.001 110.1753 105.1493 111.7509 109.882 109.9952 109.5312 109.8886 105.6093 111.751 109.8815 109.9934 109.5311 109.8867 105.6138 116.5289 106.765 106.0707 110.7351 109.7866 106.392 116.533 106.762 106.0701 110.7365 109.7862 106.3899 111.6785 111.7287 111.2006 107.3049 107.3563 107.328 111.6796 111.728 111.2006 107.3052 107.3545 107.3291 164.7756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 11 11 11 8 7 7 7 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 11 8 8 8 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 20 21 2 4 22 23 1 9 16 17 9 16 17 9 16 17 1 20 21 1 20 21 1 20 21 10 18 19 10 18 19 10 18 19 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1.3425 -122.9672 123.8599 -132.3405 1.4412 -122.8708 123.9604 -132.2252 178.8152 57.0091 -58.8448 -59.7046 178.4893 62.6354 55.4767 -66.3294 177.8167 -76.9493 45.3068 162.4928 161.2333 -76.5106 40.6754 46.3338 168.5899 -74.2241 178.8111 57.0054 -58.8525 -59.7061 178.4882 62.6302 55.471 -66.3347 177.8073 -76.9786 45.2778 162.4617 161.2029 -76.5407 40.6432 46.3059 168.5623 -74.2538 -60.1465 60.0523 179.9519 61.8615 -177.9398 -58.0402 177.4525 -62.3487 57.5509 -60.0837 60.1157 -179.9838 61.9236 -177.877 -57.9765 177.5189 -62.2817 57.6188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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= 5253 NPrTT= 25936 LenC2= 5027 LenP2D= 17019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.82D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00197 0.00252 0.00306 0.00387 0.00414 0.00438 0.00461 0.01136 0.03451 0.03531 0.03614 0.03842 0.04228 0.04617 0.04792 0.04828 0.04880 0.05214 0.05466 0.05515 0.05545 0.05573 0.05601 0.05869 0.06020 0.08407 0.08519 0.08588 0.08887 0.10028 0.11717 0.12082 0.12239 0.12319 0.12515 0.12804 0.13729 0.14232 0.15363 0.15932 0.16011 0.16042 0.16070 0.16124 0.16939 0.18764 0.22064 0.22413 0.22941 0.25792 0.26065 0.28448 0.29003 0.29354 0.29900 0.30003 0.30820 0.31597 0.31751 0.31924 0.32078 0.32435 0.32487 0.32734 0.32800 0.32838 0.32875 0.32974 0.33236 0.34053 0.34107 0.34121 0.34131 0.34149 0.35045 0.37039 0.39214 0.48120 0.85036 0.89090 RFO step: Lambda=-5.91499581D-08. 1 2 3 0.00208333 0.00000157 0.00000000 0.00000075 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.77612 2.35576 2.77292 2.35251 2.91958 2.92571 2.09686 2.09649 2.92125 2.92714 2.09739 2.09350 2.91722 2.09307 2.09568 2.91834 2.09265 2.09721 2.08911 2.09742 2.10026 2.08737 2.09128 2.09120 2.08897 2.09051 2.09108 2.08885 2.33003 2.35794 1.98608 1.90956 1.91447 1.88409 1.90282 1.86261 1.99467 1.90495 1.91467 1.87946 1.90084 1.86461 1.96504 1.90685 1.90386 1.91583 1.91439 1.85455 1.96013 1.91653 1.90430 1.90561 1.91297 1.86170 1.98918 1.87098 1.90766 1.91230 1.90829 1.87165 1.98874 1.92066 1.86601 1.90383 1.90908 1.87177 1.93760 1.94015 1.94391 1.87770 1.88082 1.88082 1.93489 1.93994 1.94435 1.87929 1.88052 1.88216 2.94637 -0.94311 -3.06229 1.19774 -2.33049 1.07382 -1.07075 -3.09803 -2.34790 3.12952 0.99616 -1.02427 -1.04480 3.10503 1.08460 0.99284 -1.14052 3.12224 -1.08919 1.00692 3.05349 3.07093 -1.11615 0.93042 1.05389 -3.13319 -1.08662 -3.10746 1.05187 -0.98281 -1.00211 -3.12597 1.12254 1.03540 -1.08847 -3.12314 -1.21973 0.93400 2.97630 2.94400 -1.18545 0.85685 0.92810 3.08184 -1.15905 -1.05059 1.03894 3.13663 1.07769 -3.11597 -1.01827 3.10916 -1.08449 1.01320 -1.04605 1.04353 -3.14011 1.08403 -3.10958 -1.01003 3.11744 -1.07616 1.02338 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00012 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00026 -0.00028 0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00008 0.00000 0.00001 -0.00010 0.00005 -0.00001 0.00006 -0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00027 0.00035 0.00030 0.00031 0.00117 0.00113 0.00107 0.00001 0.00034 0.00037 0.00035 0.00028 0.00031 0.00030 0.00030 0.00033 0.00031 0.00002 0.00001 -0.00003 0.00008 0.00007 0.00004 0.00006 0.00005 0.00001 -0.00015 -0.00014 -0.00012 -0.00014 -0.00014 -0.00011 -0.00010 -0.00010 -0.00008 0.00030 0.00033 0.00040 0.00027 0.00031 0.00037 0.00026 0.00030 0.00036 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00006 -0.00003 0.00003 0.00001 0.00004 0.00006 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00012 -0.00014 -0.00002 0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00008 -0.00003 -0.00003 -0.00002 -0.00003 0.00007 -0.00007 0.00001 0.00001 -0.00004 0.00002 -0.00005 0.00000 -0.00010 0.00007 0.00007 0.00001 -0.00008 0.00002 -0.00003 0.00004 0.00005 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00057 -0.00063 -0.00058 -0.00172 0.00113 0.00112 0.00113 0.00140 -0.00071 -0.00074 -0.00073 -0.00064 -0.00068 -0.00067 -0.00066 -0.00070 -0.00069 -0.00059 -0.00057 -0.00049 -0.00064 -0.00063 -0.00054 -0.00064 -0.00062 -0.00053 -0.00015 -0.00016 -0.00015 -0.00013 -0.00014 -0.00013 -0.00007 -0.00008 -0.00007 -0.00001 0.00000 0.00005 -0.00008 -0.00008 -0.00003 -0.00007 -0.00007 -0.00001 -0.00034 -0.00036 -0.00035 -0.00024 -0.00026 -0.00025 -0.00031 -0.00033 -0.00032 -0.00013 -0.00014 -0.00015 -0.00017 -0.00018 -0.00019 -0.00016 -0.00017 -0.00018 -0.00007 -0.00006 0.00015 0.00006 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00038 -0.00042 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00011 -0.00001 -0.00001 -0.00006 0.00003 0.00002 0.00007 -0.00003 -0.00004 0.00000 -0.00002 0.00009 -0.00014 0.00003 0.00003 -0.00004 0.00003 -0.00003 0.00003 -0.00007 -0.00001 0.00007 0.00002 -0.00017 0.00007 -0.00004 0.00010 0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00030 -0.00028 -0.00028 -0.00141 0.00231 0.00225 0.00219 0.00141 -0.00037 -0.00038 -0.00038 -0.00036 -0.00037 -0.00037 -0.00036 -0.00037 -0.00037 -0.00057 -0.00057 -0.00051 -0.00056 -0.00056 -0.00050 -0.00058 -0.00057 -0.00052 -0.00030 -0.00030 -0.00027 -0.00027 -0.00027 -0.00024 -0.00018 -0.00017 -0.00015 0.00029 0.00033 0.00044 0.00019 0.00023 0.00035 0.00019 0.00023 0.00034 -0.00037 -0.00039 -0.00038 -0.00030 -0.00031 -0.00031 -0.00034 -0.00036 -0.00035 -0.00012 -0.00013 -0.00014 -0.00021 -0.00022 -0.00024 -0.00019 -0.00020 -0.00022 2.77605 2.35571 2.77306 2.35257 2.91960 2.92577 2.09685 2.09648 2.92125 2.92714 2.09738 2.09350 2.91726 2.09307 2.09567 2.91833 2.09264 2.09720 2.08913 2.09737 2.10024 2.08738 2.09129 2.09121 2.08898 2.09053 2.09111 2.08886 2.33041 2.35752 1.98608 1.90955 1.91447 1.88411 1.90282 1.86262 1.99462 1.90506 1.91465 1.87945 1.90078 1.86465 1.96505 1.90692 1.90383 1.91579 1.91439 1.85453 1.96023 1.91639 1.90433 1.90564 1.91293 1.86172 1.98915 1.87101 1.90759 1.91228 1.90836 1.87167 1.98856 1.92073 1.86597 1.90393 1.90910 1.87181 1.93756 1.94013 1.94391 1.87772 1.88084 1.88084 1.93489 1.93992 1.94435 1.87928 1.88055 1.88216 2.94635 -0.94341 -3.06256 1.19746 -2.33190 1.07613 -1.06850 -3.09584 -2.34650 3.12915 0.99578 -1.02465 -1.04516 3.10466 1.08423 0.99248 -1.14089 3.12187 -1.08976 1.00635 3.05298 3.07037 -1.11671 0.92992 1.05331 -3.13377 -1.08714 -3.10776 1.05156 -0.98308 -1.00238 -3.12625 1.12230 1.03522 -1.08864 -3.12328 -1.21944 0.93433 2.97675 2.94419 -1.18522 0.85720 0.92829 3.08207 -1.15870 -1.05096 1.03855 3.13626 1.07740 -3.11628 -1.01857 3.10882 -1.08485 1.01285 -1.04616 1.04340 -3.14025 1.08382 -3.10980 -1.01027 3.11726 -1.07637 1.02317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.006979 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124566e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 7 11 8 11 5 7 12 13 6 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 26 27 28 29 1.4691 1.2466 1.4674 1.2449 1.545 1.5482 1.1096 1.1094 1.5459 1.549 1.1099 1.1078 1.5437 1.1076 1.109 1.5443 1.1074 1.1098 1.1055 1.1099 1.1114 1.1046 1.1067 1.1066 1.1054 1.1063 1.1066 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 5 5 5 7 7 12 6 6 6 8 8 14 3 3 3 9 9 16 4 4 4 10 10 18 1 1 1 3 3 20 2 2 2 4 4 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 133.501 135.1 113.794 109.4099 109.6911 107.9505 109.0237 106.7197 114.2862 109.1458 109.7024 107.6853 108.91 106.8345 112.5883 109.2546 109.083 109.769 109.6866 106.2577 112.3074 109.8091 109.1082 109.1836 109.6054 106.6673 113.9716 107.1994 109.301 109.5665 109.3372 107.2378 113.9461 110.0457 106.9146 109.0814 109.3824 107.2445 111.0164 111.1626 111.3776 107.5846 107.7628 107.7633 110.8608 111.1503 111.4031 107.6753 107.7461 107.8399 168.8146 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 11 11 11 8 7 7 7 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 11 8 8 8 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 20 21 2 4 22 23 1 9 16 17 9 16 17 9 16 17 1 20 21 1 20 21 1 20 21 10 18 19 10 18 19 10 18 19 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -54.0364 -175.4561 68.6256 -133.527 61.5254 -61.3495 -177.504 -134.5249 179.3082 57.0758 -58.6861 -59.8626 177.905 62.1431 56.8855 -65.3469 178.8912 -62.4057 57.6921 174.9521 175.9514 -63.9508 53.3093 60.3835 -179.5187 -62.2586 -178.0441 60.2675 -56.3107 -57.4167 -179.1051 64.3168 59.3239 -62.3646 -178.9427 -69.8855 53.5144 170.5297 168.6788 -67.9213 49.094 53.1765 176.5763 -66.4084 -60.1944 59.5266 179.7158 61.7473 -178.5316 -58.3424 178.142 -62.137 58.0522 -59.9342 59.7898 -179.915 62.1105 -178.1655 -57.8703 178.6164 -61.6597 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467280 0.000000 2.554563 3.873335 0.000000 3.872819 2.554610 5.125634 0.000000 3.257888 4.144391 1.532767 4.619130 0.000000 4.143584 3.258283 4.618986 1.532773 3.711724 0.000000 1.467912 3.634770 1.535453 4.921649 2.552196 4.778189 0.000000 3.634538 1.467910 4.921605 1.535444 4.778334 2.552236 4.793172 0.000000 4.614820 5.017532 2.531850 5.449068 1.525684 4.322414 3.906211 5.504007 0.000000 5.016585 4.615105 5.448969 2.531861 4.322411 1.525690 5.503872 3.906239 4.957401 0.000000 1.244599 1.244618 2.954571 2.954571 3.378512 3.378396 2.444416 2.444370 4.520960 4.520863 0.000000 3.455728 4.925923 1.108383 6.224319 2.171938 5.644049 2.166626 6.014666 2.775896 6.380494 4.002360 0.000000 2.746514 3.428616 1.108726 5.066736 2.178383 4.683425 2.182012 4.551687 2.750264 5.762647 2.785391 1.760739 0.000000 4.925485 3.455718 6.224319 1.108402 5.644166 2.171940 6.014751 2.166648 6.380534 2.775905 4.002409 7.319804 6.145004 0.000000 3.428187 2.746413 5.066951 1.108739 4.683741 2.178391 4.551925 2.182014 5.762908 2.750225 2.785550 6.145229 5.173733 1.760733 0.000000 2.959238 3.396626 2.183079 3.520639 1.118298 2.608466 2.784721 3.805245 2.172352 3.337318 2.777735 3.100320 2.563583 4.530536 3.650480 0.000000 3.661742 4.928317 2.176396 5.088199 1.107454 4.127456 2.796538 5.500997 2.168816 4.365163 4.027225 2.527279 3.096261 6.070916 4.982983 1.773000 0.000000 3.395726 2.959745 3.520476 2.183074 2.608491 1.118294 3.805016 2.784736 3.337417 2.172353 2.777548 4.530414 3.650178 3.100321 2.563612 1.498187 3.108976 0.000000 4.927626 3.662302 5.087997 2.176376 4.127389 1.107451 5.500829 2.796623 4.365088 2.168794 4.027123 6.070724 4.982626 2.527211 3.096250 3.108906 4.682296 1.773046 0.000000 2.084931 4.358552 2.195047 5.145816 2.713035 4.899282 1.116538 5.330849 4.169731 5.317218 3.130494 2.632419 3.107183 6.193614 4.627747 2.961382 2.499992 3.972083 5.739648 0.000000 2.076915 4.256372 2.184050 5.855969 3.494527 5.839402 1.118094 5.561339 4.699578 6.603387 3.127316 2.389030 2.620639 6.938482 5.444895 3.855780 3.715507 4.882592 6.537872 1.789247 0.000000 4.357891 2.084909 5.145083 2.195074 4.898792 2.712923 5.330260 1.116563 5.316712 4.169703 3.129977 6.192818 4.626799 2.632685 3.107189 3.971738 5.739239 2.961052 2.499975 5.945898 6.108413 0.000000 4.256811 2.076903 5.856259 2.184034 5.839747 3.494479 5.561831 1.118090 6.603588 4.699537 3.127766 6.938723 5.444954 2.388872 2.620840 4.882980 6.538269 3.855824 3.715333 6.109491 6.216408 1.789239 0.000000 4.735884 4.678370 2.804353 5.358080 2.183087 4.346356 4.228693 5.152851 1.096470 5.249643 4.415089 3.149647 2.567382 6.261613 5.826800 2.539139 3.093092 3.437688 4.191128 4.731080 4.954703 4.791043 6.220365 0.000000 5.206332 5.884422 2.804228 6.495574 2.183458 5.395954 4.241109 6.504536 1.096140 5.956701 5.291779 2.594869 3.101485 7.451002 6.742334 3.099568 2.542649 4.386513 5.459219 4.462792 4.851014 6.330970 7.587281 1.766009 0.000000 5.316770 5.549466 3.490086 5.496216 2.176790 4.164265 4.721333 5.776082 1.096022 4.555106 5.139803 3.781574 3.765968 6.310741 5.879224 2.507200 2.504233 3.348445 4.099426 4.821834 5.609622 5.530170 6.893593 1.766497 1.765909 0.000000 4.677668 4.735967 5.358821 2.803890 4.347338 2.183109 5.153357 4.228381 5.250661 1.096475 4.415150 6.262517 5.827252 3.148920 2.566789 3.438431 4.192315 2.539564 3.093107 4.792293 6.220818 4.730793 4.954258 5.684198 6.171262 4.957355 0.000000 5.884031 5.206899 6.495543 2.804723 5.395841 2.183452 6.504770 4.241470 5.956281 1.096135 5.292125 7.450975 6.742078 2.595405 3.102197 4.386369 5.459239 3.099545 2.542179 6.331927 7.587454 4.462966 4.851348 6.169718 6.973275 5.492106 1.766012 0.000000 5.547694 5.316890 5.495236 3.490098 4.163353 2.176796 5.774956 4.721367 4.554463 1.096023 5.139126 6.309788 5.878286 3.781853 3.765681 3.347493 4.098409 2.506798 2.504633 5.529474 6.892478 4.821922 5.609630 4.955861 5.491991 3.949858 1.766481 1.765918 0.000000 1.1094593 0.7150045 0.5277029 -9.89497 -9.89495 -9.89141 -9.89141 -9.87978 -9.87978 -0.87431 -0.82778 -0.72638 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15951 0.83067 0.86751 0.65284 0.97346 1.03391 0.98702 0.12838 0.30884 0.05500 1.15951 0.83067 0.86749 0.65293 0.97259 1.02148 1.00033 0.12979 0.28249 0.07997 1.17429 0.81425 0.72723 0.60647 0.89221 0.86666 0.90823 0.16225 0.04699 0.16308 1.17429 0.81425 0.72726 0.60642 0.89220 0.87772 0.89719 0.16177 0.07696 0.13337 1.17427 0.81421 0.72527 0.60069 0.89794 0.86039 0.90439 0.13694 0.04908 0.16132 1.17427 0.81421 0.72529 0.60064 0.89753 0.86804 0.89715 0.13710 0.07352 0.13679 1.17435 0.81425 0.73448 0.65697 0.81309 0.91283 0.89871 0.13962 0.18281 0.14361 1.17435 0.81425 0.73449 0.65701 0.81709 0.90135 0.90622 0.14223 0.18689 0.13681 1.17422 0.81435 0.72595 0.67634 0.90947 0.90240 0.90942 0.20355 0.18368 0.19900 1.17422 0.81435 0.72594 0.67636 0.91027 0.91024 0.90079 0.20516 0.20035 0.18075 1.17447 0.81431 0.78142 0.34556 0.84816 0.80778 0.90483 0.11661 0.20526 0.08353 0.51235 0.28813 0.51120 0.27262 0.51235 0.28818 0.51119 0.27268 0.51742 0.28955 0.51456 0.28509 0.51742 0.28960 0.51456 0.28510 0.50941 0.27898 0.50949 0.26564 0.50940 0.27903 0.50949 0.26565 0.51400 0.26980 0.51451 0.27250 0.51497 0.26637 0.51400 0.26978 0.51451 0.27249 0.51497 0.26636 0.0318 2.3995 -0.2797 2.4159 -62.7753 -77.8461 -69.4537 -0.7319 -4.5371 1.1038 7.2497 -7.8211 0.5713 -0.7319 -4.5371 1.1038 0.6309 66.6547 -11.1531 1.9311 5.3519 -1.7702 -0.8074 19.8613 -4.8938 4.3144 -1584.1047 -1133.8404 -528.1999 25.1656 187.4414 22.9724 30.1549 206.2503 39.1575 -438.8288 -346.9300 -289.7933 10.0790 59.9734 10.9916 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 0 136.1097 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479650 0.000000 2.530462 4.219394 0.000000 4.213986 2.529335 5.767975 0.000000 3.115498 4.700947 1.544973 5.578002 0.000000 3.986317 3.196021 5.173319 1.545858 4.608390 0.000000 1.469058 3.694929 1.548220 5.526802 2.591138 5.135450 0.000000 3.712572 1.467365 5.113420 1.548976 5.297720 2.599748 4.901577 0.000000 4.532322 5.721227 2.569481 6.357142 1.543725 5.319944 3.963330 6.055696 0.000000 5.192550 4.604345 6.410823 2.566498 5.614812 1.544319 6.334948 3.966730 6.265404 0.000000 1.246616 1.244894 3.171061 3.233845 3.703091 3.354569 2.496692 2.508144 4.906393 4.726243 0.000000 3.453764 5.226090 1.109609 6.871663 2.181190 6.267409 2.164977 6.161161 2.812889 7.473919 4.181388 0.000000 2.791761 3.799087 1.109415 5.433138 2.184678 5.027821 2.178884 4.563854 2.793694 6.405975 2.996057 1.780544 0.000000 5.294706 3.443333 6.693471 1.109889 6.437867 2.178751 6.569803 2.162342 7.046097 2.785227 4.271353 7.787331 6.269852 0.000000 4.291349 2.734954 6.226373 1.107834 6.108188 2.184421 5.717582 2.176897 7.068784 2.808255 3.404736 7.324230 6.010893 1.780825 0.000000 2.770165 4.024259 2.177691 4.562187 1.107605 3.515064 2.813438 4.465080 2.183233 4.513351 3.136970 3.093466 2.547568 5.414307 5.100039 0.000000 3.462715 5.403548 2.176491 6.220204 1.108986 5.151054 2.823801 6.095213 2.183203 5.954848 4.300196 2.519949 3.095656 7.126991 6.618176 1.773244 0.000000 3.047747 2.907401 4.351780 2.185459 3.815488 1.107384 4.177972 2.857330 4.767605 2.176033 2.674524 5.439419 4.384406 3.096971 2.535846 2.735822 4.249163 0.000000 4.324359 3.550721 4.970438 2.178194 4.306597 1.109795 5.259228 2.816721 4.718032 2.183281 3.686544 6.022037 4.700329 2.532440 3.095961 3.270375 4.994284 1.778459 0.000000 2.083445 4.536734 2.183014 6.156821 2.823125 5.612708 1.105509 5.737906 4.263005 6.623390 3.298640 2.518565 3.093356 7.230051 6.238961 3.132658 2.603549 4.561447 5.824937 0.000000 2.113738 3.959315 2.183318 6.123425 3.534342 5.956498 1.109904 5.282189 4.749256 7.232177 2.912456 2.446896 2.522032 7.149985 6.270549 3.841428 3.805035 5.059065 6.086030 1.783608 0.000000 4.031331 2.122827 4.859011 2.181775 4.981517 2.796687 4.985604 1.111409 5.481794 4.231137 2.904496 5.863820 4.157981 2.539015 3.091645 4.218442 5.905537 3.135645 2.556136 5.896688 5.390096 0.000000 4.537351 2.077602 6.016678 2.180619 6.335305 3.532283 5.723778 1.104591 7.070396 4.739057 3.297936 7.020789 5.390029 2.415718 2.546326 5.545239 7.146061 3.885966 3.774435 6.593027 5.948859 1.784159 0.000000 4.701702 5.428312 2.838738 6.040256 2.198444 5.155120 4.281194 5.597470 1.106660 6.228357 4.809278 3.187723 2.609342 6.625470 6.867485 2.548439 3.109532 4.780370 4.404352 4.820642 4.953739 4.868270 6.545927 0.000000 5.143501 6.523787 2.835729 7.383224 2.200261 6.394201 4.287201 6.976462 1.106617 7.351325 5.642792 2.626666 3.146937 8.096545 8.068931 3.110390 2.552591 5.790312 5.811434 4.492556 4.923344 6.395136 7.956545 1.785851 0.000000 5.194999 6.318471 3.533163 6.556257 2.202079 5.335423 4.785776 6.495555 1.105436 6.040845 5.549290 3.824097 3.814130 7.168013 7.279225 2.531446 2.529035 4.867586 4.692914 4.953516 5.673773 5.925454 7.546868 1.786929 1.786900 0.000000 5.280000 4.759120 6.842495 2.829907 6.147415 2.196688 6.522444 4.290218 6.988540 1.106253 4.876586 7.907207 6.924098 3.144235 2.619052 5.061448 6.369250 2.539853 3.108286 6.714350 7.382531 4.798279 4.960644 7.040400 8.042496 6.812754 0.000000 6.116081 5.189256 7.258310 2.833333 6.466899 2.200581 7.271303 4.274287 6.955736 1.106554 5.507906 8.325198 7.135731 2.596795 3.174690 5.372070 6.891082 3.104990 2.548991 7.636900 8.130912 4.450307 4.885766 6.792200 8.059111 6.687107 1.786505 0.000000 5.449064 5.293903 6.360284 3.531533 5.339122 2.202877 6.416277 4.793635 5.884142 1.105373 5.194737 7.358985 6.481282 3.803859 3.822633 4.289518 5.550972 2.520222 2.532763 6.581432 7.406384 4.919511 5.666619 5.977619 6.949266 5.492256 1.786358 1.787668 0.000000 1.1859598 0.5423411 0.4312768 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4936 LenP2D= 16455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.295033656377 -462.372472413375 -0.077438756998 -462.562684703318 -0.190212289943 -462.567562890232 -0.004878186914 -462.575426955770 -0.007864065537 -462.575552250932 -0.000125295162 -462.575550871854 0.000001379078 -462.575559316476 -0.000008444622 -462.575679409411 -0.000120092935 -462.575679544746 -0.000000135335 -462.575679532201 0.000000012545 -462.575679561042 -0.000000028841 -462.575679585275 -0.000000024233 -462.575679585790 -0.000000000515 -462.575679585835 -0.000000000045 -462.575679585857 -0.000000000022 -462.575679586 16 4.603553150282e+02 -2.319131945696e+03 7.735393839370e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24940376e-02 9.44027509e-01 -1.10032210e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003745083 0.004300034 -0.003766850 -0.003630766 0.005102908 0.002713484 0.001906592 -0.001170559 -0.001325757 -0.001958828 -0.000713388 0.001431959 -0.005596889 -0.000335116 0.000775442 0.005603859 -0.000746744 -0.000587282 0.006308035 -0.011340073 -0.012514898 -0.006673594 -0.007840163 0.014709434 -0.001367397 0.005589646 0.001562969 0.001534513 0.005064548 -0.002797725 -0.000127994 -0.011467616 0.001336584 -0.000282008 0.000607940 -0.002356772 -0.001995377 -0.000905570 0.000313887 0.000328285 0.001133262 0.002184256 0.001966544 -0.001039071 -0.000042687 0.012419664 -0.000084483 -0.004358847 0.000959150 -0.000582477 -0.001387745 -0.012395263 0.001198877 0.004178267 -0.000969362 -0.000214116 0.001475126 0.003908344 -0.000749538 0.003841681 -0.003653997 0.004613209 -0.000177488 -0.003901453 -0.001530878 -0.003568016 0.003776918 0.004410225 -0.000835481 -0.000025557 -0.002561217 0.005949822 0.006217915 0.000121809 -0.002855653 -0.002630508 0.006163709 0.000061258 -0.000029052 -0.003871594 -0.005199658 -0.006202686 0.000911767 0.002726307 0.002765829 0.005934669 -0.001485619 0.014709434 0.004541694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.585050603381 -462.585068849386 -0.000018246005 -462.585190520940 -0.000121671553 -462.585189422444 0.000001098496 -462.585190718997 -0.000001296554 -462.585190812343 -0.000000093346 -462.585190825494 -0.000000013151 -462.585190829840 -0.000000004347 -462.585190829851 -0.000000000011 -462.585190829852 0.000000000000 -462.585190830 10 4.600586442100e+02 -2.273107493733e+03 7.507797302945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 O O O O O O O O O O O O O O O O O O O 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 -13.997796 -13.996929 -9.973256 -9.936934 -9.936073 -9.896502 -9.894662 -9.890599 -9.890511 -9.882250 -9.880831 -0.867851 -0.822247 -0.720679 -0.712616 -0.666821 -0.652331 -0.589229 -0.577622 -0.526702 -0.521551 -0.458353 -0.444719 -0.411987 -0.405739 -0.402769 -0.393389 -0.385642 -0.379809 -0.352818 -0.344934 -0.330169 -0.327851 -0.317967 -0.311898 -0.301487 -0.292945 -0.285598 -0.282670 -0.282397 -0.276088 -0.196219 -0.195375 0.000426 0.004472 0.067016 0.084328 0.088646 0.102810 0.106738 0.116709 0.128885 0.129923 0.135586 0.143855 0.151494 0.156574 0.159577 0.162903 0.169102 0.178175 0.182281 0.184505 0.199669 0.202197 0.205062 0.207682 0.212944 0.220449 0.227264 0.238089 0.249065 0.254616 0.270693 0.276841 0.281799 0.287614 0.293299 0.296664 0.312501 0.318568 0.327324 0.337435 0.349906 0.355122 0.363359 0.376841 0.393737 0.400893 0.413839 0.431002 0.442019 0.448223 0.460717 0.476194 0.483171 0.499917 0.519324 0.576636 0.620736 0.681858 0.692735 0.713443 0.737288 0.778141 0.801273 0.857449 0.871991 0.882118 0.908781 0.935586 0.959526 0.972391 0.983722 0.987472 1.015368 1.035892 1.045270 1.068046 1.086886 1.089612 1.096890 1.106181 1.119287 1.124773 1.165149 1.191556 1.226899 1.240159 1.248073 1.256485 1.363603 1.376119 1.397880 1.450042 22.424967 22.489823 22.497492 22.583252 22.586745 22.634376 22.638301 22.660744 22.669057 31.489690 31.552802 22.046215 22.046432 15.953173 15.959714 15.959656 15.958103 15.958128 15.958832 15.958781 15.957808 15.957749 2.061749 2.013455 1.416204 1.430919 1.480959 1.507020 1.501298 1.496952 1.303144 1.302452 1.340951 1.245655 1.015230 1.079514 1.085683 1.042978 1.060364 1.025475 1.145297 1.108824 1.208685 1.126635 1.216759 1.281049 1.196704 1.360755 1.190829 1.097188 1.083118 1.287480 1.807933 1.793471 1.814853 1.908121 1.467492 1.028230 0.990384 1.115560 1.300151 1.123791 0.936285 1.138201 1.012838 1.138595 1.100433 1.237793 1.197704 1.182687 1.082369 0.898041 1.207285 1.311511 1.170228 1.181718 1.098656 1.044098 1.314050 1.479846 1.318283 1.516563 1.133441 1.216621 1.359651 1.390429 1.181206 1.385090 1.440618 1.368600 1.605992 1.622770 1.687936 1.536550 1.605428 1.594238 1.607864 1.864590 1.422484 2.134349 2.147881 2.385167 2.212315 2.122765 1.936114 2.469028 2.283321 1.980288 1.993777 1.759402 2.167913 2.026738 2.393546 2.104971 2.241941 2.218368 2.912022 3.036662 3.069869 2.846013 2.977197 3.302646 2.926418 3.046941 3.042132 3.028605 2.981304 2.578929 2.766991 2.677702 2.576543 2.578493 2.648311 2.635769 2.650965 2.574969 2.692739 2.613063 2.630943 2.732684 2.757622 2.744483 3.042407 2.680641 3.429365 3.736608 57.407733 57.413129 57.413888 57.402786 57.404289 57.388935 57.388469 57.372640 57.373914 80.067784 80.065595 4.600586442100D+02 PT5289.300S Mon Feb 5 04:12:21 2018 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.002855 0.002753 -0.361654 -0.361440 -0.324500 -0.324532 -0.470733 -0.470685 -0.698380 -0.698434 -0.081920 0.199519 0.216181 0.199472 0.216132 0.193035 0.200347 0.192985 0.200334 0.211614 0.224875 0.211571 0.224858 0.216204 0.212989 0.218655 0.216222 0.213006 0.218673 0.00000 -9.89650 -9.89466 -9.89060 -9.89051 -9.88225 -9.88083 -0.86785 -0.82225 -0.72068 -0.71262 -0.66682 -0.65233 -0.58923 -0.57762 -0.52670 -0.52155 -0.45835 -0.44472 -0.41199 -0.40574 -0.40277 -0.39339 -0.38564 -0.37981 -0.35282 -0.34493 -0.33017 -0.32785 -0.31797 -0.31190 -0.30149 -0.29294 -0.28560 -0.28267 -0.28240 -0.27609 -0.19622 -0.19538 0.00043 0.00447 0.06702 0.08433 0.08865 0.10281 0.10674 0.11671 0.12889 0.12992 0.13559 0.14385 0.15149 0.15657 0.15958 0.16290 0.16910 0.17818 0.18228 0.18451 0.19967 0.20220 0.20506 0.20768 0.21294 0.22045 0.22726 0.23809 0.24907 0.25462 0.27069 0.27684 0.28180 0.28761 0.29330 0.29666 0.31250 0.31857 0.32732 0.33744 0.34991 0.35512 0.36336 0.37684 0.39374 0.40089 0.41384 0.43100 0.44202 0.44822 0.46072 0.47619 0.48317 0.49992 0.51932 0.57664 0.62074 0.68186 0.69274 0.71344 0.73729 0.77814 0.80127 0.85745 0.87199 0.88212 0.90878 0.93559 0.95953 0.97239 0.98372 0.98747 1.01537 1.03589 1.04527 1.06805 1.08689 1.08961 1.09689 1.10618 1.11929 1.12477 1.16515 1.19156 1.22690 1.24016 1.24807 1.25648 1.36360 1.37612 1.39788 1.45004 22.42497 22.48982 22.49749 22.58325 22.58675 22.63438 22.63830 22.66074 22.66906 31.48969 31.55280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.99780 -13.99693 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15941 0.83084 0.85439 0.64753 0.96219 1.02873 1.02413 0.01324 0.33003 0.18641 1.15940 0.83085 0.85462 0.63756 0.97734 1.06729 0.97508 0.13322 0.31482 0.06231 1.17433 0.81425 0.72850 0.60649 0.89712 0.86004 0.89377 0.17377 0.04484 0.16176 1.17432 0.81426 0.72792 0.60621 0.87466 0.87203 0.90469 0.13634 0.08093 0.15416 1.17430 0.81430 0.72493 0.60397 0.90840 0.84890 0.89633 0.16287 0.05032 0.14832 1.17430 0.81430 0.72441 0.61015 0.88263 0.86556 0.90617 0.13095 0.07728 0.15473 1.17435 0.81427 0.73451 0.65726 0.74720 0.93456 0.94159 0.09152 0.17190 0.18724 1.17435 0.81427 0.73422 0.65813 0.87624 0.89283 0.85460 0.14191 0.17628 0.12590 1.17426 0.81438 0.72489 0.68527 0.90389 0.89789 0.89778 0.20458 0.18857 0.19390 1.17426 0.81437 0.72465 0.68754 0.89159 0.89853 0.90969 0.18389 0.19151 0.21065 1.17444 0.81444 0.77607 0.33261 0.88703 0.79982 0.87493 0.08813 0.19224 0.11840 0.51209 0.29072 0.51264 0.28500 0.51191 0.29867 0.51125 0.27649 0.51378 0.27231 0.51356 0.29258 0.51391 0.26495 0.51363 0.29853 0.51473 0.26972 0.51267 0.26228 0.51191 0.28390 0.51580 0.26013 0.51066 0.28127 0.51075 0.28209 0.51108 0.27109 0.51039 0.27578 0.51082 0.28364 0.51111 0.27191 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.036891 -0.012496 -0.354864 -0.345509 -0.332646 -0.340496 -0.454402 -0.448738 -0.685424 -0.686673 -0.058100 0.197188 0.202363 0.189428 0.212251 0.213908 0.193864 0.221139 0.187840 0.215545 0.225044 0.204192 0.224063 0.208070 0.207157 0.217826 0.213836 0.205541 0.216986 0.00000 3.46015711e-01 6.12347218e-01 4.12396687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8795 1.5564 1.0482 2.0724 -63.0852 -75.0658 -68.8150 -3.1337 -4.2519 -0.6321 5.9035 -6.0771 0.1736 -3.1337 -4.2519 -0.6321 11.0710 51.0276 13.9946 11.5001 2.8980 0.7116 1.3459 13.1842 0.7951 3.2736 -2307.7372 -1061.6904 -454.4166 1.9543 202.8117 -19.4449 8.9342 218.0258 -3.0767 -562.4066 -446.5812 -253.7797 5.8227 67.9445 2.9587 0 -462.5851908 3.753E-9 3.662E-5 4.3890875,-4.5181879,0.1291005,-2.3297967,-3.1611874,-0.4699703 C01 [X(C9H18N2)] 0.3460157 0.6123472 0.4123967 @ -0.000068797 0.000069771 0.000023494 -0.000049721 0.000083923 -0.000036315 0.000002829 -0.000000193 0.000007097 0.000005318 -0.000007808 -0.000017433 0.000013169 -0.000006800 -0.000004403 -0.000018944 0.000013417 0.000013725 -0.000002220 0.000048186 -0.000023011 -0.000043193 0.000068022 -0.000022904 -0.000000576 -0.000000736 0.000009683 0.000021428 -0.000015476 0.000006966 0.000168365 -0.000221192 0.000033290 -0.000008088 -0.000001757 -0.000002186 0.000008887 0.000003740 -0.000004598 0.000010079 -0.000016681 -0.000001176 -0.000010109 -0.000002169 0.000002340 -0.000000928 0.000010146 -0.000002633 -0.000003356 0.000007819 0.000010393 -0.000009844 -0.000009900 0.000012203 -0.000000783 0.000003871 -0.000009568 -0.000002597 0.000014460 -0.000026460 -0.000015020 -0.000003282 -0.000008849 0.000014946 -0.000007594 0.000006123 -0.000002644 -0.000029845 -0.000006581 0.000000438 -0.000003773 -0.000012052 -0.000010576 0.000004902 0.000005314 0.000004510 -0.000007266 0.000010560 0.000002532 0.000010885 0.000015678 0.000001576 -0.000001337 0.000003639 -0.000006682 -0.000003338 0.000017665 136.1097 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239294 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24085.inp" -scrdir="/scratch/" chk=000239294-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 000239294 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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| 0.000223 0.000059 0.078514 0.032099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.976187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.6839521976 146 336 146 43 43 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 0 136.1097 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.479650 0.000000 2.530463 4.219394 0.000000 4.213985 2.529335 5.767975 0.000000 3.115498 4.700946 1.544974 5.578002 0.000000 3.986317 3.196021 5.173319 1.545858 4.608390 0.000000 1.469058 3.694929 1.548220 5.526802 2.591138 5.135450 0.000000 3.712572 1.467364 5.113420 1.548976 5.297719 2.599748 4.901576 0.000000 4.532322 5.721226 2.569481 6.357141 1.543725 5.319944 3.963330 6.055695 0.000000 5.192550 4.604345 6.410823 2.566498 5.614812 1.544319 6.334947 3.966730 6.265404 0.000000 1.246616 1.244894 3.171061 3.233845 3.703091 3.354569 2.496692 2.508144 4.906393 4.726243 0.000000 3.453764 5.226090 1.109609 6.871662 2.181190 6.267409 2.164978 6.161161 2.812889 7.473918 4.181388 0.000000 2.791761 3.799086 1.109415 5.433138 2.184677 5.027821 2.178884 4.563854 2.793693 6.405975 2.996057 1.780544 0.000000 5.294706 3.443333 6.693472 1.109890 6.437867 2.178752 6.569804 2.162343 7.046097 2.785228 4.271353 7.787331 6.269853 0.000000 4.291349 2.734955 6.226373 1.107834 6.108187 2.184420 5.717581 2.176897 7.068783 2.808254 3.404735 7.324230 6.010892 1.780826 0.000000 2.770165 4.024259 2.177692 4.562187 1.107605 3.515064 2.813438 4.465080 2.183233 4.513351 3.136971 3.093466 2.547568 5.414308 5.100039 0.000000 3.462716 5.403547 2.176491 6.220203 1.108986 5.151054 2.823801 6.095212 2.183203 5.954848 4.300196 2.519949 3.095656 7.126991 6.618175 1.773243 0.000000 3.047747 2.907401 4.351780 2.185459 3.815488 1.107384 4.177972 2.857329 4.767605 2.176033 2.674524 5.439419 4.384405 3.096971 2.535846 2.735822 4.249163 0.000000 4.324360 3.550721 4.970439 2.178193 4.306598 1.109796 5.259229 2.816720 4.718032 2.183281 3.686544 6.022037 4.700329 2.532441 3.095961 3.270376 4.994283 1.778459 0.000000 2.083445 4.536734 2.183014 6.156821 2.823125 5.612709 1.105509 5.737906 4.263004 6.623391 3.298640 2.518564 3.093355 7.230052 6.238961 3.132658 2.603550 4.561448 5.824937 0.000000 2.113739 3.959315 2.183317 6.123425 3.534342 5.956498 1.109904 5.282189 4.749256 7.232177 2.912456 2.446896 2.522032 7.149985 6.270549 3.841428 3.805035 5.059066 6.086031 1.783608 0.000000 4.031331 2.122826 4.859011 2.181775 4.981517 2.796687 4.985603 1.111409 5.481794 4.231136 2.904495 5.863820 4.157981 2.539015 3.091645 4.218442 5.905536 3.135645 2.556136 5.896687 5.390096 0.000000 4.537351 2.077602 6.016678 2.180620 6.335305 3.532283 5.723778 1.104591 7.070396 4.739057 3.297936 7.020789 5.390029 2.415718 2.546327 5.545239 7.146061 3.885966 3.774435 6.593027 5.948859 1.784159 0.000000 4.701702 5.428311 2.838738 6.040256 2.198443 5.155120 4.281193 5.597469 1.106660 6.228356 4.809278 3.187722 2.609341 6.625471 6.867484 2.548439 3.109532 4.780370 4.404351 4.820642 4.953738 4.868270 6.545927 0.000000 5.143502 6.523786 2.835729 7.383223 2.200261 6.394201 4.287202 6.976461 1.106617 7.351325 5.642792 2.626666 3.146937 8.096545 8.068930 3.110390 2.552591 5.790311 5.811434 4.492557 4.923345 6.395136 7.956545 1.785851 0.000000 5.195000 6.318470 3.533164 6.556256 2.202080 5.335423 4.785777 6.495555 1.105437 6.040845 5.549290 3.824097 3.814130 7.168014 7.279225 2.531446 2.529035 4.867586 4.692914 4.953517 5.673774 5.925454 7.546868 1.786929 1.786900 0.000000 5.280000 4.759120 6.842495 2.829907 6.147415 2.196688 6.522444 4.290218 6.988540 1.106252 4.876586 7.907207 6.924097 3.144235 2.619052 5.061448 6.369250 2.539853 3.108286 6.714351 7.382531 4.798279 4.960644 7.040400 8.042496 6.812754 0.000000 6.116081 5.189256 7.258311 2.833333 6.466900 2.200581 7.271304 4.274287 6.955736 1.106554 5.507906 8.325198 7.135732 2.596796 3.174690 5.372071 6.891081 3.104990 2.548991 7.636900 8.130912 4.450307 4.885766 6.792201 8.059111 6.687107 1.786505 0.000000 5.449065 5.293903 6.360286 3.531534 5.339122 2.202877 6.416277 4.793635 5.884142 1.105373 5.194737 7.358986 6.481283 3.803860 3.822633 4.289519 5.550972 2.520223 2.532763 6.581433 7.406385 4.919511 5.666619 5.977620 6.949267 5.492257 1.786358 1.787668 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:9,10,5,6,3,4,7,8,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.2,10.2,11.2/rA:29N2N2CCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1859599 0.5423411 0.4312768 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= 5253 NPrTT= 25936 LenC2= 4936 LenP2D= 16455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.303815702832 -462.373761632148 -0.069945929316 -462.570417890816 -0.196656258668 -462.575778718163 -0.005360827346 -462.581996423554 -0.006217705391 -462.584763370164 -0.002766946610 -462.585061550254 -0.000298180091 -462.585064168881 -0.000002618626 -462.585119758502 -0.000055589622 -462.585119710036 0.000000048466 -462.585119775721 -0.000000065685 -462.585119824886 -0.000000049165 -462.585119831683 -0.000000006796 -462.585119832459 -0.000000000777 -462.585119832461 -0.000000000001 -462.585119832472 -0.000000000011 -462.585119832 16 4.600589661435e+02 -2.273108043842e+03 7.507800056682e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179166. 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= 10731 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= 4.92D-15 1.11D-09 XBig12= 1.91D+02 6.17D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 1.36D+02 2.12D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 2.52D-01 6.35D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 5.89D-05 8.10D-04. 33 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 2.43D-09 5.23D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 4.43D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.913 1.995 102.236 -16.294 -2.182 97.075 235.451 15.828 147.182 -61.104 -11.105 181.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1048.600S Mon Feb 5 04:16:51 2018 -13.99779 -13.99692 -9.97324 -9.93694 -9.93607 -9.89650 -9.89466 -9.89060 -9.89050 -9.88225 -9.88082 -0.86785 -0.82224 -0.72068 -0.71261 -0.66682 -0.65233 -0.58923 -0.57762 -0.52670 -0.52155 -0.45835 -0.44471 -0.41198 -0.40573 -0.40276 -0.39339 -0.38564 -0.37981 -0.35281 -0.34493 -0.33016 -0.32785 -0.31797 -0.31189 -0.30149 -0.29294 -0.28560 -0.28267 -0.28240 -0.27609 -0.19621 -0.19537 0.00044 0.00448 0.06703 0.08433 0.08865 0.10282 0.10674 0.11671 0.12889 0.12992 0.13559 0.14385 0.15150 0.15658 0.15958 0.16290 0.16911 0.17818 0.18229 0.18451 0.19967 0.20220 0.20506 0.20769 0.21295 0.22045 0.22727 0.23809 0.24908 0.25463 0.27069 0.27684 0.28182 0.28763 0.29332 0.29667 0.31252 0.31858 0.32734 0.33746 0.34992 0.35515 0.36336 0.37686 0.39376 0.40091 0.41384 0.43100 0.44202 0.44823 0.46073 0.47620 0.48317 0.49992 0.51933 0.57667 0.62073 0.68187 0.69276 0.71344 0.73729 0.77819 0.80129 0.85746 0.87200 0.88213 0.90881 0.93560 0.95955 0.97238 0.98374 0.98748 1.01537 1.03589 1.04528 1.06805 1.08689 1.08961 1.09689 1.10618 1.11929 1.12477 1.16515 1.19156 1.22690 1.24017 1.24808 1.25648 1.36360 1.37612 1.39789 1.45005 22.42498 22.48983 22.49750 22.58325 22.58675 22.63438 22.63831 22.66075 22.66906 31.48970 31.55281 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.037030 -0.012667 -0.354624 -0.345472 -0.332729 -0.340407 -0.454494 -0.448704 -0.685394 -0.686663 -0.057797 0.197161 0.202300 0.189400 0.212222 0.213911 0.193869 0.221107 0.187812 0.215561 0.225049 0.204167 0.224078 0.208052 0.207150 0.217814 0.213814 0.205538 0.216974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.037030 -0.012667 0.044837 0.056150 0.075051 0.068513 -0.013884 -0.020459 -0.052377 -0.050337 -0.057797 0.00000 2.34718090e-01 6.01618461e-01 4.97802471e-01 1.39913413e+02 1.99539533e+00 1.02235706e+02 -1.62943036e+01 -2.18183653e+00 9.70746502e+01 -20.6309 -16.5971 -7.8017 -0.0008 -0.0008 -0.0002 4.5377 19.9273 44.4950 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 -19.7127 17.2977 43.9321 62.2859 75.8145 90.6853 118.0886 172.7362 192.4726 228.2705 230.1675 250.4057 258.7848 328.6538 344.7658 471.2337 495.5558 536.5943 575.4143 690.4632 738.9652 751.8307 818.6641 822.6055 834.8244 877.9924 940.0485 950.5799 954.9991 999.3977 1029.4548 1061.4691 1075.4044 1111.1857 1118.7174 1128.5559 1136.5650 1221.3464 1225.5587 1238.8848 1251.3749 1286.1402 1288.4481 1303.5293 1309.0480 1340.1725 1345.2939 1358.6301 1365.7125 1390.4346 1392.1146 1449.9012 1453.5360 1460.5461 1472.2006 1474.8290 1477.3998 1478.0649 1479.4112 1485.0165 1486.2460 1499.0645 2207.2032 2953.0569 2959.4511 2966.4587 2970.2434 2972.8347 2973.0567 2974.1862 2977.1412 3009.5558 3016.3863 3031.9705 3042.1339 3046.3035 3047.3502 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