Gaussian 09 GINC-KIMIK2020 CBGUSER 000136093 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 86.07090000000001 0 1 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15786.inp" -scrdir="/scratch/" chk=000136093.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 18 4 5 8 6 7 9 6 10 11 7 12 13 14 15 16 17 1.4745 1.4744 1.0201 1.5315 1.5305 1.0921 1.5315 1.5305 1.0921 1.5327 1.0962 1.0946 1.5333 1.0947 1.0963 1.0946 1.0961 1.0963 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 5 1 1 1 6 6 7 2 2 2 6 6 10 2 2 2 7 7 12 3 3 3 4 4 14 3 3 3 5 5 16 1 1 1 2 2 2 2 2 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 3 18 18 4 5 8 5 8 8 6 7 9 7 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 96.5423 110.1861 110.1866 101.5702 100.1868 115.1349 110.2992 114.2051 113.9656 101.6003 100.1762 115.1418 110.2657 114.2074 113.9704 102.593 111.1974 112.6338 109.999 111.918 108.4356 102.5991 112.6286 111.2597 111.8971 110.0039 108.3928 102.6045 112.631 111.1984 111.9182 109.9894 108.4353 102.5918 111.2654 112.6356 110.0129 111.8899 108.3861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 18 18 18 2 2 2 18 18 18 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 5 8 4 5 8 6 7 9 6 7 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 3 16 17 3 16 17 3 16 17 -55.6717 57.6927 -179.6124 58.6736 172.038 -65.267 55.6103 -57.724 179.5789 -58.7346 -172.0688 65.234 34.3458 -83.203 154.846 -71.2119 171.2394 49.2884 158.9136 41.3649 -80.5861 -35.1677 -155.644 82.4186 71.3159 -49.1605 -171.0979 -158.6818 80.8418 -41.0955 -34.185 -154.6911 83.3594 71.3636 -49.1426 -171.092 -158.7833 80.7106 -41.2389 35.2472 -82.3481 155.714 -71.2551 171.1496 49.2117 158.7651 41.1698 -80.7681 -0.0974 120.8995 -118.4973 118.2994 -120.7037 -0.1005 -121.0906 -0.0937 120.5095 -0.0466 118.4344 -121.0271 120.9335 -120.5854 -0.047 -118.521 -0.0399 120.4985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2073 LenP2D= 8075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00783 0.01863 0.02277 0.02691 0.03177 0.03323 0.04059 0.04371 0.04986 0.05188 0.05361 0.05363 0.05721 0.05862 0.05922 0.06627 0.06643 0.06656 0.06762 0.06798 0.07216 0.07516 0.09052 0.09741 0.10720 0.11003 0.14324 0.17173 0.26186 0.26322 0.26708 0.26942 0.29013 0.29775 0.29840 0.32485 0.34096 0.34097 0.34113 0.34202 0.34267 0.34274 0.34284 0.34397 0.34568 0.35133 0.44252 RFO step: Lambda=-7.49551074D-06. 1 2 3 0.00228853 0.00000308 0.00000000 0.00000297 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.85077 2.85072 1.95769 2.96685 2.93866 2.08065 2.96700 2.93862 2.08064 2.97778 2.09048 2.08735 2.97662 2.08677 2.08449 2.08735 2.09045 2.08449 2.08677 1.66371 1.95088 1.95093 1.81991 1.74611 1.97232 1.89785 2.00308 1.99962 1.82006 1.74605 1.97230 1.89773 2.00305 1.99971 1.78077 1.93237 1.96237 1.94422 1.96689 1.87772 1.78301 1.95115 1.92848 1.97318 1.93747 1.88976 1.78072 1.96199 1.93273 1.96675 1.94445 1.87771 1.78298 1.92838 1.95131 1.93735 1.97325 1.88978 -0.92919 1.03326 -3.11584 1.09556 3.05800 -1.09110 0.92891 -1.03343 3.11561 -1.09580 -3.05813 1.09091 0.58469 -1.48606 2.69623 -1.26610 2.94633 0.84544 2.75168 0.68093 -1.41996 -0.63310 -2.74792 1.42931 1.26817 -0.84665 -2.95260 -2.74771 1.42066 -0.68530 -0.58393 -2.69509 1.48722 1.26681 -0.84435 -2.94523 -2.75099 1.42104 -0.67984 0.63354 -1.42866 2.74850 -1.26783 2.95315 0.84713 2.74813 0.68593 -1.42010 -0.00045 2.10741 -2.06326 2.06187 -2.11346 -0.00094 -2.10885 -0.00099 2.11153 -0.00026 2.05556 -2.09999 2.09927 -2.12810 -0.00046 -2.05626 -0.00045 2.12719 -0.00006 -0.00005 -0.00011 -0.00005 -0.00004 -0.00017 -0.00006 -0.00004 -0.00017 -0.00089 -0.00025 0.00009 -0.00058 0.00001 -0.00022 0.00009 -0.00025 -0.00022 0.00001 -0.00045 0.00013 0.00013 0.00028 0.00021 -0.00029 -0.00029 0.00004 0.00009 0.00028 0.00021 -0.00029 -0.00029 0.00004 0.00009 -0.00001 0.00001 0.00003 -0.00004 -0.00005 0.00006 -0.00006 0.00008 -0.00005 -0.00009 0.00000 0.00010 0.00000 0.00003 0.00001 -0.00005 -0.00005 0.00006 -0.00006 -0.00004 0.00008 0.00000 -0.00009 0.00010 0.00017 0.00001 0.00011 0.00013 -0.00003 0.00007 -0.00017 -0.00001 -0.00010 -0.00013 0.00003 -0.00006 0.00008 0.00013 0.00003 -0.00016 -0.00012 -0.00022 -0.00006 -0.00002 -0.00012 -0.00018 -0.00007 -0.00023 0.00013 0.00023 0.00008 0.00000 0.00010 -0.00005 -0.00008 -0.00003 -0.00013 0.00017 0.00021 0.00011 0.00006 0.00011 0.00001 0.00018 0.00022 0.00007 -0.00013 -0.00008 -0.00023 0.00000 0.00005 -0.00011 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00008 0.00000 0.00007 0.00002 0.00002 -0.00008 0.00005 -0.00013 -0.00007 0.00005 -0.00013 -0.00007 -0.00001 -0.00007 0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00007 -0.00004 -0.00001 -0.00028 -0.00005 -0.00004 0.00019 0.00018 0.00017 -0.00009 -0.00007 -0.00031 0.00019 0.00018 0.00017 -0.00009 -0.00007 -0.00031 -0.00009 -0.00015 0.00035 -0.00007 0.00007 -0.00012 -0.00007 0.00015 -0.00008 0.00005 0.00009 -0.00015 -0.00009 0.00035 -0.00014 0.00007 -0.00007 -0.00012 -0.00007 -0.00007 0.00015 0.00010 0.00005 -0.00015 -0.00004 -0.00001 -0.00019 -0.00023 -0.00021 -0.00039 0.00002 0.00000 0.00018 0.00022 0.00020 0.00038 0.00012 0.00031 0.00032 -0.00013 0.00006 0.00008 0.00043 0.00062 0.00063 -0.00009 -0.00019 -0.00005 0.00016 0.00006 0.00020 -0.00025 -0.00035 -0.00021 -0.00009 -0.00029 -0.00028 0.00016 -0.00005 -0.00003 -0.00040 -0.00061 -0.00059 0.00011 0.00007 0.00021 -0.00015 -0.00019 -0.00005 0.00027 0.00023 0.00037 -0.00002 0.00038 0.00023 -0.00027 0.00014 -0.00002 -0.00042 -0.00002 -0.00017 -0.00001 -0.00009 -0.00018 0.00016 0.00008 -0.00001 0.00007 -0.00001 -0.00010 -0.00072 -0.00070 0.00001 -0.00042 0.00046 -0.00025 -0.00049 0.00048 -0.00025 -0.00316 -0.00047 0.00021 -0.00097 0.00008 -0.00047 0.00022 -0.00048 -0.00046 0.00007 -0.00187 0.00180 0.00177 0.00246 0.00012 -0.00361 -0.00123 -0.00019 0.00246 0.00238 0.00015 -0.00360 -0.00117 -0.00016 0.00241 -0.00022 0.00120 -0.00130 0.00051 -0.00182 0.00155 -0.00070 0.00017 -0.00022 -0.00137 -0.00074 0.00262 -0.00022 -0.00114 0.00104 -0.00174 0.00042 0.00156 -0.00065 -0.00021 0.00011 -0.00070 -0.00141 0.00262 0.00239 0.00184 0.00311 0.00400 0.00344 0.00472 -0.00221 -0.00171 -0.00294 -0.00383 -0.00333 -0.00456 -0.00073 -0.00174 -0.00368 -0.00146 -0.00247 -0.00441 -0.00361 -0.00462 -0.00656 -0.00158 0.00038 -0.00291 0.00080 0.00276 -0.00053 0.00149 0.00345 0.00016 0.00025 0.00302 0.00108 0.00101 0.00378 0.00184 0.00315 0.00593 0.00399 0.00127 0.00252 -0.00073 -0.00106 0.00020 -0.00305 -0.00179 -0.00054 -0.00379 0.00028 -0.00208 -0.00099 0.00179 -0.00057 0.00052 0.00288 0.00051 0.00160 0.00018 -0.00073 0.00115 -0.00073 -0.00165 0.00024 0.00116 0.00024 0.00213 -0.00070 -0.00068 -0.00006 -0.00038 0.00033 -0.00032 -0.00044 0.00035 -0.00031 -0.00318 -0.00055 0.00022 -0.00103 0.00006 -0.00051 0.00023 -0.00055 -0.00051 0.00005 -0.00215 0.00176 0.00173 0.00265 0.00029 -0.00344 -0.00132 -0.00025 0.00215 0.00257 0.00033 -0.00343 -0.00126 -0.00022 0.00210 -0.00031 0.00106 -0.00095 0.00044 -0.00175 0.00143 -0.00077 0.00032 -0.00030 -0.00132 -0.00064 0.00247 -0.00031 -0.00079 0.00089 -0.00167 0.00035 0.00144 -0.00072 -0.00029 0.00026 -0.00061 -0.00135 0.00247 0.00236 0.00183 0.00292 0.00376 0.00323 0.00433 -0.00218 -0.00171 -0.00276 -0.00360 -0.00313 -0.00418 -0.00061 -0.00143 -0.00335 -0.00159 -0.00241 -0.00433 -0.00318 -0.00400 -0.00592 -0.00167 0.00019 -0.00296 0.00097 0.00283 -0.00032 0.00123 0.00309 -0.00006 0.00016 0.00273 0.00080 0.00116 0.00373 0.00181 0.00275 0.00532 0.00340 0.00138 0.00259 -0.00053 -0.00120 0.00001 -0.00311 -0.00152 -0.00030 -0.00342 0.00027 -0.00169 -0.00076 0.00152 -0.00044 0.00050 0.00246 0.00050 0.00143 0.00017 -0.00082 0.00098 -0.00057 -0.00157 0.00023 0.00123 0.00023 0.00203 2.85006 2.85004 1.95763 2.96648 2.93899 2.08033 2.96656 2.93898 2.08033 2.97460 2.08993 2.08756 2.97559 2.08683 2.08397 2.08758 2.08990 2.08398 2.08682 1.66156 1.95263 1.95266 1.82256 1.74641 1.96888 1.89653 2.00283 2.00177 1.82263 1.74637 1.96887 1.89647 2.00283 2.00181 1.78046 1.93343 1.96142 1.94466 1.96514 1.87915 1.78225 1.95148 1.92818 1.97186 1.93683 1.89223 1.78041 1.96120 1.93362 1.96508 1.94480 1.87914 1.78226 1.92810 1.95157 1.93674 1.97189 1.89226 -0.92683 1.03509 -3.11292 1.09932 3.06124 -1.08677 0.92672 -1.03514 3.11285 -1.09940 -3.06126 1.08673 0.58407 -1.48749 2.69288 -1.26770 2.94392 0.84111 2.74850 0.67693 -1.42588 -0.63477 -2.74772 1.42635 1.26913 -0.84382 -2.95293 -2.74648 1.42375 -0.68535 -0.58377 -2.69236 1.48802 1.26797 -0.84062 -2.94342 -2.74823 1.42636 -0.67644 0.63492 -1.42607 2.74797 -1.26903 2.95316 0.84402 2.74661 0.68562 -1.42352 -0.00018 2.10571 -2.06402 2.06339 -2.11390 -0.00044 -2.10639 -0.00050 2.11296 -0.00009 2.05473 -2.09901 2.09870 -2.12967 -0.00023 -2.05504 -0.00022 2.12922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000889 0.000159 0.009312 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125106e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 18 4 5 8 6 7 9 6 10 11 7 12 13 14 15 16 17 1.5086 1.5085 1.036 1.57 1.5551 1.101 1.5701 1.5551 1.101 1.5758 1.1062 1.1046 1.5752 1.1043 1.1031 1.1046 1.1062 1.1031 1.1043 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 2 2 3 1 1 1 4 4 5 1 1 1 6 6 7 2 2 2 6 6 10 2 2 2 7 7 12 3 3 3 4 4 14 3 3 3 5 5 16 1 1 1 2 2 2 2 2 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 3 18 18 4 5 8 5 8 8 6 7 9 7 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 95.3238 111.777 111.78 104.2732 100.0448 113.0055 108.739 114.7683 114.5697 104.2818 100.0411 113.0044 108.732 114.7661 114.5751 102.0305 110.7169 112.4352 111.3956 112.6944 107.5853 102.1592 111.7928 110.494 113.0547 111.0089 108.2753 102.0278 112.4137 110.7374 112.6865 111.4087 107.5846 102.1573 110.4883 111.8017 111.0017 113.0588 108.2767 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 3 3 18 18 18 2 2 2 18 18 18 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 5 8 4 5 8 6 7 9 6 7 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 3 16 17 3 16 17 3 16 -53.2386 59.2013 -178.5248 62.7708 175.2107 -62.5154 53.2224 -59.2112 178.5112 -62.7845 -175.2181 62.5043 33.5001 -85.145 154.4825 -72.5424 168.8125 48.44 157.6597 39.0146 -81.3578 -36.274 -157.4439 81.8937 72.6606 -48.5093 -169.1717 -157.4322 81.3978 -39.2646 -33.4567 -154.4174 85.2113 72.5828 -48.3779 -168.7491 -157.6199 81.4194 -38.9519 36.2993 -81.8565 157.4773 -72.6412 169.2031 48.5368 157.4565 39.3007 -81.3656 -0.0257 120.7454 -118.2159 118.1363 -121.0926 -0.0539 -120.8281 -0.057 120.9817 -0.0148 117.7747 -120.3203 120.2792 -121.9312 -0.0263 -117.8153 -0.0257 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.474504 0.000000 1.474435 2.200802 0.000000 2.329233 1.531452 2.391470 0.000000 2.305412 1.530527 2.390927 2.512803 0.000000 2.329714 2.391243 1.531497 1.532703 2.942556 0.000000 2.305139 2.391090 1.530472 2.944029 1.533302 2.512284 0.000000 2.175973 1.092116 3.233664 2.215749 2.212042 3.370750 3.368527 0.000000 2.176009 3.233731 1.092139 3.370612 3.368675 2.215834 2.212068 4.209402 0.000000 2.779579 2.181996 3.127375 1.096222 3.471439 2.167980 3.943424 2.480347 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0.39562 -0.00398 0.00056 0.00884 -0.51404 0.00034 -0.00281 0.35408 -0.07581 -0.00010 -0.07257 0.03051 -0.00013 -0.00001 -0.05267 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.15950 0.83076 0.84943 0.77830 1.12016 0.88870 1.01002 0.34587 0.06731 0.21719 1.17436 0.81408 0.73635 0.55202 0.88415 0.89071 0.82785 0.02988 0.16970 0.10477 1.17436 0.81408 0.73635 0.55198 0.88417 0.89063 0.82794 0.03037 0.16963 0.10475 1.17428 0.81419 0.72759 0.59631 0.89611 0.86643 0.91660 0.15899 0.11046 0.23258 1.17426 0.81420 0.72839 0.59445 0.89687 0.86790 0.91417 0.15634 0.11487 0.18941 1.17428 0.81419 0.72758 0.59624 0.89618 0.86650 0.91656 0.15894 0.11077 0.23184 1.17426 0.81420 0.72840 0.59440 0.89695 0.86777 0.91415 0.15679 0.11467 0.18925 0.52386 0.22556 0.52385 0.22559 0.52078 0.24341 0.51941 0.26731 0.51952 0.28242 0.51846 0.23964 0.51941 0.26722 0.52083 0.24337 0.51846 0.23952 0.51950 0.28254 0.51596 0.23965 1.1813 0.0012 0.9582 1.5211 -43.1204 -42.5025 -45.3676 -0.0005 -3.3055 -0.0053 0.5431 1.1611 -1.7041 -0.0005 -3.3055 -0.0053 -2.7778 -0.0071 1.7945 -1.0730 -0.0025 -4.5851 5.5984 0.0077 -4.1393 -0.0010 -342.0423 -270.3077 -195.8001 0.0176 -0.1321 -0.0025 -0.0013 -10.1120 -0.0160 -104.7559 -92.5053 -74.8848 -0.0045 0.9017 -0.0202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.508561 0.000000 1.508538 2.230191 0.000000 2.430736 1.569991 2.445261 0.000000 2.347841 1.555073 2.435365 2.540038 0.000000 2.430922 2.445248 1.570068 1.575774 2.988742 0.000000 2.347744 2.435415 1.555052 2.989125 1.575159 2.539972 0.000000 2.187763 1.101031 3.263167 2.263966 2.248194 3.434119 3.423271 0.000000 2.187728 3.263161 1.101030 3.433998 3.423334 2.264007 2.248239 4.231015 0.000000 2.897592 2.217521 3.198545 1.106234 3.504984 2.231290 4.004815 2.516267 4.051009 0.000000 3.385248 2.237994 3.228808 1.104577 2.724306 2.246381 3.353931 2.784141 4.245819 1.783869 0.000000 3.322007 2.216464 3.217706 2.709224 1.104272 3.343978 2.250085 2.759904 4.235556 3.700730 2.425610 0.000000 2.774995 2.199117 3.180172 3.503845 1.103063 4.000571 2.223446 2.494746 4.029488 4.354534 3.716381 1.788884 0.000000 3.385024 3.228123 2.237795 2.246284 3.352443 1.104578 2.723422 4.245252 2.784281 2.994895 2.427962 3.434901 4.421296 0.000000 2.898637 3.199244 2.217839 2.231446 4.004861 1.106219 3.504989 4.052041 2.516356 2.383125 2.994526 4.416628 4.960162 1.783851 0.000000 2.774472 3.179846 2.199028 4.000691 2.223356 3.503819 1.103066 4.028923 2.494883 4.959665 4.422627 2.995632 2.365957 3.715790 4.354627 0.000000 3.322084 3.218085 2.216557 3.344992 2.250135 2.709448 1.104271 4.235841 2.759865 4.417418 3.437228 2.440120 2.995479 2.424967 3.700617 1.788901 0.000000 1.035967 2.123342 2.123358 2.664459 3.299938 2.664818 3.299876 2.539678 2.539617 2.734790 3.742971 4.192707 3.736509 3.743201 2.736272 3.736020 4.192868 0.000000 3.7209899 3.1860878 2.7555177 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2073 LenP2D= 8039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.40D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -289.385474884083 -289.423874338290 -0.038399454207 -289.556763052870 -0.132888714580 -289.557121011703 -0.000357958832 -289.559109466713 -0.001988455010 -289.559130278437 -0.000020811724 -289.559135447907 -0.000005169470 -289.559257391401 -0.000121943494 -289.559258353937 -0.000000962535 -289.559258353865 0.000000000072 -289.559258371762 -0.000000017897 -289.559258373448 -0.000000001686 -289.559258373477 -0.000000000029 -289.559258373483 -0.000000000006 -289.559258373 14 2.886083554612e+02 -1.338880279224e+03 4.276718292583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10132568. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64752738e-01 4.87104034e-04 3.76997386e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015467739 -0.000022542 -0.032705086 -0.002004598 -0.012386846 -0.001184613 -0.002109845 0.012400891 -0.001093501 0.009617176 -0.013598975 0.015184666 -0.007809790 -0.012095008 0.006689368 0.009658189 0.013589984 0.015125425 -0.007864940 0.012110529 0.006742177 -0.000193284 -0.003485298 -0.005219756 -0.000196451 0.003462345 -0.005218659 0.003844844 -0.005806280 -0.001599908 0.002071870 -0.004354035 0.005725875 0.000559725 -0.004984315 0.004799063 -0.001923551 -0.004393000 -0.002106006 0.002034490 0.004354434 0.005718640 0.003915000 0.005860512 -0.001610155 -0.001926742 0.004364487 -0.002123403 0.000553641 0.004987069 0.004757146 0.007242005 -0.000003952 -0.011881274 0.032705086 0.008373318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -289.567684154138 -289.567738569888 -0.000054415750 -289.567733927278 0.000004642610 -289.567745179414 -0.000011252136 -289.567745263260 -0.000000083846 -289.567745275871 -0.000000012611 -289.567745276040 -0.000000000169 -289.567745276045 -0.000000000005 -289.567745276047 -0.000000000002 -289.567745276 9 2.880030657009e+02 -1.325441590256e+03 4.213762450483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10131720. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -13.972724 -9.917807 -9.917801 -9.888324 -9.888269 -9.884273 -9.884213 -0.845555 -0.683626 -0.662797 -0.653285 -0.535347 -0.507501 -0.483686 -0.460232 -0.419644 -0.398732 -0.346750 -0.343409 -0.320705 -0.314260 -0.306600 -0.301161 -0.280305 -0.278393 -0.249575 -0.172753 0.059807 0.097302 0.103923 0.118901 0.119791 0.126352 0.136852 0.144792 0.147918 0.164325 0.180109 0.186339 0.193203 0.202429 0.209979 0.234497 0.270524 0.285445 0.287060 0.292068 0.303137 0.310424 0.315736 0.330003 0.341390 0.395273 0.405648 0.420170 0.424944 0.440345 0.445130 0.451361 0.454012 0.476199 0.520065 0.568921 0.586753 0.641691 0.751448 0.806930 0.827865 0.915433 0.939685 0.983774 1.004339 1.014283 1.027925 1.033135 1.086318 1.118682 1.155621 1.175017 1.215921 1.260308 1.270475 1.422869 1.459417 1.478125 22.468902 22.582506 22.608993 22.640619 22.667907 22.681776 31.512247 22.048974 15.959034 15.959865 15.959247 15.957244 15.958748 15.957191 1.548427 1.591659 1.388009 1.461386 1.387677 1.436842 1.365653 1.014695 0.972003 1.001524 1.175862 1.099322 1.355693 1.367098 1.161742 1.289298 1.249375 1.271593 1.320341 1.743030 1.090352 1.232051 1.143210 1.219966 1.073648 1.186630 1.220633 1.334521 1.176198 1.511421 1.356982 1.336446 1.177765 1.249142 1.536564 1.269692 1.627798 1.351997 1.718120 1.149980 1.189923 1.343006 1.615101 1.211859 1.163074 2.330200 1.640372 2.187536 1.906884 2.703181 1.763929 2.094431 2.657218 2.008058 2.179279 1.885784 1.793217 1.087972 2.325549 2.144777 2.709953 3.058913 3.018455 2.929380 3.103383 3.067296 3.004638 2.810171 2.654640 2.604237 2.565168 2.631864 2.801084 2.800787 3.062879 2.776968 2.820066 3.727473 57.421061 57.417909 57.412550 57.383396 57.385697 57.364060 80.073421 2.880030657009D+02 PT176.700S 2017-07-10T22:00:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H -0.267254 -0.183859 -0.184256 -0.493548 -0.450868 -0.493087 -0.450848 0.250581 0.250566 0.235812 0.213279 0.198058 0.241902 0.213366 0.235793 0.242014 0.197959 0.244390 0.00000 -9.88427 -9.88421 -0.84556 -0.68363 -0.66280 -0.65328 -0.53535 -0.50750 -0.48369 -0.46023 -0.41964 -0.39873 -0.34675 -0.34341 -0.32070 -0.31426 -0.30660 -0.30116 -0.28031 -0.27839 -0.24957 -0.17275 0.05981 0.09730 0.10392 0.11890 0.11979 0.12635 0.13685 0.14479 0.14792 0.16432 0.18011 0.18634 0.19320 0.20243 0.20998 0.23450 0.27052 0.28545 0.28706 0.29207 0.30314 0.31042 0.31574 0.33000 0.34139 0.39527 0.40565 0.42017 0.42494 0.44034 0.44513 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0.00001 0.08235 -0.90464 -0.00023 0.43179 0.39108 0.00221 0.82047 1.16117 0.42729 -0.00020 0.00085 -0.68123 0.00175 0.00400 0.55568 -0.00102 0.00051 0.00069 -0.20103 0.00061 -0.18322 0.00013 0.03756 0.00110 -0.00048 0.67007 0.32583 0.15118 -0.00030 0.27573 0.00001 -0.00069 -0.04637 -0.00113 -0.57194 -0.00013 0.34743 -0.00075 -0.00001 -1.73096 0.00110 -1.41983 -0.00075 0.81541 1.59749 0.00051 0.20502 -0.00019 0.08495 -0.39384 0.06682 -0.39326 -0.00144 -0.00020 -0.00174 -0.48295 0.00018 -0.00099 0.28794 -0.06660 -0.00005 0.06783 0.03868 -0.00005 0.00001 -0.05109 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.15961 0.83070 0.85360 0.80205 1.12196 0.87850 0.97552 0.36858 0.08505 0.20764 1.17445 0.81409 0.73457 0.57797 0.87008 0.87544 0.81510 0.05227 0.16530 0.11163 1.17445 0.81409 0.73457 0.57797 0.87008 0.87538 0.81516 0.05240 0.16526 0.11167 1.17436 0.81423 0.72610 0.62008 0.88530 0.84988 0.90453 0.16291 0.12144 0.19966 1.17433 0.81422 0.72754 0.61383 0.88834 0.85261 0.90487 0.15436 0.12452 0.17108 1.17436 0.81423 0.72609 0.62011 0.88525 0.84997 0.90450 0.16285 0.12163 0.19931 1.17433 0.81422 0.72755 0.61379 0.88843 0.85250 0.90487 0.15460 0.12433 0.17117 0.51973 0.23975 0.51973 0.23976 0.51608 0.26014 0.51473 0.28001 0.51530 0.29390 0.51537 0.25082 0.51474 0.28001 0.51608 0.26010 0.51537 0.25080 0.51530 0.29389 0.50688 0.24806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H -0.283196 -0.190913 -0.191028 -0.458494 -0.425709 -0.458306 -0.425801 0.240515 0.240509 0.223782 0.205264 0.190799 0.233810 0.205251 0.223812 0.233832 0.190813 0.245062 0.00000 4.75910952e-01 5.82142591e-04 3.23062215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2096 0.0015 0.8211 1.4620 -43.7040 -42.3268 -44.9317 -0.0018 -3.2706 -0.0045 -0.0498 1.3274 -1.2775 -0.0018 -3.2706 -0.0045 -2.6113 -0.0082 0.0397 -0.9826 -0.0018 -4.2300 6.1247 0.0075 -4.0109 -0.0002 -350.2820 -281.6484 -203.4409 -0.0197 -2.0970 -0.0296 0.0046 -13.4936 -0.0150 -106.2531 -96.7583 -77.6583 -0.0034 0.2604 -0.0284 0 -289.5677453 3.379E-9 2.237E-4 -0.0370308,0.9868575,-0.9498268,-0.0013701,-2.4315816,-0.0033341 C01 [X(C6H11N1)] 0.475911 0.0005821 0.3230622 @ -0.000003217 -0.000008141 -0.000601148 -0.000002647 0.000682375 0.000108648 0.000031226 -0.000674601 0.000118342 0.000162995 0.000390292 -0.000024808 -0.000206756 -0.000098816 0.000209580 0.000127372 -0.000390523 -0.000003925 -0.000217736 0.000095855 0.000195521 0.000144644 0.000275630 -0.000191977 0.000137807 -0.000273525 -0.000189569 -0.000203752 0.000125027 0.000104192 -0.000102797 0.000137169 0.000160788 0.000084772 0.000190845 0.000081519 0.000229505 0.000183940 -0.000097270 -0.000085236 -0.000134319 0.000162837 -0.000209121 -0.000132507 0.000088229 0.000228537 -0.000176590 -0.000093024 0.000093210 -0.000192380 0.000079737 -0.000208807 0.000000271 -0.000107670 86.07090000000001 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000136093 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25620.inp" -scrdir="/scratch/" chk=000136093-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 000136093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 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 (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| 0.000668 0.000229 0.011145 0.003702 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.123085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 326.4945465807 92 212 92 27 27 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.508561 0.000000 1.508538 2.230191 0.000000 2.430735 1.569991 2.445260 0.000000 2.347841 1.555074 2.435365 2.540038 0.000000 2.430922 2.445249 1.570068 1.575774 2.988742 0.000000 2.347744 2.435416 1.555052 2.989124 1.575159 2.539972 0.000000 2.187763 1.101031 3.263167 2.263966 2.248195 3.434120 3.423272 0.000000 2.187728 3.263161 1.101030 3.433998 3.423334 2.264007 2.248238 4.231015 0.000000 2.897592 2.217521 3.198546 1.106234 3.504984 2.231290 4.004815 2.516267 4.051010 0.000000 3.385247 2.237994 3.228807 1.104576 2.724307 2.246381 3.353930 2.784141 4.245818 1.783869 0.000000 3.322007 2.216464 3.217705 2.709224 1.104272 3.343978 2.250085 2.759904 4.235556 3.700729 2.425609 0.000000 2.774995 2.199117 3.180171 3.503844 1.103063 4.000571 2.223446 2.494745 4.029488 4.354534 3.716381 1.788884 0.000000 3.385023 3.228123 2.237795 2.246284 3.352443 1.104578 2.723421 4.245252 2.784281 2.994896 2.427962 3.434900 4.421295 0.000000 2.898636 3.199243 2.217839 2.231446 4.004861 1.106219 3.504988 4.052041 2.516356 2.383125 2.994525 4.416627 4.960161 1.783851 0.000000 2.774472 3.179846 2.199027 4.000691 2.223356 3.503819 1.103066 4.028923 2.494882 4.959665 4.422627 2.995632 2.365957 3.715790 4.354626 0.000000 3.322084 3.218085 2.216556 3.344992 2.250135 2.709448 1.104271 4.235842 2.759865 4.417418 3.437228 2.440120 2.995480 2.424966 3.700616 1.788901 0.000000 1.035966 2.123342 2.123358 2.664459 3.299938 2.664818 3.299876 2.539678 2.539616 2.734790 3.742971 4.192706 3.736508 3.743200 2.736272 3.736019 4.192868 0.000000 C6H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)/rA:18NCCCCCCHHHHHHHHHHH/rB:s1;s1;s2;s2;s3s4;s3s5;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;; 3.7209901 3.1860879 2.7555180 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= 2080 NPrTT= 10333 LenC2= 2073 LenP2D= 8039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.40D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -289.412778546374 -289.447859052399 -0.035080506025 -289.565607002664 -0.117747950265 -289.565517897808 0.000089104856 -289.567508870094 -0.001990972286 -289.567569713550 -0.000060843456 -289.567575366692 -0.000005653142 -289.567750811185 -0.000175444493 -289.567751562573 -0.000000751387 -289.567751548390 0.000000014183 -289.567751583384 -0.000000034994 -289.567751584871 -0.000000001486 -289.567751584923 -0.000000000052 -289.567751584929 -0.000000000007 -289.567751585 14 2.880030511461e+02 -1.325441568245e+03 4.213762189329e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10131876. IVT= 45238 IEndB= 45238 NGot= 939524096 MDV= 930326078 LenX= 930326078 LenY= 930317173 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= 4278 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10131599. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.08D-15 1.75D-09 XBig12= 5.74D+01 2.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.08D-15 1.75D-09 XBig12= 3.33D+00 4.83D-01. 54 vectors produced by pass 2 Test12= 3.08D-15 1.75D-09 XBig12= 5.10D-03 9.81D-03. 54 vectors produced by pass 3 Test12= 3.08D-15 1.75D-09 XBig12= 1.08D-06 2.22D-04. 22 vectors produced by pass 4 Test12= 3.08D-15 1.75D-09 XBig12= 4.90D-11 1.24D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.75D-09 XBig12= 1.32D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 241 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.778 0.001 66.523 -1.002 0.000 61.436 100.528 0.002 105.508 -1.145 0.000 104.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335S 2017-07-10T22:02:34.000+02:00 -13.97273 -9.91781 -9.91780 -9.88833 -9.88827 -9.88427 -9.88421 -0.84556 -0.68363 -0.66280 -0.65328 -0.53535 -0.50750 -0.48369 -0.46023 -0.41964 -0.39873 -0.34675 -0.34341 -0.32071 -0.31426 -0.30660 -0.30116 -0.28031 -0.27839 -0.24957 -0.17276 0.05981 0.09730 0.10392 0.11890 0.11979 0.12635 0.13685 0.14479 0.14792 0.16432 0.18011 0.18634 0.19320 0.20243 0.20998 0.23450 0.27052 0.28544 0.28706 0.29207 0.30314 0.31042 0.31574 0.33000 0.34139 0.39527 0.40565 0.42017 0.42494 0.44035 0.44513 0.45136 0.45401 0.47620 0.52006 0.56892 0.58675 0.64169 0.75145 0.80693 0.82784 0.91543 0.93968 0.98377 1.00434 1.01428 1.02793 1.03313 1.08632 1.11868 1.15562 1.17502 1.21592 1.26031 1.27047 1.42287 1.45942 1.47813 22.46890 22.58251 22.60899 22.64062 22.66791 22.68178 31.51224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H -0.283199 -0.190913 -0.191027 -0.458505 -0.425690 -0.458314 -0.425784 0.240512 0.240506 0.223781 0.205265 0.190794 0.233806 0.205251 0.223811 0.233828 0.190809 0.245070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.038130 0.049599 0.049479 -0.029460 -0.001090 -0.029252 -0.001147 0.00000 -4.68937948e-01 1.16663433e-04 -3.33071935e-01 6.67777169e+01 7.94607034e-04 6.65231772e+01 -1.00217526e+00 1.53789829e-04 6.14359596e+01 -0.0011 -0.0010 -0.0009 32.8387 39.4606 43.0338 157.8343 320.4620 393.5383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 157.3177 320.4564 393.5369 506.5751 556.3129 749.9346 763.2627 774.1173 800.7992 814.3506 859.0490 885.3473 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