Gaussian 09 GINC-KIMIK2076 CBGUSER 000078630 EM64L-G09RevD.01 13-Jun-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 172.1418 0 1 AuxInfo=1/0/N:3,4,7,9,8,10,11,13,12,14,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26N2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s1s9;s2s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26339.inp" -scrdir="/scratch/" chk=000078630.chk nprocshared=4 mem=3GB #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 000078630 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 11 13 12 14 4 5 15 16 6 17 18 7 9 8 10 11 19 12 20 13 21 14 22 23 24 25 26 1.3519 1.3519 1.352 1.3518 1.5416 1.491 1.0988 1.0987 1.5093 1.0984 1.0986 1.3906 1.3904 1.3814 1.3814 1.3855 1.0847 1.3855 1.084 1.3856 1.0847 1.3856 1.084 1.085 1.0851 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 1 1 7 2 2 8 1 1 9 2 2 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 5 15 16 15 16 16 6 17 18 17 18 18 7 9 9 8 10 10 11 19 19 12 20 20 13 21 21 14 22 22 7 23 23 8 24 24 9 25 25 10 26 26 116.3707 116.3673 114.0624 109.5083 109.5259 109.3536 109.2522 104.721 113.1925 109.8261 109.832 109.3357 109.2462 105.0897 120.1225 120.1436 119.7339 119.4699 119.4881 121.042 117.9107 121.6673 120.4218 117.2609 122.1432 120.5958 117.9046 121.6819 120.4134 117.2465 122.1509 120.6025 124.0379 115.1758 120.7863 124.0344 115.1771 120.7885 124.0422 115.1774 120.7804 124.0489 115.1778 120.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 14 14 12 12 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 17 17 18 18 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 13 13 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 23 9 25 8 24 10 26 6 17 18 6 17 18 6 17 18 7 9 7 9 7 9 8 10 8 10 8 10 11 19 11 19 13 21 13 21 12 20 12 20 14 22 14 22 1 23 1 23 2 24 2 24 1 25 1 25 2 26 2 26 -0.0038 179.9665 -0.0148 -179.9459 -0.0052 179.9616 -0.0091 -179.954 -179.0913 58.4033 -56.6974 58.0043 -64.5011 -179.6018 -56.3059 -178.8113 66.088 -89.9521 89.9996 33.0365 -147.0118 147.1133 -32.9349 -89.946 89.9961 32.8317 -147.2261 147.3344 -32.7234 179.9453 0.0864 -0.0067 -179.8656 -179.962 -0.0901 -0.01 179.8619 179.9443 0.0762 0.0031 -179.865 -179.957 -0.0842 -0.0157 179.8571 0.0143 -179.9545 179.875 -0.0937 0.008 -179.9569 179.8783 -0.0867 0.0217 179.9492 -179.8518 0.0756 0.0193 179.9613 -179.8555 0.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 5886 NPrTT= 30220 LenC2= 5350 LenP2D= 18297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.57D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00643 0.00885 0.01618 0.01654 0.02114 0.02244 0.02247 0.02273 0.02283 0.02292 0.02293 0.02296 0.02299 0.02303 0.02311 0.02313 0.02316 0.02348 0.04142 0.04212 0.05173 0.05463 0.08857 0.09236 0.12730 0.12763 0.15936 0.15999 0.15999 0.16000 0.16000 0.16000 0.16006 0.16084 0.20013 0.21943 0.22000 0.22000 0.22788 0.22902 0.23332 0.23882 0.24983 0.24985 0.27039 0.31628 0.33618 0.33820 0.33836 0.33851 0.34258 0.35390 0.35393 0.35398 0.35437 0.35470 0.35514 0.35533 0.36003 0.43458 0.43738 0.45272 0.46410 0.47444 0.48088 0.48695 0.49204 0.52953 0.53889 0.53962 0.53976 RFO step: Lambda=-1.17055052D-06. 1 2 0.00068263 0.00000028 0.00000037 0.00000032 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 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 2.58344 2.58341 2.58332 2.58331 2.95604 2.86965 2.09055 2.09053 2.86933 2.09052 2.09049 2.68021 2.68024 2.68036 2.68039 2.67033 2.07202 2.67029 2.07206 2.67035 2.07202 2.67030 2.07206 2.07143 2.07143 2.07144 2.07143 2.03419 2.03428 1.95062 1.89554 1.89554 1.92551 1.92545 1.86894 1.95053 1.89552 1.89552 1.92563 1.92555 1.86886 2.12051 2.12052 2.04164 2.12067 2.12068 2.04132 2.08797 2.10414 2.09104 2.08815 2.10400 2.09100 2.08798 2.10413 2.09104 2.08817 2.10399 2.09099 2.15731 2.01900 2.10688 2.15724 2.01912 2.10682 2.15728 2.01901 2.10689 2.15721 2.01913 2.10685 0.00230 -3.13647 -0.00223 3.13647 0.00225 -3.13645 -0.00218 3.13643 -3.14122 1.01368 -1.01303 1.01374 -1.11455 -3.14125 -1.01308 -3.14137 1.11512 -1.55236 1.55348 0.55854 -2.61881 2.61997 -0.55738 -1.55256 1.55342 0.55832 -2.61889 2.61980 -0.55741 3.10795 -0.04283 0.00057 3.13298 -3.10789 0.04268 -0.00051 -3.13313 3.10807 -0.04271 0.00054 3.13295 -3.10801 0.04258 -0.00048 -3.13308 -0.00155 3.13709 -3.13402 0.00461 -0.00150 3.13706 -3.13397 0.00459 0.00140 -3.13716 3.13409 -0.00447 0.00136 -3.13710 3.13403 -0.00443 -0.00001 0.00000 0.00003 0.00004 0.00060 -0.00014 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00001 -0.00003 -0.00006 -0.00008 -0.00001 -0.00010 0.00001 -0.00011 -0.00001 -0.00010 0.00000 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00005 0.00005 -0.00003 0.00000 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00003 -0.00003 0.00006 -0.00006 -0.00007 0.00013 -0.00004 0.00004 0.00000 -0.00007 0.00006 0.00001 -0.00004 0.00004 0.00000 -0.00007 0.00006 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00004 -0.00007 0.00000 0.00003 0.00000 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00024 -0.00004 -0.00007 -0.00007 -0.00016 -0.00005 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00010 0.00003 -0.00006 0.00001 -0.00010 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00008 -0.00027 -0.00013 -0.00012 0.00014 0.00013 0.00028 -0.00016 -0.00019 -0.00019 0.00017 0.00017 0.00021 0.00003 0.00004 -0.00007 0.00007 0.00008 -0.00016 0.00004 0.00001 -0.00005 0.00009 -0.00004 -0.00005 0.00004 0.00000 -0.00005 0.00009 -0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00006 -0.00008 0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00008 0.00016 0.00005 -0.00015 -0.00005 0.00016 0.00006 -0.00015 -0.00005 0.00005 0.00007 0.00003 0.00014 0.00016 0.00012 -0.00005 -0.00003 -0.00007 0.00007 -0.00009 -0.00018 -0.00034 0.00032 0.00016 0.00005 -0.00008 -0.00018 -0.00031 0.00028 0.00016 -0.00025 -0.00031 -0.00010 -0.00016 0.00026 0.00030 0.00011 0.00015 -0.00024 -0.00030 -0.00012 -0.00018 0.00025 0.00030 0.00013 0.00018 -0.00003 0.00008 0.00003 0.00014 -0.00002 0.00008 0.00004 0.00014 0.00001 -0.00009 -0.00003 -0.00013 0.00000 -0.00010 -0.00004 -0.00014 -0.00001 0.00001 0.00006 0.00007 0.00224 -0.00045 -0.00018 -0.00017 -0.00028 -0.00015 -0.00013 -0.00001 -0.00005 -0.00012 -0.00016 0.00000 -0.00027 0.00004 -0.00029 -0.00001 -0.00027 0.00002 -0.00029 0.00003 0.00003 0.00002 0.00003 0.00006 -0.00003 -0.00001 -0.00032 -0.00032 0.00052 0.00059 -0.00051 0.00009 -0.00032 -0.00033 0.00044 0.00052 -0.00046 -0.00011 -0.00014 0.00024 -0.00022 -0.00025 0.00046 -0.00015 0.00021 -0.00006 -0.00028 0.00029 -0.00001 -0.00017 0.00021 -0.00004 -0.00031 0.00030 0.00000 -0.00001 -0.00026 0.00027 0.00006 -0.00035 0.00028 0.00002 -0.00027 0.00024 0.00010 -0.00036 0.00025 -0.00130 -0.00003 0.00120 0.00004 -0.00125 -0.00008 0.00114 0.00012 -0.00060 -0.00100 -0.00011 -0.00103 -0.00143 -0.00054 -0.00008 -0.00049 0.00041 -0.00003 -0.00012 -0.00008 -0.00017 -0.00002 -0.00011 0.00006 -0.00023 0.00002 -0.00027 0.00005 -0.00024 -0.00029 -0.00018 -0.00019 -0.00008 0.00019 0.00032 0.00010 0.00023 -0.00043 -0.00030 -0.00013 -0.00001 0.00033 0.00042 0.00004 0.00013 0.00084 -0.00050 0.00073 -0.00061 0.00078 -0.00045 0.00065 -0.00058 -0.00063 0.00059 -0.00076 0.00046 -0.00057 0.00051 -0.00066 0.00041 0.00000 0.00002 0.00008 0.00009 0.00249 -0.00050 -0.00025 -0.00023 -0.00043 -0.00021 -0.00018 -0.00002 -0.00005 -0.00009 -0.00013 -0.00006 -0.00026 -0.00006 -0.00027 -0.00008 -0.00025 -0.00008 -0.00026 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00011 -0.00028 -0.00045 -0.00045 0.00066 0.00072 -0.00023 -0.00006 -0.00051 -0.00052 0.00062 0.00069 -0.00025 -0.00008 -0.00010 0.00017 -0.00015 -0.00016 0.00030 -0.00011 0.00021 -0.00011 -0.00019 0.00025 -0.00007 -0.00013 0.00021 -0.00009 -0.00021 0.00026 -0.00005 0.00001 -0.00023 0.00021 0.00009 -0.00029 0.00020 0.00004 -0.00024 0.00019 0.00012 -0.00030 0.00018 -0.00115 0.00002 0.00106 -0.00001 -0.00109 -0.00002 0.00099 0.00006 -0.00055 -0.00093 -0.00008 -0.00089 -0.00128 -0.00042 -0.00013 -0.00052 0.00034 0.00004 -0.00021 -0.00026 -0.00051 0.00030 0.00005 0.00011 -0.00031 -0.00016 -0.00057 0.00034 -0.00008 -0.00054 -0.00049 -0.00030 -0.00025 0.00046 0.00063 0.00021 0.00038 -0.00067 -0.00060 -0.00026 -0.00019 0.00058 0.00072 0.00017 0.00031 0.00080 -0.00042 0.00075 -0.00047 0.00076 -0.00037 0.00069 -0.00044 -0.00062 0.00049 -0.00079 0.00033 -0.00056 0.00041 -0.00070 0.00027 2.58344 2.58343 2.58340 2.58340 2.95852 2.86916 2.09030 2.09030 2.86889 2.09031 2.09031 2.68019 2.68018 2.68027 2.68026 2.67027 2.07176 2.67022 2.07180 2.67028 2.07176 2.67023 2.07180 2.07145 2.07145 2.07145 2.07145 2.03420 2.03417 1.95034 1.89509 1.89509 1.92617 1.92617 1.86871 1.95046 1.89501 1.89500 1.92625 1.92624 1.86861 2.12042 2.12042 2.04181 2.12052 2.12051 2.04162 2.08786 2.10435 2.09093 2.08796 2.10426 2.09093 2.08786 2.10434 2.09095 2.08796 2.10425 2.09094 2.15732 2.01877 2.10709 2.15733 2.01883 2.10703 2.15732 2.01878 2.10708 2.15733 2.01883 2.10702 0.00115 -3.13645 -0.00117 3.13647 0.00116 -3.13646 -0.00119 3.13649 3.14142 1.01274 -1.01310 1.01285 -1.11582 3.14152 -1.01321 3.14130 1.11546 -1.55232 1.55327 0.55827 -2.61933 2.62028 -0.55732 -1.55245 1.55312 0.55816 -2.61946 2.62013 -0.55749 3.10741 -0.04331 0.00028 3.13273 -3.10743 0.04330 -0.00030 -3.13274 3.10741 -0.04331 0.00028 3.13276 -3.10743 0.04329 -0.00031 -3.13277 -0.00074 3.13667 -3.13327 0.00414 -0.00075 3.13669 -3.13329 0.00415 0.00078 -3.13667 3.13330 -0.00415 0.00080 -3.13669 3.13333 -0.00416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000066 0.002252 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348624e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 11 13 12 14 4 5 15 16 6 17 18 7 9 8 10 11 19 12 20 13 21 14 22 23 24 25 26 1.3671 1.3671 1.367 1.367 1.5643 1.5186 1.1063 1.1063 1.5184 1.1063 1.1062 1.4183 1.4183 1.4184 1.4184 1.4131 1.0965 1.4131 1.0965 1.4131 1.0965 1.4131 1.0965 1.0962 1.0962 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 11 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 1 1 7 2 2 8 1 1 9 2 2 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 5 15 16 15 16 16 6 17 18 17 18 18 7 9 9 8 10 10 11 19 19 12 20 20 13 21 21 14 22 22 7 23 23 8 24 24 9 25 25 10 26 26 116.5507 116.5559 111.7623 108.6065 108.6065 110.3239 110.3202 107.0823 111.7569 108.6051 108.6052 110.3304 110.3261 107.0779 121.4961 121.4969 116.9772 121.5057 121.5058 116.9588 119.6318 120.5582 119.8079 119.6422 120.5504 119.8053 119.6327 120.5578 119.8075 119.6434 120.5497 119.805 123.6045 115.6802 120.7151 123.6007 115.6871 120.712 123.603 115.681 120.7159 123.5989 115.6876 120.7133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 11 11 14 14 12 12 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 17 17 18 18 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 13 13 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 23 9 25 8 24 10 26 6 17 18 6 17 18 6 17 18 7 9 7 9 7 9 8 10 8 10 8 10 11 19 11 19 13 21 13 21 12 20 12 20 14 22 14 22 1 23 1 23 2 24 2 24 1 25 1 25 2 26 2 0.1319 -179.7065 -0.1278 179.7067 0.1289 -179.7053 -0.1249 179.7039 180.0213 58.0794 -58.0421 58.0831 -63.8588 180.0197 -58.0451 180.013 63.8915 -88.9437 89.0076 32.0017 -150.047 150.1135 -31.9353 -88.9551 89.0045 31.9893 -150.0511 150.1033 -31.9371 178.0726 -2.4537 0.0328 179.5065 -178.0688 2.4452 -0.029 -179.5149 178.0795 -2.447 0.0312 179.5046 -178.0759 2.4394 -0.0275 -179.5122 -0.0885 179.7421 -179.5662 0.2644 -0.0861 179.7401 -179.5635 0.2627 0.0804 -179.746 179.5702 -0.2562 0.0782 -179.7424 179.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:3,4,7,9,8,10,11,13,12,14,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26N2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s1s9;s2s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.297294 0.000000 4.286247 5.093931 0.000000 5.111866 4.286378 1.541620 0.000000 2.795234 6.544070 1.491013 2.544428 0.000000 6.570962 2.777079 2.547006 1.509299 3.883882 0.000000 2.417455 7.337887 2.497582 3.370963 1.390589 4.704562 0.000000 7.343829 2.417539 3.356950 2.497567 4.684495 1.381434 5.205436 0.000000 2.417595 7.318008 2.497690 3.371525 1.390405 4.693812 2.405175 5.721271 0.000000 7.324230 2.417647 3.357635 2.497798 4.674015 1.381436 5.721498 2.405178 5.177223 0.000000 1.351931 8.677137 3.753603 4.577365 2.378432 5.991461 1.385467 6.551212 2.728774 6.942968 0.000000 8.678799 1.352001 4.560634 3.753695 5.966584 2.362516 6.546765 1.385536 6.938548 2.728851 7.905986 0.000000 1.351865 8.661261 3.753742 4.577949 2.378341 5.983585 2.728630 6.950180 1.385635 6.522323 2.297572 8.219148 0.000000 8.663039 1.351847 4.561183 3.753809 5.958800 2.362414 6.946064 2.728588 6.517699 1.385627 8.219230 2.297575 7.877130 0.000000 4.764646 5.019750 1.098768 2.171453 2.125148 2.781980 2.636029 3.149290 3.336334 3.761479 3.987825 4.306302 4.460757 4.752529 0.000000 4.763219 4.999906 1.098743 2.171660 2.123841 2.769355 3.335653 3.741820 2.634080 3.140405 4.459763 4.730374 3.986088 4.292249 1.740140 0.000000 5.054435 4.764342 2.175273 1.098434 2.794305 2.140651 3.178216 2.634710 3.786756 3.336752 4.339884 3.986919 4.783875 4.460907 2.534244 3.079712 0.000000 5.034605 4.763154 2.175446 1.098565 2.781773 2.139606 3.767371 3.336193 3.169073 2.633047 4.761777 4.460197 4.325755 3.985397 3.079810 2.545247 1.744043 0.000000 3.386650 7.081616 2.732971 3.455991 2.166545 4.605233 1.084662 4.814293 3.399936 5.783502 2.148929 6.137030 3.812670 6.890282 2.479249 3.695000 3.057406 4.098490 0.000000 7.086094 3.387401 3.442412 2.729602 4.585865 2.162625 4.813562 1.084030 5.781820 3.398226 6.140557 2.150293 6.892661 3.812088 3.031899 4.076581 2.473848 3.692771 4.234179 0.000000 3.386684 7.044936 2.733472 3.457265 2.166522 4.585826 3.400047 5.770424 1.084652 4.775451 3.812797 6.866635 2.148983 6.093287 3.695406 2.477408 4.117913 3.057815 4.317133 6.028743 0.000000 7.049747 3.387446 3.443676 2.730098 4.566747 2.162671 5.769120 3.398236 4.774794 1.083989 6.869283 3.812308 6.097069 2.150412 4.096182 3.032640 3.692952 2.472110 6.028853 4.312738 4.187108 0.000000 2.062298 9.418128 4.645621 5.402132 3.374469 6.778780 2.153073 7.185100 3.813067 7.826128 1.085044 8.542885 3.261475 9.065004 4.716409 5.421823 5.005697 5.660632 2.490068 6.638667 4.896544 7.831215 0.000000 9.418242 2.062395 5.385612 4.645721 6.753264 3.360087 7.179235 2.153181 7.820531 3.813172 8.541346 1.085071 9.063472 3.261516 4.972306 5.629836 4.715249 5.422531 6.633415 2.492700 7.827701 4.896125 9.083188 0.000000 2.062208 9.391766 4.645737 5.402844 3.374276 6.766143 3.812862 7.827927 2.153111 7.148129 3.261442 9.056919 1.084982 8.503168 5.422575 4.714502 5.684546 4.993979 4.896359 7.850851 2.489965 6.586537 4.117329 9.948569 0.000000 9.392081 2.062224 5.386318 4.645791 6.740810 3.359877 7.822704 3.812857 7.142143 2.153057 9.055631 3.261499 8.501682 1.085016 5.653891 4.960793 5.422965 4.713476 7.847664 4.895856 6.581034 2.492602 9.948736 4.117434 9.030267 0.000000 2.6010934 0.2677135 0.2481206 -9.93593 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0.84535 0.88925 0.89945 0.92071 0.92479 0.93723 0.94900 0.99057 1.00964 1.02765 1.06071 1.08151 1.10666 1.14924 1.15210 1.17210 1.25231 1.25606 1.25962 1.30165 1.33543 1.37591 1.44477 1.48391 1.49512 22.28780 22.37805 22.50578 22.50885 22.53549 22.56001 22.65557 22.66918 22.67406 22.68229 22.74515 22.74985 31.50950 31.51011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99891 -13.99833 -9.93642 -9.93641 -9.93595 -9.93593 -9.93312 -9.93272 -9.91620 -9.91620 -9.91617 -9.91616 -9.91579 -9.91518 -0.87978 -0.87849 -0.78114 -0.75876 -0.70763 -0.70626 -0.69236 -0.61794 -0.58530 -0.58264 -0.55853 -0.54334 -0.47482 -0.46440 -0.46335 -0.44967 -0.42954 -0.42684 -0.40063 -0.39657 -0.38957 -0.38585 -0.37790 -0.36116 -0.34908 -0.33891 -0.32597 -0.32315 -0.30677 -0.26596 -0.25197 -0.25184 -0.25070 -0.20446 -0.20378 -0.06697 -0.05507 -0.05279 -0.05159 0.07141 0.07319 0.07726 0.08678 0.10096 0.10302 0.12064 0.13734 0.13770 0.14010 0.14388 0.14622 0.15554 0.15657 0.16955 0.17011 0.17613 0.19226 0.19543 0.21217 0.21902 0.23698 0.26393 0.27181 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0.000000 2.5267829 0.2589726 0.2405024 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= 161 161 161 161 161 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 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= 5886 NPrTT= 30220 LenC2= 5330 LenP2D= 18138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.995562651038 -573.065111026239 -0.069548375201 -573.163071264372 -0.097960238134 -573.164984550612 -0.001913286240 -573.174308855250 -0.009324304638 -573.174984960524 -0.000676105274 -573.175014447557 -0.000029487033 -573.175016462506 -0.000002014949 -573.174870212039 0.000146250467 -573.174870482761 -0.000000270722 -573.174870504678 -0.000000021917 -573.174870696413 -0.000000191734 -573.174870697108 -0.000000000695 -573.174870697270 -0.000000000162 -573.174870697270 0.000000000000 -573.174870697284 -0.000000000013 -573.174870697 16 5.712427125412e+02 -2.876838402783e+03 9.597297386182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25833136e-02 -1.66598617e-02 1.42512509e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012161210 0.000067656 0.002121452 0.011802245 -0.000018821 -0.002229203 0.010042913 0.000028531 -0.010947507 -0.001166837 0.000186077 0.008068477 0.023374813 -0.000477444 -0.004090291 -0.045739483 -0.000504934 0.010276779 0.001542684 -0.007898747 0.000889752 0.004387385 -0.012431083 -0.002142830 0.001504028 0.007978227 0.000835619 0.004240261 0.012407703 -0.002027298 -0.017036061 -0.011376700 0.003969957 0.018008959 -0.012749675 -0.004488594 -0.016729588 0.011616358 0.003881039 0.017704706 0.013132832 -0.004348773 0.003268387 -0.005845798 -0.000808186 0.003417409 0.005855392 -0.000800485 -0.003174229 -0.005755489 0.000954807 -0.003275757 0.005685410 0.000903216 0.003823257 -0.005781386 -0.001350128 -0.003980299 -0.005781737 0.001446132 0.003906550 0.005724927 -0.001411567 -0.004059180 0.005742660 0.001513088 -0.004264962 -0.007071272 0.000688663 0.004411218 -0.007001193 -0.000792315 -0.004202997 0.007168760 0.000599039 0.004355790 0.007099744 -0.000710843 0.045739483 0.009036318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.186622624188 -573.186734912218 -0.000112288030 -573.186734079634 0.000000832584 -573.186736715691 -0.000002636057 -573.186676406378 0.000060309313 -573.186676475568 -0.000000069190 -573.186676695270 -0.000000219702 -573.186676830086 -0.000000134816 -573.186676840441 -0.000000010354 -573.186676840672 -0.000000000232 -573.186676840752 -0.000000000080 -573.186676840750 0.000000000003 -573.186676841 12 5.702812227689e+02 -2.851652004302e+03 9.477346596447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.002862 -14.002846 -9.942164 -9.942157 -9.942155 -9.942148 -9.941701 -9.941689 -9.923574 -9.923498 -9.922960 -9.922955 -9.922942 -9.922933 -0.868589 -0.868419 -0.773483 -0.749199 -0.698501 -0.698280 -0.688278 -0.613489 -0.579797 -0.577696 -0.555202 -0.540986 -0.469644 -0.458383 -0.457923 -0.443005 -0.429409 -0.427056 -0.396189 -0.390025 -0.386083 -0.381510 -0.380185 -0.355793 -0.344383 -0.340159 -0.329250 -0.324180 -0.310241 -0.263428 -0.249860 -0.247173 -0.246697 -0.206549 -0.206060 -0.073148 -0.060209 -0.057336 -0.056777 0.061997 0.070389 0.077075 0.077904 0.096081 0.098973 0.120098 0.128426 0.129222 0.131655 0.141139 0.144033 0.147516 0.149607 0.160111 0.164160 0.170308 0.189759 0.190516 0.209880 0.211558 0.237288 0.254123 0.268859 0.271101 0.275022 0.275574 0.275709 0.295497 0.302988 0.305231 0.318220 0.319514 0.321208 0.325230 0.329248 0.343443 0.345119 0.346931 0.363801 0.380935 0.385667 0.387111 0.401032 0.413662 0.413879 0.418986 0.425133 0.432973 0.440098 0.458991 0.459307 0.469754 0.510262 0.544975 0.553579 0.559091 0.580402 0.580868 0.591792 0.616665 0.624576 0.627332 0.634255 0.664759 0.669514 0.678213 0.711165 0.731206 0.737976 0.780979 0.832725 0.838442 0.885531 0.890687 0.920784 0.925067 0.934688 0.943116 0.990015 1.000343 1.013137 1.040169 1.076164 1.094008 1.140847 1.142849 1.162538 1.234114 1.248526 1.258936 1.299709 1.321558 1.364143 1.425388 1.470469 1.480764 22.286844 22.372484 22.497534 22.500143 22.530241 22.553197 22.647910 22.650963 22.654126 22.659912 22.712387 22.715211 31.502973 31.503540 22.046796 22.046793 15.955337 15.956040 15.955351 15.956114 15.955247 15.956474 15.956935 15.956312 15.953151 15.953244 15.954833 15.955440 1.821916 1.825563 1.528086 1.687820 1.655051 1.658883 1.603249 1.567475 1.535036 1.566324 1.553945 1.368475 1.044113 1.262932 1.165082 1.463446 1.321146 1.312790 1.241356 1.206205 1.217869 1.066236 1.363580 1.147205 1.203137 1.271141 1.493582 1.402145 1.251565 1.347058 1.371433 1.154176 1.160969 1.876287 1.867270 1.631133 1.678498 1.409194 1.419568 1.691856 1.136945 1.036113 1.688849 1.100624 1.206559 1.250553 1.285595 1.245439 1.460241 1.298475 1.273198 1.265796 1.336015 1.427287 1.230946 1.370909 1.138814 0.811735 1.006122 1.379190 1.043326 1.348684 1.454094 0.973146 0.863926 1.389568 2.052924 1.403239 1.478385 1.538249 1.931282 1.232287 1.498450 2.011080 1.833835 1.935192 1.793247 1.859801 1.237319 1.874494 1.550201 2.157731 1.900709 1.965472 2.352711 1.634229 2.757257 1.693349 2.456296 2.428231 2.038144 1.813605 2.406374 1.934930 2.466506 2.367466 2.932527 2.918129 3.008008 2.524170 2.097876 2.084191 1.851242 1.977905 1.902698 2.195026 2.273261 1.917955 2.106611 2.543052 2.678598 2.593690 2.890787 2.932889 2.550649 2.942224 2.608692 2.958158 2.918932 3.033060 3.090327 3.019393 2.447918 2.761788 2.517818 2.919285 2.553031 3.078401 3.124187 2.804023 2.826285 2.688631 2.738339 2.832856 3.576917 3.543041 57.411183 57.403988 57.407015 57.406797 57.408580 57.403855 57.405917 57.396221 57.378695 57.398162 57.382073 57.386386 80.070350 80.070253 5.702812227689D+02 PT574.400S 2017-06-13T08:40:29.000+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 N N C C C C C C C C C C C C H H H H H H H H H H H H 0.012756 0.012320 -0.582448 -0.578214 0.536068 0.533741 -0.354392 -0.354466 -0.354899 -0.354976 -0.349752 -0.350905 -0.349634 -0.350778 0.231304 0.231700 0.229974 0.230283 0.244812 0.247224 0.244932 0.247373 0.244341 0.244647 0.244351 0.244638 0.00000 -9.94215 -9.94170 -9.94169 -9.92357 -9.92350 -9.92296 -9.92295 -9.92294 -9.92293 -0.86859 -0.86842 -0.77348 -0.74920 -0.69850 -0.69828 -0.68828 -0.61349 -0.57980 -0.57770 -0.55520 -0.54099 -0.46964 -0.45838 -0.45792 -0.44301 -0.42941 -0.42706 -0.39619 -0.39003 -0.38608 -0.38151 -0.38019 -0.35579 -0.34438 -0.34016 -0.32925 -0.32418 -0.31024 -0.26343 -0.24986 -0.24717 -0.24670 -0.20655 -0.20606 -0.07315 -0.06021 -0.05734 -0.05678 0.06200 0.07039 0.07708 0.07790 0.09608 0.09897 0.12010 0.12843 0.12922 0.13166 0.14114 0.14403 0.14752 0.14961 0.16011 0.16416 0.17031 0.18976 0.19052 0.20988 0.21156 0.23729 0.25412 0.26886 0.27110 0.27502 0.27557 0.27571 0.29550 0.30299 0.30523 0.31822 0.31951 0.32121 0.32523 0.32925 0.34344 0.34512 0.34693 0.36380 0.38093 0.38567 0.38711 0.40103 0.41366 0.41388 0.41899 0.42513 0.43297 0.44010 0.45899 0.45931 0.46975 0.51026 0.54498 0.55358 0.55909 0.58040 0.58087 0.59179 0.61666 0.62458 0.62733 0.63425 0.66476 0.66951 0.67821 0.71116 0.73121 0.73798 0.78098 0.83272 0.83844 0.88553 0.89069 0.92078 0.92507 0.93469 0.94312 0.99002 1.00034 1.01314 1.04017 1.07616 1.09401 1.14085 1.14285 1.16254 1.23411 1.24853 1.25894 1.29971 1.32156 1.36414 1.42539 1.47047 1.48076 22.28684 22.37248 22.49753 22.50014 22.53024 22.55320 22.64791 22.65096 22.65413 22.65991 22.71239 22.71521 31.50297 31.50354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00286 -14.00285 -9.94216 -9.94216 -9.94216 -9.94215 -9.94170 -9.94169 -9.92357 -9.92350 -9.92296 -9.92295 -9.92294 -9.92293 -0.86859 -0.86842 -0.77348 -0.74920 -0.69850 -0.69828 -0.68828 -0.61349 -0.57980 -0.57770 -0.55520 -0.54099 -0.46964 -0.45838 -0.45792 -0.44301 -0.42941 -0.42706 -0.39619 -0.39003 -0.38608 -0.38151 -0.38019 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15982 0.83031 0.89559 0.74342 1.15076 0.92504 0.83221 0.28960 -0.10916 0.28727 1.15982 0.83031 0.89557 0.74334 1.15083 0.92507 0.83221 0.28961 -0.10922 0.28725 1.17428 0.81412 0.72253 0.70764 0.85575 0.94126 0.87315 0.07488 0.28011 0.12954 1.17428 0.81412 0.72253 0.70759 0.85581 0.94128 0.87318 0.07484 0.28017 0.12954 1.17446 0.81398 0.76289 0.37334 0.90344 0.92078 0.73936 -0.16738 -0.22748 0.18296 1.17446 0.81398 0.76290 0.37334 0.90346 0.92075 0.73936 -0.16741 -0.22748 0.18296 1.17438 0.81404 0.75189 0.55230 0.91456 0.93128 0.77312 0.04116 0.15173 0.24310 1.17438 0.81404 0.75189 0.55233 0.91456 0.93125 0.77310 0.04115 0.15176 0.24310 1.17438 0.81404 0.75189 0.55233 0.91455 0.93126 0.77312 0.04123 0.15170 0.24315 1.17438 0.81404 0.75189 0.55235 0.91456 0.93123 0.77310 0.04122 0.15169 0.24317 1.17444 0.81418 0.76923 0.49280 0.91245 0.91159 0.75315 0.16399 0.11643 0.22093 1.17444 0.81418 0.76923 0.49278 0.91246 0.91161 0.75318 0.16399 0.11643 0.22092 1.17444 0.81418 0.76923 0.49279 0.91243 0.91162 0.75313 0.16398 0.11644 0.22092 1.17444 0.81418 0.76923 0.49277 0.91244 0.91165 0.75316 0.16398 0.11644 0.22091 0.51223 0.25681 0.51224 0.25680 0.51224 0.25678 0.51224 0.25677 0.51375 0.25251 0.51375 0.25255 0.51375 0.25250 0.51375 0.25254 0.51622 0.24445 0.51622 0.24446 0.51622 0.24445 0.51622 0.24445 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.004861 -0.004802 -0.573272 -0.573344 0.523646 0.523693 -0.347551 -0.347563 -0.347637 -0.347625 -0.329206 -0.329211 -0.329180 -0.329192 0.230962 0.230963 0.230984 0.230986 0.233741 0.233702 0.233749 0.233707 0.239327 0.239326 0.239330 0.239330 0.00000 -1.81023997e-04 -4.18431887e-04 7.12200313e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -0.0011 0.0002 0.0012 -121.1370 -68.1900 -86.5994 -0.0006 3.1312 0.0023 -29.1616 23.7855 5.3761 -0.0006 3.1312 0.0023 -0.0990 0.4723 -0.5186 -0.0192 0.2536 -0.2403 -0.0101 0.1980 -0.1363 0.0288 -6614.9923 -518.9234 -172.4095 -0.0083 108.9943 0.0125 -0.0115 8.3250 -0.0235 -760.5136 -956.9211 -133.7339 0.0259 -6.1509 0.0020 0 -573.1866768 6.293E-9 1.439E-4 -21.6809056,17.6839062,3.9969994,-0.0004276,2.32795,0.0016842 C01 [X(C12H12N2)] -0.000181 -0.0004184 0.0000712 @ -0.000025227 -0.000006611 -0.000074615 0.000098666 -0.000004119 0.000053613 -0.000638782 0.000002449 -0.000516237 0.000555296 0.000000488 0.000506214 0.000015791 0.000007501 0.000038415 0.000205166 0.000005904 -0.000060225 0.000108294 -0.000099261 -0.000064022 -0.000203872 -0.000104530 0.000080881 0.000116193 0.000091679 -0.000046125 -0.000212363 0.000099332 0.000063883 0.000063803 -0.000010213 0.000072779 -0.000091304 -0.000017416 -0.000062659 0.000075207 0.000010666 0.000060966 -0.000100817 0.000013723 -0.000049148 0.000059304 0.000086226 0.000022174 0.000063014 -0.000082652 0.000019055 -0.000054011 0.000074032 -0.000019264 -0.000059636 -0.000068456 -0.000015710 -0.000066770 0.000081946 0.000013195 0.000073684 0.000086767 -0.000014467 -0.000066163 -0.000080490 0.000007175 0.000073470 -0.000085588 -0.000009217 -0.000041078 0.000013960 -0.000002890 0.000046836 0.000017705 0.000000065 -0.000039012 -0.000015032 -0.000002396 0.000044311 -0.000018011 -0.000001438 172.1418 AuxInfo=1/0/N:3,4,7,9,8,10,11,13,12,14,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26N2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s1s9;s2s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000078630 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:3,4,7,9,8,10,11,13,12,14,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26N2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s1s9;s2s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26736.inp" -scrdir="/scratch/" chk=000078630-Freq.chk nprocshared=4 mem=3GB #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 000078630 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000640 0.000143 0.002787 0.000990 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.687056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.4494325535 164 384 164 49 49 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 0 172.1418 AuxInfo=1/0/N:3,4,7,9,8,10,11,13,12,14,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26N2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s1s9;s2s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.447284 0.000000 4.390627 5.154739 0.000000 5.154798 4.390586 1.564268 0.000000 2.872498 6.631062 1.518555 2.552322 0.000000 6.630920 2.872625 2.552100 1.518383 3.897707 0.000000 2.450325 7.452568 2.562818 3.401630 1.418306 4.743450 0.000000 7.452686 2.450208 3.401682 2.562856 4.743711 1.418386 5.290343 0.000000 2.450307 7.452326 2.562841 3.402227 1.418321 4.743618 2.418326 5.816875 0.000000 7.452378 2.450188 3.402139 2.562870 4.743774 1.418400 5.816789 2.418226 5.290296 0.000000 1.367096 8.816349 3.851526 4.621389 2.447490 6.047607 1.413077 6.653484 2.760598 7.063250 0.000000 8.816450 1.367036 4.621439 3.851564 6.047854 2.447667 6.653465 1.413054 7.063312 2.760526 8.033340 0.000000 1.367085 8.816155 3.851561 4.621805 2.447524 6.047731 2.760631 7.063500 1.413089 6.653253 2.325652 8.363069 0.000000 8.816202 1.367028 4.621757 3.851594 6.047899 2.447703 7.063425 2.760564 6.653235 1.413064 8.363012 2.325620 8.033005 0.000000 4.895380 5.043710 1.106272 2.185193 2.167214 2.770431 2.720370 3.160492 3.420883 3.781148 4.108184 4.327851 4.584169 4.782627 0.000000 4.895297 5.043211 1.106261 2.185185 2.167158 2.770126 3.421029 3.780132 2.720042 3.160899 4.584212 4.781686 4.107969 4.327916 1.779504 0.000000 5.043707 4.895400 2.185163 1.106257 2.770583 2.167134 3.160377 2.720489 3.781217 3.420963 4.327737 4.108287 4.782637 4.584262 2.526582 3.090413 0.000000 5.043220 4.895303 2.185154 1.106242 2.770284 2.167068 3.780041 3.421060 3.160991 2.720198 4.781581 4.584265 4.327953 4.108088 3.090410 2.526793 1.779426 0.000000 3.426081 7.192411 2.791632 3.502380 2.189777 4.651745 1.096467 4.901220 3.425778 5.878387 2.177020 6.240435 3.856110 7.005219 2.546245 3.772825 3.062275 4.138406 0.000000 7.192571 3.425976 3.502495 2.791673 4.652048 2.189784 4.901264 1.096488 5.878538 3.425707 6.240496 2.176988 7.005346 3.856063 3.062457 4.138569 2.546346 3.772833 4.325103 0.000000 3.426062 7.191915 2.791653 3.503350 2.189783 4.651992 3.425771 5.878355 1.096464 4.901228 3.856075 7.004862 2.177024 6.240064 3.772535 2.545706 4.139947 3.063734 4.355778 6.138465 0.000000 7.191950 3.425956 3.503222 2.791674 4.652102 2.189787 5.878268 3.425698 4.901191 1.096485 7.004792 3.856023 6.240060 2.176990 4.139843 3.063546 3.772606 2.545882 6.138318 4.355737 4.325270 0.000000 2.090285 9.552354 4.745511 5.448711 3.447153 6.833630 2.186471 7.282674 3.856350 7.945026 1.096155 8.663569 3.302377 9.206373 4.836065 5.550857 4.994908 5.689401 2.518026 6.731762 4.951315 7.967631 0.000000 9.552420 2.090308 5.448757 4.745502 6.833852 3.447279 7.282620 2.186416 7.945073 3.856277 8.663531 1.096153 9.206404 3.302374 4.995026 5.689531 4.836096 5.550850 6.731667 2.517919 7.967689 4.951264 9.196301 0.000000 2.090285 9.552020 4.745554 5.449334 3.447192 6.833817 3.856385 7.945314 2.186493 7.282392 3.302387 9.206371 1.096157 8.663088 5.550744 4.835773 5.690755 4.995496 4.951353 7.968283 2.518045 6.731273 4.172665 10.098382 0.000000 9.552004 2.090308 5.449240 4.745539 6.833922 3.447321 7.945198 3.856317 7.282296 2.186440 9.206264 3.302380 8.663016 1.096154 5.690717 4.995399 5.550791 4.835838 7.968127 4.951305 6.731194 2.517943 10.098304 4.172713 9.195568 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:3,4,7,9,8,10,11,13,12,14,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:26N2N2CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s1s9;s2s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5267825 0.2589726 0.2405024 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= 5886 NPrTT= 30220 LenC2= 5330 LenP2D= 18138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -573.028884619028 -573.089558732706 -0.060674113678 -573.176440197478 -0.086881464772 -573.179195910006 -0.002755712528 -573.186377627384 -0.007181717378 -573.186695357525 -0.000317730141 -573.186731980312 -0.000036622787 -573.186734074200 -0.000002093889 -573.186675892365 0.000058181835 -573.186676261311 -0.000000368945 -573.186676205650 0.000000055660 -573.186676295476 -0.000000089826 -573.186676299317 -0.000000003841 -573.186676299528 -0.000000000211 -573.186676299543 -0.000000000015 -573.186676300 15 5.702812172574e+02 -2.851651946500e+03 9.477346203899e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 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= 6.96D-15 1.23D-09 XBig12= 3.32D+02 1.06D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 1.27D+02 2.62D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 8.02D-01 9.84D-02. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 1.24D-03 5.32D-03. 51 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 2.20D-07 6.24D-05. 10 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 4.70D-12 2.41D-07. 1 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 1.27D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.907 0.000 143.102 -14.577 0.000 69.987 327.012 0.000 307.846 -41.974 0.001 112.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1010.300S 2017-06-13T08:45:07.000+02:00 -14.00286 -14.00285 -9.94216 -9.94216 -9.94216 -9.94215 -9.94170 -9.94169 -9.92357 -9.92350 -9.92296 -9.92296 -9.92294 -9.92293 -0.86859 -0.86842 -0.77348 -0.74920 -0.69850 -0.69828 -0.68828 -0.61349 -0.57980 -0.57770 -0.55520 -0.54099 -0.46964 -0.45838 -0.45792 -0.44301 -0.42941 -0.42706 -0.39619 -0.39003 -0.38608 -0.38151 -0.38019 -0.35579 -0.34438 -0.34016 -0.32925 -0.32418 -0.31024 -0.26343 -0.24986 -0.24717 -0.24670 -0.20655 -0.20606 -0.07315 -0.06021 -0.05734 -0.05678 0.06200 0.07039 0.07707 0.07790 0.09608 0.09897 0.12010 0.12843 0.12922 0.13165 0.14114 0.14403 0.14752 0.14961 0.16011 0.16416 0.17031 0.18976 0.19052 0.20988 0.21156 0.23729 0.25412 0.26885 0.27110 0.27502 0.27557 0.27571 0.29550 0.30299 0.30523 0.31822 0.31951 0.32121 0.32523 0.32925 0.34344 0.34512 0.34693 0.36380 0.38093 0.38566 0.38711 0.40102 0.41366 0.41388 0.41899 0.42513 0.43297 0.44010 0.45899 0.45931 0.46975 0.51026 0.54497 0.55358 0.55909 0.58040 0.58087 0.59179 0.61666 0.62458 0.62733 0.63425 0.66476 0.66951 0.67821 0.71117 0.73120 0.73798 0.78098 0.83273 0.83844 0.88553 0.89069 0.92078 0.92507 0.93469 0.94311 0.99002 1.00034 1.01314 1.04017 1.07616 1.09400 1.14085 1.14285 1.16254 1.23411 1.24852 1.25894 1.29971 1.32156 1.36414 1.42539 1.47047 1.48076 22.28684 22.37248 22.49753 22.50014 22.53024 22.55320 22.64791 22.65096 22.65413 22.65991 22.71239 22.71521 31.50297 31.50354 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.004857 -0.004797 -0.573278 -0.573350 0.523651 0.523696 -0.347549 -0.347560 -0.347634 -0.347623 -0.329209 -0.329214 -0.329184 -0.329195 0.230963 0.230964 0.230985 0.230987 0.233739 0.233700 0.233747 0.233706 0.239326 0.239326 0.239329 0.239330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.004857 -0.004797 -0.111352 -0.111378 0.523651 0.523696 -0.113809 -0.113860 -0.113887 -0.113917 -0.089883 -0.089888 -0.089854 -0.089865 0.00000 -1.75943096e-04 -4.18098202e-04 6.94347507e-05 1.90906680e+02 -1.72534286e-04 1.43102152e+02 -1.45769484e+01 2.80718140e-04 6.99868017e+01 -3.0623 -0.0007 -0.0004 -0.0002 7.9443 23.0662 27.3509 37.3439 51.6840 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 27.3509 37.3439 51.6782 59.4186 114.5300 229.2738 285.7152 309.3193 361.7653 368.9437 370.6942 485.0829 510.9744 550.5892 611.6935 662.6779 663.7705 746.3732 753.3911 788.9645 795.5405 796.7939 828.5752 871.9234 887.0495 887.3727 960.8574 960.9571 961.9867 965.9053 976.1980 976.2542 985.8928 1005.0521 1061.8247 1062.2329 1071.1345 1092.6236 1143.1405 1217.9650 1218.0703 1228.0313 1229.7430 1266.8326 1277.3401 1310.9550 1311.6579 1330.1964 1336.0302 1338.9492 1403.8820 1404.3706 1465.4423 1466.2323 1475.5632 1488.9022 1557.4754 1558.1587 1587.0367 1589.1022 2991.7604 3000.4941 3042.0919 3068.0336 3122.1111 3122.3351 3122.5522 3122.7920 3142.8566 3143.1544 3149.8535 3150.0881 3.7356 4.3154 2.8693 5.9347 6.6488 6.6132 4.8971 2.1215 2.6177 2.4781 2.5267 4.0933 6.6142 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