Gaussian 09 GINC-KIMIK2031 CBGUSER 000215645 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26006.inp" -scrdir="/scratch/" chk=000215645.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215645 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 2 2 3 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 8 3 7 8 23 5 6 7 15 8 16 17 10 11 9 18 19 20 12 21 13 22 14 24 14 25 26 1.2156 1.3727 1.3053 1.4142 1.0267 1.5405 1.5161 1.5226 1.1229 1.5093 1.1145 1.1125 1.4024 1.4027 1.493 1.1029 1.0988 1.101 1.3981 1.0882 1.397 1.0899 1.3979 1.089 1.3989 1.0895 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 8 5 5 5 6 6 7 4 4 4 8 8 16 4 4 10 2 2 4 1 1 3 7 7 7 18 18 19 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 23 23 6 7 15 7 15 15 8 16 17 16 17 17 10 11 11 4 9 9 3 5 5 18 19 20 19 20 20 12 21 21 13 22 22 14 24 24 14 25 25 13 26 26 119.5458 125.3507 113.8976 120.6709 111.1805 111.758 107.1815 109.62 109.0357 107.9486 115.3286 110.0509 110.1117 108.5394 107.5783 104.6657 119.5148 120.8213 119.6638 124.7298 118.2518 117.0138 118.5845 124.8824 116.5014 112.2055 111.3499 110.88 107.0122 107.1026 108.0642 120.0561 120.3865 119.5573 120.0516 120.1858 119.7625 120.2038 119.8082 119.988 120.2284 119.7874 119.9843 119.7963 120.1345 120.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 3 3 2 2 23 23 6 6 6 7 7 7 15 15 15 5 5 7 7 15 15 5 5 6 6 15 15 4 4 16 16 17 17 4 4 11 11 4 4 10 10 2 2 2 4 4 4 6 6 21 21 6 6 22 22 10 10 24 24 11 11 25 25 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 23 4 9 1 5 1 5 8 16 17 8 16 17 8 16 17 10 11 10 11 10 11 2 9 2 9 2 9 1 3 1 3 1 3 12 21 12 21 13 22 13 22 18 19 20 18 19 20 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -9.5391 173.7293 -0.3741 -179.5729 179.4166 -2.5334 -4.0578 173.9922 93.2774 -29.8988 -144.7752 -29.5686 -152.7448 92.3788 -147.6489 89.1749 -25.7015 115.2243 -64.6171 -120.7078 59.4509 -2.7333 177.4253 19.8867 -160.9055 -103.8432 75.3646 137.5074 -43.2848 -159.4829 22.6045 -35.5093 146.5781 77.2187 -100.6939 -179.7518 0.0974 0.0914 179.9406 179.7531 -0.3584 -0.088 179.8005 6.4261 -113.4985 126.141 -172.8348 67.2406 -53.12 -0.0389 179.9009 -179.8893 0.0505 0.0319 -179.9257 -179.857 0.1853 -0.0176 179.9455 -179.9572 0.0058 0.021 -179.9421 179.9786 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 30220 LenC2= 5568 LenP2D= 19379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.74D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00394 0.00762 0.00874 0.01275 0.01492 0.01573 0.01974 0.02073 0.02089 0.02105 0.02111 0.02114 0.02117 0.02126 0.02166 0.02859 0.04068 0.04690 0.05217 0.05903 0.06298 0.07345 0.07392 0.09599 0.10557 0.15062 0.15658 0.15923 0.16000 0.16000 0.16002 0.16012 0.16042 0.16074 0.16310 0.19017 0.21986 0.22007 0.22725 0.23469 0.23631 0.24600 0.25109 0.25833 0.28277 0.29524 0.31042 0.31189 0.31546 0.32144 0.32369 0.33353 0.33363 0.33605 0.33885 0.34873 0.34911 0.34954 0.35017 0.35268 0.38381 0.41677 0.41817 0.43332 0.44487 0.45582 0.45896 0.45995 0.48284 0.62822 0.86788 RFO step: Lambda=-7.07248010D-08. 1 2 0.00044501 0.00000010 0.00000024 0.00000023 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.38807 2.67248 2.49339 2.63977 1.93108 2.94705 2.90802 2.89114 2.09143 2.88194 2.08196 2.09579 2.68078 2.68037 2.84857 2.08096 2.09277 2.09177 2.66942 2.07430 2.67024 2.07106 2.67212 2.07077 2.67139 2.07071 2.07038 2.04361 2.22737 1.98687 2.06377 1.96002 1.92113 1.87597 1.95146 1.86692 1.88438 1.97933 1.94375 1.91107 1.89052 1.86006 1.87445 2.08177 2.12879 2.07204 2.15586 2.04842 2.07845 2.11771 2.17735 1.98635 1.92772 1.93788 1.92809 1.89735 1.90440 1.86698 2.10907 2.08584 2.08827 2.10353 2.09324 2.08638 2.09506 2.09222 2.09590 2.10049 2.08883 2.09387 2.08616 2.09811 2.09891 -0.26129 2.99251 -0.01780 -3.12669 -3.10921 -0.02881 -0.08415 2.99625 1.43718 -0.70067 -2.77114 -0.74918 -2.88702 1.32569 -2.79734 1.34800 -0.72247 1.59472 -1.50973 -2.51881 0.65991 -0.45933 2.71940 0.50908 -2.66575 -1.68215 1.42620 2.55201 -0.62282 -2.66114 0.54406 -0.49408 2.71113 1.51807 -1.55991 -3.10090 0.04230 0.00477 -3.13521 3.09946 -0.04989 -0.00520 3.12863 0.05518 -2.05101 2.16377 -3.05521 1.12178 -0.94662 -0.00071 -3.13853 3.13927 0.00145 0.00159 -3.13930 -3.13227 0.01002 -0.00298 -3.14142 3.13483 -0.00360 0.00254 3.14098 -3.13975 -0.00132 0.00000 0.00013 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00005 0.00013 0.00002 -0.00007 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00006 0.00008 0.00013 -0.00006 -0.00009 0.00008 -0.00010 0.00001 -0.00010 0.00003 -0.00008 0.00011 -0.00004 0.00008 -0.00003 0.00005 -0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00014 0.00005 -0.00015 -0.00031 -0.00011 -0.00026 -0.00006 -0.00017 -0.00027 -0.00034 -0.00034 -0.00044 -0.00051 -0.00027 -0.00037 -0.00044 -0.00007 -0.00019 0.00001 -0.00011 0.00002 -0.00010 0.00017 0.00037 -0.00002 0.00018 0.00004 0.00024 0.00054 0.00033 0.00059 0.00038 0.00072 0.00051 -0.00004 -0.00006 0.00008 0.00006 0.00003 -0.00007 -0.00009 -0.00019 0.00001 -0.00003 0.00001 -0.00018 -0.00022 -0.00018 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00001 0.00013 0.00011 -0.00006 -0.00003 -0.00002 0.00001 0.00005 0.00002 0.00006 0.00003 0.00001 0.00017 -0.00002 0.00000 -0.00002 -0.00007 0.00012 -0.00004 -0.00001 -0.00013 0.00004 0.00001 0.00003 -0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00007 -0.00012 0.00015 -0.00011 0.00006 0.00007 0.00000 -0.00001 0.00001 0.00016 0.00004 -0.00003 -0.00015 0.00012 -0.00014 -0.00008 0.00007 0.00002 0.00007 -0.00010 0.00003 0.00000 -0.00013 0.00014 0.00005 0.00006 0.00001 -0.00008 -0.00008 0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00019 0.00029 -0.00012 -0.00030 0.00055 0.00063 0.00003 0.00011 0.00041 0.00047 0.00064 0.00046 0.00051 0.00069 0.00037 0.00043 0.00060 -0.00029 -0.00054 -0.00031 -0.00055 -0.00030 -0.00055 -0.00005 0.00014 0.00006 0.00024 0.00007 0.00025 -0.00062 -0.00070 -0.00057 -0.00066 -0.00075 -0.00084 -0.00010 -0.00006 0.00013 0.00018 0.00012 0.00032 -0.00012 0.00008 0.00048 0.00050 0.00042 0.00031 0.00033 0.00024 -0.00002 -0.00007 -0.00006 -0.00011 -0.00001 -0.00002 -0.00021 -0.00022 -0.00012 0.00009 -0.00007 0.00014 0.00013 -0.00008 0.00014 -0.00007 0.00006 0.00030 0.00000 -0.00007 -0.00002 -0.00014 0.00012 -0.00002 -0.00001 -0.00013 0.00002 0.00001 0.00002 -0.00004 -0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00016 -0.00008 -0.00019 0.00022 0.00002 0.00000 -0.00002 0.00008 -0.00011 0.00003 0.00006 0.00007 -0.00011 -0.00004 0.00008 -0.00006 -0.00011 0.00012 0.00000 0.00010 -0.00016 0.00006 0.00002 -0.00014 0.00014 0.00004 0.00006 -0.00005 -0.00004 -0.00005 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00028 0.00015 -0.00007 -0.00045 0.00024 0.00052 -0.00024 0.00004 0.00024 0.00019 0.00030 0.00012 0.00008 0.00018 0.00010 0.00006 0.00016 -0.00037 -0.00073 -0.00029 -0.00066 -0.00029 -0.00065 0.00012 0.00051 0.00004 0.00042 0.00011 0.00050 -0.00008 -0.00038 0.00002 -0.00027 -0.00003 -0.00033 -0.00014 -0.00011 0.00022 0.00024 0.00015 0.00025 -0.00021 -0.00011 0.00049 0.00047 0.00043 0.00013 0.00011 0.00006 -0.00003 -0.00011 -0.00005 -0.00014 0.00001 -0.00001 -0.00008 -0.00011 -0.00017 0.00007 -0.00009 0.00015 0.00018 -0.00006 0.00021 -0.00004 2.38812 2.67278 2.49340 2.63970 1.93106 2.94691 2.90814 2.89112 2.09143 2.88181 2.08199 2.09580 2.68080 2.68033 2.84849 2.08096 2.09277 2.09176 2.66943 2.07428 2.67023 2.07103 2.67211 2.07076 2.67137 2.07072 2.07037 2.04345 2.22729 1.98668 2.06400 1.96004 1.92113 1.87595 1.95154 1.86681 1.88441 1.97939 1.94382 1.91096 1.89048 1.86014 1.87439 2.08166 2.12891 2.07205 2.15596 2.04827 2.07851 2.11773 2.17721 1.98649 1.92776 1.93794 1.92804 1.89732 1.90435 1.86701 2.10908 2.08587 2.08823 2.10351 2.09330 2.08635 2.09505 2.09221 2.09592 2.10053 2.08880 2.09385 2.08615 2.09815 2.09889 -0.26157 2.99267 -0.01786 -3.12713 -3.10897 -0.02829 -0.08439 2.99630 1.43742 -0.70047 -2.77084 -0.74905 -2.88695 1.32588 -2.79724 1.34806 -0.72231 1.59436 -1.51047 -2.51911 0.65925 -0.45961 2.71875 0.50920 -2.66525 -1.68212 1.42662 2.55212 -0.62232 -2.66122 0.54369 -0.49405 2.71086 1.51804 -1.56024 -3.10104 0.04219 0.00499 -3.13497 3.09961 -0.04965 -0.00541 3.12852 0.05567 -2.05054 2.16419 -3.05509 1.12189 -0.94656 -0.00074 -3.13864 3.13922 0.00132 0.00160 -3.13931 -3.13236 0.00991 -0.00315 -3.14135 3.13475 -0.00345 0.00272 3.14092 -3.13955 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000017 0.001650 0.000445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.067616e-08 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 2 2 3 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 8 3 7 8 23 5 6 7 15 8 16 17 10 11 9 18 19 20 12 21 13 22 14 24 14 25 26 1.2637 1.4142 1.3194 1.3969 1.0219 1.5595 1.5389 1.5299 1.1067 1.5251 1.1017 1.109 1.4186 1.4184 1.5074 1.1012 1.1074 1.1069 1.4126 1.0977 1.413 1.096 1.414 1.0958 1.4136 1.0958 1.0956 -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 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 3 2 2 8 5 5 5 6 6 7 4 4 4 8 8 16 4 4 10 2 2 4 1 1 3 7 7 7 18 18 19 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 23 23 6 7 15 7 15 15 8 16 17 16 17 17 10 11 11 4 9 9 3 5 5 18 19 20 19 20 20 12 21 21 13 22 22 14 24 24 14 25 25 13 26 26 117.0902 127.6187 113.839 118.2456 112.3007 110.0728 107.4853 111.8105 106.9668 107.9672 113.4074 111.3686 109.4963 108.3189 106.5736 107.3981 119.2767 121.9706 118.7193 123.5218 117.3659 119.0863 121.3357 124.7527 113.8096 110.4501 111.0321 110.4716 108.7104 109.114 106.97 120.8409 119.5101 119.649 120.5234 119.9341 119.541 120.0383 119.8753 120.086 120.3493 119.6809 119.9698 119.5279 120.2128 120.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 7 7 3 3 2 2 23 23 6 6 6 7 7 7 15 15 15 5 5 7 7 15 15 5 5 6 6 15 15 4 4 16 16 17 17 4 4 11 11 4 4 10 10 2 2 2 4 4 4 6 6 21 21 6 6 22 22 10 10 24 24 11 11 25 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 23 4 9 1 5 1 5 8 16 17 8 16 17 8 16 17 10 11 10 11 10 11 2 9 2 9 2 9 1 3 1 3 1 3 12 21 12 21 13 22 13 22 18 19 20 18 19 20 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -14.9711 171.4582 -1.0199 -179.1459 -178.1447 -1.6506 -4.8215 171.6726 82.3443 -40.1454 -158.7744 -42.9246 -165.4143 75.9567 -160.2757 77.2346 -41.3944 91.3709 -86.5014 -144.3174 37.8103 -26.3174 155.8103 29.1679 -152.7365 -96.3803 81.7153 146.2193 -35.6851 -152.4722 31.1726 -28.3085 155.3363 86.979 -89.3763 -177.6684 2.4237 0.2735 -179.6345 177.5858 -2.8587 -0.298 179.2575 3.1614 -117.5143 123.9747 -175.0509 64.2734 -54.2376 -0.0408 -179.8246 179.867 0.0832 0.0911 -179.8686 -179.4661 0.5742 -0.1706 -179.9898 179.6127 -0.2065 0.1458 179.965 -179.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544998 0.000000 2.263339 1.372654 0.000000 3.705986 2.507329 2.850201 0.000000 2.419570 2.891648 2.486551 1.540543 0.000000 4.353108 3.409641 3.704417 1.516082 2.521806 0.000000 4.047006 1.305279 2.314081 1.522631 2.535883 2.483377 0.000000 1.215606 2.475972 1.414203 2.576975 1.509326 3.399256 2.840979 0.000000 5.537701 2.403688 3.677847 2.571487 3.885377 3.192470 1.493003 4.331941 0.000000 5.587563 4.670323 5.071176 2.521924 3.561517 1.402396 3.566914 4.680497 3.854977 0.000000 4.203912 3.541792 3.617909 2.538787 3.134163 1.402742 3.048392 3.449774 3.865164 2.425194 0.000000 6.489958 5.730405 6.081792 3.810227 4.732969 2.425984 4.726777 5.702540 4.922043 1.398098 2.796873 0.000000 5.347269 4.856048 4.937572 3.820388 4.420126 2.425293 4.348702 4.746210 4.929104 2.796414 1.397015 2.419622 0.000000 6.390910 5.810224 6.029791 4.319765 5.084935 2.803753 5.046462 5.732723 5.382561 2.423909 2.424105 1.397925 1.398888 0.000000 4.526785 3.287257 3.763983 1.122912 2.157828 2.161008 2.152468 3.438734 2.707003 2.578688 3.449377 3.975414 4.586071 4.797723 0.000000 2.635015 3.869233 3.342782 2.189206 1.114475 2.575154 3.451619 2.142380 4.731346 3.396633 3.083208 4.388610 4.150501 4.704201 2.701244 0.000000 2.847009 3.417689 3.058930 2.188516 1.112516 3.407015 3.066187 2.128377 4.272973 4.235917 4.204206 5.500360 5.475066 6.025118 2.303612 1.762829 0.000000 6.005049 2.533857 3.904903 3.521176 4.691312 4.099007 2.165652 4.848194 1.102893 4.839247 4.515975 5.793931 5.526542 6.096180 3.767546 5.599175 5.084427 0.000000 6.019909 3.100360 4.301278 2.914377 4.165149 3.757621 2.151954 4.812652 1.098796 4.195957 4.682505 5.369961 5.756388 6.052229 2.621868 5.032005 4.284253 1.769985 0.000000 6.059229 3.168893 4.346330 2.804357 4.289216 2.887314 2.147815 4.872001 1.101035 3.272619 3.532798 4.147632 4.354619 4.620736 2.923687 4.940435 4.817023 1.772816 1.780425 0.000000 6.046411 5.044077 5.528196 2.726422 3.782458 2.166716 3.822726 5.096657 3.934882 1.088167 3.414982 2.154006 3.884547 3.406252 2.307944 3.687201 4.190423 4.995416 3.982442 3.431003 0.000000 3.524184 2.983043 2.835669 2.751163 3.033099 2.166302 2.910602 2.852807 3.947362 3.415179 1.089864 3.886721 2.156633 3.409514 3.828307 3.159233 4.131257 4.417651 4.848410 3.858929 4.319996 0.000000 2.527210 2.019925 1.026694 3.870713 3.434569 4.636802 3.194585 2.129642 4.421951 6.024283 4.353619 6.959684 5.579277 6.774871 4.781275 4.213456 3.936134 4.434837 5.079731 5.118748 6.529982 3.424389 0.000000 7.474024 6.705715 7.107729 4.678266 5.614350 3.411664 5.625895 6.691090 5.663149 2.157388 3.885882 1.089009 3.407212 2.159152 4.641963 5.223030 6.274620 6.552112 5.979413 4.824146 2.476228 4.975730 8.008988 0.000000 5.638086 5.337930 5.298987 4.693691 5.141102 3.411437 5.054509 5.195047 5.674543 3.885923 2.156606 3.407501 1.089509 2.160392 5.555453 4.864960 6.235885 6.127479 6.588973 5.139012 4.974055 2.479281 5.773664 4.307944 0.000000 7.319060 6.825411 7.026872 5.408145 6.136533 3.892140 6.098898 6.735397 6.364316 3.410415 3.409921 2.160196 2.160368 1.088387 5.863352 5.689982 7.079565 7.022165 7.043539 5.535948 4.303965 4.306740 7.720133 2.488637 2.488716 0.000000 1.1402071 0.5146283 0.4355115 -9.93194 -9.92213 -9.92084 -9.91063 -9.91013 -9.91004 -9.90910 -9.90858 -9.89357 -0.98879 -0.93513 -0.80120 -0.77709 -0.74443 -0.68766 -0.68418 -0.66384 -0.61405 -0.58027 -0.55760 -0.54076 -0.50860 -0.48040 -0.46132 -0.44066 -0.42273 -0.41236 -0.39692 -0.38921 -0.38826 -0.38115 -0.37393 -0.36369 -0.35307 -0.33994 -0.33504 -0.32456 -0.31756 -0.30732 -0.29678 -0.25245 -0.23680 -0.22776 -0.20450 -0.19967 -0.06549 -0.04531 -0.03660 0.00232 0.06596 0.07749 0.08850 0.09426 0.09526 0.11307 0.12041 0.12696 0.13388 0.13732 0.14508 0.14992 0.15477 0.15706 0.16578 0.18588 0.19035 0.20847 0.21503 0.21955 0.22687 0.23807 0.24561 0.25595 0.26285 0.27944 0.28532 0.29182 0.29536 0.32156 0.33023 0.33706 0.34368 0.34707 0.36083 0.36562 0.37501 0.38215 0.39541 0.39629 0.40409 0.41945 0.42422 0.43334 0.44390 0.46318 0.47481 0.47777 0.48665 0.49844 0.50866 0.52573 0.54402 0.55138 0.55418 0.55904 0.58297 0.61053 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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|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 -18.74596 -14.05435 -14.03357 -10.01051 -9.94803 -9.93194 -9.92213 -9.92084 -9.91063 -9.91013 -9.91004 -9.90910 -9.90858 -9.89357 -0.98879 -0.93513 -0.80120 -0.77709 -0.74443 -0.68766 -0.68418 -0.66384 -0.61405 -0.58027 -0.55760 -0.54076 -0.50860 -0.48040 -0.46132 -0.44066 -0.42273 -0.41236 -0.39692 -0.38921 -0.38826 -0.38115 -0.37393 -0.36369 -0.35307 -0.33994 -0.33504 -0.32456 -0.31756 -0.30732 -0.29678 -0.25245 -0.23680 -0.22776 -0.20450 -0.19967 -0.06549 -0.04531 -0.03660 0.00232 0.06596 0.07749 0.08850 0.09426 0.09526 0.11307 0.12041 0.12696 0.13388 0.13732 0.14508 0.14992 0.15477 0.15706 0.16578 0.18588 0.19035 0.20847 0.21503 0.21955 0.22687 0.23807 0.24561 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0.26236 0.50886 0.24559 0.52045 0.23942 0.51868 0.23344 0.48639 0.17312 0.51932 0.24916 0.51857 0.24885 0.51893 0.24563 2.2936 2.0571 -1.7409 3.5388 -81.4797 -92.8017 -73.6892 -5.6549 1.7607 -1.4978 1.1771 -10.1448 8.9677 -5.6549 1.7607 -1.4978 43.2422 15.1716 0.5625 24.5064 5.6016 3.4988 -0.6654 -8.2389 -12.2127 -7.9363 -2103.6774 -916.8499 -453.2427 -68.8431 2.4550 -86.9452 81.3913 21.9153 48.7272 -639.2643 -397.2435 -233.6466 15.6310 38.6052 -7.7991 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653454 0.000000 2.320429 1.414217 0.000000 3.737615 2.512220 2.808519 0.000000 2.473852 2.889164 2.448919 1.559514 0.000000 4.265045 3.407537 3.584597 1.538859 2.573230 0.000000 4.140635 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3.440926 3.791872 3.915503 4.458123 3.967057 4.551913 3.455396 4.347487 0.000000 2.545377 2.052420 1.021882 3.821783 3.387269 4.485118 3.212604 2.084875 4.465172 5.837897 4.205025 6.743884 5.389840 6.557590 4.791048 4.187424 3.788896 4.456934 5.155669 5.134899 6.355897 3.356107 0.000000 6.974205 6.852711 6.937324 4.728662 5.453730 3.451659 5.889091 6.376919 6.281551 2.176763 3.920304 1.095804 3.438082 2.180313 4.697281 4.947753 6.253645 7.229451 6.599664 5.605401 2.501433 5.016182 7.781523 0.000000 5.811821 5.242924 5.211857 4.759625 5.441929 3.447696 5.021116 5.316787 5.618767 3.913623 2.175035 3.437339 1.095775 2.178695 5.545177 5.451738 6.518673 6.030168 6.548523 5.076842 5.011284 2.496001 5.596881 4.345963 0.000000 7.074524 6.880072 6.881202 5.481123 6.210550 3.943285 6.250458 6.597783 6.709305 3.442293 3.445437 2.181501 2.181649 1.095596 5.894564 5.868504 7.232094 7.401580 7.381081 5.969597 4.346113 4.344897 7.491325 2.514671 2.513109 0.000000 1.0478126 0.5185661 0.4416580 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= 163 163 163 163 163 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 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= 5561 LenP2D= 19328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.64D-04 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.007606170218 -609.957322359744 0.050283810474 -610.184224705575 -0.226902345831 -610.212276345880 -0.028051640305 -610.270211267677 -0.057934921797 -610.272402381464 -0.002191113787 -610.272723513809 -0.000321132345 -610.272787977788 -0.000064463979 -610.272793799408 -0.000005821620 -610.272731404233 0.000062395175 -610.272731355830 0.000000048403 -610.272731631879 -0.000000276048 -610.272731702959 -0.000000071081 -610.272731725888 -0.000000022929 -610.272731727726 -0.000000001838 -610.272731727767 -0.000000000041 -610.272731727782 -0.000000000016 -610.272731727765 0.000000000017 -610.272731728 18 6.078537836287e+02 -3.138343025676e+03 1.061576806616e+03 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= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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. 9.02385287e-01 8.09330471e-01 -6.84918491e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023007531 -0.067041078 0.015279253 -0.002962957 0.023197195 0.007215393 0.002635822 -0.012539800 -0.006031887 -0.003000181 0.002817139 -0.010570015 0.001857380 -0.008547388 -0.012437652 -0.004756265 0.004692487 -0.009261410 0.001022762 0.002153138 -0.006741381 0.008176138 0.051481279 0.001642355 -0.000031370 0.011399895 0.005519316 0.001627355 0.000706017 -0.003459567 -0.005161707 -0.001104134 0.005430344 0.009145699 0.001116220 -0.006379540 0.000164148 -0.003152965 0.010086513 0.009785026 -0.001546647 0.003938653 0.002121757 -0.001227882 0.010140345 -0.005489713 0.003966098 0.002758466 -0.001498839 0.001108283 0.004146982 -0.001991690 -0.003001126 0.001092692 0.000614727 0.000785020 -0.006308217 0.003962680 -0.000509776 -0.002034350 -0.001880743 0.001696919 -0.005244143 -0.003232798 -0.000163352 0.002847770 0.002766663 -0.005018289 -0.004911390 0.004002852 0.000545587 -0.002573259 0.000560369 -0.001133773 0.004068367 0.004570418 -0.000679067 0.001786363 0.067041078 0.011510913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.282037778529 -610.282560726200 -0.000522947671 -610.282557218434 0.000003507765 -610.282562721425 -0.000005502991 -610.282622174159 -0.000059452733 -610.282621544259 0.000000629900 -610.282622464843 -0.000000920584 -610.282622502070 -0.000000037227 -610.282622549377 -0.000000047306 -610.282622550370 -0.000000000993 -610.282622550454 -0.000000000084 -610.282622550473 -0.000000000019 -610.282622550 12 6.072495388758e+02 -3.122039318705e+03 1.053798243940e+03 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= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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 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 -18.743359 -14.057679 -14.044094 -10.010018 -9.958134 -9.937862 -9.928031 -9.921386 -9.915013 -9.914700 -9.913625 -9.913279 -9.911927 -9.903126 -0.964096 -0.919626 -0.795075 -0.779167 -0.742382 -0.682624 -0.681370 -0.667251 -0.614042 -0.577833 -0.553911 -0.540373 -0.506251 -0.477148 -0.454264 -0.437600 -0.422141 -0.409951 -0.393953 -0.389347 -0.386334 -0.379024 -0.371478 -0.365409 -0.352222 -0.342374 -0.336716 -0.322465 -0.313374 -0.307472 -0.293207 -0.252662 -0.234439 -0.228103 -0.209622 -0.202649 -0.069197 -0.047280 -0.044383 -0.008749 0.065073 0.074957 0.082643 0.090397 0.098555 0.109007 0.116093 0.123014 0.125340 0.133226 0.142634 0.144362 0.153511 0.158023 0.163755 0.178183 0.183722 0.197250 0.202877 0.209371 0.224172 0.227351 0.244847 0.260289 0.263299 0.272468 0.278465 0.287534 0.301209 0.313382 0.323176 0.330595 0.335347 0.343576 0.346436 0.356385 0.368375 0.381638 0.383781 0.395750 0.396331 0.401635 0.413601 0.433534 0.443927 0.447932 0.454757 0.473823 0.477279 0.491451 0.504409 0.514860 0.528547 0.534071 0.546528 0.561732 0.574605 0.610759 0.614866 0.635489 0.644208 0.650567 0.673873 0.701581 0.714864 0.723745 0.768418 0.820344 0.832876 0.845431 0.850660 0.882303 0.891667 0.906400 0.915837 0.932012 0.973475 0.982005 1.011329 1.023318 1.045046 1.085865 1.103510 1.117910 1.136035 1.144029 1.172757 1.203059 1.262180 1.316580 1.355535 1.365843 1.398025 1.420950 1.501037 1.689415 22.299105 22.417340 22.504231 22.538055 22.550371 22.605750 22.634299 22.654013 22.671791 22.690407 22.773111 31.441736 31.503475 41.552507 29.117528 22.045445 22.047371 15.957680 15.955274 15.956633 15.955523 15.955375 15.955263 15.955402 15.955678 15.956201 15.954462 15.955478 2.276211 2.302214 1.605460 1.842310 1.599208 1.608486 1.613064 1.526637 1.580652 1.615858 1.466451 1.491515 1.512183 1.024614 1.359170 1.154378 1.447154 1.280043 1.173547 1.547419 1.233387 1.257109 1.655218 1.240911 1.340139 1.638403 1.219435 1.220979 1.447527 1.390900 1.687698 1.933131 1.143477 1.282912 1.939447 2.244208 1.857710 1.379157 1.474239 2.145611 1.774733 1.326447 1.513603 1.267265 1.189485 1.657808 1.261250 1.768994 1.181567 1.174068 1.215212 1.253424 1.289101 1.180459 1.190504 1.313419 1.344640 1.254114 1.503092 1.265596 1.263012 1.706294 1.206604 1.371157 1.317272 1.430427 1.690222 1.379227 1.393422 1.489408 1.486286 2.049745 1.929816 1.839391 1.791446 1.609774 1.510219 2.162781 2.147453 1.663730 1.799849 1.866211 1.800726 1.882614 2.362150 2.063452 2.038529 2.447876 2.050360 2.757493 2.257472 2.350537 2.650287 2.215779 1.870901 2.088306 2.291185 1.879483 3.093753 2.291286 2.052025 2.019325 2.166502 2.350931 2.530829 2.421310 2.494775 2.480700 2.387360 2.640679 2.838038 2.874041 2.826738 2.955575 2.955195 2.892469 2.993893 2.803797 3.012712 2.941162 3.025968 2.627970 2.708204 2.683310 2.649864 2.732796 2.573595 2.580544 2.656483 2.911372 2.847789 3.096843 3.564040 3.921255 2.963911 5.129879 57.411494 57.407040 57.414658 57.409497 57.406519 57.395472 57.379903 57.395669 57.391702 57.395968 57.382922 80.081260 80.057724 105.843965 6.072495388758D+02 PT1724.100S 2017-11-23T15:39:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.204876 0.008730 -0.424529 -0.351205 -0.536577 0.512182 0.133524 0.185255 -0.791300 -0.465991 -0.366434 -0.219276 -0.235596 -0.249854 0.228928 0.266210 0.257239 0.253009 0.226975 0.245544 0.240126 0.247878 0.340494 0.231518 0.232584 0.235442 0.00000 -9.93786 -9.92803 -9.92139 -9.91501 -9.91470 -9.91363 -9.91328 -9.91193 -9.90313 -0.96410 -0.91963 -0.79507 -0.77917 -0.74238 -0.68262 -0.68137 -0.66725 -0.61404 -0.57783 -0.55391 -0.54037 -0.50625 -0.47715 -0.45426 -0.43760 -0.42214 -0.40995 -0.39395 -0.38935 -0.38633 -0.37902 -0.37148 -0.36541 -0.35222 -0.34237 -0.33672 -0.32247 -0.31337 -0.30747 -0.29321 -0.25266 -0.23444 -0.22810 -0.20962 -0.20265 -0.06920 -0.04728 -0.04438 -0.00875 0.06507 0.07496 0.08264 0.09040 0.09856 0.10901 0.11609 0.12301 0.12534 0.13323 0.14263 0.14436 0.15351 0.15802 0.16375 0.17818 0.18372 0.19725 0.20288 0.20937 0.22417 0.22735 0.24485 0.26029 0.26330 0.27247 0.27847 0.28753 0.30121 0.31338 0.32318 0.33060 0.33535 0.34358 0.34644 0.35638 0.36837 0.38164 0.38378 0.39575 0.39633 0.40163 0.41360 0.43353 0.44393 0.44793 0.45476 0.47382 0.47728 0.49145 0.50441 0.51486 0.52855 0.53407 0.54653 0.56173 0.57461 0.61076 0.61487 0.63549 0.64421 0.65057 0.67387 0.70158 0.71486 0.72374 0.76842 0.82034 0.83288 0.84543 0.85066 0.88230 0.89167 0.90640 0.91584 0.93201 0.97348 0.98200 1.01133 1.02332 1.04505 1.08586 1.10351 1.11791 1.13603 1.14403 1.17276 1.20306 1.26218 1.31658 1.35554 1.36584 1.39802 1.42095 1.50104 1.68941 22.29910 22.41734 22.50423 22.53806 22.55037 22.60575 22.63430 22.65401 22.67179 22.69041 22.77311 31.44174 31.50347 41.55251 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|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 -18.74336 -14.05768 -14.04409 -10.01002 -9.95813 -9.93786 -9.92803 -9.92139 -9.91501 -9.91470 -9.91363 -9.91328 -9.91193 -9.90313 -0.96410 -0.91963 -0.79507 -0.77917 -0.74238 -0.68262 -0.68137 -0.66725 -0.61404 -0.57783 -0.55391 -0.54037 -0.50625 -0.47715 -0.45426 -0.43760 -0.42214 -0.40995 -0.39395 -0.38935 -0.38633 -0.37902 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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 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 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 1.13254 0.85916 0.97647 0.85261 1.08562 1.05516 1.22997 0.38147 0.24488 0.42501 1.16000 0.83003 0.90634 0.78541 0.97199 0.87491 0.99388 0.22402 0.04852 0.22367 1.15924 0.83107 0.83380 0.72963 1.12425 0.90186 1.05381 0.39493 0.09296 0.29236 1.17427 0.81401 0.71762 0.66127 0.86844 0.86599 0.91149 0.06167 0.06022 0.19760 1.17425 0.81416 0.72597 0.65288 0.90379 0.89662 0.88669 0.19293 0.13047 0.13862 1.17442 0.81395 0.75453 0.40289 0.88268 0.77415 0.91660 -0.12689 0.20248 -0.26739 1.17444 0.81401 0.76511 0.38118 0.80509 0.91693 0.81099 0.11565 -0.05178 0.11437 1.17457 0.81413 0.79349 0.24078 0.77156 0.84477 0.85554 0.15417 0.01947 0.13259 1.17419 0.81431 0.72485 0.72175 0.93632 0.86608 0.93453 0.22840 0.14521 0.23738 1.17439 0.81405 0.75166 0.55284 0.90826 0.77262 0.93161 0.06394 0.24775 0.21108 1.17438 0.81400 0.75197 0.56196 0.92722 0.76780 0.91992 0.12191 0.23110 0.10205 1.17442 0.81414 0.75559 0.52517 0.92018 0.75978 0.92306 0.10376 0.23464 0.01415 1.17442 0.81412 0.75602 0.52638 0.90482 0.75753 0.94070 -0.02381 0.23266 0.14195 1.17442 0.81416 0.75559 0.53801 0.92662 0.76201 0.91332 0.12288 0.23885 -0.00335 0.51332 0.26218 0.50683 0.22774 0.50659 0.24245 0.50638 0.24064 0.50678 0.26435 0.50561 0.25139 0.51641 0.25251 0.51511 0.23380 0.48937 0.17184 0.51591 0.25604 0.51564 0.25578 0.51556 0.25300 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 C C C C C C C C C C C H H H H H H H H H H H H -0.242895 -0.018780 -0.413918 -0.332571 -0.516366 0.472567 0.154009 0.198929 -0.783014 -0.428213 -0.372325 -0.224877 -0.224793 -0.242517 0.224495 0.265430 0.250961 0.252982 0.228866 0.242997 0.231080 0.251089 0.338787 0.228052 0.228582 0.231439 0.00000 8.36775665e-01 1.14000184e+00 -6.44815536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1269 2.8976 -1.6390 3.9504 -80.9507 -94.1479 -72.7250 -7.4043 1.4536 -0.8607 1.6571 -11.5400 9.8829 -7.4043 1.4536 -0.8607 34.1868 34.4683 3.4936 20.2700 -4.3906 4.3927 -0.9206 -7.4028 -10.2174 1.4351 -2061.6446 -996.6770 -478.5821 -36.5248 -20.2928 -58.8535 37.7968 -7.3307 17.5601 -623.8950 -391.5418 -248.8257 -0.6895 16.5433 9.4448 0 -610.2826226 8.98E-9 3.619E-5 1.2320351,-8.5796952,7.3476601,-5.5049275,1.0807416,-0.6399458 C01 [X(C11H12N2O1)] 0.8367757 1.1400018 -0.6448155 @ 0.000011476 0.000000672 0.000002164 0.000016166 0.000177217 -0.000007087 -0.000018865 -0.000190022 0.000032383 -0.000056995 -0.000001799 -0.000033074 0.000005001 0.000010438 0.000079206 0.000023641 -0.000033528 0.000054451 0.000034297 -0.000021814 0.000004491 -0.000005824 0.000063410 -0.000047409 -0.000023097 -0.000042953 -0.000017696 -0.000012844 -0.000002432 -0.000022500 -0.000007895 0.000022594 -0.000012065 0.000012548 0.000001333 -0.000000421 0.000006793 0.000001572 -0.000020602 -0.000004876 -0.000017598 0.000000536 0.000004455 -0.000008684 0.000000449 -0.000005924 -0.000017565 0.000001101 0.000003656 -0.000001013 -0.000006925 0.000011654 0.000014955 -0.000007730 -0.000004451 0.000008542 -0.000003817 -0.000002741 -0.000004174 -0.000003073 0.000003796 -0.000007660 0.000005923 0.000017949 -0.000000831 -0.000002931 0.000002608 0.000049135 0.000006413 -0.000009392 -0.000012911 -0.000001947 0.000004043 0.000009584 -0.000000501 -0.000005182 0.000003531 0.000000663 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000215645 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4920.inp" -scrdir="/scratch/" chk=000215645-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 000215645 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000221 0.000075 0.042717 0.011744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.765895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.7088957659 164 384 164 50 50 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653454 0.000000 2.320429 1.414217 0.000000 3.737615 2.512220 2.808519 0.000000 2.473852 2.889165 2.448920 1.559513 0.000000 4.265046 3.407537 3.584598 1.538859 2.573230 0.000000 4.140636 1.319448 2.332480 1.529929 2.531905 2.541304 0.000000 1.263710 2.522519 1.396908 2.578286 1.525058 3.318682 2.883911 0.000000 5.644656 2.416961 3.715424 2.618234 3.890997 3.356822 1.507398 4.387140 0.000000 5.231392 4.773113 4.921207 2.552578 3.416957 1.418605 3.774886 4.429054 4.338280 0.000000 4.364618 3.442716 3.529796 2.586763 3.409069 1.418392 2.989102 3.560284 3.792701 2.440905 0.000000 6.104822 5.837386 5.922242 3.861214 4.647526 2.462215 4.941587 5.454622 5.421917 1.412595 2.824522 0.000000 5.378187 4.808371 4.825708 3.881824 4.639856 2.458526 4.368627 4.773698 4.994421 2.817859 1.413030 2.442982 0.000000 6.170961 5.856030 5.886329 4.385622 5.155057 2.847688 5.185495 5.601684 5.702589 2.448395 2.452264 1.414022 1.413640 0.000000 4.593165 3.317127 3.773085 1.106738 2.166593 2.141718 2.147133 3.477629 2.715174 2.614271 3.423314 4.013910 4.580916 4.821320 0.000000 2.641343 3.911728 3.329748 2.213134 1.101727 2.706100 3.485923 2.143782 4.779796 3.159853 3.598996 4.262930 4.596149 4.876999 2.635977 0.000000 2.941813 3.237523 2.918785 2.194658 1.109042 3.494745 2.907681 2.126189 4.100605 4.216059 4.437557 5.532853 5.702138 6.168026 2.380961 1.781705 0.000000 6.080368 2.503315 3.915245 3.542420 4.657148 4.244826 2.155185 4.865383 1.101196 5.326646 4.408129 6.327519 5.574593 6.438225 3.767724 5.624228 4.831581 0.000000 6.112375 3.141276 4.356870 2.944697 4.118964 3.906041 2.167239 4.856437 1.107446 4.667881 4.626209 5.858505 5.824279 6.360993 2.634710 4.981343 4.067790 1.794847 0.000000 6.173357 3.172040 4.367986 2.864060 4.347360 3.096057 2.159781 4.939106 1.106918 3.885302 3.452267 4.786833 4.440742 5.027783 2.904792 5.070234 4.733293 1.798938 1.779686 0.000000 5.578452 5.195164 5.378596 2.739733 3.489273 2.179761 4.085674 4.767577 4.555350 1.097670 3.436633 2.175864 3.915517 3.440607 2.374724 3.159074 4.046941 5.624961 4.623717 4.194950 0.000000 4.048880 2.752019 2.837688 2.803293 3.485035 2.182741 2.695408 3.231418 3.587882 3.437893 1.095957 3.920405 2.173674 3.440926 3.791872 3.915504 4.458124 3.967057 4.551913 3.455396 4.347487 0.000000 2.545377 2.052420 1.021881 3.821783 3.387269 4.485118 3.212603 2.084874 4.465171 5.837896 4.205025 6.743884 5.389840 6.557590 4.791047 4.187424 3.788896 4.456934 5.155668 5.134899 6.355896 3.356107 0.000000 6.974205 6.852711 6.937325 4.728663 5.453729 3.451659 5.889091 6.376920 6.281552 2.176764 3.920304 1.095804 3.438083 2.180313 4.697281 4.947754 6.253645 7.229451 6.599665 5.605401 2.501434 5.016182 7.781523 0.000000 5.811822 5.242924 5.211858 4.759625 5.441929 3.447696 5.021115 5.316787 5.618767 3.913622 2.175035 3.437339 1.095774 2.178695 5.545177 5.451738 6.518673 6.030168 6.548523 5.076841 5.011283 2.496001 5.596881 4.345963 0.000000 7.074524 6.880072 6.881202 5.481123 6.210549 3.943284 6.250458 6.597783 6.709305 3.442293 3.445436 2.181501 2.181649 1.095596 5.894564 5.868505 7.232094 7.401580 7.381081 5.969597 4.346113 4.344897 7.491325 2.514671 2.513108 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,7,6,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.2,14.1/rA:26O1N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s2s4;s1s3s5;s7;s6;s6;s10;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0478126 0.5185660 0.4416580 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= 5561 LenP2D= 19328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.64D-04 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.023887352100 -609.907079290859 0.116808061241 -610.189041217088 -0.281961926229 -610.233193532899 -0.044152315811 -610.278699073664 -0.045505540764 -610.282170825456 -0.003471751792 -610.282578079937 -0.000407254481 -610.282613953335 -0.000035873398 -610.282618350089 -0.000004396754 -610.282553409070 0.000064941019 -610.282552918624 0.000000490446 -610.282553708904 -0.000000790280 -610.282553728590 -0.000000019686 -610.282553766158 -0.000000037568 -610.282553768507 -0.000000002349 -610.282553768685 -0.000000000178 -610.282553768724 -0.000000000038 -610.282553768733 -0.000000000010 -610.282553769 18 6.072499603446e+02 -3.122039906576e+03 1.053798496697e+03 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= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 7.04D-15 1.23D-09 XBig12= 2.47D+02 9.35D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.14D+02 1.92D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 3.95D-01 6.77D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.21D-04 1.14D-03. 52 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 4.46D-08 2.88D-05. 5 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 3.81D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 8.50D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.071 -1.531 117.923 -5.850 6.305 118.619 260.715 -9.203 226.844 -26.445 23.433 245.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.600S 2017-11-23T15:47:43.000+01:00 -18.74336 -14.05768 -14.04408 -10.01002 -9.95812 -9.93785 -9.92802 -9.92138 -9.91501 -9.91469 -9.91362 -9.91327 -9.91192 -9.90312 -0.96410 -0.91962 -0.79507 -0.77917 -0.74238 -0.68262 -0.68137 -0.66725 -0.61404 -0.57783 -0.55391 -0.54037 -0.50625 -0.47714 -0.45426 -0.43760 -0.42213 -0.40995 -0.39395 -0.38934 -0.38633 -0.37902 -0.37148 -0.36541 -0.35222 -0.34237 -0.33671 -0.32246 -0.31337 -0.30747 -0.29321 -0.25266 -0.23444 -0.22810 -0.20962 -0.20265 -0.06919 -0.04727 -0.04438 -0.00875 0.06508 0.07498 0.08265 0.09040 0.09857 0.10901 0.11610 0.12302 0.12535 0.13323 0.14264 0.14437 0.15353 0.15803 0.16376 0.17819 0.18373 0.19726 0.20288 0.20938 0.22420 0.22735 0.24486 0.26033 0.26331 0.27248 0.27848 0.28755 0.30128 0.31339 0.32323 0.33060 0.33537 0.34360 0.34645 0.35640 0.36839 0.38166 0.38378 0.39578 0.39635 0.40168 0.41362 0.43355 0.44393 0.44796 0.45476 0.47383 0.47731 0.49146 0.50445 0.51488 0.52856 0.53408 0.54653 0.56174 0.57465 0.61076 0.61487 0.63549 0.64420 0.65056 0.67392 0.70159 0.71487 0.72373 0.76841 0.82035 0.83290 0.84548 0.85067 0.88229 0.89166 0.90641 0.91585 0.93202 0.97349 0.98201 1.01135 1.02332 1.04503 1.08588 1.10353 1.11791 1.13605 1.14400 1.17277 1.20306 1.26219 1.31656 1.35555 1.36585 1.39802 1.42096 1.50105 1.68941 22.29911 22.41734 22.50424 22.53806 22.55038 22.60576 22.63431 22.65402 22.67180 22.69042 22.77312 31.44174 31.50349 41.55250 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 C C C C C C C C C C C H H H H H H H H H H H H -0.242889 -0.018892 -0.413989 -0.332085 -0.516756 0.472451 0.154100 0.199024 -0.783002 -0.428239 -0.372359 -0.224864 -0.224735 -0.242560 0.224458 0.265497 0.251014 0.252963 0.228840 0.242988 0.231094 0.251085 0.338812 0.228046 0.228553 0.231443 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 O N N C C C C C C C C C C C -0.242889 -0.018892 -0.075176 -0.107627 -0.000244 0.472451 0.154100 0.199024 -0.058210 -0.197145 -0.121274 0.003182 0.003818 -0.011116 0.00000 -8.20193487e-01 1.23293761e+00 4.71452588e-01 1.49071235e+02 -1.53093123e+00 1.17923474e+02 -5.84950245e+00 6.30493492e+00 1.18618783e+02 -19.0981 -10.1284 -4.6119 0.0000 0.0003 0.0005 22.4673 54.0564 95.9251 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 21.8132 54.0395 95.9108 109.9334 164.0858 172.0056 244.3330 272.1055 317.4582 362.1311 401.9596 434.6996 444.4671 462.5642 489.3205 544.6886 605.9882 617.7412 638.4198 691.9776 703.7415 738.1247 751.5612 775.6045 791.6724 851.2038 904.5479 921.0064 945.9500 975.5493 978.8694 990.6513 996.8369 1026.3020 1028.6451 1046.4485 1084.8357 1116.9921 1160.8931 1173.6845 1184.1126 1192.7590 1217.6143 1245.9988 1291.5318 1300.5924 1339.1504 1349.2593 1382.4193 1390.9578 1403.2738 1438.6393 1442.1896 1455.8223 1458.8773 1481.6974 1592.0424 1607.9562 1612.4547 1632.8981 2972.2005 2984.7895 3006.7707 3045.7242 3091.8007 3113.3415 3113.6346 3126.8380 3138.0801 3148.6399 3165.0780 3553.5086 3.9393 5.5187 5.1061 3.8396 3.5687 1.0642 3.5988 2.9262 3.5410 5.3609 2.7969 4.0767 4.6886 5.5192 3.7545 3.3118 4.1475 5.5891 4.7620 1.3053 1.7826 3.3383 4.4297 2.2245 3.7060 1.2490 2.6369 1.5954 2.2335 1.3925 2.6334 5.8322 1.3337 1.5301 2.1949 1.8879 1.6391 3.7739 1.6132 1.0552 1.8730 1.1209 1.3783 2.5613 1.8180 2.7795 1.3292 1.8845 6.7744 1.2658 1.4291 1.1985 1.8230 1.0782 1.0507 2.2219 6.1028 5.9675 6.3574 6.0898 1.0385 1.0684 1.0827 1.0966 1.0946 1.0911 1.0946 1.0859 1.0912 1.0958 1.1015 1.0784 0.0011 0.0095 0.0277 0.0273 0.0566 0.0186 0.1266 0.1277 0.2103 0.4142 0.2663 0.4539 0.5457 0.6958 0.5296 0.5789 0.8974 1.2566 1.1435 0.3682 0.5201 1.0716 1.4742 0.7884 1.3685 0.5332 1.2712 0.7973 1.1776 0.7808 1.4867 3.3723 0.7808 0.9495 1.3684 1.2180 1.1366 2.7742 1.2809 0.8564 1.5473 0.9396 1.2040 2.3428 1.7867 2.7701 1.4045 2.0213 7.6278 1.4429 1.6581 1.4615 2.2339 1.3464 1.3176 2.8740 9.1135 9.0905 9.7387 9.5668 5.4052 5.6079 5.7672 5.9937 6.1652 6.2314 6.2525 6.2553 6.3311 6.4009 6.5012 8.0231 0.3190 1.7774 0.3192 0.4564 1.7702 0.3300 1.7866 0.2801 1.4909 3.6327 0.0481 7.6440 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