Gaussian 09 GINC-KIMIK2034 CBGUSER 000290845 EM64L-G09RevD.01 11-Apr-2018 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 268.1827999999999 0 1 AuxInfo=1/0/N:15,20,18,19,16,21,14,13,12,17,6,9,11,8,7,10,4,5,1,2,3/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37O1O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s5s8;s1s4;s7;s8;s9;s9;s12;s10;s14s16;s13;s11;s17s19;s6;s6;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28879.inp" -scrdir="/scratch/" chk=000290845.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 000290845 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 11 5 5 6 7 11 10 8 22 23 9 12 10 13 14 15 17 20 16 24 19 25 18 26 27 28 29 18 30 21 31 32 21 33 34 35 36 37 1.2178 1.2207 1.214 1.4883 1.448 1.4168 1.489 1.5092 1.1141 1.1279 1.413 1.4047 1.4046 1.4044 1.404 1.4929 1.4019 1.4965 1.395 1.0953 1.3963 1.0906 1.3962 1.0893 1.0997 1.0999 1.0988 1.3986 1.0891 1.395 1.0923 1.0892 1.4002 1.0912 1.0986 1.1015 1.102 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 7 2 2 3 4 4 4 8 8 22 4 4 9 6 6 10 7 7 14 5 5 8 1 1 4 7 7 16 8 8 19 9 9 18 9 9 9 27 27 28 12 12 18 10 10 21 14 14 16 13 13 21 11 11 11 34 34 35 17 17 19 4 4 4 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 7 11 11 3 10 10 8 22 23 22 23 23 9 12 12 10 13 13 14 15 15 8 17 17 4 20 20 16 24 24 19 25 25 18 26 26 27 28 29 28 29 29 18 30 30 21 31 31 16 32 32 21 33 33 34 35 36 35 36 36 19 37 37 117.764 118.7327 122.402 125.5759 116.7428 117.6717 111.4413 110.033 108.0595 111.0578 110.1849 105.8723 121.1955 117.9958 120.8068 122.3852 119.6174 117.9973 118.3201 121.9682 119.7111 120.6738 117.5737 121.7518 118.8113 124.6834 116.4935 119.7729 119.9625 120.2642 120.7084 119.6331 119.6572 120.8882 119.5235 119.5882 110.9247 112.5065 112.2654 107.1236 107.0268 106.6638 119.982 119.8278 120.1901 119.2368 120.309 120.4541 120.2274 119.836 119.9366 120.426 119.7845 119.7886 112.7902 111.5891 110.0609 107.1912 107.8253 107.1382 119.8714 119.9539 120.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 11 11 11 6 6 11 11 6 6 7 7 2 2 3 3 4 4 22 22 23 23 4 4 12 12 4 4 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 7 14 14 14 5 5 8 8 1 1 1 4 4 4 7 7 24 24 8 8 25 25 9 9 26 26 12 12 30 30 10 10 31 31 13 13 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 8 22 23 8 22 23 9 12 9 12 1 20 1 20 8 17 8 17 10 13 10 13 10 13 14 15 14 15 16 24 16 24 5 17 5 17 19 25 19 25 18 26 18 26 27 28 29 27 28 29 21 31 21 31 34 35 36 34 35 36 18 30 18 30 21 33 21 33 16 32 16 32 14 32 14 32 19 37 19 37 17 37 17 37 49.4265 -74.2211 170.6228 -142.2763 94.0761 -21.0799 79.0456 -101.4492 -88.7935 90.7117 0.7133 179.5206 168.4397 -12.7529 -114.0043 65.7 67.0579 -113.2379 64.9975 -115.1083 -171.9384 7.9558 -54.9514 124.9429 -179.9058 -0.1959 0.6029 -179.6873 -179.8869 0.3319 -0.3796 179.8392 0.2562 -179.4355 -179.6397 0.6687 -179.7597 0.6532 0.1391 -179.448 -0.409 179.7003 179.8745 -0.0163 -86.2982 33.6778 154.0124 93.4077 -146.6163 -26.2817 179.2437 -0.8831 -1.0555 178.8177 -123.3744 115.8926 -2.9158 57.8964 -62.8366 178.355 -0.0494 -179.9607 179.7312 -0.1802 -0.5513 179.7918 179.0357 -0.6212 -0.0077 -179.9187 179.8829 -0.0281 0.2426 -179.8464 -179.8463 0.0646 0.6252 -179.617 -179.2479 0.51 0.1617 -179.5956 179.8186 0.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11537 LenP2D= 37755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.48D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00413 0.00561 0.00843 0.00971 0.01033 0.01398 0.01492 0.01564 0.01677 0.01804 0.02034 0.02074 0.02081 0.02087 0.02089 0.02107 0.02116 0.02119 0.02123 0.02126 0.02132 0.02137 0.02207 0.02387 0.03318 0.03851 0.05217 0.06427 0.07176 0.07211 0.07296 0.07360 0.07750 0.10234 0.13454 0.15580 0.15746 0.15923 0.15995 0.15999 0.15999 0.16000 0.16001 0.16012 0.16021 0.16024 0.16084 0.16091 0.16366 0.21970 0.21991 0.22283 0.22590 0.23081 0.23751 0.24398 0.24596 0.24714 0.24931 0.25034 0.25255 0.25597 0.26532 0.29967 0.30420 0.30792 0.31452 0.32197 0.32345 0.33081 0.33432 0.33494 0.33666 0.33698 0.33748 0.33820 0.33944 0.34136 0.34450 0.34561 0.34705 0.34758 0.34833 0.34900 0.34913 0.35113 0.36339 0.39138 0.41411 0.41604 0.41923 0.42511 0.44028 0.44995 0.45102 0.45696 0.45786 0.45889 0.46470 0.47547 0.53795 0.69633 0.96029 0.97579 RFO step: Lambda=-2.53433870D-08. 1 2 0.00133163 0.00000100 0.00000081 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39406 2.44943 2.43279 2.81153 2.74397 2.66381 2.80263 2.87346 2.09257 2.08875 2.69573 2.67573 2.68491 2.67687 2.68047 2.86935 2.66736 2.87914 2.66648 2.07033 2.66887 2.07132 2.66891 2.07279 2.09356 2.08596 2.08523 2.67063 2.06951 2.66216 2.06685 2.07050 2.67157 2.06939 2.08634 2.08710 2.07800 2.06820 2.07962 2.04970 2.13983 2.16585 2.04763 2.06938 1.97853 1.92313 1.83372 1.89033 1.95471 1.88108 2.09704 2.08143 2.10471 2.17003 2.08391 2.02871 2.05859 2.12643 2.09816 2.11359 2.02513 2.14441 2.11286 2.13281 2.03752 2.10308 2.08185 2.09825 2.12954 2.06714 2.08645 2.12166 2.07390 2.08760 1.94355 1.95357 1.93618 1.86899 1.86815 1.88972 2.08670 2.09281 2.10367 2.08244 2.07964 2.12107 2.09162 2.09317 2.09838 2.09640 2.09087 2.09582 1.95651 1.93387 1.88364 1.87298 1.91553 1.90087 2.08429 2.09406 2.10482 0.88880 -1.23282 3.02859 -2.42727 1.73430 -0.28748 1.33626 -1.80779 -1.62142 1.51772 0.01632 -3.12869 2.97697 -0.16804 -2.45132 0.70068 0.71646 -2.41473 1.01093 -2.09420 -3.13237 0.04569 -1.06033 2.11773 -3.14059 0.00609 0.00350 -3.13302 -3.14103 0.00060 -0.00191 3.13972 0.06499 -3.08774 -3.11202 0.01844 3.11938 -0.01086 0.01136 -3.11888 -0.00094 -3.13386 3.13566 0.00274 -1.51159 0.57993 2.69281 1.63520 -2.55647 -0.44358 3.09656 -0.03709 -0.03443 3.11511 -2.22889 1.96235 -0.11743 0.91617 -1.17578 3.02762 -0.00232 3.14138 3.13924 -0.00025 -0.02482 3.13214 3.10530 -0.02093 -0.00323 -3.13827 3.12962 -0.00542 0.00484 3.13986 -3.13887 -0.00385 0.02008 -3.12487 -3.12965 0.00858 0.00846 -3.12975 3.13465 -0.00356 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00003 0.00002 0.00003 0.00005 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-0.00090 -0.00024 -0.00023 -0.00014 -0.00013 -0.00018 -0.00034 -0.00025 -0.00041 -0.00202 -0.00186 -0.00201 -0.00185 0.00060 0.00039 0.00068 0.00047 0.00051 0.00030 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00004 -0.00003 -0.00019 -0.00036 0.00001 -0.00016 0.00025 0.00021 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00053 0.00053 0.00051 0.00055 0.00054 0.00053 0.00000 -0.00001 0.00016 0.00015 -0.00205 -0.00204 -0.00180 -0.00189 -0.00188 -0.00164 -0.00006 -0.00001 0.00002 0.00007 0.00006 -0.00004 0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00008 -0.00004 -0.00007 -0.00006 -0.00003 0.00004 0.00007 2.39401 2.44945 2.43283 2.81154 2.74390 2.66388 2.80260 2.87344 2.09259 2.08875 2.69573 2.67571 2.68493 2.67692 2.68045 2.86931 2.66745 2.87910 2.66646 2.07033 2.66879 2.07132 2.66890 2.07279 2.09356 2.08596 2.08523 2.67061 2.06950 2.66206 2.06684 2.07049 2.67159 2.06938 2.08629 2.08713 2.07801 2.06819 2.07976 2.04954 2.13985 2.16568 2.04771 2.06947 1.97857 1.92314 1.83377 1.89038 1.95472 1.88092 2.09714 2.08137 2.10468 2.17030 2.08370 2.02865 2.05859 2.12644 2.09815 2.11370 2.02506 2.14438 2.11283 2.13282 2.03753 2.10313 2.08180 2.09826 2.12961 2.06708 2.08643 2.12167 2.07388 2.08760 1.94355 1.95356 1.93616 1.86899 1.86817 1.88972 2.08668 2.09281 2.10369 2.08250 2.07950 2.12115 2.09161 2.09316 2.09839 2.09637 2.09089 2.09582 1.95671 1.93356 1.88372 1.87305 1.91560 1.90078 2.08429 2.09407 2.10483 0.88792 -1.23380 3.02776 -2.42823 1.73324 -0.28838 1.33601 -1.80803 -1.62156 1.51758 0.01614 -3.12903 2.97672 -0.16845 -2.45334 0.69882 0.71445 -2.41658 1.01153 -2.09381 -3.13170 0.04615 -1.05982 2.11803 -3.14059 0.00610 0.00348 -3.13301 -3.14100 0.00056 -0.00186 3.13969 0.06480 -3.08810 -3.11201 0.01828 3.11963 -0.01065 0.01141 -3.11888 -0.00094 -3.13385 3.13564 0.00273 -1.51106 0.58046 2.69333 1.63575 -2.55592 -0.44305 3.09655 -0.03710 -0.03427 3.11526 -2.23094 1.96031 -0.11923 0.91428 -1.17766 3.02599 -0.00237 3.14137 3.13926 -0.00018 -0.02476 3.13210 3.10540 -0.02093 -0.00324 -3.13828 3.12960 -0.00544 0.00488 3.13990 -3.13888 -0.00386 0.02003 -3.12495 -3.12969 0.00851 0.00841 -3.12978 3.13469 -0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.006062 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.647013e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 11 5 5 6 7 11 10 8 22 23 9 12 10 13 14 15 17 20 16 24 19 25 18 26 27 28 29 18 30 21 31 32 21 33 34 35 36 37 1.2669 1.2962 1.2874 1.4878 1.452 1.4096 1.4831 1.5206 1.1073 1.1053 1.4265 1.4159 1.4208 1.4165 1.4184 1.5184 1.4115 1.5236 1.411 1.0956 1.4123 1.0961 1.4123 1.0969 1.1079 1.1038 1.1035 1.4132 1.0951 1.4088 1.0937 1.0957 1.4137 1.0951 1.104 1.1044 1.0996 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 7 2 2 3 4 4 4 8 8 22 4 4 9 6 6 10 7 7 14 5 5 8 1 1 4 7 7 16 8 8 19 9 9 18 9 9 9 27 27 28 12 12 18 10 10 21 14 14 16 13 13 21 11 11 11 34 34 35 17 17 19 4 4 4 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 7 11 11 3 10 10 8 22 23 22 23 23 9 12 12 10 13 13 14 15 15 8 17 17 4 20 20 16 24 24 19 25 25 18 26 26 27 28 29 28 29 29 18 30 30 21 31 31 16 32 32 21 33 33 34 35 36 35 36 36 19 37 37 119.1535 117.4394 122.6031 124.0941 117.3207 118.5667 113.3613 110.1872 105.0645 108.3082 111.9969 107.7779 120.1517 119.257 120.5912 124.3334 119.3995 116.2365 117.9485 121.8352 120.2156 121.0998 116.0315 122.8659 121.0578 122.2007 116.7411 120.4976 119.2815 120.221 122.0136 118.4384 119.5449 121.5619 118.8255 119.6107 111.3572 111.9312 110.9347 107.0851 107.0369 108.2731 119.5593 119.909 120.5316 119.3153 119.1548 121.5282 119.8408 119.9296 120.2286 120.1146 119.7979 120.0816 112.1 110.8025 107.9246 107.3141 109.7521 108.912 119.4213 119.9809 120.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 7 7 11 11 11 6 6 11 11 6 6 7 7 2 2 3 3 4 4 22 22 23 23 4 4 12 12 4 4 9 9 6 6 13 13 6 6 10 10 7 7 15 15 7 7 7 14 14 14 5 5 8 8 1 1 1 4 4 4 7 7 24 24 8 8 25 25 9 9 26 26 12 12 30 30 10 10 31 31 13 13 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 8 22 23 8 22 23 9 12 9 12 1 20 1 20 8 17 8 17 10 13 10 13 10 13 14 15 14 15 16 24 16 24 5 17 5 17 19 25 19 25 18 26 18 26 27 28 29 27 28 29 21 31 21 31 34 35 36 34 35 36 18 30 18 30 21 33 21 33 16 32 16 32 14 32 14 32 19 37 19 37 17 37 17 50.9245 -70.6352 173.5253 -139.0723 99.368 -16.4715 76.5619 -103.579 -92.9004 86.9587 0.9352 -179.2607 170.5678 -9.6281 -140.4504 40.1457 41.0501 -138.3538 57.922 -119.9888 -179.4717 2.6176 -60.7523 121.3369 -179.9425 0.3487 0.2003 -179.5086 -179.9678 0.0345 -0.1093 179.893 3.7234 -176.9143 -178.3058 1.0565 178.7275 -0.622 0.6508 -178.6987 -0.0539 -179.5567 179.6598 0.157 -86.6076 33.2276 154.2869 93.6901 -146.4748 -25.4155 177.4195 -2.1252 -1.9728 178.4825 -127.7059 112.4345 -6.7284 52.4925 -67.3671 173.47 -0.1327 179.9879 179.865 -0.0144 -1.4218 179.4583 177.9207 -1.1992 -0.1851 -179.8097 179.3139 -0.3107 0.2775 179.901 -179.8439 -0.2204 1.1505 -179.042 -179.3159 0.4916 0.485 -179.3213 179.6024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:15,20,18,19,16,21,14,13,12,17,6,9,11,8,7,10,4,5,1,2,3/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37O1O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s5s8;s1s4;s7;s8;s9;s9;s12;s10;s14s16;s13;s11;s17s19;s6;s6;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.358726 0.000000 3.582159 2.165216 0.000000 2.270064 3.480002 3.515686 0.000000 3.916799 1.220677 1.214007 3.138332 0.000000 2.729579 3.775136 3.145966 1.488345 2.972601 0.000000 3.593812 3.876651 4.551155 1.448022 3.839478 2.513924 0.000000 4.052434 3.362835 3.045041 2.476896 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2.181013 6.777255 1.095660 6.607906 5.921485 6.870106 6.339699 7.241536 4.346560 6.324409 2.500969 5.216794 5.544739 4.761174 2.521195 7.258391 0.000000 7.447697 6.059216 6.105555 5.687155 5.370428 4.711387 5.575918 3.458117 5.804318 3.889441 7.020596 5.778840 2.175064 6.197873 6.172709 6.184666 3.431638 6.381707 1.095072 8.129042 2.179401 4.639254 5.411828 5.973886 2.497064 6.691044 5.427869 6.697535 6.985376 6.657247 4.353154 6.984937 0.000000 3.220285 5.616140 5.149544 2.772089 5.297373 4.189189 2.703505 5.251049 3.062830 5.693179 2.192232 3.308030 6.231083 3.876065 3.491466 4.081896 6.910305 4.326019 7.376666 1.104042 7.675963 4.512943 4.512461 3.686345 6.288586 4.568249 4.467938 3.023351 3.918653 4.873835 7.415137 5.235702 8.198546 0.000000 3.126151 4.293165 4.123906 2.855406 4.240665 4.244724 3.015490 5.026549 4.005252 5.021763 2.176303 3.020118 6.236143 4.773019 4.775171 4.001673 6.176164 4.783359 7.219061 1.104443 7.194952 4.952707 4.395577 2.836676 6.588070 5.688812 5.583390 4.350547 5.418639 4.504341 6.452380 5.703892 8.177218 1.778900 0.000000 2.540284 5.633809 4.775325 3.395280 5.295208 4.609542 3.959081 5.781610 4.627506 6.052448 2.135817 4.474488 6.977183 5.604378 4.853055 5.486022 7.362159 5.985230 8.153909 1.099631 8.324627 5.102062 4.495714 4.449271 7.128683 6.332361 5.689128 4.088841 5.384325 6.140251 7.749119 6.922232 9.074924 1.802406 1.793390 0.000000 7.892689 4.884741 5.640915 6.222190 4.627512 5.486528 6.126607 3.967237 6.810728 3.428103 7.434740 5.800787 3.443953 7.134818 7.584001 6.198447 2.173314 6.859304 2.184392 8.401231 1.094442 5.902203 6.019111 5.586038 4.345830 7.875668 7.111185 8.000085 8.495291 6.298715 2.527651 7.423803 2.519705 8.671988 8.136438 9.343669 0.000000 0.3937377 0.2951508 0.2383343 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= 236 237 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11504 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.85D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -952.649394094167 -952.086279655632 0.563114438535 -952.708167541681 -0.621887886049 -950.588071224620 2.120096317060 -953.068819342783 -2.480748118162 -953.060518051468 0.008301291315 -953.139227531150 -0.078709479682 -953.152924711087 -0.013697179937 -953.160726581825 -0.007801870739 -953.161446490944 -0.000719909119 -953.161478422739 -0.000031931795 -953.161481332654 -0.000002909915 -953.161379658111 0.000101674543 -953.161380254489 -0.000000596378 -953.161379895202 0.000000359288 -953.161380350539 -0.000000455338 -953.161380503836 -0.000000153297 -953.161380508181 -0.000000004345 -953.161380508719 -0.000000000538 -953.161380508841 -0.000000000122 -953.161380508832 0.000000000009 -953.161380509 21 9.497110374392e+02 -5.646015375069e+03 2.031575610002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56349001e-01 2.52647806e+00 -2.94566205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021842995 -0.058429942 -0.036189689 -0.023594866 0.005837559 0.094109744 0.027447428 -0.081964442 -0.049984693 -0.002640734 0.002754772 -0.000310254 -0.003156911 0.067114623 -0.038700781 0.000242617 -0.015806868 -0.005964013 0.005842169 -0.007646209 0.001475572 -0.006700290 -0.007426169 -0.007787328 -0.000441649 -0.001335582 -0.000946539 0.002486163 0.008324168 -0.002434757 -0.007654041 0.051092257 0.020477045 0.005884061 -0.004194194 0.003446931 -0.001965133 0.000199466 -0.002198581 -0.003817179 0.002980932 -0.001697050 -0.004487887 -0.006806437 -0.009933570 0.003133406 0.004077640 0.010399201 0.003258195 -0.007760993 0.010300625 -0.004232790 0.009496654 0.005340342 0.001582483 0.011598399 -0.005910418 -0.011010065 -0.006968759 0.013331016 0.006201848 0.008337624 0.000901118 0.003336594 0.001813838 0.003327441 -0.009680688 0.008622681 0.005173241 -0.000769461 -0.000428137 -0.001079769 -0.002751318 -0.000815919 -0.002072189 -0.003905551 0.001552293 -0.002648235 0.002206397 0.001382424 -0.004959047 0.001942063 -0.002923896 -0.000538953 -0.002702438 0.002822011 0.000591096 0.001383946 0.001461153 0.003957788 0.000809288 -0.001105769 0.001559222 -0.002035774 0.003633478 0.002116023 0.000148068 0.002486775 -0.001230517 -0.001928902 0.003728903 -0.000769751 0.001277620 0.002432979 0.000948024 0.002145062 -0.000102201 -0.003135696 0.002305272 0.001964886 0.001037398 0.094109744 0.018039824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.184222430650 -953.184231782210 -0.000009351560 -953.184231405671 0.000000376539 -953.184231813802 -0.000000408130 -953.184231833298 -0.000000019496 -953.184231847476 -0.000000014178 -953.184231848705 -0.000000001229 -953.184231848746 -0.000000000042 -953.184231848744 0.000000000002 -953.184231849 9 9.485894633638e+02 -5.604466047018e+03 2.011600966943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804837 -18.802392 -18.731833 -14.211818 -14.036844 -9.998886 -9.978748 -9.953323 -9.952715 -9.944801 -9.940895 -9.937599 -9.935902 -9.934787 -9.931694 -9.918222 -9.916517 -9.916065 -9.915447 -9.905967 -9.894991 -1.111562 -0.956044 -0.946103 -0.865229 -0.820254 -0.783811 -0.743352 -0.727967 -0.712496 -0.685665 -0.677329 -0.650095 -0.634974 -0.618341 -0.574452 -0.570570 -0.547024 -0.542947 -0.506128 -0.495593 -0.478008 -0.464320 -0.457382 -0.449400 -0.439430 -0.436684 -0.424044 -0.422230 -0.415561 -0.399210 -0.394799 -0.389618 -0.383560 -0.376931 -0.371949 -0.360494 -0.356743 -0.347315 -0.342417 -0.339482 -0.333506 -0.325702 -0.318727 -0.315273 -0.304678 -0.270545 -0.267298 -0.256358 -0.254092 -0.240395 -0.234551 -0.231182 -0.214372 -0.197810 -0.136613 -0.067087 -0.061743 -0.053506 -0.047853 -0.022787 0.052304 0.060774 0.062782 0.074741 0.085040 0.092865 0.101875 0.112178 0.115881 0.119718 0.120899 0.123873 0.129849 0.132178 0.137076 0.143770 0.148448 0.154493 0.159313 0.167955 0.175940 0.178500 0.183611 0.185100 0.190301 0.195511 0.208225 0.218229 0.223505 0.228515 0.236369 0.240741 0.247421 0.250867 0.255154 0.266509 0.273402 0.278266 0.281242 0.287572 0.295926 0.309619 0.312321 0.320412 0.322677 0.331748 0.334724 0.341272 0.345640 0.348187 0.360668 0.361065 0.362900 0.366784 0.376309 0.382448 0.388103 0.394327 0.401167 0.404871 0.412987 0.416905 0.418646 0.432184 0.447288 0.459951 0.466462 0.476317 0.480212 0.487587 0.497248 0.502960 0.511640 0.515329 0.531473 0.550992 0.559405 0.569843 0.587182 0.594023 0.597840 0.602961 0.611755 0.618711 0.633655 0.646107 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85917 0.97307 0.86923 1.11780 1.14638 1.10951 0.38079 0.32125 0.35442 1.13277 0.85882 0.98968 0.93736 1.03674 1.36450 0.88211 0.36995 0.45236 0.19009 1.13278 0.85877 0.99408 0.94070 1.02630 0.98390 1.26843 0.34919 0.22629 0.38831 1.15919 0.83099 0.80980 0.77999 1.05731 0.95256 1.06811 0.29368 0.05023 0.26296 1.15967 0.83047 0.89066 0.67682 0.96150 0.98410 0.96065 0.31977 0.13340 0.09136 1.17425 0.81411 0.72459 0.72979 0.84107 0.97324 0.84658 0.11049 0.20696 0.13933 1.17436 0.81393 0.75370 0.40853 0.85845 0.81456 0.89896 0.04526 0.01527 -0.03499 1.17440 0.81387 0.76023 0.37752 0.84278 0.89190 0.84640 -0.04494 -0.05612 -0.09811 1.17442 0.81388 0.75655 0.40710 0.83780 0.85744 0.87675 -0.01594 -0.02152 -0.03823 1.17437 0.81376 0.76062 0.44381 0.90309 0.80807 0.86425 0.04686 -0.02823 0.01377 1.17460 0.81412 0.79482 0.25388 0.80868 0.82666 0.82761 0.11093 0.08920 0.09694 1.17440 0.81396 0.75624 0.54089 0.86164 0.86231 0.88861 0.18119 0.13972 0.09326 1.17439 0.81403 0.75452 0.55672 0.86025 0.87851 0.87398 0.20203 0.07723 0.21166 1.17439 0.81405 0.75242 0.55570 0.86190 0.85654 0.89352 0.21988 0.14957 0.10144 1.17418 0.81430 0.72117 0.74031 0.92204 0.93404 0.87867 0.23375 0.23979 0.16825 1.17440 0.81413 0.75420 0.54381 0.84379 0.85396 0.91084 0.09835 0.09643 0.16579 1.17438 0.81400 0.75587 0.56598 0.84785 0.87536 0.89111 0.18301 0.07420 0.16710 1.17442 0.81415 0.75601 0.53644 0.84618 0.86674 0.88962 0.11896 0.17543 0.05900 1.17443 0.81412 0.75863 0.53405 0.83178 0.90101 0.86572 0.09481 0.14446 0.10325 1.17418 0.81426 0.72571 0.72132 0.89596 0.94981 0.89608 0.18695 0.23183 0.17875 1.17441 0.81415 0.75540 0.54443 0.85565 0.89256 0.85982 0.16008 0.11297 0.05723 0.51602 0.25352 0.49631 0.19650 0.51253 0.21852 0.51484 0.24754 0.51591 0.25005 0.50794 0.26060 0.50829 0.24171 0.51013 0.25630 0.51519 0.24858 0.50860 0.21750 0.51554 0.25454 0.51460 0.24854 0.50590 0.25083 0.50488 0.24151 0.50640 0.23368 0.51396 0.24341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264121 -0.214364 -0.168751 -0.264829 -0.008401 -0.560404 0.251969 0.492076 0.351750 0.199640 0.202571 -0.312230 -0.403330 -0.379409 -0.826486 -0.255706 -0.348859 -0.236961 -0.222255 -0.774854 -0.226701 0.230461 0.307190 0.268954 0.237619 0.234049 0.231460 0.250005 0.233568 0.236235 0.273905 0.229912 0.236858 0.243266 0.253615 0.259924 0.242633 0.00000 -6.47687731e-01 2.75444824e+00 -5.33049393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6463 7.0011 -1.3549 7.3186 -110.3446 -132.8776 -118.2847 7.5727 -2.1887 -4.7184 10.1577 -12.3753 2.2176 7.5727 -2.1887 -4.7184 39.6086 73.6345 -11.2135 10.3895 36.0688 -5.3761 -1.9760 21.1176 16.2868 5.3166 -3300.4365 -2429.0882 -1268.4224 -36.2225 169.1463 -27.9185 -62.0960 55.4436 42.8987 -830.9053 -821.2104 -564.6446 22.5961 -51.2813 -25.8529 0 -953.1842318 5.241E-9 1.447E-5 7.5519943,-9.2007287,1.6487344,5.6300932,-1.6272258,-3.5080361 C01 [X(C16H16N2O3)] -0.6476877 2.7544482 -0.5330494 @ -0.000011004 0.000030193 0.000022000 0.000013703 -0.000016208 -0.000002267 0.000004278 -0.000017136 0.000014283 0.000004339 0.000058924 0.000015127 -0.000016279 0.000056900 -0.000008591 0.000005653 0.000007006 0.000010577 -0.000003372 -0.000020710 -0.000006760 -0.000015145 -0.000045181 0.000025188 -0.000004604 0.000007899 0.000002019 -0.000000823 -0.000003576 -0.000006842 0.000001963 -0.000044641 0.000002756 -0.000010517 0.000013814 -0.000007986 0.000022430 0.000029532 0.000002795 0.000007299 -0.000008013 0.000002972 0.000000108 -0.000000304 0.000004442 -0.000004910 0.000000762 -0.000006603 0.000017520 0.000041687 -0.000013267 0.000004564 -0.000004674 -0.000007188 -0.000024564 -0.000018399 -0.000018068 -0.000006849 0.000001494 -0.000005414 -0.000001824 -0.000025984 0.000010215 0.000000373 -0.000016606 -0.000010986 0.000004855 -0.000005841 -0.000009767 0.000002174 0.000001771 -0.000000658 -0.000002942 -0.000005772 -0.000000557 0.000000544 -0.000003553 -0.000002350 0.000000770 -0.000006340 0.000002735 -0.000002031 -0.000003998 0.000004807 0.000000856 -0.000002582 0.000002808 0.000001259 0.000003896 -0.000006870 -0.000003250 -0.000004359 -0.000004436 0.000001225 0.000000965 -0.000006315 -0.000000418 -0.000005025 -0.000004421 0.000006178 -0.000002097 0.000004441 0.000012581 0.000003926 0.000000690 -0.000000894 0.000001630 0.000008711 -0.000003248 0.000000599 -0.000007217 268.1827999999999 AuxInfo=1/0/N:15,20,18,19,16,21,14,13,12,17,6,9,11,8,7,10,4,5,1,2,3/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37O1O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s5s8;s1s4;s7;s8;s9;s9;s12;s10;s14s16;s13;s11;s17s19;s6;s6;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290845 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:15,20,18,19,16,21,14,13,12,17,6,9,11,8,7,10,4,5,1,2,3/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37O1O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s5s8;s1s4;s7;s8;s9;s9;s12;s10;s14s16;s13;s11;s17s19;s6;s6;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29842.inp" -scrdir="/scratch/" chk=000290845-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 000290845 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000066 0.053271 0.017460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.0913941051 242 568 242 75 75 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:15,20,18,19,16,21,14,13,12,17,6,9,11,8,7,10,4,5,1,2,3/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37O1O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s5s8;s1s4;s7;s8;s9;s9;s12;s10;s14s16;s13;s11;s17s19;s6;s6;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857723 0.000000 3.152865 2.282147 0.000000 2.331239 3.958597 3.126592 0.000000 3.997347 1.296184 1.287376 3.168313 0.000000 2.758919 4.163968 2.928727 1.487799 3.045603 0.000000 3.659341 4.283625 4.177062 1.452047 3.813477 2.535118 0.000000 4.072814 3.587964 2.950803 2.513923 2.528840 1.520569 3.025636 0.000000 4.483183 5.672130 5.483511 2.494845 5.157673 3.291863 1.426517 3.864753 0.000000 4.546321 2.375764 2.383877 3.165263 1.483089 2.601492 3.588891 1.420793 4.709468 0.000000 1.266883 4.394318 3.238890 1.409628 3.696809 2.476582 2.510227 3.696201 3.413757 4.154386 0.000000 4.525344 3.633452 4.283778 2.474466 3.596735 3.492588 1.415938 3.495767 2.468942 3.528428 3.348331 0.000000 5.278745 4.729249 4.308610 3.598139 3.790280 2.536421 3.773387 1.416536 4.201560 2.409291 4.886619 4.264298 0.000000 5.817891 6.351033 6.577858 3.774806 6.054997 4.576639 2.437953 4.858618 1.418443 5.542554 4.672064 2.812104 4.988495 0.000000 4.405631 6.683728 6.010650 2.956997 5.942477 3.395956 2.574010 4.307980 1.518395 5.440299 3.637651 3.871050 4.506213 2.546623 0.000000 5.855015 4.651895 5.632989 3.773429 4.818160 4.730670 2.454350 4.583999 2.858037 4.602344 4.632989 1.411039 5.051683 2.445043 4.376260 0.000000 5.954172 2.824555 3.523989 4.476746 2.455469 3.901741 4.629326 2.487493 5.642333 1.411505 5.526527 4.297696 2.814376 6.233480 6.479597 5.072305 0.000000 6.402148 5.937937 6.650700 4.278716 5.925941 5.172113 2.826831 5.167722 2.470585 5.507727 5.175960 2.440445 5.371300 1.412327 3.855489 1.413235 5.995045 0.000000 6.532843 4.988614 5.033808 4.800170 4.275467 3.852127 4.789173 2.474323 5.237876 2.794422 6.104608 4.944311 1.412304 5.763864 5.720126 5.511961 2.437190 5.895003 0.000000 2.446104 4.923309 4.286377 2.498214 4.589989 3.862693 2.888968 4.927364 3.651239 5.210268 1.523576 3.386962 6.083189 4.617451 4.093993 4.422521 6.482648 4.950606 7.218892 0.000000 6.822254 4.205883 4.722614 5.160903 3.758923 4.392199 5.153782 2.872795 5.879112 2.433946 6.375949 4.959239 2.448835 6.342542 6.604742 5.520350 1.408753 6.188033 1.413737 7.393588 0.000000 3.284902 5.234244 3.994668 2.139351 4.121613 1.107342 2.908040 2.143872 3.171970 3.475061 3.068626 4.088386 2.570826 4.467804 2.838322 5.161185 4.630314 5.314337 3.982825 4.396065 4.832009 0.000000 2.213236 4.254197 2.471200 2.071257 3.039659 1.105320 3.405805 2.189271 4.240049 2.955856 2.454032 4.289894 3.287178 5.575894 4.198738 5.619694 4.302261 6.158893 4.527067 3.966485 4.941038 1.787558 0.000000 4.410356 2.626131 3.585541 2.679574 2.816515 3.604879 2.173153 3.465439 3.455180 3.094140 3.359086 1.095570 4.449855 3.907628 4.745255 2.178878 3.845653 3.436369 5.027253 3.444037 4.771406 4.432198 4.200705 0.000000 5.412860 5.679496 5.035236 3.802082 4.684525 2.709132 3.952022 2.164902 4.033302 3.405382 5.058994 4.712590 1.096097 4.846939 4.005957 5.430024 3.910142 5.485727 2.173177 6.268995 3.438370 2.271419 3.492737 5.091492 0.000000 6.584717 7.431673 7.570325 4.660856 7.088164 5.356377 3.431622 5.691751 2.171500 6.495426 5.500622 3.908948 5.645130 1.096876 2.734080 3.436909 7.153065 2.174554 6.405369 5.424126 7.120687 5.056543 6.354059 5.004474 5.325996 0.000000 4.787523 6.870381 6.102883 3.306515 6.009210 3.250219 3.088253 3.993670 2.181311 5.277384 4.185821 4.366274 3.896989 3.110737 1.107863 4.894358 6.224664 4.383449 5.101090 4.926180 6.153924 2.429492 4.089291 5.189777 3.197023 3.215840 0.000000 3.542311 6.588574 5.611901 2.647419 5.773611 3.143189 2.764108 4.367476 2.185402 5.479170 2.951593 4.148240 4.813648 3.411297 1.103840 4.903335 6.673934 4.607521 6.140209 3.492891 6.961410 2.645868 3.698965 4.855994 4.368952 3.710049 1.778871 0.000000 5.277715 7.675949 7.074912 3.981524 6.998306 4.496611 3.447388 5.384928 2.172660 6.504005 4.510485 4.614523 5.483296 2.679759 1.103456 4.869344 7.495246 4.075028 6.632456 4.713165 7.557250 3.892711 5.267712 5.569223 4.902972 2.443886 1.778009 1.788827 0.000000 6.632249 4.677188 6.052137 4.648228 5.117538 5.576273 3.444609 5.257083 3.953160 5.008561 5.432163 2.175177 5.730788 3.441396 5.471394 1.095138 5.260973 2.183815 5.985177 5.121853 5.762785 6.106626 6.408741 2.508544 6.234224 4.346195 5.970041 5.978484 5.943725 0.000000 6.501806 2.540253 3.751079 5.174348 2.622857 4.766101 5.310927 3.462465 6.428662 2.166283 6.083418 4.750386 3.907550 6.947708 7.374579 5.458835 1.093729 6.533414 3.440609 6.910058 2.189120 5.594540 5.055437 4.101951 5.003215 7.915203 7.208280 7.534662 8.382397 5.446462 0.000000 7.481556 6.796104 7.678467 5.374372 6.888187 6.239185 3.922461 6.150512 3.457655 6.437989 6.246988 3.436158 6.231321 2.176987 4.723159 2.181013 6.777254 1.095660 6.607906 5.921484 6.870106 6.339699 7.241536 4.346559 6.324409 2.500969 5.216794 5.544738 4.761173 2.521195 7.258391 0.000000 7.447698 6.059216 6.105555 5.687155 5.370428 4.711388 5.575918 3.458116 5.804318 3.889441 7.020596 5.778840 2.175064 6.197874 6.172709 6.184666 3.431638 6.381707 1.095071 8.129042 2.179401 4.639255 5.411829 5.973886 2.497064 6.691045 5.427869 6.697535 6.985376 6.657247 4.353153 6.984937 0.000000 3.220285 5.616141 5.149545 2.772090 5.297373 4.189189 2.703505 5.251049 3.062830 5.693179 2.192232 3.308030 6.231083 3.876064 3.491467 4.081896 6.910304 4.326019 7.376666 1.104042 7.675964 4.512944 4.512461 3.686345 6.288586 4.568250 4.467938 3.023352 3.918653 4.873834 7.415137 5.235702 8.198546 0.000000 3.126150 4.293165 4.123906 2.855405 4.240665 4.244723 3.015490 5.026549 4.005252 5.021762 2.176303 3.020118 6.236143 4.773019 4.775172 4.001672 6.176163 4.783359 7.219061 1.104443 7.194952 4.952707 4.395577 2.836676 6.588070 5.688813 5.583390 4.350547 5.418639 4.504341 6.452380 5.703892 8.177218 1.778900 0.000000 2.540284 5.633809 4.775325 3.395280 5.295208 4.609543 3.959081 5.781610 4.627507 6.052448 2.135818 4.474488 6.977182 5.604378 4.853055 5.486021 7.362159 5.985230 8.153909 1.099631 8.324628 5.102062 4.495714 4.449270 7.128683 6.332361 5.689128 4.088842 5.384325 6.140251 7.749119 6.922232 9.074924 1.802406 1.793390 0.000000 7.892690 4.884741 5.640914 6.222190 4.627512 5.486528 6.126607 3.967236 6.810728 3.428103 7.434740 5.800787 3.443952 7.134818 7.584001 6.198446 2.173314 6.859303 2.184392 8.401230 1.094442 5.902203 6.019111 5.586038 4.345830 7.875668 7.111184 8.000084 8.495290 6.298716 2.527651 7.423803 2.519704 8.671988 8.136438 9.343669 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:15,20,18,19,16,21,14,13,12,17,6,9,11,8,7,10,4,5,1,2,3/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37O1O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s7;s5s8;s1s4;s7;s8;s9;s9;s12;s10;s14s16;s13;s11;s17s19;s6;s6;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3937377 0.2951508 0.2383343 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= 12561 NPrTT= 64750 LenC2= 11504 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.85D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -952.656805520410 -952.732966176913 -0.076160656503 -952.610490868916 0.122475307997 -950.808359759145 1.802131109771 -950.808367645534 -0.000007886389 -950.171633267988 0.636734377546 -949.359948822834 0.811684445153 -940.763905736294 8.596043086541 -950.912984562614 -10.149078826320 -952.768542432537 -1.855557869923 -953.041918323057 -0.273375890521 -952.968848674915 0.073069648142 -952.962875081550 0.005973593365 -953.179098403666 -0.216223322116 -953.182711559532 -0.003613155866 -953.184059235899 -0.001347676367 -953.184158453375 -0.000099217476 -953.184188725781 -0.000030272406 -953.184197547726 -0.000008821945 -953.184198101080 -0.000000553354 -953.184198318714 -0.000000217633 -953.184198424494 -0.000000105781 -953.184198486460 -0.000000061966 -953.184198501387 -0.000000014927 -953.184198503383 -0.000000001996 -953.184198503444 -0.000000000061 -953.184198503491 -0.000000000047 -953.184198503 27 9.485896805103e+02 -5.604466506450e+03 2.011601233331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468197. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.03D+02 9.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.72D+02 5.22D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.68D-01 1.20D-01. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 5.59D-04 1.83D-03. 83 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.04D-07 3.25D-05. 10 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.34D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.83D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.874 12.815 208.808 -15.797 -0.639 182.690 297.626 24.160 453.003 -70.690 -30.759 428.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4138.100S 2018-04-11T23:09:51.000+02:00 -18.80483 -18.80239 -18.73183 -14.21182 -14.03682 -9.99888 -9.97876 -9.95330 -9.95273 -9.94481 -9.94091 -9.93761 -9.93591 -9.93480 -9.93168 -9.91821 -9.91650 -9.91605 -9.91543 -9.90595 -9.89499 -1.11156 -0.95604 -0.94610 -0.86522 -0.82028 -0.78379 -0.74336 -0.72797 -0.71249 -0.68566 -0.67733 -0.65009 -0.63497 -0.61834 -0.57446 -0.57056 -0.54702 -0.54295 -0.50612 -0.49561 -0.47801 -0.46432 -0.45738 -0.44939 -0.43942 -0.43668 -0.42404 -0.42223 -0.41556 -0.39921 -0.39480 -0.38962 -0.38356 -0.37693 -0.37195 -0.36050 -0.35674 -0.34732 -0.34242 -0.33948 -0.33351 -0.32569 -0.31872 -0.31527 -0.30468 -0.27054 -0.26730 -0.25636 -0.25409 -0.24039 -0.23455 -0.23118 -0.21437 -0.19781 -0.13661 -0.06708 -0.06175 -0.05350 -0.04785 -0.02278 0.05227 0.06078 0.06279 0.07475 0.08506 0.09287 0.10187 0.11218 0.11588 0.11973 0.12090 0.12388 0.12985 0.13219 0.13708 0.14379 0.14845 0.15450 0.15932 0.16797 0.17595 0.17850 0.18361 0.18511 0.19031 0.19553 0.20825 0.21823 0.22352 0.22855 0.23643 0.24075 0.24742 0.25088 0.25517 0.26651 0.27340 0.27826 0.28126 0.28759 0.29597 0.30963 0.31231 0.32045 0.32268 0.33177 0.33471 0.34127 0.34565 0.34822 0.36068 0.36107 0.36287 0.36675 0.37633 0.38245 0.38810 0.39429 0.40123 0.40487 0.41300 0.41694 0.41865 0.43221 0.44735 0.45997 0.46648 0.47632 0.48025 0.48761 0.49728 0.50297 0.51164 0.51533 0.53147 0.55098 0.55940 0.56985 0.58717 0.59402 0.59787 0.60298 0.61176 0.61871 0.63368 0.64610 0.65708 0.65893 0.68034 0.68464 0.69991 0.70764 0.73317 0.73757 0.74680 0.76410 0.78977 0.80264 0.81949 0.83630 0.86144 0.87079 0.88892 0.89643 0.90404 0.91405 0.91709 0.92780 0.94396 0.97008 0.98879 0.99246 1.01078 1.01831 1.03310 1.07388 1.08130 1.09722 1.09944 1.11604 1.13117 1.14098 1.14548 1.17590 1.17909 1.19510 1.21130 1.22583 1.27147 1.27460 1.30318 1.33683 1.35437 1.39855 1.45621 1.50653 1.55430 1.61630 1.70303 1.76622 22.26940 22.31665 22.43662 22.51403 22.54158 22.55695 22.57306 22.61669 22.62874 22.63068 22.65034 22.65790 22.67154 22.68808 22.75455 22.78366 31.34232 31.56133 41.46381 41.53828 41.56875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264168 -0.214364 -0.168772 -0.264881 -0.008335 -0.560382 0.252065 0.491807 0.351952 0.199374 0.202736 -0.312136 -0.403228 -0.379417 -0.826432 -0.255842 -0.348566 -0.236964 -0.222215 -0.774823 -0.226693 0.230442 0.307163 0.268842 0.237607 0.234055 0.231433 0.249958 0.233555 0.236247 0.273822 0.229897 0.236866 0.243232 0.253602 0.259925 0.242637 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 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.264168 -0.214364 -0.168772 -0.264881 -0.008335 -0.022777 0.252065 0.491807 0.351952 0.199374 0.202736 -0.043294 -0.165621 -0.145362 -0.111486 -0.019595 -0.074744 -0.007067 0.014651 -0.018065 0.015945 0.00000 2.97907130e-01 -2.83309167e+00 -4.18567510e-01 1.81873904e+02 1.28150718e+01 2.08807902e+02 -1.57966991e+01 -6.38709300e-01 1.82689507e+02 -10.0484 -5.9187 -0.0001 0.0006 0.0007 5.6582 23.7503 33.2762 43.7112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4315 33.2408 43.6877 55.7355 64.5705 83.2755 94.0297 97.6296 114.4923 128.1631 137.2467 175.1624 190.5178 247.8811 250.6512 303.1363 332.3253 344.7986 367.1586 380.6879 401.5385 429.5435 463.7390 470.3465 509.4018 540.0651 551.8331 563.9207 574.3033 614.5702 620.7764 649.1366 670.4998 689.3749 733.4918 746.9014 763.3012 776.2464 780.1990 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