Gaussian 09 GINC-KIMIK2035 CBGUSER 000104059 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11579999999998 0 1 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32663.inp" -scrdir="/scratch/" chk=000104059.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 000104059 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 7 8 5 6 9 9 13 12 25 26 7 14 15 8 16 17 18 19 20 21 10 11 22 12 23 13 24 1.4275 1.4271 1.4694 1.467 1.3986 1.3691 1.3518 1.4043 1.0112 1.0113 1.5244 1.0963 1.0969 1.5247 1.0969 1.0953 1.0946 1.0967 1.0967 1.0945 1.4019 1.3906 1.0861 1.3904 1.0867 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 9 12 12 25 2 2 2 7 7 14 2 2 2 8 8 16 1 1 1 5 5 18 1 1 1 6 6 20 2 2 3 9 9 11 10 10 12 4 4 11 3 3 12 1 2 2 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 8 6 9 9 13 25 26 26 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 10 10 11 22 22 12 23 23 11 13 13 12 24 24 110.5948 115.1899 118.1642 119.9164 117.6601 120.113 120.0983 119.7885 109.7384 111.0959 108.8726 108.8885 109.8489 108.3766 109.7472 108.495 112.0865 109.8077 108.8704 107.7983 110.464 107.9201 109.3885 109.9552 111.3756 107.6328 110.5089 109.4336 107.8865 111.3537 109.9212 107.6306 120.0001 118.5317 121.4682 119.1916 121.4003 119.4032 119.7315 119.4912 120.777 121.025 121.0755 117.8996 124.0489 114.5829 121.3681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 13 13 9 9 25 25 26 26 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 3 3 9 9 22 22 10 10 23 23 4 4 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 18 19 6 20 21 7 14 15 7 14 15 8 16 17 8 16 17 3 10 3 10 2 10 12 24 11 13 11 13 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 4 13 4 13 3 24 3 24 -62.7344 177.0323 60.2047 62.7315 -60.2404 -177.071 -49.3612 -169.8298 70.8963 159.3573 38.8887 -80.3852 49.3351 -70.6467 170.4343 -159.9225 80.0957 -38.8233 29.9547 -150.0026 -119.9357 60.107 -179.9537 0.0023 -0.0156 179.9973 -179.9583 0.0524 -0.048 179.9628 54.4408 173.4457 -67.333 176.239 -64.756 54.4652 -65.2216 53.7834 173.0047 -54.4537 67.3937 -173.4238 64.7249 -173.4277 -54.2452 -177.471 -55.6236 63.5589 179.9612 0.7727 0.0046 -179.1839 0.0011 -179.8223 179.206 -0.6174 179.9973 -0.0132 -0.1816 179.808 -179.9892 -0.0031 0.0212 -179.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5076 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.07D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00613 0.00792 0.00981 0.01599 0.01634 0.01690 0.02017 0.02056 0.02133 0.02191 0.02214 0.02245 0.02297 0.02858 0.03371 0.04300 0.05014 0.05136 0.05535 0.05802 0.06277 0.06383 0.08479 0.09016 0.09199 0.09260 0.10996 0.11660 0.11698 0.13533 0.15183 0.15995 0.15999 0.16016 0.16056 0.16715 0.16884 0.21899 0.22944 0.23112 0.23422 0.24546 0.25005 0.28390 0.29206 0.33124 0.33865 0.33942 0.34048 0.34076 0.34222 0.34288 0.34400 0.34626 0.35060 0.35191 0.35233 0.35376 0.37039 0.39138 0.40109 0.43144 0.44665 0.45376 0.45757 0.45770 0.46448 0.48400 0.50747 0.53359 0.54993 RFO step: Lambda=-7.03922666D-08. 1 2 0.00086947 0.00000075 0.00000145 0.00000142 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.79128 2.77442 2.79818 2.78227 2.66655 2.58954 2.56314 2.64516 1.91836 1.91797 2.89822 2.08169 2.10465 2.91648 2.10637 2.08614 2.08308 2.10057 2.10207 2.08408 2.70107 2.65687 2.06528 2.69103 2.07299 2.68832 2.07631 1.90471 1.99308 2.07522 2.12175 2.08898 2.10590 2.11178 2.06548 1.92403 1.88171 1.92212 1.94482 1.90543 1.88533 1.92109 1.93964 1.92392 1.91152 1.88028 1.88611 1.93868 1.83958 1.90972 1.93868 1.92004 1.91555 1.95501 1.91341 1.84459 1.90609 1.93073 1.91313 2.03357 2.15094 2.09845 2.08574 2.12344 2.07393 2.10189 2.08568 2.09556 2.13236 2.12461 2.02617 2.16471 2.02113 2.09734 -1.04484 3.13706 1.07834 1.03331 -1.08555 3.13714 -0.91526 -3.04170 1.18833 2.66901 0.54257 -1.51059 0.89368 -1.22707 2.96541 -2.70365 1.45878 -0.63193 -0.33809 2.82612 -3.00328 0.16093 -3.09433 0.02536 -0.00221 -3.13944 -3.13204 -0.00023 0.00113 3.13294 0.97844 3.02000 -1.13870 3.06706 -1.17457 0.94992 -1.13514 0.90642 3.03090 -0.95117 1.17189 -3.00422 1.18626 -2.97386 -0.86678 -3.04947 -0.92641 1.18067 3.08826 -0.06685 -0.02990 3.09818 0.01125 3.14135 -3.11722 0.01289 -3.14032 0.01054 0.01283 -3.11950 3.13501 -0.01112 -0.01580 3.12126 -0.00001 -0.00003 -0.00003 -0.00006 -0.00012 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00011 -0.00009 -0.00007 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00000 0.00010 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00031 0.00012 0.00008 0.00001 -0.00001 0.00004 -0.00003 0.00006 0.00000 0.00006 0.00008 -0.00007 -0.00013 0.00012 0.00003 0.00004 0.00007 -0.00019 -0.00007 0.00000 0.00004 0.00002 -0.00002 -0.00005 0.00001 0.00009 0.00002 0.00006 -0.00007 -0.00010 0.00001 -0.00002 0.00008 -0.00006 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00004 0.00003 0.00003 -0.00007 -0.00014 -0.00014 -0.00019 -0.00002 0.00000 -0.00006 0.00055 0.00042 0.00055 -0.00056 -0.00070 -0.00057 -0.00072 -0.00090 -0.00086 0.00044 0.00026 0.00030 0.00059 0.00056 -0.00068 -0.00071 0.00018 0.00021 -0.00008 0.00007 0.00006 0.00001 -0.00014 -0.00018 -0.00017 -0.00013 -0.00016 -0.00009 -0.00004 -0.00008 -0.00025 -0.00020 -0.00023 0.00050 0.00054 0.00044 0.00066 0.00069 0.00060 0.00051 0.00054 0.00044 -0.00014 -0.00022 -0.00017 -0.00025 0.00001 -0.00006 0.00008 0.00002 0.00006 0.00011 0.00013 0.00017 -0.00003 -0.00019 -0.00007 -0.00024 -0.00001 -0.00007 -0.00014 -0.00016 -0.00030 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00013 0.00008 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00006 0.00001 -0.00004 0.00001 -0.00007 0.00000 -0.00009 -0.00001 0.00027 0.00023 0.00009 -0.00002 -0.00002 0.00004 0.00009 -0.00002 -0.00001 -0.00005 0.00005 -0.00006 0.00005 -0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00010 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00007 0.00012 -0.00008 -0.00005 -0.00005 0.00018 -0.00012 0.00007 -0.00006 -0.00001 -0.00008 0.00009 0.00000 -0.00005 -0.00006 0.00011 0.00000 0.00003 0.00012 0.00002 -0.00002 0.00005 0.00012 0.00014 0.00023 -0.00101 -0.00099 -0.00090 -0.00011 -0.00010 -0.00012 0.00107 0.00107 0.00106 0.00088 0.00111 -0.00027 -0.00005 -0.00002 -0.00023 0.00010 -0.00006 0.00019 0.00036 -0.00057 -0.00041 -0.00003 -0.00004 -0.00008 -0.00004 -0.00004 -0.00008 -0.00010 -0.00011 -0.00015 -0.00003 -0.00001 -0.00006 -0.00003 0.00000 -0.00006 0.00000 0.00002 -0.00003 0.00003 0.00012 0.00025 0.00035 -0.00014 0.00006 -0.00024 -0.00003 0.00017 0.00002 -0.00003 -0.00019 -0.00015 0.00002 0.00001 0.00017 -0.00006 -0.00018 -0.00023 -0.00023 -0.00026 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00006 0.00005 0.00003 0.00010 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00006 0.00029 0.00038 0.00030 0.00010 -0.00003 0.00002 0.00001 0.00015 -0.00003 0.00005 0.00003 -0.00002 -0.00019 0.00017 0.00002 -0.00001 0.00004 -0.00020 -0.00003 0.00002 0.00005 -0.00001 -0.00006 0.00005 -0.00005 0.00009 0.00002 0.00007 -0.00004 -0.00008 -0.00006 0.00011 0.00000 -0.00011 -0.00001 0.00014 -0.00013 0.00008 -0.00006 -0.00002 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00004 -0.00014 -0.00011 -0.00007 0.00000 -0.00002 -0.00001 0.00068 0.00056 0.00078 -0.00157 -0.00169 -0.00147 -0.00083 -0.00101 -0.00098 0.00151 0.00133 0.00136 0.00148 0.00167 -0.00095 -0.00075 0.00016 -0.00002 0.00002 0.00001 0.00025 0.00037 -0.00071 -0.00059 -0.00021 -0.00017 -0.00024 -0.00012 -0.00008 -0.00016 -0.00035 -0.00031 -0.00038 0.00047 0.00053 0.00037 0.00063 0.00069 0.00054 0.00051 0.00056 0.00041 -0.00011 -0.00009 0.00008 0.00010 -0.00013 0.00001 -0.00015 -0.00001 0.00024 0.00012 0.00010 -0.00002 -0.00018 -0.00017 -0.00007 -0.00006 2.79122 2.77423 2.79796 2.78204 2.66629 2.58958 2.56317 2.64518 1.91836 1.91796 2.89816 2.08174 2.10469 2.91658 2.10635 2.08615 2.08309 2.10059 2.10210 2.08410 2.70112 2.65691 2.06528 2.69102 2.07300 2.68828 2.07633 1.90465 1.99337 2.07560 2.12205 2.08908 2.10587 2.11180 2.06549 1.92418 1.88168 1.92217 1.94485 1.90541 1.88514 1.92125 1.93967 1.92391 1.91156 1.88008 1.88608 1.93870 1.83963 1.90971 1.93862 1.92009 1.91550 1.95510 1.91343 1.84466 1.90604 1.93065 1.91307 2.03368 2.15093 2.09835 2.08573 2.12358 2.07380 2.10197 2.08562 2.09554 2.13235 2.12467 2.02613 2.16469 2.02111 2.09738 -1.04498 3.13695 1.07827 1.03330 -1.08557 3.13714 -0.91458 -3.04113 1.18911 2.66743 0.54088 -1.51206 0.89286 -1.22808 2.96443 -2.70214 1.46011 -0.63057 -0.33662 2.82779 -3.00423 0.16018 -3.09417 0.02534 -0.00219 -3.13943 -3.13180 0.00013 0.00042 3.13235 0.97824 3.01983 -1.13894 3.06693 -1.17465 0.94976 -1.13549 0.90610 3.03052 -0.95070 1.17241 -3.00384 1.18690 -2.97317 -0.86624 -3.04897 -0.92585 1.18108 3.08815 -0.06694 -0.02982 3.09828 0.01111 3.14136 -3.11737 0.01287 -3.14008 0.01066 0.01293 -3.11952 3.13483 -0.01129 -0.01587 3.12120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000016 0.003627 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.543236e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 7 8 5 6 9 9 13 12 25 26 7 14 15 8 16 17 18 19 20 21 10 11 22 12 23 13 24 1.4771 1.4682 1.4807 1.4723 1.4111 1.3703 1.3564 1.3998 1.0152 1.0149 1.5337 1.1016 1.1137 1.5433 1.1146 1.1039 1.1023 1.1116 1.1124 1.1028 1.4293 1.406 1.0929 1.424 1.097 1.4226 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 9 12 12 25 2 2 2 7 7 14 2 2 2 8 8 16 1 1 1 5 5 18 1 1 1 6 6 20 2 2 3 9 9 11 10 10 12 4 4 11 3 3 12 1 2 2 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 8 6 9 9 13 25 26 26 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 10 10 11 22 22 12 23 23 11 13 13 12 24 24 109.1321 114.195 118.9016 121.5671 119.6899 120.6591 120.9961 118.3431 110.2388 107.814 110.1294 111.4298 109.173 108.0214 110.0702 111.1333 110.2324 109.522 107.732 108.066 111.0782 105.4002 109.4187 111.0781 110.0103 109.7528 112.014 109.6301 105.6872 109.2108 110.6226 109.6141 116.515 123.2397 120.2326 119.504 121.6641 118.8275 120.4295 119.5006 120.0666 122.1754 121.7313 116.0911 124.0287 115.8022 120.1686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 13 13 9 9 25 25 26 26 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 3 3 9 9 22 22 10 10 23 23 4 4 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 18 19 6 20 21 7 14 15 7 14 15 8 16 17 8 16 17 3 10 3 10 2 10 12 24 11 13 11 13 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 4 13 4 13 3 24 3 -59.8652 179.7403 61.7842 59.204 -62.1973 179.7452 -52.4405 -174.2764 68.0864 152.9227 31.0868 -86.5504 51.2043 -70.306 169.9053 -154.908 83.5817 -36.2069 -19.3713 161.9248 -172.0755 9.2207 -177.2921 1.4531 -0.1264 -179.8769 -179.4528 -0.0134 0.0646 179.504 56.0606 173.0333 -65.2425 175.7294 -67.2978 54.4263 -65.039 51.9338 173.6579 -54.4983 67.1441 -172.1289 67.9678 -170.3898 -49.6629 -174.722 -53.0796 67.6473 176.9443 -3.83 -1.7133 177.5124 0.6443 179.986 -178.6034 0.7383 -179.927 0.6039 0.735 -178.7341 179.623 -0.6369 -0.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11579999999998 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810557 0.000000 4.976034 2.396938 0.000000 8.368651 5.566400 3.690119 0.000000 2.425522 1.469442 2.851769 6.398110 0.000000 2.426088 1.466990 3.528495 6.422279 2.479173 0.000000 1.427550 2.448652 4.345310 7.786320 1.524354 2.853918 0.000000 1.427079 2.447081 4.792631 7.805436 2.853063 1.524698 2.346843 0.000000 4.204548 1.398593 1.369100 4.167839 2.460770 2.480858 3.725955 3.738614 0.000000 5.081204 2.407163 2.417369 3.697840 3.685955 3.067876 4.724149 4.285800 1.401906 0.000000 6.428708 3.676832 2.795213 2.432713 4.824374 4.376378 5.996647 5.662276 2.408444 1.390561 0.000000 6.966163 4.162383 2.417588 1.404286 5.036313 5.050758 6.405978 6.416994 2.763932 2.405151 1.390437 0.000000 6.298008 3.615126 1.351807 2.429115 4.177638 4.656460 5.657741 6.001331 2.328123 2.728475 2.378276 1.385600 0.000000 3.360077 2.126242 2.760334 6.129657 1.096334 3.416678 2.146540 3.810439 2.640965 3.816804 4.778142 4.843593 3.946977 0.000000 2.727087 2.098880 2.901217 6.588171 1.096933 2.816650 2.159264 3.321206 2.888315 4.242061 5.268072 5.274178 4.227546 1.778618 0.000000 2.723311 2.091958 3.620500 6.612480 2.808733 1.096941 3.315622 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3.936911 2.175212 1.086098 2.143881 3.386347 3.814515 4.273537 4.709884 3.743080 2.372276 5.792074 4.581247 3.725109 4.608785 0.000000 7.202223 4.549778 3.881856 2.683875 5.771934 5.089283 6.834876 6.300918 3.393546 2.145316 1.086695 2.158832 3.375067 5.736502 6.279928 5.597323 4.518219 7.776868 6.721764 6.174868 6.947753 2.458773 0.000000 6.980163 4.451297 2.056179 2.689843 4.765099 5.511414 6.281509 6.835133 3.284774 3.813220 3.378749 2.159964 1.085890 4.442054 4.635567 5.462382 5.736225 6.761635 6.673698 7.200545 7.638888 4.899147 4.298713 0.000000 8.883964 6.122881 3.995129 1.011223 6.793806 7.042319 8.245379 8.440722 4.741706 4.504321 3.343245 2.102257 2.645290 6.460762 6.865560 7.132355 6.910340 8.876362 8.438652 8.631015 9.190089 5.452065 3.690107 2.477548 0.000000 8.952690 6.149621 4.512012 1.011308 7.101917 6.908804 8.419787 8.266647 4.770569 4.028404 2.647089 2.102177 3.339140 6.861045 7.375858 7.171791 6.529230 9.205767 8.451437 8.298193 8.960776 4.732455 2.468891 3.695889 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75170 -14.00305 -13.99179 -13.98098 -9.94612 -9.94171 -9.93365 -9.92944 -9.92045 -9.91513 -9.90898 -9.90410 -9.89918 -0.95239 -0.87874 -0.84150 -0.81558 -0.71974 -0.70350 -0.68228 -0.62180 -0.59708 -0.57226 -0.55431 -0.50995 -0.48235 -0.47909 -0.46424 -0.43019 -0.42124 -0.41502 -0.40454 -0.40288 -0.38521 -0.37043 -0.35756 -0.35371 -0.34399 -0.33761 -0.32064 -0.31079 -0.28547 -0.24999 -0.24336 -0.20597 -0.19666 -0.19094 -0.14707 -0.04474 -0.01152 0.05831 0.07433 0.09583 0.10054 0.10524 0.11234 0.11583 0.12382 0.14036 0.14235 0.15199 0.15904 0.16193 0.17441 0.17923 0.19101 0.19254 0.19939 0.21126 0.21526 0.22087 0.22989 0.24064 0.25674 0.26653 0.28381 0.29003 0.30057 0.30879 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13229 0.85947 0.94229 0.88129 1.21435 1.00134 1.23386 0.41012 0.16472 0.38679 1.15908 0.83115 0.80655 0.72446 0.93657 0.98063 1.18778 0.07583 0.10536 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0.29025 0.51991 0.26333 0.51877 0.24087 0.51984 0.25132 0.52200 0.24095 0.49727 0.19995 0.49774 0.20216 -3.6041 -1.9997 1.0462 4.2524 -66.1690 -70.6913 -79.0882 -0.5884 2.3224 0.2742 5.8138 1.2915 -7.1053 -0.5884 2.3224 0.2742 -178.6462 -4.9578 -1.9269 -1.2944 -2.3784 10.1235 7.9192 0.4302 3.7676 15.8472 -2962.5065 -506.6520 -195.7283 -20.3391 40.6569 6.7938 -3.8680 -3.7438 2.5477 -524.2917 -596.7598 -116.7990 -22.8178 -4.0361 -1.4270 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 0 166.11579999999998 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.886725 0.000000 5.040448 2.365462 0.000000 8.517888 5.637753 3.724378 0.000000 2.482608 1.480735 2.772037 6.437418 0.000000 2.497201 1.472314 3.732071 6.591016 2.479372 0.000000 1.477080 2.473038 4.124091 7.784054 1.533670 2.890474 0.000000 1.468158 2.471670 4.811591 7.922925 2.877167 1.543335 2.399739 0.000000 4.297333 1.411079 1.370325 4.230336 2.490661 2.516752 3.743787 3.770235 0.000000 5.237867 2.499059 2.427600 3.748207 3.811223 2.972430 4.963015 4.384587 1.429346 0.000000 6.589770 3.762538 2.812242 2.471863 4.926647 4.376973 6.176012 5.775049 2.449313 1.405957 0.000000 7.122533 4.239842 2.454191 1.399759 5.090523 5.208867 6.429093 6.534540 2.831206 2.456144 1.424031 0.000000 6.380175 3.618696 1.356355 2.465296 4.121057 4.870430 5.472764 6.052066 2.357687 2.762578 2.415275 1.422595 0.000000 3.443502 2.098593 2.290472 6.001175 1.101584 3.401238 2.190927 3.851748 2.579834 4.007453 4.885171 4.742347 3.563260 0.000000 2.773198 2.137302 3.254023 6.758221 1.113735 2.817285 2.171290 3.335230 2.991021 4.186845 5.270753 5.444482 4.512551 1.792489 0.000000 2.822288 2.143247 4.175502 6.903563 2.848578 1.114645 3.390543 2.184957 3.012325 3.345747 4.691730 5.552734 5.261931 3.834144 2.736418 0.000000 3.422401 2.123811 4.032183 6.352316 3.421740 1.103939 3.844089 2.153687 2.689093 2.625851 3.984120 5.030645 4.973567 4.204567 3.838984 1.795633 0.000000 2.064377 3.433668 4.799110 8.519425 2.187068 3.879974 1.102320 3.326935 4.622267 5.910444 7.071463 7.200207 6.123645 2.595435 2.470095 4.198045 4.888144 0.000000 2.123467 2.773542 4.222073 7.771430 2.180472 3.283655 1.111574 2.658337 3.906859 5.090868 6.240300 6.452411 5.505753 2.502502 3.095012 4.047390 4.022531 1.810780 0.000000 2.118995 2.778076 4.909903 7.917526 3.285273 2.179225 2.662950 1.112368 3.938166 4.525754 5.843154 6.564145 6.094808 4.058939 4.013656 3.096766 2.434062 3.644771 2.434664 0.000000 2.060910 3.427071 5.786481 8.727050 3.862633 2.190233 3.332068 1.102847 4.651953 5.057858 6.455812 7.352453 6.988197 4.889461 4.130211 2.464722 2.547408 4.112923 3.646747 1.810317 0.000000 5.143519 2.788634 3.423442 4.625179 4.216894 2.679822 5.177811 4.077677 2.208506 1.092898 2.157065 3.437963 3.855200 4.650885 4.536114 2.973694 2.022774 6.179632 5.340602 4.270756 4.545365 0.000000 7.389032 4.659593 3.909076 2.729221 5.911747 5.036618 7.111995 6.440986 3.443457 2.167729 1.096981 2.190094 3.422750 5.947480 6.217544 5.284763 4.461549 8.044169 7.169953 6.499999 6.999445 2.473147 0.000000 7.048912 4.449415 2.084288 2.721628 4.669645 5.795972 5.983495 6.883699 3.326795 3.860361 3.425296 2.191352 1.098738 3.903297 5.028437 6.177644 5.990359 6.492323 5.986708 6.903281 7.866884 4.952838 4.355048 0.000000 9.019343 6.183295 4.039832 1.015152 6.801905 7.269203 8.152705 8.549558 4.808986 4.560595 3.388205 2.106904 2.686788 6.221231 7.115387 7.592256 7.130625 8.799773 8.120287 8.529135 9.414379 5.510009 3.739605 2.513955 0.000000 9.137611 6.254146 4.556663 1.014944 7.187301 7.048751 8.517137 8.420177 4.850221 4.096507 2.701639 2.110136 3.385030 6.846681 7.491285 7.327296 6.676374 9.307994 8.504277 8.410773 9.146146 4.803019 2.532661 3.732728 1.743255 0.000000 2.5353537 0.3843949 0.3403015 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5068 LenP2D= 17430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.16D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -589.251595668009 -589.310297839178 -0.058702171169 -589.418028002254 -0.107730163075 -589.423042086049 -0.005014083795 -589.429575335135 -0.006533249087 -589.430251677927 -0.000676342792 -589.430284058466 -0.000032380539 -589.430288138690 -0.000004080224 -589.430258132325 0.000030006365 -589.430257766578 0.000000365748 -589.430258324758 -0.000000558180 -589.430258353722 -0.000000028964 -589.430258360067 -0.000000006345 -589.430258360201 -0.000000000134 -589.430258360234 -0.000000000033 -589.430258360242 -0.000000000008 -589.430258360 16 5.873163995117e+02 -2.956969893393e+03 9.891154875310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41796647e+00 -7.86743232e-01 4.11587139e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029645857 0.005039911 -0.014628732 0.003188140 0.002787159 0.017256149 0.011260117 -0.000740110 0.002026764 0.007043724 -0.000082823 0.000068467 -0.000723717 -0.001605699 -0.004325103 -0.000740147 0.000719333 0.004610270 -0.006059735 0.012848388 0.005732035 -0.004301132 -0.013598640 -0.006516440 0.002937740 0.004019079 -0.005579234 -0.006991182 -0.010939294 0.001501008 0.006513152 -0.020910942 0.006506757 -0.039082660 -0.000329210 -0.000997025 0.014148480 0.021788867 -0.005812929 -0.006697557 0.000900344 0.001093106 0.002716374 0.009310514 -0.006174520 0.003749375 0.000403444 -0.012117996 -0.006058929 -0.003402220 0.001572959 0.004629431 0.004209028 -0.002438348 -0.003727794 -0.004166235 0.010249592 -0.004159510 -0.004682637 0.010026718 0.005071388 -0.001097157 -0.004798162 0.004811865 -0.002616124 0.002573902 -0.004311826 -0.004903326 0.002515395 -0.006064235 0.006541653 -0.002068019 -0.003314320 0.001810963 -0.000616831 -0.003482898 -0.001304263 0.000340216 0.039082660 0.008833035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.444885851774 -589.444904429080 -0.000018577306 -589.444904196807 0.000000232273 -589.444904536713 -0.000000339906 -589.444904574268 -0.000000037556 -589.444904577250 -0.000000002982 -589.444904577352 -0.000000000102 -589.444904577366 -0.000000000015 -589.444904577358 0.000000000008 -589.444904577 9 5.865992995903e+02 -2.937462656985e+03 9.797989713494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755529 -14.007834 -14.003531 -13.979911 -9.955825 -9.942812 -9.940015 -9.933975 -9.930171 -9.919851 -9.913738 -9.907959 -9.902234 -0.929936 -0.875667 -0.838123 -0.814077 -0.711930 -0.697824 -0.678534 -0.621117 -0.595750 -0.561239 -0.554640 -0.507894 -0.481079 -0.476686 -0.462719 -0.424567 -0.419771 -0.414365 -0.403227 -0.389243 -0.382831 -0.375057 -0.354593 -0.349185 -0.342761 -0.333796 -0.316510 -0.310526 -0.292740 -0.255715 -0.240529 -0.215304 -0.196493 -0.193614 -0.144027 -0.045229 -0.004741 0.053997 0.060451 0.091328 0.094574 0.104406 0.106575 0.113876 0.118230 0.128067 0.137508 0.140867 0.154774 0.155629 0.169402 0.172600 0.187864 0.190356 0.198137 0.202915 0.216688 0.220519 0.222683 0.233115 0.252563 0.265968 0.279554 0.287416 0.292662 0.303195 0.307146 0.310660 0.327224 0.334958 0.342358 0.357952 0.359225 0.369410 0.376637 0.386157 0.388326 0.402375 0.411501 0.413935 0.428790 0.442842 0.446704 0.454822 0.472436 0.478550 0.506420 0.521555 0.555608 0.565096 0.595901 0.601657 0.629731 0.655940 0.674310 0.691691 0.720604 0.734649 0.767537 0.805899 0.825754 0.853206 0.896295 0.898315 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1.419108 1.426493 1.325741 1.305784 1.680271 1.260562 1.910048 1.390798 1.418090 1.742177 1.560570 1.603534 1.519277 1.421211 1.394181 1.565493 1.728159 2.173463 2.034615 2.222016 1.940917 1.841768 2.324190 2.323757 2.204599 2.234167 1.594567 2.175761 2.360738 1.833594 2.374880 2.015951 2.058591 2.232593 2.305033 3.191776 2.564871 2.316122 1.944600 2.154714 2.473773 2.437063 2.450748 2.772676 2.592795 2.797975 3.040874 2.862959 3.011545 2.833081 2.851715 2.932202 2.753420 2.878974 2.837888 3.036501 2.788473 2.678720 2.758807 2.712711 2.646363 2.758907 2.697832 2.759414 2.653286 2.664750 2.639871 2.772228 3.082380 3.509499 3.679231 2.840550 4.328130 5.174234 57.408782 57.406217 57.409951 57.411969 57.398574 57.377561 57.391330 57.389985 57.386118 80.070961 80.069903 80.070591 105.847506 5.865992995903D+02 PT1572.900S 2017-07-29T02:05:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C H H H H H H H H H H H H H 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13243 0.85934 0.95025 0.90214 1.16261 0.93835 1.29892 0.40101 0.14706 0.45670 1.15915 0.83111 0.81223 0.72539 0.93534 0.93276 1.21279 0.08792 0.05627 0.41117 1.15965 0.83044 0.87715 0.73439 0.99363 1.08311 0.87515 0.03979 0.19771 0.29939 1.15900 0.83146 0.80676 0.75776 0.94229 0.98520 1.23267 0.19448 0.21629 0.56980 1.17428 0.81423 0.73339 0.61457 0.88708 0.82825 0.93465 0.06485 0.12143 0.18540 1.17429 0.81424 0.73303 0.61514 0.87227 0.84661 0.92706 0.06163 0.11420 0.19203 1.17441 0.81415 0.74522 0.61029 0.85621 0.81269 0.91699 0.09978 0.11548 0.16971 1.17441 0.81416 0.74403 0.61179 0.86689 0.78161 0.93792 0.10572 0.09404 0.17662 1.17435 0.81426 0.76852 0.26001 0.84473 0.89680 0.82401 -0.06748 0.04917 0.20178 1.17431 0.81417 0.74831 0.49842 0.91426 0.91455 0.80733 0.01203 0.14763 0.26023 1.17435 0.81415 0.74826 0.52762 0.92279 0.90786 0.79184 0.09344 0.08599 0.25490 1.17437 0.81418 0.76255 0.31005 0.82716 0.93886 0.81083 -0.07751 -0.18328 0.18534 1.17432 0.81420 0.75414 0.51232 0.86630 0.93308 0.81084 0.22552 0.16438 0.24610 0.50415 0.22714 0.51113 0.28108 0.51045 0.27402 0.51520 0.28238 0.51572 0.26910 0.51221 0.29398 0.51203 0.29841 0.51577 0.26877 0.51688 0.26756 0.51541 0.26443 0.51691 0.25819 0.49552 0.20197 0.49594 0.20349 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 O N N N C C C C C C C C C H H H H H H H H H H H H H -0.248815 -0.164106 -0.090417 -0.695709 -0.358125 -0.350516 -0.314938 -0.307187 0.233849 -0.291238 -0.321202 0.437447 -0.501201 0.268708 0.207795 0.215530 0.202413 0.215179 0.193808 0.189559 0.215464 0.215558 0.220164 0.224897 0.302508 0.300577 0.00000 -1.38155787e+00 -6.70096363e-01 2.38748257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5116 -1.7032 0.0607 3.9033 -67.0654 -68.9199 -80.7723 -0.7246 0.8216 1.7677 5.1871 3.3326 -8.5198 -0.7246 0.8216 1.7677 -193.5975 -2.0177 -9.3668 -2.2261 0.8459 11.4225 9.8167 2.6119 -3.7293 -3.7227 -3056.1739 -564.6676 -141.7170 -22.6476 1.9504 3.2322 -24.0143 15.5935 -34.7470 -524.9625 -623.3149 -128.1750 16.9636 -1.1680 -2.5208 0 -589.4449046 5.523E-9 3.094E-5 3.856515,2.4777349,-6.3342499,-0.5387494,0.6108739,1.3142266 C01 [X(C9H13N3O1)] -1.3815579 -0.6700964 0.0238748 @ -0.000014852 -0.000024526 -0.000003065 -0.000111712 -0.000036761 -0.000097369 -0.000009757 -0.000000338 0.000008790 -0.000014839 -0.000011822 0.000026572 0.000037833 -0.000064851 0.000033588 -0.000024985 0.000064995 0.000025314 -0.000026316 -0.000018320 -0.000021298 0.000016828 0.000035543 -0.000027295 0.000147656 0.000023936 0.000013027 0.000053345 -0.000008033 0.000013039 -0.000049591 0.000022293 -0.000003364 0.000019877 0.000010026 -0.000002308 -0.000041465 0.000000695 0.000009307 -0.000015947 0.000017464 0.000012856 0.000006479 0.000003527 -0.000009742 0.000005898 0.000002002 -0.000009321 -0.000011496 0.000000155 0.000001701 0.000003747 0.000006617 0.000002570 0.000010742 0.000000825 0.000007312 0.000001843 -0.000012239 0.000008018 0.000007357 -0.000010861 -0.000003461 -0.000009018 -0.000011674 -0.000000362 -0.000000959 -0.000003632 0.000003284 0.000008507 0.000008001 0.000008513 0.000005615 0.000006455 0.000005839 0.000005212 0.000000527 -0.000002143 166.11579999999998 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000104059 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-888.inp" -scrdir="/scratch/" chk=000104059-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 000104059 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000083 0.097464 0.033963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.873126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.6195202387 156 364 156 48 48 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 26 26 26 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 0 166.11579999999998 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.886725 0.000000 5.040448 2.365462 0.000000 8.517888 5.637753 3.724378 0.000000 2.482607 1.480734 2.772037 6.437418 0.000000 2.497201 1.472315 3.732070 6.591015 2.479372 0.000000 1.477080 2.473038 4.124091 7.784054 1.533670 2.890474 0.000000 1.468157 2.471670 4.811591 7.922925 2.877166 1.543335 2.399739 0.000000 4.297333 1.411079 1.370325 4.230337 2.490661 2.516751 3.743787 3.770235 0.000000 5.237866 2.499058 2.427601 3.748208 3.811223 2.972429 4.963016 4.384587 1.429346 0.000000 6.589770 3.762538 2.812241 2.471863 4.926646 4.376973 6.176012 5.775049 2.449312 1.405957 0.000000 7.122533 4.239842 2.454192 1.399759 5.090523 5.208867 6.429094 6.534540 2.831207 2.456145 1.424031 0.000000 6.380175 3.618695 1.356355 2.465296 4.121058 4.870429 5.472764 6.052066 2.357687 2.762578 2.415274 1.422595 0.000000 3.443502 2.098593 2.290473 6.001176 1.101584 3.401238 2.190928 3.851748 2.579835 4.007453 4.885170 4.742348 3.563261 0.000000 2.773198 2.137302 3.254022 6.758221 1.113735 2.817285 2.171290 3.335230 2.991021 4.186844 5.270752 5.444482 4.512551 1.792488 0.000000 2.822287 2.143247 4.175501 6.903563 2.848577 1.114644 3.390542 2.184957 3.012324 3.345746 4.691729 5.552734 5.261931 3.834144 2.736418 0.000000 3.422400 2.123812 4.032183 6.352316 3.421739 1.103939 3.844090 2.153687 2.689092 2.625851 3.984120 5.030645 4.973567 4.204567 3.838984 1.795633 0.000000 2.064377 3.433668 4.799109 8.519424 2.187068 3.879974 1.102320 3.326935 4.622267 5.910444 7.071463 7.200207 6.123645 2.595434 2.470095 4.198045 4.888145 0.000000 2.123466 2.773542 4.222073 7.771431 2.180472 3.283656 1.111574 2.658336 3.906860 5.090868 6.240300 6.452412 5.505754 2.502502 3.095012 4.047390 4.022532 1.810779 0.000000 2.118994 2.778076 4.909903 7.917525 3.285272 2.179225 2.662950 1.112368 3.938166 4.525754 5.843154 6.564145 6.094807 4.058939 4.013655 3.096765 2.434062 3.644771 2.434664 0.000000 2.060910 3.427071 5.786481 8.727050 3.862632 2.190233 3.332068 1.102847 4.651952 5.057857 6.455812 7.352453 6.988196 4.889460 4.130211 2.464721 2.547408 4.112924 3.646746 1.810317 0.000000 5.143518 2.788633 3.423442 4.625180 4.216893 2.679822 5.177810 4.077677 2.208505 1.092898 2.157066 3.437963 3.855200 4.650884 4.536113 2.973693 2.022774 6.179632 5.340602 4.270755 4.545364 0.000000 7.389031 4.659592 3.909076 2.729221 5.911747 5.036617 7.111995 6.440986 3.443457 2.167729 1.096981 2.190093 3.422749 5.947480 6.217544 5.284762 4.461549 8.044168 7.169953 6.499998 6.999444 2.473147 0.000000 7.048912 4.449414 2.084288 2.721628 4.669645 5.795971 5.983495 6.883698 3.326796 3.860361 3.425295 2.191352 1.098738 3.903297 5.028437 6.177643 5.990359 6.492323 5.986709 6.903280 7.866883 4.952837 4.355047 0.000000 9.019342 6.183294 4.039832 1.015152 6.801905 7.269202 8.152705 8.549557 4.808986 4.560595 3.388205 2.106903 2.686788 6.221231 7.115386 7.592256 7.130625 8.799773 8.120287 8.529134 9.414378 5.510009 3.739605 2.513954 0.000000 9.137611 6.254146 4.556663 1.014944 7.187301 7.048751 8.517138 8.420177 4.850221 4.096508 2.701640 2.110136 3.385029 6.846681 7.491284 7.327296 6.676374 9.307994 8.504278 8.410772 9.146145 4.803020 2.532661 3.732728 1.743255 0.000000 C9H13N3O 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 0 166.11579999999998 AuxInfo=1/0/N:11,10,5,6,7,8,13,12,9,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,11.2/rA:26ONN2NCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s2;s1s5;s1s6;s2s3;s9;s10;s4s11;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5353541 0.3843949 0.3403015 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= 5460 NPrTT= 27807 LenC2= 5068 LenP2D= 17430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.16D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -589.276862596093 -589.327570172253 -0.050707576160 -589.427252042452 -0.099681870199 -589.431107670014 -0.003855627562 -589.443909295102 -0.012801625088 -589.444901143430 -0.000991848328 -589.444954246966 -0.000053103536 -589.444964068490 -0.000009821524 -589.444965485692 -0.000001417203 -589.444919867764 0.000045617929 -589.444920038193 -0.000000170430 -589.444920057700 -0.000000019506 -589.444920161888 -0.000000104189 -589.444920170977 -0.000000009088 -589.444920171171 -0.000000000195 -589.444920171275 -0.000000000103 -589.444920171290 -0.000000000015 -589.444920171 17 5.865991630141e+02 -2.937462612425e+03 9.797990090013e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.95D+02 1.60D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.19D+02 2.79D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 4.91D-01 9.24D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 2.61D-04 1.62D-03. 47 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.24D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 2.01D-12 1.64D-07. 1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 5.07D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.824 2.822 119.569 3.920 0.922 68.472 329.861 9.470 243.318 12.369 3.706 109.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1053.700S 2017-07-29T02:10:23.000+02:00 -18.75555 -14.00784 -14.00353 -13.97991 -9.95583 -9.94281 -9.94001 -9.93399 -9.93017 -9.91985 -9.91374 -9.90795 -9.90223 -0.92995 -0.87567 -0.83812 -0.81408 -0.71193 -0.69782 -0.67853 -0.62112 -0.59575 -0.56124 -0.55464 -0.50789 -0.48108 -0.47669 -0.46272 -0.42457 -0.41977 -0.41436 -0.40323 -0.38924 -0.38283 -0.37506 -0.35459 -0.34918 -0.34275 -0.33379 -0.31651 -0.31053 -0.29274 -0.25572 -0.24052 -0.21530 -0.19650 -0.19362 -0.14403 -0.04522 -0.00474 0.05400 0.06045 0.09133 0.09458 0.10440 0.10658 0.11388 0.11823 0.12807 0.13751 0.14087 0.15478 0.15564 0.16941 0.17261 0.18787 0.19035 0.19813 0.20293 0.21668 0.22052 0.22270 0.23312 0.25258 0.26597 0.27957 0.28745 0.29266 0.30319 0.30715 0.31067 0.32723 0.33494 0.34237 0.35798 0.35922 0.36940 0.37664 0.38616 0.38832 0.40240 0.41150 0.41395 0.42880 0.44285 0.44670 0.45482 0.47242 0.47856 0.50642 0.52156 0.55560 0.56508 0.59590 0.60167 0.62968 0.65595 0.67428 0.69170 0.72059 0.73463 0.76755 0.80591 0.82576 0.85317 0.89630 0.89826 0.91749 0.92601 0.94126 0.94682 0.96740 0.98619 0.99346 1.01668 1.02882 1.05443 1.08483 1.11186 1.11997 1.13595 1.15151 1.17500 1.20051 1.23337 1.26819 1.28655 1.38398 1.43184 1.44952 1.49485 1.57603 1.70198 22.31831 22.48319 22.52700 22.54721 22.58827 22.60732 22.64228 22.65886 22.74857 31.49567 31.53211 31.59778 41.52536 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 O N N N C C C C C C C C C H H H H H H H H H H H H H -0.248862 -0.164304 -0.090386 -0.695715 -0.357724 -0.350412 -0.315228 -0.306914 0.233748 -0.291169 -0.321284 0.437467 -0.501126 0.268664 0.207732 0.215495 0.202394 0.215198 0.193876 0.189500 0.215413 0.215489 0.220180 0.224894 0.302502 0.300572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.248862 -0.164304 -0.090386 -0.092641 0.118672 0.067478 0.093846 0.097999 0.233748 -0.075679 -0.101104 0.437467 -0.276232 0.00000 -1.37961836e+00 6.66068754e-01 -1.06070520e-01 1.90823954e+02 2.82177000e+00 1.19569080e+02 3.92036038e+00 9.21988481e-01 6.84721954e+01 -10.9211 -0.0004 -0.0003 0.0006 8.5636 9.4935 41.1922 51.0900 111.8185 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 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 40.5843 50.9264 111.8040 154.1475 223.4523 237.9104 260.9875 283.3260 314.7266 335.4712 356.4184 381.2988 414.9499 456.7088 467.6567 490.6938 511.5035 589.2460 639.4489 692.0523 741.1169 796.5245 801.2276 813.7674 838.1260 880.3047 910.2844 925.0413 928.2602 983.1353 1020.3389 1021.6276 1045.8254 1052.9897 1079.4107 1104.7266 1151.4359 1181.5478 1194.2565 1233.4268 1250.9295 1281.0381 1297.2958 1310.2840 1324.7392 1338.5160 1350.4901 1360.3138 1370.9600 1384.0429 1410.5285 1444.2686 1450.5977 1454.4801 1465.2589 1491.2219 1552.1750 1624.4696 1640.7264 2911.3047 2924.9246 2946.9578 2957.8715 3053.3029 3077.8531 3083.5571 3085.3070 3096.4178 3123.6304 3166.3138 3572.4470 3711.6090 4.1265 3.7086 4.3750 4.4100 1.8622 2.8535 1.1902 6.1676 1.0668 3.0200 4.0072 2.1254 3.5506 2.7712 3.9569 5.0620 2.4652 2.4707 6.3332 3.3742 4.7753 1.6079 4.1517 6.5398 1.6592 1.4716 2.3787 1.3784 3.6585 2.8555 2.0151 1.6719 2.1243 2.0331 3.9745 2.1757 1.3549 2.5864 1.0784 1.5082 1.3608 1.1983 2.1569 1.8891 1.4176 1.6324 1.6753 1.3934 1.3866 3.1069 2.9730 1.0853 1.1086 1.0927 1.1096 3.4858 5.3367 2.2744 1.7208 1.0698 1.0707 1.0669 1.0667 1.0907 1.0960 1.0907 1.0973 1.0907 1.0897 1.0939 1.0446 1.1042 0.0040 0.0057 0.0322 0.0617 0.0548 0.0952 0.0478 0.2917 0.0623 0.2002 0.2999 0.1821 0.3602 0.3406 0.5099 0.7181 0.3800 0.5054 1.5258 0.9521 1.5453 0.6010 1.5703 2.5516 0.6867 0.6719 1.1613 0.6949 1.8574 1.6261 1.2361 1.0281 1.3689 1.3282 2.7284 1.5645 1.0583 2.1274 0.9062 1.3519 1.2546 1.1586 2.1387 1.9109 1.4657 1.7232 1.8002 1.5192 1.5356 3.5065 3.4850 1.3338 1.3744 1.3620 1.4036 4.5671 7.5754 3.5363 2.7293 5.3422 5.3967 5.4590 5.4983 5.9910 6.1171 6.1101 6.1540 6.1614 6.2644 6.4616 7.8546 8.9623 0.0119 0.8692 6.2621 1.7957 3.0038 12.9771 289.1400 1.5108 56.8360 3.9972 3.7900 0.3968 4.6242 1.8130 4.3045 8.1102 8.5221 7.8186 2.7795 11.2914 3.3791 52.3771 18.2966 11.8566 0.8899 14.7752 8.0759 1.8487 89.7935 2.7889 8.1880 11.7101 12.1333 17.3133 43.7305 6.8368 1.8246 4.7210 7.7904 170.1627 53.2532 8.7203 26.8674 62.8353 11.5869 11.9140 22.4126 17.9171 1.2333 5.8440 53.5749 2.7341 54.8185 10.8495 56.7124 425.6258 131.3257 58.0186 94.7231 71.5374 79.8959 54.1840 100.7455 30.9268 46.3379 11.9102 46.7288 48.6029 28.3887 17.3000 69.4926 19.5735 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.19 0.00 -0.01 -0.18 -0.02 0.00 -0.01 -0.02 0.01 0.20 -0.03 -0.04 -0.19 -0.03 -0.02 -0.01 0.06 0.03 -0.01 0.06 0.03 0.17 -0.01 -0.01 -0.13 0.00 0.00 -0.19 0.00 0.01 -0.09 -0.01 0.00 0.07 -0.02 0.00 0.08 0.02 -0.02 -0.33 -0.18 -0.13 -0.17 -0.17 -0.09 0.02 0.03 0.00 -0.02 0.01 0.00 0.00 0.21 0.11 -0.03 0.21 0.09 0.15 0.01 0.02 0.31 0.01 0.01 -0.33 0.01 0.01 -0.13 -0.03 0.00 0.17 -0.03 0.01 0.31 -0.01 0.01 0.19 0.00 -0.03 -0.12 0.00 0.01 0.11 0.00 0.01 0.20 0.01 -0.02 -0.08 0.01 -0.03 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