Gaussian 09 GINC-KIMIK2068 CBGUSER 000287377 EM64L-G09RevD.01 15-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 238.1799999999999 0 1 AuxInfo=1/0/N:16,18,11,12,17,13,15,19,10,14,5,7,6,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:34ON2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s7;s2s6;s6;s5;s7;s9;s4s10;s3;s11;s13s14;s12s16;s1s15;s10;s11;s12;s3;s13;s15;s15;s16;s17;s18;s19;s19;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16017.inp" -scrdir="/scratch/" chk=000287377.chk nprocshared=4 mem=3GB #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 000287377 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 19 34 8 9 8 15 23 14 32 33 6 7 11 9 10 8 12 13 14 20 16 21 18 22 17 24 17 19 25 26 18 27 28 29 30 31 1.4318 0.9833 1.3285 1.4028 1.4224 1.4912 1.0233 1.4191 1.0102 1.0102 1.4587 1.4155 1.4195 1.4166 1.4131 1.4737 1.4159 1.4255 1.3945 1.088 1.3819 1.0912 1.3831 1.0901 1.3753 1.0921 1.4284 1.5334 1.1205 1.1117 1.4122 1.0898 1.0882 1.0888 1.108 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 8 15 14 14 32 6 6 7 5 5 9 5 5 8 2 2 3 2 2 6 6 6 14 5 5 16 7 7 18 9 9 17 4 4 10 3 3 3 19 19 25 11 11 18 13 13 14 12 12 16 1 1 1 15 15 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 9 15 23 23 32 33 33 7 11 11 9 10 10 8 12 12 3 7 7 6 13 13 14 20 20 16 21 21 18 22 22 17 24 24 10 17 17 19 25 26 25 26 26 18 27 27 14 28 28 16 29 29 15 30 31 30 31 31 110.0988 118.9988 117.4701 113.8305 112.7216 115.8487 115.8802 111.6011 119.3886 121.728 118.8829 118.0042 122.8731 119.1219 117.5368 119.5196 122.942 118.567 123.3251 118.0001 122.7107 117.1542 120.1314 120.2306 119.2663 120.4986 120.768 118.9607 120.2713 120.6206 119.809 119.5664 120.2024 118.4586 121.339 120.4771 119.0009 120.3922 109.2251 108.5723 112.4188 109.6116 111.2132 105.6939 120.185 120.4667 119.3481 119.9202 120.4864 119.5885 120.0138 120.5349 119.4511 111.5962 102.9164 108.3152 111.2969 112.9339 109.2732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 34 34 34 9 9 8 8 15 15 23 23 8 8 8 23 23 23 32 32 33 33 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 2 2 6 6 6 6 20 20 5 5 21 21 7 7 22 22 9 9 24 24 4 4 10 10 3 3 3 25 25 25 26 26 26 11 11 27 27 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 8 8 9 9 8 8 8 8 15 15 15 15 15 15 14 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 15 30 31 3 7 6 13 2 7 2 7 19 25 26 19 25 26 10 17 10 17 9 10 9 10 8 12 8 12 16 21 16 21 2 13 2 13 14 20 14 20 2 3 2 3 18 22 18 22 17 24 17 24 4 17 4 17 18 27 18 27 16 29 16 29 14 28 14 28 13 28 13 28 1 30 31 1 30 31 1 30 31 12 29 12 29 46.845 166.2871 -78.0787 -174.2411 1.9027 -2.0588 178.6404 -7.6736 175.9754 -142.5473 41.1017 169.5596 50.0765 -66.4945 -55.0915 -174.5746 68.8543 157.8475 -26.2775 24.2405 -159.8845 0.8259 -178.8464 -179.4359 0.8918 -0.9754 178.569 179.2789 -1.1767 -179.1433 0.8609 0.5962 -179.3996 0.6927 179.9733 -179.6224 -0.3417 -179.9289 -0.6888 0.4023 179.6424 -0.4096 175.7547 -179.9371 -3.7729 0.9716 -178.2971 -179.5097 1.2215 179.5362 -0.5046 0.2164 -179.8243 175.4822 -0.3352 -3.7484 -179.5658 0.2137 -179.9585 -179.7906 0.0373 -0.1589 -179.9717 179.1116 -0.7012 -0.1439 -179.3369 179.8981 0.705 -175.6739 3.5265 0.2048 179.4051 -77.2065 168.4418 45.1014 41.6319 -72.7198 163.9398 158.1402 43.7884 -79.5519 -0.4388 179.3761 179.7315 -0.4537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9235 LenP2D= 30120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00333 0.00646 0.00977 0.01269 0.01325 0.01449 0.01512 0.01587 0.01676 0.01723 0.01747 0.01786 0.01806 0.01918 0.01956 0.02003 0.02010 0.02028 0.02056 0.02081 0.02089 0.02117 0.02150 0.02182 0.02209 0.03230 0.04424 0.05075 0.05387 0.05908 0.09015 0.11872 0.12502 0.13989 0.15061 0.15711 0.15923 0.15980 0.16000 0.16000 0.16001 0.16007 0.16021 0.16085 0.17250 0.21948 0.21999 0.22083 0.22432 0.22582 0.23189 0.23565 0.24135 0.24736 0.24917 0.24993 0.25061 0.25189 0.28795 0.30633 0.31664 0.32445 0.32847 0.33081 0.34104 0.34568 0.34674 0.34779 0.34842 0.34959 0.35016 0.35040 0.35841 0.37060 0.38078 0.38731 0.39409 0.39986 0.40545 0.41704 0.42398 0.42624 0.43006 0.43633 0.44031 0.44247 0.45535 0.45840 0.45987 0.47035 0.47354 0.48493 0.50269 0.51739 0.58445 RFO step: Lambda=-4.58493048D-08. 1 2 0.00079675 0.00000068 0.00000123 0.00000120 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 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 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 D85 D86 2.76617 1.87931 2.52195 2.63661 2.65470 2.78680 1.92973 2.64197 1.91850 1.91876 2.77036 2.72454 2.69771 2.72137 2.68681 2.78021 2.69695 2.69518 2.67113 2.07127 2.64795 2.06766 2.64912 2.07105 2.63764 2.06794 2.71083 2.90870 2.08159 2.10015 2.68667 2.07015 2.07309 2.06974 2.08495 2.10633 1.86153 2.08402 2.13447 2.04146 2.02851 2.10665 2.11239 2.06411 2.07693 2.14281 2.06334 2.04384 2.15923 2.08008 2.05970 2.08254 2.14093 2.05830 2.14693 2.07774 2.15384 2.05394 2.07527 2.11853 2.09831 2.06633 2.12170 2.08725 2.07422 2.11564 2.10345 2.06384 2.11715 2.04952 2.11651 2.11692 2.09041 2.07585 1.91377 1.86183 1.95030 1.93617 1.92310 1.87780 2.09529 2.09472 2.09313 2.09948 2.09837 2.08533 2.08745 2.09823 2.09747 1.94661 1.85452 1.92855 1.92061 1.92475 1.88668 0.67884 2.77189 -1.46871 -3.12204 -0.00278 -0.03465 3.12536 -0.07824 3.08478 -2.78789 0.37513 2.51236 0.41449 -1.63329 -1.05820 3.12712 1.07934 3.13581 -0.00514 0.00433 -3.13663 0.00396 -3.12790 3.12973 -0.00214 -0.03734 3.09793 3.11936 -0.02855 -3.11610 0.02093 0.00979 -3.13638 0.03354 -3.12669 -3.11732 0.00564 3.12692 -0.00950 -0.00476 -3.14118 0.03854 -3.12562 -3.09650 0.02252 0.02753 -3.08929 -3.12069 0.04567 3.12127 -0.01848 -0.00276 3.14068 -3.14009 0.00087 -0.00357 3.13739 0.01094 -3.14109 -3.12612 0.00503 -0.00677 -3.13955 3.11060 -0.02218 -0.00115 3.14122 3.13853 -0.00229 -3.14009 0.00073 0.00212 -3.14024 -1.04604 -3.09966 1.10368 1.00593 -1.04769 -3.12754 3.08352 1.02990 -1.04995 -0.01261 3.12017 3.13941 -0.01100 0.00006 -0.00002 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 0.00009 -0.00007 -0.00012 -0.00001 -0.00002 -0.00010 -0.00007 -0.00008 0.00003 -0.00002 -0.00003 0.00002 -0.00006 -0.00004 -0.00004 0.00000 0.00005 -0.00003 -0.00002 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0.00040 0.00043 0.00015 0.00021 0.00008 0.00014 -0.00020 -0.00019 -0.00015 -0.00014 -0.00021 -0.00008 -0.00019 -0.00006 0.00005 0.00011 0.00012 0.00017 0.00001 0.00005 -0.00004 0.00000 -0.00006 -0.00002 -0.00008 -0.00004 0.00030 0.00026 0.00018 0.00014 -0.00010 -0.00004 -0.00032 -0.00006 0.00001 -0.00028 -0.00012 -0.00005 -0.00034 -0.00012 -0.00016 -0.00017 -0.00021 0.00009 -0.00003 0.00001 -0.00003 -0.00009 -0.00006 -0.00004 0.00006 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00021 0.00001 0.00002 0.00015 0.00019 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00007 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00020 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0.00040 0.00046 0.00028 0.00033 -0.00021 -0.00025 -0.00007 -0.00012 0.00040 0.00042 0.00050 0.00052 0.00008 0.00009 -0.00003 -0.00002 -0.00023 -0.00016 -0.00028 -0.00022 -0.00012 -0.00025 -0.00008 -0.00020 0.00005 0.00009 0.00016 0.00020 -0.00002 0.00008 -0.00003 0.00007 -0.00003 -0.00004 -0.00010 -0.00011 0.00018 0.00018 0.00030 0.00030 0.00009 0.00012 -0.00008 0.00013 0.00015 -0.00004 0.00005 0.00007 -0.00012 -0.00004 -0.00015 -0.00009 -0.00019 2.76639 1.87925 2.52204 2.63651 2.65450 2.78673 1.92968 2.64193 1.91847 1.91873 2.77036 2.72451 2.69769 2.72138 2.68674 2.78022 2.69692 2.69519 2.67114 2.07126 2.64793 2.06766 2.64909 2.07106 2.63759 2.06795 2.71082 2.90859 2.08165 2.10019 2.68663 2.07013 2.07308 2.06972 2.08496 2.10623 1.86182 2.08402 2.13471 2.04170 2.02866 2.10671 2.11235 2.06408 2.07696 2.14281 2.06331 2.04379 2.15919 2.08016 2.05970 2.08253 2.14093 2.05827 2.14688 2.07783 2.15388 2.05404 2.07513 2.11857 2.09824 2.06636 2.12174 2.08721 2.07423 2.11567 2.10346 2.06381 2.11720 2.04963 2.11635 2.11691 2.09054 2.07574 1.91397 1.86174 1.95026 1.93620 1.92305 1.87774 2.09528 2.09465 2.09321 2.09956 2.09827 2.08536 2.08743 2.09819 2.09753 1.94676 1.85443 1.92832 1.92061 1.92477 1.88683 0.67854 2.77161 -1.46898 -3.12239 -0.00312 -0.03473 3.12523 -0.07849 3.08451 -2.78981 0.37319 2.51103 0.41306 -1.63457 -1.05785 3.12737 1.07973 3.13534 -0.00549 0.00359 -3.13724 0.00365 -3.12808 3.12932 -0.00241 -0.03739 3.09778 3.11940 -0.02862 -3.11600 0.02092 0.00979 -3.13648 0.03394 -3.12623 -3.11705 0.00597 3.12671 -0.00975 -0.00483 -3.14130 0.03894 -3.12520 -3.09599 0.02304 0.02761 -3.08920 -3.12072 0.04565 3.12104 -0.01864 -0.00305 3.14046 -3.14021 0.00063 -0.00365 3.13718 0.01099 -3.14100 -3.12596 0.00524 -0.00679 -3.13946 3.11056 -0.02211 -0.00118 3.14118 3.13843 -0.00239 -3.13991 0.00091 0.00243 -3.13993 -1.04595 -3.09954 1.10360 1.00606 -1.04754 -3.12758 3.08356 1.02997 -1.05008 -0.01266 3.12002 3.13932 -0.01119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.004179 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.809836e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 19 34 8 9 8 15 23 14 32 33 6 7 11 9 10 8 12 13 14 20 16 21 18 22 17 24 17 19 25 26 18 27 28 29 30 31 1.4638 0.9945 1.3346 1.3952 1.4048 1.4747 1.0212 1.3981 1.0152 1.0154 1.466 1.4418 1.4276 1.4401 1.4218 1.4712 1.4272 1.4262 1.4135 1.0961 1.4012 1.0942 1.4019 1.096 1.3958 1.0943 1.4345 1.5392 1.1015 1.1114 1.4217 1.0955 1.097 1.0953 1.1033 1.1146 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 8 8 8 15 14 14 32 6 6 7 5 5 9 5 5 8 2 2 3 2 2 6 6 6 14 5 5 16 7 7 18 9 9 17 4 4 10 3 3 3 19 19 25 11 11 18 13 13 14 12 12 16 1 1 1 15 15 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 9 15 23 23 32 33 33 7 11 11 9 10 10 8 12 12 3 7 7 6 13 13 14 20 20 16 21 21 18 22 22 17 24 24 10 17 17 19 25 26 25 26 26 18 27 27 14 28 28 16 29 29 15 30 31 30 31 31 106.6577 119.4055 122.296 116.9672 116.2253 120.702 121.0309 118.2646 118.9994 122.7738 118.2208 117.1033 123.7147 119.1797 118.0119 119.3208 122.6663 117.9321 123.0099 119.0459 123.4058 117.6821 118.904 121.3827 120.2244 118.3922 121.5646 119.5907 118.8442 121.2171 120.5189 118.2493 121.3037 117.429 121.2672 121.2906 119.7718 118.9376 109.6511 106.6747 111.744 110.9342 110.1853 107.59 120.0512 120.0184 119.9277 120.2916 120.2275 119.4809 119.6022 120.2197 120.1761 111.5326 106.2562 110.4978 110.0429 110.28 108.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 34 34 34 9 9 8 8 15 15 23 23 8 8 8 23 23 23 32 32 33 33 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 2 2 6 6 6 6 20 20 5 5 21 21 7 7 22 22 9 9 24 24 4 4 10 10 3 3 3 25 25 25 26 26 26 11 11 27 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 19 19 19 8 8 9 9 8 8 8 8 15 15 15 15 15 15 14 14 14 14 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 15 30 31 3 7 6 13 2 7 2 7 19 25 26 19 25 26 10 17 10 17 9 10 9 10 8 12 8 12 16 21 16 21 2 13 2 13 14 20 14 20 2 3 2 3 18 22 18 22 17 24 17 24 4 17 4 17 18 27 18 27 16 29 16 29 14 28 14 28 13 28 13 28 1 30 31 1 30 31 1 30 31 12 29 12 38.8947 158.8176 -84.1509 -178.8798 -0.1595 -1.9853 179.0701 -4.4826 176.7449 -159.7344 21.4931 143.9474 23.7483 -93.5808 -60.6302 179.1706 61.8416 179.6688 -0.2946 0.2479 -179.7155 0.2271 -179.2156 179.3202 -0.1225 -2.1391 177.4985 178.7263 -1.6361 -178.5391 1.1991 0.5607 -179.7011 1.9216 -179.146 -178.6094 0.3231 179.1592 -0.5446 -0.2726 -179.9764 2.2085 -179.0848 -177.4163 1.2905 1.5774 -177.0032 -178.8026 2.6168 178.8354 -1.0589 -0.1583 179.9475 -179.9137 0.05 -0.2046 179.759 0.6266 -179.9715 -179.1135 0.2884 -0.3879 -179.8828 178.224 -1.2709 -0.0657 179.9788 179.8245 -0.1311 -179.914 0.0418 0.1217 -179.9224 -59.9337 -177.5975 63.236 57.6356 -60.0282 -179.1947 176.6725 59.0087 -60.1578 -0.7228 178.7723 179.8747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 AuxInfo=1/0/N:16,18,11,12,17,13,15,19,10,14,5,7,6,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:34ON2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s7;s2s6;s6;s5;s7;s9;s4s10;s3;s11;s13s14;s12s16;s1s15;s10;s11;s12;s3;s13;s15;s15;s16;s17;s18;s19;s19;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753222 0.000000 3.071511 2.365444 0.000000 10.180100 5.622502 7.806820 0.000000 6.558884 2.861664 3.756747 4.963794 0.000000 6.885952 2.474381 4.232734 3.734796 1.458667 0.000000 5.336015 2.467398 2.482560 6.200142 1.415450 2.481452 0.000000 4.291302 1.328529 1.422366 6.416862 2.470640 2.812897 1.473706 0.000000 6.064322 1.402818 3.653119 4.221858 2.464757 1.416626 2.818540 2.353696 0.000000 8.224542 3.744959 5.642436 2.442555 2.522337 1.413105 3.792684 4.223419 2.439706 0.000000 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0.000000 6.834662 5.899226 4.976540 8.727987 3.955721 5.420906 3.456407 4.710927 6.189776 6.339939 3.437144 2.170340 7.600465 7.718489 6.419361 2.187769 8.263066 1.095260 6.917123 6.159897 4.331386 2.472008 4.399237 8.275550 6.987582 6.855165 2.518829 9.358921 0.000000 2.064989 4.797580 3.421045 10.330212 7.062232 7.206423 5.852622 4.589165 6.152746 8.534596 8.296183 6.181228 6.731340 8.952678 2.179574 8.515609 8.120662 7.555717 1.103309 9.384991 9.229382 5.549850 3.781430 6.210934 2.531342 2.518490 9.569601 8.703319 8.013013 0.000000 2.127848 4.834044 2.752782 10.460769 6.472769 6.972818 5.095709 4.142739 6.211013 8.381696 7.521822 5.042949 7.116802 9.064096 2.191094 7.474925 8.482086 6.338506 1.114620 9.081072 8.548176 4.212964 2.621757 6.849599 3.111439 2.535242 8.468435 9.237362 6.624378 1.795481 0.000000 10.179917 6.210545 8.476030 1.015228 5.896547 4.574213 7.079264 7.146157 4.847553 3.369761 6.313982 8.352163 4.042813 2.105865 8.975240 7.702910 2.654951 8.629408 10.271934 3.682562 5.721372 9.269761 9.202691 4.771684 8.252575 9.293412 8.197655 2.450608 9.694204 10.756357 11.033160 0.000000 10.230161 6.256164 8.308904 1.015366 5.132276 4.091597 6.489011 6.911421 4.868535 2.677045 5.183833 7.591885 4.556854 2.109298 9.073640 6.507065 3.378022 7.609492 10.361662 2.463462 4.396559 8.605384 8.892046 5.520296 8.514504 9.433140 6.837218 3.694411 8.619553 11.000825 10.998096 1.742970 0.000000 0.994490 3.802908 2.400276 8.977373 5.236963 5.638907 4.062205 3.223612 4.966798 6.961415 6.291234 4.252295 5.875834 7.629965 2.487579 6.411355 7.136293 5.499995 1.991552 7.641793 7.231140 3.743546 2.789009 5.752081 2.742879 3.548850 7.410881 7.916406 5.969066 2.854085 2.524106 9.558601 9.485571 0.000000 0.5165067 0.2556970 0.1777545 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= 211 211 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9262 LenP2D= 30175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.31D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -818.726028471355 -818.792290010873 -0.066261539519 -818.957904683427 -0.165614672554 -818.966816842896 -0.008912159469 -819.010343767760 -0.043526924864 -819.013067317776 -0.002723550016 -819.013290386811 -0.000223069035 -819.013355341491 -0.000064954680 -819.013359356050 -0.000004014559 -819.013511791778 -0.000152435729 -819.013512137319 -0.000000345541 -819.013512162918 -0.000000025599 -819.013512276241 -0.000000113323 -819.013512281220 -0.000000004979 -819.013512281604 -0.000000000384 -819.013512281642 -0.000000000038 -819.013512281670 -0.000000000028 -819.013512282 17 8.154789161744e+02 -4.559070005149e+03 1.598733153542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16250286e+00 1.09000910e+00 -1.98212418e-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 8 7 7 7 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 -0.008223318 -0.002313216 0.024572287 0.001770109 -0.003203854 0.001952446 0.010485656 -0.012500578 -0.006067913 -0.010880806 -0.001509879 0.006307914 0.012399374 -0.000824822 -0.000044812 0.002146332 0.007645814 0.000763062 -0.008602076 -0.012709225 -0.000517893 -0.008901045 0.007565717 0.003626003 -0.014442820 -0.012607070 -0.002059767 -0.005306716 0.002324031 -0.000513494 0.008729738 -0.006522363 0.000831168 -0.008689808 -0.008466348 -0.000977768 -0.014130049 -0.000463285 -0.000781504 0.019263412 -0.003196590 -0.003476512 0.002314865 -0.003586072 0.002469041 -0.000804968 0.012389585 -0.000234876 0.011842644 0.002767195 0.000771239 -0.002486277 0.011809395 -0.000457490 0.000592687 -0.009130489 -0.004735793 0.005104499 0.002178981 0.000337800 0.000740634 0.002743178 0.000015499 -0.003430106 0.000474774 0.000775374 -0.003136650 0.003009176 0.001202876 -0.002014388 -0.000193226 -0.000127075 -0.005385915 0.007359110 -0.007079905 0.000845145 0.002603069 -0.000899743 0.001837340 0.003512700 0.000137988 0.003934426 -0.004174975 0.000261564 -0.003284388 0.003139980 -0.000179359 0.003302604 0.003493109 -0.005516012 0.000823781 0.002045883 -0.009813591 0.005810351 -0.010979369 -0.000447899 0.003969845 0.011751741 -0.001271833 0.003805886 0.005567924 0.001178975 0.024572287 0.006572087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.024613654255 -819.024628006421 -0.000014352166 -819.024627782997 0.000000223424 -819.024628119161 -0.000000336164 -819.024628139817 -0.000000020655 -819.024628150128 -0.000000010311 -819.024628150367 -0.000000000239 -819.024628150483 -0.000000000116 -819.024628150457 0.000000000026 -819.024628150 9 8.149469446429e+02 -4.556386772219e+03 1.597777411080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 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 -18.743607 -14.017984 -14.007727 -13.977534 -9.970465 -9.949181 -9.938946 -9.925022 -9.924964 -9.924886 -9.924344 -9.918176 -9.914803 -9.914514 -9.912352 -9.911934 -9.900978 -9.895876 -9.895513 -0.915121 -0.881741 -0.840136 -0.822214 -0.784641 -0.750622 -0.707976 -0.698762 -0.670159 -0.659783 -0.647639 -0.583398 -0.580659 -0.562868 -0.555315 -0.531518 -0.507103 -0.490887 -0.477363 -0.462462 -0.446726 -0.436677 -0.427537 -0.424255 -0.409437 -0.404963 -0.388489 -0.383145 -0.378176 -0.373449 -0.370157 -0.351036 -0.344960 -0.334485 -0.332809 -0.326304 -0.316563 -0.305132 -0.302458 -0.283866 -0.265882 -0.254050 -0.230227 -0.215252 -0.205659 -0.200935 -0.197660 -0.156387 -0.068239 -0.065021 -0.018405 -0.000829 0.036438 0.047396 0.056089 0.070708 0.088897 0.090888 0.101797 0.106441 0.110612 0.121684 0.128047 0.134877 0.136169 0.145940 0.153991 0.159140 0.165468 0.171771 0.176634 0.193523 0.196337 0.201714 0.205360 0.212035 0.216404 0.222730 0.234993 0.247866 0.251094 0.257541 0.263370 0.271940 0.277291 0.284768 0.286708 0.291971 0.293781 0.302182 0.316444 0.319044 0.328654 0.332403 0.340129 0.344473 0.345796 0.349402 0.360378 0.368086 0.369749 0.375676 0.378210 0.380661 0.383783 0.390142 0.395275 0.405277 0.408931 0.413856 0.424325 0.427936 0.440423 0.445567 0.452976 0.460127 0.471397 0.475800 0.487778 0.506417 0.515278 0.519995 0.543808 0.547649 0.558731 0.571001 0.583153 0.598048 0.609046 0.619729 0.627234 0.646322 0.662187 0.674634 0.680298 0.688404 0.708515 0.728484 0.736532 0.751331 0.778332 0.790280 0.807285 0.822825 0.850023 0.864386 0.877608 0.905521 0.912963 0.915618 0.922211 0.938753 0.948148 0.968970 0.975908 0.994382 0.997387 1.005603 1.021248 1.031614 1.059891 1.061980 1.079640 1.104757 1.135388 1.149540 1.173196 1.189007 1.196849 1.209293 1.224073 1.252020 1.270916 1.287183 1.306629 1.381281 1.405767 1.445653 1.490757 1.522740 1.597676 1.643588 22.263504 22.458392 22.495341 22.521186 22.567263 22.591333 22.608786 22.626367 22.644204 22.676305 22.709043 22.729739 22.753275 22.780821 22.812892 31.492219 31.529374 31.605147 41.494573 29.119090 22.046180 22.047137 22.045166 15.955104 15.957087 15.959880 15.953346 15.957974 15.953875 15.952914 15.954297 15.955246 15.955703 15.952886 15.954085 15.954701 15.953501 15.954155 2.463072 1.873829 1.837304 1.871922 1.553733 1.647574 1.610726 1.614016 1.668109 1.657985 1.747992 1.581051 1.548656 1.539055 1.521906 1.454211 1.514940 1.236207 1.345086 1.434955 1.556382 1.454195 1.354164 1.374783 1.538467 1.178372 1.395802 1.317219 1.454348 1.311154 1.027426 1.484510 1.557605 1.110763 1.280500 1.336495 1.175964 1.478554 1.486513 1.318569 2.047172 1.148806 1.258973 1.684753 1.744358 1.545873 1.936738 1.610360 1.487635 1.451894 1.533605 1.558268 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0.19379 0.04575 -0.38134 1.08195 -0.20103 -0.25837 -0.26189 -0.01685 -0.09443 0.00760 0.57945 0.16011 0.01530 0.27051 0.22254 -0.04733 -0.19807 0.30764 0.08509 0.06727 -0.11377 0.00147 0.14506 0.30052 0.04774 -0.02965 -0.00470 -0.01430 -0.01068 -0.00574 0.00325 0.02907 0.01510 -0.00772 -0.00713 0.01611 -0.01294 0.00176 -0.01525 0.00043 0.00277 0.02707 -0.02195 -0.06115 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|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 1.13236 0.85949 0.94791 0.90309 1.23032 1.18238 1.02211 0.44179 0.39346 0.32637 1.15963 0.83040 0.87257 0.75390 0.94151 1.12266 0.89517 -0.02898 0.22520 0.29868 1.15913 0.83115 0.81458 0.75428 0.96908 0.95988 1.17920 0.16462 0.13952 0.45984 1.15902 0.83143 0.80918 0.75809 0.95087 0.97894 1.22672 0.20204 0.22088 0.57019 1.17435 0.81375 0.75145 0.47074 0.91012 0.92357 0.76898 -0.21464 -0.11773 0.21464 1.17430 0.81376 0.74831 0.45340 0.91713 0.90938 0.79165 -0.19598 -0.17259 0.21403 1.17429 0.81380 0.74610 0.48859 0.91879 0.90122 0.79964 -0.23153 -0.02818 0.22220 1.17435 0.81394 0.76866 0.29664 0.84356 0.91431 0.80176 -0.00955 0.20768 0.19966 1.17432 0.81386 0.75840 0.39940 0.85680 0.92953 0.80890 0.07571 0.05068 0.22147 1.17424 0.81405 0.73533 0.57717 0.90937 0.91187 0.83267 0.20654 0.15394 0.27819 1.17436 0.81399 0.75115 0.55143 0.94231 0.91612 0.76037 0.17628 0.04200 0.24344 1.17436 0.81400 0.74956 0.56034 0.93020 0.92196 0.76545 0.14529 0.05337 0.25883 1.17439 0.81400 0.75411 0.53983 0.92127 0.93713 0.75392 0.00981 0.17294 0.23272 1.17442 0.81403 0.76487 0.32429 0.82706 0.94959 0.78329 -0.05612 -0.28757 0.18130 1.17430 0.81427 0.73315 0.62162 0.90694 0.79694 0.93987 0.08652 0.09913 0.21778 1.17441 0.81410 0.75433 0.53348 0.91335 0.94065 0.75111 -0.00624 0.13470 0.24316 1.17433 0.81410 0.74433 0.57742 0.92625 0.90224 0.80063 0.16819 0.07972 0.26812 1.17440 0.81412 0.75343 0.53940 0.92036 0.93056 0.75714 0.04937 0.08281 0.24060 1.17442 0.81427 0.74386 0.59984 0.90640 0.95326 0.72144 0.11010 0.23147 0.04991 0.51820 0.27503 0.51892 0.25740 0.51931 0.27874 0.50024 0.21017 0.51347 0.23212 0.50480 0.21473 0.51181 0.28145 0.51593 0.25496 0.51507 0.26549 0.51586 0.25447 0.51538 0.26645 0.51484 0.31170 0.49580 0.19787 0.49603 0.20074 0.48223 0.16895 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 O N N N 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 -0.439299 -0.070753 -0.431273 -0.707375 0.304773 0.346614 0.195063 -0.011008 -0.089060 -0.593366 -0.371455 -0.373366 -0.310118 0.524836 -0.390509 -0.253049 -0.455334 -0.262181 -0.304970 0.206769 0.223675 0.201944 0.289596 0.254411 0.280469 0.206737 0.229110 0.219439 0.229665 0.218169 0.173460 0.306337 0.303234 0.348814 0.00000 1.27175161e+00 1.04295837e+00 -7.50636069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2325 2.6509 -1.9079 4.5953 -86.4706 -100.6472 -120.5483 -8.3015 16.4225 4.3773 16.0847 1.9082 -17.9929 -8.3015 16.4225 4.3773 205.4183 30.8796 -7.7959 30.5568 17.7982 -43.8638 7.8536 6.1277 -9.4496 -26.6471 -4277.0040 -2322.9358 -284.2405 -342.9271 361.5715 -143.3287 88.0592 -56.2965 99.6751 -1129.5829 -1015.6085 -548.1137 122.9907 51.6461 -56.6968 0 -819.0246282 4.746E-9 2.067E-5 11.9586164,1.4186702,-13.3772867,-6.1719427,12.2097251,3.2544344 C01 [X(C15H15N3O1)] 1.2717516 1.0429584 -0.7506361 @ 0.000008637 0.000057947 0.000037619 0.000042087 -0.000019902 0.000014674 0.000062829 -0.000004409 -0.000038209 0.000002811 -0.000004474 0.000001451 -0.000012396 -0.000003844 -0.000000046 0.000032105 -0.000013053 0.000000116 0.000019378 0.000009988 -0.000005574 -0.000071796 0.000030629 -0.000001068 -0.000043883 -0.000000837 -0.000009954 -0.000007370 -0.000006965 0.000005248 -0.000009160 0.000012734 -0.000000767 0.000009829 0.000007385 0.000005504 0.000014844 0.000010210 0.000006551 0.000006954 -0.000010653 -0.000004999 -0.000063299 0.000037498 0.000015670 -0.000001968 -0.000005092 0.000005308 -0.000025637 0.000004614 -0.000009679 0.000006684 -0.000003610 -0.000001782 0.000009829 -0.000021424 -0.000094618 -0.000007064 -0.000004146 -0.000001034 0.000001487 -0.000005283 0.000004411 0.000000851 -0.000000193 0.000000795 -0.000005988 -0.000002886 0.000026117 0.000009566 -0.000007657 0.000000733 0.000007388 -0.000006951 0.000000809 0.000003731 -0.000004798 -0.000007460 0.000007932 -0.000006795 -0.000002426 -0.000009289 -0.000003202 0.000002004 0.000003423 -0.000005364 0.000005392 0.000006161 -0.000003548 0.000002599 0.000013816 0.000000047 0.000026352 0.000001527 0.000004091 0.000003635 0.000000754 -0.000009955 -0.000009166 -0.000014775 -0.000020103 0.000021792 238.1799999999999 AuxInfo=1/0/N:16,18,11,12,17,13,15,19,10,14,5,7,6,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:34ON2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s7;s2s6;s6;s5;s7;s9;s4s10;s3;s11;s13s14;s12s16;s1s15;s10;s11;s12;s3;s13;s15;s15;s16;s17;s18;s19;s19;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000287377 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:16,18,11,12,17,13,15,19,10,14,5,7,6,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:34ON2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s7;s2s6;s6;s5;s7;s9;s4s10;s3;s11;s13s14;s12s16;s1s15;s10;s11;s12;s3;s13;s15;s15;s16;s17;s18;s19;s19;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16712.inp" -scrdir="/scratch/" chk=000287377-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287377 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 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| 0.000186 0.000048 0.097887 0.024534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.382435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.6378224682 220 516 220 67 67 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 34 34 34 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 0 238.1799999999999 AuxInfo=1/0/N:16,18,11,12,17,13,15,19,10,14,5,7,6,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:34ON2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s7;s2s6;s6;s5;s7;s9;s4s10;s3;s11;s13s14;s12s16;s1s15;s10;s11;s12;s3;s13;s15;s15;s16;s17;s18;s19;s19;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348793 0.000000 2.916388 2.347537 0.000000 9.660355 5.651468 7.829215 0.000000 6.105373 2.879876 3.776999 4.996903 0.000000 6.412433 2.496591 4.248649 3.754404 1.466011 0.000000 4.912984 2.466747 2.478886 6.247352 1.441763 2.505447 0.000000 3.914670 1.334557 1.404807 6.459862 2.497121 2.843913 1.471226 0.000000 5.590005 1.395233 3.633765 4.258401 2.479258 1.440085 2.821159 2.357153 0.000000 7.733844 3.769197 5.665943 2.450584 2.546488 1.421799 3.833838 4.262038 2.468174 0.000000 7.214938 4.306244 4.940538 5.326862 1.427568 2.540263 2.462350 3.797343 3.813368 3.028022 0.000000 5.120330 3.767582 2.923825 7.468826 2.476027 3.809286 1.427162 2.543202 4.247613 5.020074 2.815956 0.000000 6.364319 2.414476 4.760325 3.724896 3.787561 2.468488 4.247009 3.639210 1.426228 2.822657 5.005087 5.673017 0.000000 8.303446 4.254046 6.440671 1.398073 3.836193 2.472372 4.975824 5.081786 2.860450 1.413501 4.440852 6.267917 2.454773 0.000000 2.483105 2.820280 1.474713 8.462391 5.018504 5.180482 3.854938 2.522308 4.214277 6.539532 6.286757 4.396664 5.003195 7.067283 0.000000 7.350432 5.145626 5.165727 6.708823 2.468934 3.823245 2.843879 4.314539 4.946484 4.428706 1.401237 2.440395 6.242265 5.840989 6.615750 0.000000 7.675832 3.705809 6.041641 2.450332 4.312770 2.848309 5.128890 4.814412 2.459870 2.453167 5.260835 6.530206 1.395780 1.434511 6.383922 6.617792 0.000000 6.402064 4.931292 4.325202 7.673394 2.860540 4.325887 2.464917 3.824895 5.125429 5.266481 2.445407 1.401854 6.527531 6.635535 5.797639 1.421723 7.168938 0.000000 1.463795 4.157019 2.463875 9.761554 6.147160 6.441793 4.875177 3.717298 5.530731 7.813479 7.320698 5.111344 6.303404 8.370199 1.539220 7.467069 7.681725 6.474220 0.000000 8.476251 4.675866 6.346637 2.670784 2.800565 2.189026 4.226941 4.953185 3.466778 1.096071 2.723906 5.197398 3.918554 2.161656 7.359297 4.071107 3.440535 5.146732 8.595386 0.000000 8.153380 4.966422 5.912331 4.708619 2.185808 2.775824 3.457901 4.678996 4.196869 2.706986 1.094159 3.909949 5.173376 4.069281 7.197706 2.154054 5.133161 3.430264 8.287510 2.039139 0.000000 4.527593 4.122604 2.610498 8.422550 3.475152 4.697588 2.196926 2.793791 4.887974 5.988574 3.911231 1.095955 6.285880 7.168633 3.998623 3.424219 7.281659 2.149575 4.459748 6.245818 5.004973 0.000000 3.293583 3.232208 1.021170 8.494887 4.056853 4.805352 2.640432 2.077823 4.416843 6.220420 5.011885 2.576704 5.634311 7.129294 2.132725 4.969160 6.861933 3.923370 2.758455 6.778180 6.054271 1.965771 0.000000 6.079955 2.592081 4.795029 4.621838 4.638917 3.446679 4.835738 3.924157 2.160912 3.916649 5.943466 6.234087 1.094309 3.456602 4.706774 7.106823 2.175146 7.234701 5.949844 5.012646 6.202446 6.696617 5.743572 0.000000 2.741146 2.356028 2.078551 7.824923 4.976633 4.839406 4.041684 2.586160 3.670840 6.106326 6.342783 4.866846 4.223030 6.448881 1.101531 6.879682 5.617247 6.246203 2.189556 7.021466 7.150095 4.666848 2.985369 3.788465 0.000000 3.439380 3.312160 2.150395 8.807763 5.494396 5.623008 4.373566 3.095580 4.644930 6.946223 6.744217 4.891161 5.351649 7.430631 1.111353 7.070010 6.713288 6.257517 2.187425 7.770665 7.637304 4.487717 2.544997 5.002453 1.785604 0.000000 8.359496 6.216745 6.237940 7.185177 3.458058 4.705846 3.939345 5.409922 5.928097 5.081529 2.167811 3.432345 7.165426 6.483625 7.695295 1.095475 7.405935 2.185274 8.508989 4.515621 2.477157 4.324276 5.985850 8.079010 7.974163 8.134759 0.000000 8.376145 4.580168 6.926684 2.681102 5.409708 3.945332 6.193776 5.774753 3.453241 3.445524 6.337701 7.604155 2.166431 2.193229 7.106356 7.703891 1.097034 8.265086 8.375495 4.342166 6.151004 8.324656 7.791068 2.516076 6.250432 7.391993 8.470540 0.000000 6.834661 5.899226 4.976539 8.727987 3.955722 5.420907 3.456406 4.710927 6.189776 6.339939 3.437144 2.170340 7.600466 7.718489 6.419360 2.187769 8.263066 1.095261 6.917123 6.159898 4.331386 2.472008 4.399237 8.275550 6.987582 6.855165 2.518830 9.358922 0.000000 2.064989 4.797580 3.421045 10.330212 7.062232 7.206423 5.852623 4.589165 6.152746 8.534597 8.296182 6.181229 6.731340 8.952677 2.179574 8.515609 8.120662 7.555717 1.103310 9.384991 9.229383 5.549850 3.781430 6.210934 2.531343 2.518490 9.569601 8.703319 8.013014 0.000000 2.127847 4.834043 2.752782 10.460769 6.472769 6.972819 5.095710 4.142739 6.211012 8.381696 7.521822 5.042949 7.116802 9.064095 2.191093 7.474924 8.482086 6.338506 1.114620 9.081072 8.548177 4.212964 2.621757 6.849599 3.111439 2.535242 8.468435 9.237362 6.624378 1.795482 0.000000 10.179918 6.210545 8.476030 1.015229 5.896547 4.574213 7.079264 7.146157 4.847554 3.369761 6.313983 8.352163 4.042813 2.105866 8.975241 7.702911 2.654951 8.629407 10.271934 3.682562 5.721372 9.269760 9.202691 4.771685 8.252575 9.293412 8.197655 2.450609 9.694204 10.756357 11.033160 0.000000 10.230161 6.256163 8.308903 1.015366 5.132275 4.091596 6.489010 6.911421 4.868535 2.677044 5.183833 7.591885 4.556853 2.109298 9.073640 6.507065 3.378022 7.609491 10.361661 2.463461 4.396558 8.605383 8.892045 5.520296 8.514503 9.433139 6.837218 3.694411 8.619553 11.000824 10.998095 1.742970 0.000000 0.994489 3.802908 2.400276 8.977373 5.236963 5.638907 4.062206 3.223612 4.966798 6.961416 6.291233 4.252295 5.875834 7.629964 2.487579 6.411354 7.136293 5.499994 1.991552 7.641793 7.231140 3.743545 2.789009 5.752081 2.742879 3.548850 7.410881 7.916407 5.969066 2.854085 2.524105 9.558601 9.485571 0.000000 C15H15N3O 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 0 238.1799999999999 AuxInfo=1/0/N:16,18,11,12,17,13,15,19,10,14,5,7,6,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:34ON2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s7;s2s6;s6;s5;s7;s9;s4s10;s3;s11;s13s14;s12s16;s1s15;s10;s11;s12;s3;s13;s15;s15;s16;s17;s18;s19;s19;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5165068 0.2556970 0.1777545 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= 10440 NPrTT= 53745 LenC2= 9262 LenP2D= 30175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.31D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -818.745383371344 -818.801632831143 -0.056249459799 -818.956400120874 -0.154767289730 -818.964904199029 -0.008504078156 -819.021417203734 -0.056513004705 -819.024245674121 -0.002828470386 -819.024497899217 -0.000252225096 -819.024598263821 -0.000100364604 -819.024605528238 -0.000007264417 -819.024597276489 0.000008251749 -819.024597715852 -0.000000439362 -819.024597719300 -0.000000003448 -819.024597874119 -0.000000154820 -819.024597881643 -0.000000007524 -819.024597882166 -0.000000000523 -819.024597882267 -0.000000000101 -819.024597882285 -0.000000000018 -819.024597882 17 8.149471132737e+02 -4.556387062958e+03 1.597777529334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907123. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 9.58D+02 1.93D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.14D+02 2.42D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.25D+00 1.07D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.79D-04 2.78D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.58D-08 2.90D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.80D-12 5.39D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.78D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.870 -31.094 243.779 15.086 6.482 88.924 608.196 -91.418 517.827 39.037 15.214 141.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2391.100S 2018-04-15T12:00:37.000+02:00 -18.74361 -14.01799 -14.00773 -13.97753 -9.97046 -9.94918 -9.93895 -9.92502 -9.92497 -9.92488 -9.92434 -9.91817 -9.91480 -9.91451 -9.91235 -9.91193 -9.90097 -9.89588 -9.89551 -0.91512 -0.88174 -0.84013 -0.82221 -0.78464 -0.75061 -0.70797 -0.69876 -0.67016 -0.65978 -0.64764 -0.58340 -0.58066 -0.56287 -0.55532 -0.53152 -0.50710 -0.49089 -0.47736 -0.46246 -0.44673 -0.43668 -0.42754 -0.42426 -0.40944 -0.40496 -0.38849 -0.38314 -0.37818 -0.37345 -0.37016 -0.35104 -0.34496 -0.33448 -0.33281 -0.32631 -0.31656 -0.30513 -0.30245 -0.28386 -0.26588 -0.25405 -0.23022 -0.21525 -0.20566 -0.20094 -0.19766 -0.15639 -0.06824 -0.06502 -0.01840 -0.00083 0.03644 0.04739 0.05609 0.07070 0.08890 0.09089 0.10179 0.10644 0.11061 0.12168 0.12805 0.13487 0.13617 0.14594 0.15399 0.15914 0.16546 0.17177 0.17663 0.19352 0.19633 0.20171 0.20537 0.21204 0.21640 0.22271 0.23499 0.24786 0.25111 0.25754 0.26336 0.27194 0.27732 0.28476 0.28672 0.29195 0.29378 0.30219 0.31645 0.31905 0.32865 0.33240 0.34014 0.34447 0.34579 0.34940 0.36038 0.36808 0.36976 0.37567 0.37824 0.38065 0.38380 0.39014 0.39528 0.40525 0.40893 0.41387 0.42432 0.42795 0.44043 0.44558 0.45297 0.46012 0.47145 0.47578 0.48778 0.50644 0.51528 0.52000 0.54381 0.54762 0.55873 0.57102 0.58316 0.59806 0.60906 0.61976 0.62724 0.64634 0.66219 0.67464 0.68029 0.68840 0.70852 0.72849 0.73653 0.75132 0.77834 0.79028 0.80729 0.82284 0.85003 0.86436 0.87760 0.90552 0.91295 0.91562 0.92221 0.93876 0.94815 0.96896 0.97590 0.99439 0.99740 1.00558 1.02123 1.03164 1.05989 1.06198 1.07962 1.10476 1.13540 1.14951 1.17320 1.18899 1.19684 1.20930 1.22405 1.25201 1.27093 1.28720 1.30663 1.38127 1.40577 1.44566 1.49075 1.52274 1.59764 1.64359 22.26351 22.45839 22.49533 22.52119 22.56726 22.59134 22.60878 22.62637 22.64421 22.67631 22.70905 22.72974 22.75328 22.78083 22.81290 31.49222 31.52937 31.60515 41.49458 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 O N N N 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 -0.439300 -0.070688 -0.431230 -0.707413 0.304842 0.346494 0.195225 -0.011104 -0.089003 -0.593100 -0.371519 -0.373512 -0.310199 0.524893 -0.390513 -0.253011 -0.455523 -0.262220 -0.304975 0.206743 0.223701 0.201949 0.289588 0.254418 0.280458 0.206732 0.229098 0.219456 0.229682 0.218180 0.173465 0.306339 0.303242 0.348806 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 O N N N C C C C C C C C C C C C C C C -0.090494 -0.070688 -0.141641 -0.097832 0.304842 0.346494 0.195225 -0.011104 -0.089003 -0.386357 -0.147819 -0.171563 -0.055781 0.524893 0.096677 -0.023913 -0.236067 -0.032538 0.086670 0.00000 1.33954429e+00 9.84562716e-01 -7.10210611e-01 2.96869736e+02 -3.10944096e+01 2.43778928e+02 1.50857577e+01 6.48185602e+00 8.89240529e+01 -6.3552 -3.8916 -0.0002 0.0003 0.0005 5.9803 20.1232 44.7443 63.8025 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 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 20.0082 44.7074 63.7982 85.0998 116.8544 121.8930 174.4608 196.2846 212.5289 248.8537 256.8104 300.1321 332.1748 361.3097 368.1963 389.7556 397.9586 403.2518 419.6734 435.0723 450.3170 472.2759 499.7154 515.3598 548.0128 587.2560 618.4578 626.9755 648.9128 655.1199 713.3317 736.5068 747.7062 770.3528 782.5730 828.5981 850.8522 859.5060 867.2000 876.9803 882.5808 899.3531 947.1644 961.0445 986.0960 1001.9461 1005.9965 1041.7438 1047.9402 1055.0285 1090.4108 1112.6275 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