Gaussian 09 GINC-KIMIK2019 CBGUSER 000284874 EM64L-G09RevD.01 29-Mar-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,17,20,15,16,18,19,10,11,13,14,7,6,8,5,9,12,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:39OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;;s2s4s8;s6;s6;s1s3s5;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s1;s21;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s21;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17485.inp" -scrdir="/scratch/" chk=000284874.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 000284874 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 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 0 0 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 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 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 R39 R40 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 12 21 9 12 5 9 24 7 12 7 10 11 23 9 13 14 15 25 16 26 18 27 19 28 17 29 17 30 31 20 32 20 33 36 22 34 35 37 38 39 1.3656 1.4679 1.2117 1.2065 1.4233 1.4176 1.0225 1.3474 1.5112 1.4702 1.4062 1.4041 1.094 1.4969 1.4009 1.4009 1.3963 1.088 1.3971 1.093 1.3979 1.0917 1.3974 1.0902 1.3992 1.0887 1.3982 1.0892 1.0879 1.3988 1.0897 1.3995 1.0894 1.0901 1.5133 1.1052 1.105 1.0956 1.1013 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 12 5 5 9 4 4 7 7 7 10 5 5 6 9 9 13 2 2 4 6 6 15 6 6 16 1 1 3 8 8 18 8 8 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 1 22 22 34 21 21 21 37 37 38 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 9 24 24 7 12 12 10 11 11 6 23 23 13 14 14 4 8 8 15 25 25 16 26 26 3 5 5 18 27 27 19 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 36 36 22 34 35 34 35 35 37 38 39 38 39 39 117.5648 124.9374 115.9651 119.0954 121.1113 117.0253 121.8588 118.9811 121.3126 119.6867 125.0667 120.9589 113.9734 118.7777 120.532 120.6566 121.8257 125.2987 112.8707 119.9777 120.0087 120.0108 119.9569 120.0744 119.9684 124.4669 108.447 126.9487 119.4891 120.1003 120.4087 119.4986 120.3297 120.1665 120.2349 119.8385 119.9266 120.2905 119.6673 120.0422 119.852 120.0483 120.0997 120.0789 119.8396 120.0806 120.0778 119.9039 120.0179 120.1955 119.9108 119.8932 109.8147 100.3847 108.2227 113.5587 113.0867 110.9139 111.5554 111.0751 111.5614 107.6009 107.9563 106.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 9 9 24 24 5 5 24 24 4 4 12 12 4 4 7 7 10 10 11 11 7 7 11 11 7 7 10 10 13 13 14 14 9 9 14 14 9 9 13 13 6 6 25 25 6 6 26 26 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 33 1 1 1 34 34 34 35 35 35 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 21 21 21 5 5 5 5 9 9 9 9 7 7 7 7 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 3 5 22 34 35 7 12 7 12 2 8 2 8 6 23 6 23 1 3 1 3 5 23 5 23 15 25 15 25 16 26 16 26 2 4 2 4 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 32 20 32 20 33 20 33 16 31 16 31 15 31 15 31 19 36 19 36 18 36 18 36 37 38 39 37 38 39 37 38 39 -5.2804 178.7291 76.9768 -163.1589 -46.9015 -179.6645 1.098 0.8631 -178.3744 -1.5527 179.2161 177.9045 -1.3267 -179.8124 0.5639 -0.6121 179.7642 -87.2861 96.8504 93.4825 -82.381 -129.5 50.1468 52.1153 -128.2379 -178.7966 1.8176 -0.3851 -179.7709 178.5064 -1.6915 0.1329 179.935 -62.3197 116.8799 115.5807 -65.2197 178.6192 -0.881 0.7215 -178.7787 -178.3506 0.8179 -0.4899 178.6786 0.409 -179.6221 179.7948 -0.2362 0.0966 -179.9391 -179.7056 0.2586 -0.4343 179.9206 179.0643 -0.5808 -0.0292 179.7178 -179.199 0.548 -0.179 179.8022 179.8521 -0.1667 -0.0748 179.944 179.9611 -0.0201 -0.0782 -179.8066 179.5661 -0.1623 0.312 -179.9595 -179.4347 0.2937 171.0184 -68.9378 50.1874 59.5413 179.5851 -61.2897 -67.9897 52.0541 171.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11704 LenP2D= 36851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00456 0.00533 0.00765 0.00932 0.01336 0.01457 0.01689 0.01737 0.01856 0.02036 0.02069 0.02074 0.02077 0.02090 0.02093 0.02100 0.02103 0.02106 0.02107 0.02108 0.02112 0.02115 0.02122 0.02123 0.02141 0.02215 0.02486 0.02548 0.03447 0.04882 0.05142 0.05560 0.05624 0.05842 0.06060 0.11624 0.13824 0.14443 0.15245 0.15661 0.15949 0.15993 0.15997 0.15998 0.15999 0.15999 0.16000 0.16002 0.16008 0.16009 0.16043 0.16109 0.20882 0.21840 0.21985 0.21996 0.22007 0.22154 0.22743 0.22979 0.23417 0.23566 0.23660 0.24487 0.24731 0.25070 0.25528 0.26141 0.29967 0.30972 0.32070 0.32621 0.33121 0.33143 0.33673 0.33879 0.34126 0.34269 0.34361 0.34611 0.34760 0.34807 0.34851 0.34882 0.34900 0.34967 0.34990 0.35017 0.35059 0.37866 0.40856 0.41461 0.41645 0.41661 0.41698 0.41939 0.43886 0.44820 0.45136 0.45268 0.45502 0.45845 0.45929 0.46141 0.46770 0.48356 0.51572 0.70506 0.80888 0.98686 RFO step: Lambda=-1.88791291D-07. 1 2 0.00096219 0.00000045 0.00000028 0.00000015 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 R39 R40 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 A64 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 2.62991 2.82569 2.39691 2.37087 2.69445 2.64576 1.93111 2.60383 2.83922 2.78014 2.70293 2.69889 2.08491 2.83996 2.68100 2.68432 2.66088 2.07453 2.66479 2.06422 2.66390 2.06917 2.66868 2.07275 2.67346 2.07048 2.67368 2.07096 2.07066 2.67511 2.06990 2.67258 2.07015 2.07043 2.89375 2.08191 2.08554 2.09028 2.08359 2.08598 2.02541 2.16603 2.04959 2.05905 2.06362 2.01155 2.20488 2.02695 2.19869 2.05713 2.34298 1.97854 1.95946 2.05195 2.14769 2.08328 2.12521 2.14104 2.01679 2.12081 2.07843 2.08389 2.10046 2.08529 2.09691 2.15545 1.92359 2.20315 2.10021 2.06406 2.11890 2.09805 2.10430 2.07959 2.09261 2.09253 2.09804 2.11219 2.08013 2.09075 2.08278 2.09951 2.10080 2.09646 2.09224 2.09448 2.09639 2.09175 2.09496 2.09172 2.09657 2.09483 1.93711 1.80470 1.88798 1.95718 1.94911 1.92151 1.91222 1.93467 1.93627 1.88934 1.88832 1.90183 -0.15171 3.03518 1.53534 -2.64613 -0.60863 2.57841 -0.64263 -0.42013 2.64201 -0.07773 3.08154 2.92010 -0.20382 3.01573 -0.04699 -0.03665 -3.09936 -0.73340 2.45502 2.32129 -0.77348 -2.80126 0.26208 0.37205 -2.84779 3.14148 0.01180 -0.02915 3.12435 3.13719 0.03063 0.02781 -3.07875 -0.40871 2.71503 2.70767 -0.45177 3.14047 0.00447 0.02312 -3.11288 -3.13526 -0.04768 -0.01930 3.06827 0.01113 -3.13459 3.14078 -0.00494 -0.00893 -3.13424 3.09740 -0.02791 -0.00889 3.13444 3.12693 -0.01293 0.00129 3.12912 -3.08705 0.04078 0.00870 3.13534 -3.12876 -0.00212 -0.00979 -3.13642 3.11542 -0.01121 -0.00932 -3.13894 3.13054 0.00092 0.01310 -3.14046 -3.11470 0.01493 3.04999 -1.14918 0.96626 1.04125 3.12526 -1.04249 -1.12494 0.95907 3.07450 -0.00008 0.00006 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00010 0.00006 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00009 -0.00004 0.00002 0.00003 -0.00002 -0.00008 0.00010 -0.00006 0.00008 -0.00002 0.00010 -0.00003 -0.00006 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0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00001 -0.00005 -0.00005 0.00008 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00008 0.00002 -0.00005 0.00004 -0.00005 -0.00005 0.00021 -0.00010 0.00006 0.00002 -0.00002 -0.00015 0.00010 -0.00033 -0.00008 0.00007 0.00032 0.00023 0.00048 0.00027 0.00000 0.00001 -0.00027 -0.00040 -0.00072 -0.00013 -0.00045 0.00048 0.00076 0.00013 0.00041 -0.00026 -0.00025 0.00007 0.00007 0.00029 0.00007 -0.00006 -0.00028 0.00062 0.00037 0.00093 0.00068 0.00014 0.00024 -0.00016 -0.00007 -0.00029 -0.00029 0.00002 0.00002 0.00002 -0.00008 0.00001 -0.00009 -0.00002 -0.00014 0.00020 0.00008 0.00018 0.00011 0.00008 0.00001 0.00010 0.00007 0.00009 0.00006 -0.00010 0.00007 0.00000 0.00017 0.00010 -0.00007 0.00023 0.00006 -0.00006 -0.00013 0.00001 -0.00006 -0.00008 -0.00001 -0.00005 0.00002 -0.00056 -0.00044 -0.00052 -0.00054 -0.00042 -0.00050 -0.00051 -0.00040 -0.00047 2.62960 2.82580 2.39686 2.37087 2.69448 2.64572 1.93109 2.60377 2.83947 2.78022 2.70290 2.69887 2.08489 2.84001 2.68103 2.68426 2.66089 2.07453 2.66480 2.06420 2.66389 2.06916 2.66869 2.07276 2.67344 2.07047 2.67369 2.07096 2.07065 2.67509 2.06990 2.67258 2.07015 2.07042 2.89369 2.08192 2.08554 2.09028 2.08356 2.08598 2.02570 2.16598 2.04947 2.05924 2.06356 2.01145 2.20506 2.02680 2.19888 2.05710 2.34311 1.97859 1.95929 2.05165 2.14808 2.08318 2.12513 2.14093 2.01698 2.12086 2.07841 2.08386 2.10045 2.08534 2.09687 2.15552 1.92361 2.20307 2.10030 2.06392 2.11896 2.09808 2.10451 2.07934 2.09260 2.09252 2.09805 2.11222 2.08013 2.09072 2.08274 2.09955 2.10081 2.09644 2.09222 2.09453 2.09643 2.09177 2.09490 2.09168 2.09665 2.09480 1.93711 1.80471 1.88798 1.95714 1.94917 1.92148 1.91230 1.93469 1.93622 1.88938 1.88827 1.90178 -0.15150 3.03508 1.53540 -2.64611 -0.60864 2.57826 -0.64253 -0.42047 2.64193 -0.07765 3.08186 2.92033 -0.20334 3.01600 -0.04699 -0.03664 -3.09963 -0.73380 2.45430 2.32115 -0.77393 -2.80078 0.26284 0.37218 -2.84738 3.14122 0.01155 -0.02909 3.12443 3.13748 0.03070 0.02775 -3.07903 -0.40809 2.71540 2.70860 -0.45109 3.14061 0.00470 0.02296 -3.11295 -3.13555 -0.04798 -0.01928 3.06829 0.01115 -3.13467 3.14078 -0.00503 -0.00895 -3.13438 3.09760 -0.02783 -0.00871 3.13454 3.12701 -0.01292 0.00139 3.12919 -3.08696 0.04084 0.00859 3.13540 -3.12876 -0.00195 -0.00969 -3.13649 3.11565 -0.01115 -0.00938 -3.13907 3.13055 0.00086 0.01302 -3.14046 -3.11475 0.01494 3.04944 -1.14962 0.96574 1.04071 3.12484 -1.04298 -1.12546 0.95867 3.07403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000024 0.003904 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024461e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 12 21 9 12 5 9 24 7 12 7 10 11 23 9 13 14 15 25 16 26 18 27 19 28 17 29 17 30 31 20 32 20 33 36 22 34 35 37 38 39 1.3917 1.4953 1.2684 1.2546 1.4258 1.4001 1.0219 1.3779 1.5025 1.4712 1.4303 1.4282 1.1033 1.5028 1.4187 1.4205 1.4081 1.0978 1.4101 1.0923 1.4097 1.095 1.4122 1.0969 1.4147 1.0956 1.4149 1.0959 1.0957 1.4156 1.0953 1.4143 1.0955 1.0956 1.5313 1.1017 1.1036 1.1061 1.1026 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 12 5 5 9 4 4 7 7 7 10 5 5 6 9 9 13 2 2 4 6 6 15 6 6 16 1 1 3 8 8 18 8 8 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 1 1 1 22 22 34 21 21 21 37 37 38 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 9 24 24 7 12 12 10 11 11 6 23 23 13 14 14 4 8 8 15 25 25 16 26 26 3 5 5 18 27 27 19 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 36 36 22 34 35 34 35 35 37 38 39 38 39 39 116.0472 124.1043 117.433 117.9746 118.2369 115.2536 126.3305 116.1355 125.9758 117.865 134.2429 113.3618 112.2686 117.5679 123.0536 119.3629 121.7658 122.6727 115.5533 121.5134 119.085 119.3981 120.3473 119.4782 120.144 123.498 110.2135 126.2314 120.3333 118.2621 121.4039 120.2095 120.5675 119.1518 119.8977 119.8931 120.2087 121.0194 119.1828 119.7913 119.3344 120.2932 120.3668 120.1181 119.8768 120.0051 120.1145 119.8487 120.0321 119.8469 120.1245 120.0251 110.9881 103.4019 108.1733 112.1381 111.6757 110.0946 109.5622 110.8484 110.9398 108.2511 108.1926 108.9667 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 9 9 24 24 5 5 24 24 4 4 12 12 4 4 7 7 10 10 11 11 7 7 11 11 7 7 10 10 13 13 14 14 9 9 14 14 9 9 13 13 6 6 25 25 6 6 26 26 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 33 1 1 1 34 34 34 35 35 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 12 12 21 21 21 5 5 5 5 9 9 9 9 7 7 7 7 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 3 5 22 34 35 7 12 7 12 2 8 2 8 6 23 6 23 1 3 1 3 5 23 5 23 15 25 15 25 16 26 16 26 2 4 2 4 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 32 20 32 20 33 20 33 16 31 16 31 15 31 15 31 19 36 19 36 18 36 18 36 37 38 39 37 38 39 37 38 -8.6921 173.9032 87.9686 -151.6121 -34.8717 147.7322 -36.82 -24.0719 151.3759 -4.4534 176.5591 167.3096 -11.6778 172.7884 -2.6922 -2.0997 -177.5803 -42.0207 140.6623 133.0001 -44.3169 -160.5006 15.0162 21.3169 -163.1663 179.9933 0.6759 -1.6704 179.0122 179.7478 1.7548 1.5935 -176.3995 -23.4176 155.5597 155.1381 -25.8846 179.9354 0.256 1.3244 -178.3549 -179.637 -2.732 -1.1061 175.7989 0.6378 -179.5985 179.9532 -0.2831 -0.5114 -179.5787 177.4681 -1.5991 -0.5094 179.59 179.1597 -0.7409 0.0739 179.2852 -176.8747 2.3366 0.4982 179.6415 -179.2647 -0.1214 -0.561 -179.7037 178.5006 -0.642 -0.534 -179.8478 179.3665 0.0526 0.7506 -179.9349 -178.4592 0.8553 174.7518 -65.8433 55.3624 59.6593 179.0643 -59.7301 -64.4545 54.9505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,17,20,15,16,18,19,10,11,13,14,7,6,8,5,9,12,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:39OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;;s2s4s8;s6;s6;s1s3s5;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s1;s21;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s21;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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7.123100 9.541940 8.094930 3.444700 4.672311 10.387981 10.302153 7.555215 2.173774 3.922731 11.776399 11.699703 12.386220 1.095346 3.441738 2.180493 7.901766 9.371378 7.861496 5.884425 10.047961 9.895059 2.525929 5.018233 12.466826 12.342770 13.477277 0.000000 6.631475 5.822109 8.367469 4.999661 6.357102 8.407161 7.018573 3.447140 4.742116 8.862941 9.495037 7.162539 3.922182 2.175857 10.230997 10.780490 11.122866 3.442155 1.095477 2.179685 7.663277 8.730260 6.537207 4.436631 8.258384 9.441915 5.016663 2.492058 10.699928 11.628172 12.181669 4.347803 0.000000 2.052631 3.738735 3.761733 4.442417 4.373098 6.396670 5.619224 4.944571 4.123820 7.656693 6.330199 3.263045 5.641941 5.493084 8.647514 7.498857 8.581571 6.706646 6.581094 7.127804 1.101700 2.197756 6.364559 5.225063 7.995759 5.595363 5.595947 5.331101 9.617760 7.723344 9.512126 7.414526 7.203649 0.000000 2.117373 3.438417 2.460984 4.448581 3.971027 5.695168 5.122791 5.390540 4.196651 7.080981 5.336813 2.552851 6.003018 6.239960 7.964438 6.463826 7.700584 7.267762 7.464657 7.921546 1.103620 2.193462 6.032030 5.402874 7.600292 4.414066 5.686615 6.139113 9.013562 6.543661 8.595521 7.903474 8.216898 1.807537 0.000000 7.814701 6.179354 9.351427 6.204738 7.625522 9.910928 8.446749 3.932145 5.433713 10.526493 10.889339 8.284072 3.440920 3.441539 11.932079 12.251569 12.738913 2.182005 2.179731 1.095623 8.642100 9.941849 8.021350 5.894122 9.991499 10.671720 4.358538 4.338499 12.479437 13.025234 13.826219 2.513238 2.510806 8.081257 8.948908 0.000000 3.445811 5.775089 4.121985 6.198573 5.588952 6.749849 6.507878 7.289387 6.240828 7.968440 6.222170 4.215292 8.072332 7.789247 8.608076 7.023921 8.186183 9.204248 8.956685 9.610674 2.168572 1.106129 7.463561 6.979326 8.567244 5.454194 7.943596 7.434881 9.598408 6.943374 8.917522 9.913828 9.494605 2.533949 2.559121 10.575520 0.000000 2.807400 5.337963 2.823395 5.333825 4.403163 5.097329 5.078690 6.954737 5.700767 6.298868 4.472525 3.079716 7.898567 7.461984 6.862917 5.236862 6.400515 9.142848 8.769239 9.536827 2.182290 1.102586 6.103706 6.091006 6.986503 3.759633 7.781791 6.999188 7.868888 5.197795 7.141861 9.933193 9.310238 3.110653 2.516926 10.569630 1.789730 0.000000 2.726571 5.524821 3.974377 5.288378 4.718930 5.804007 5.518515 6.597869 5.624965 6.868204 5.558766 3.648941 7.621019 6.826397 7.572317 6.408075 7.368278 8.699287 8.012586 8.879181 2.184401 1.103854 6.372071 5.888407 7.343138 5.042148 7.713797 6.270057 8.479953 6.565261 8.154303 9.549944 8.408256 2.554167 3.109581 9.838621 1.790096 1.795924 0.000000 0.4667688 0.1358892 0.1142899 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11586 LenP2D= 36207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.71D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.822949753300 -974.713569168649 0.109380584650 -975.096991439566 -0.383422270916 -975.113953895873 -0.016962456308 -975.251390976578 -0.137437080705 -975.259455722833 -0.008064746255 -975.261021846301 -0.001566123468 -975.261243651824 -0.000221805522 -975.261284471048 -0.000040819225 -975.261288050715 -0.000003579667 -975.261312577817 -0.000024527102 -975.261312827705 -0.000000249888 -975.261312936308 -0.000000108603 -975.261313084864 -0.000000148556 -975.261313102404 -0.000000017540 -975.261313103600 -0.000000001196 -975.261313103660 -0.000000000060 -975.261313103682 -0.000000000023 -975.261313104 18 9.715390857018e+02 -5.618342703474e+03 1.999574159049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.36354022e-01 -9.61333688e-01 9.55220540e-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 38 39 8 8 8 7 6 6 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 1 0.004992759 -0.007047482 0.016967017 -0.012707634 0.068690149 -0.027064101 -0.016811687 0.013343957 -0.064803166 -0.002606823 0.005335515 0.000486720 0.020059944 0.001456486 -0.006254433 0.010261873 -0.000827853 0.001011087 -0.009810397 -0.010213166 0.002931641 -0.009281608 0.004137571 -0.002553138 0.001461748 -0.069518062 0.026061497 -0.000598749 -0.004181969 0.003652081 0.001796217 0.004803802 -0.010419611 0.018558164 -0.016418657 0.048866705 0.000131469 0.003450743 -0.008756785 -0.004967090 -0.001875813 0.006874678 -0.004919790 -0.002961775 0.009235850 -0.004803602 0.003942630 -0.008106495 -0.010710392 0.001337754 -0.000314351 0.005299519 -0.000447766 -0.009358687 0.004672020 -0.002871682 0.009533789 0.010735594 -0.004331303 0.002165156 0.006895867 0.005818382 0.005561106 -0.010439913 -0.000231495 -0.005241217 0.006297007 -0.001709470 0.003571644 0.002967292 0.000365444 -0.000516697 0.003195140 -0.001753994 0.004176860 0.000249875 -0.001309122 -0.000549637 -0.001411014 0.000916221 -0.001717341 -0.002524142 0.000676281 0.002947482 -0.002760140 -0.001134837 0.004106960 -0.002178550 0.001246869 -0.003758274 -0.005485328 0.000305877 0.000019482 0.002320240 -0.000602199 -0.003058006 0.001584648 -0.000823559 0.003755023 -0.002592799 0.005927080 -0.004251083 -0.001087072 0.001860206 0.000454294 0.003564130 -0.001293689 0.000454805 -0.000294425 0.006785224 0.000434202 0.001116065 0.000088750 -0.001476201 -0.000168416 -0.000935050 0.004931141 0.069518062 0.013628612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.283841003085 -975.283875658352 -0.000034655266 -975.283872753543 0.000002904809 -975.283876006875 -0.000003253333 -975.283876056902 -0.000000050027 -975.283876067799 -0.000000010897 -975.283876068360 -0.000000000561 -975.283876068404 -0.000000000044 -975.283876068454 -0.000000000050 -975.283876068 9 9.704322898690e+02 -5.546953070588e+03 1.964545424501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.797686 -18.756862 -18.741908 -14.048019 -10.031171 -10.010510 -9.968201 -9.948378 -9.932025 -9.927844 -9.927162 -9.925309 -9.923341 -9.923033 -9.920143 -9.918158 -9.910842 -9.909516 -9.909067 -9.905648 -9.899293 -9.887685 -1.002925 -0.955804 -0.924959 -0.867978 -0.792599 -0.781210 -0.733433 -0.702966 -0.696414 -0.690210 -0.675806 -0.669418 -0.613872 -0.595367 -0.567542 -0.559812 -0.550279 -0.545755 -0.524711 -0.503214 -0.486110 -0.471891 -0.465618 -0.441311 -0.428828 -0.418734 -0.414001 -0.409768 -0.402190 -0.398631 -0.393769 -0.388305 -0.383343 -0.374689 -0.370034 -0.361927 -0.359615 -0.349240 -0.341060 -0.333727 -0.330416 -0.325243 -0.317882 -0.314415 -0.311529 -0.297352 -0.289562 -0.287951 -0.250524 -0.247979 -0.242820 -0.238554 -0.227451 -0.224906 -0.212527 -0.194366 -0.095628 -0.074963 -0.053212 -0.038470 -0.031241 -0.003449 0.026293 0.050746 0.067119 0.084292 0.094204 0.097291 0.100025 0.104742 0.112369 0.115757 0.119974 0.129336 0.131263 0.137735 0.146198 0.153266 0.153455 0.158557 0.161914 0.170366 0.173883 0.187815 0.190957 0.199509 0.202484 0.203230 0.207726 0.214571 0.219623 0.234391 0.235677 0.244516 0.249551 0.251731 0.257108 0.259315 0.267525 0.272714 0.279840 0.282459 0.285688 0.290951 0.302380 0.303165 0.309956 0.318282 0.320149 0.328019 0.330296 0.335592 0.343954 0.350494 0.353609 0.359202 0.363025 0.365555 0.370678 0.374650 0.380696 0.382681 0.386301 0.392256 0.392344 0.400244 0.404547 0.405444 0.408971 0.415817 0.422121 0.431586 0.438023 0.442719 0.451128 0.455867 0.466831 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198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13241 0.85927 0.95098 0.90277 1.22544 0.98952 1.19896 0.41129 0.17813 0.40920 1.13252 0.85916 0.97305 0.87118 1.30532 1.03915 1.02962 0.42990 0.33707 0.26932 1.13252 0.85915 0.97226 0.87479 1.04460 1.29796 1.03760 0.30303 0.43394 0.30256 1.15915 0.83109 0.82151 0.76006 0.95850 1.09517 1.06331 0.14708 0.35203 0.29803 1.17434 0.81401 0.75739 0.33002 0.82215 0.90218 0.84940 -0.09424 -0.07794 0.15318 1.17438 0.81393 0.75661 0.42677 0.89578 0.86777 0.83301 -0.14466 -0.07431 -0.00006 1.17437 0.81392 0.74727 0.61795 0.91895 0.89252 0.79855 0.05267 0.13412 0.28061 1.17436 0.81390 0.75291 0.47479 0.89776 0.79032 0.91759 -0.06356 0.21901 -0.23773 1.17452 0.81399 0.79079 0.24859 0.89757 0.77741 0.81655 0.08299 0.12621 0.09857 1.17440 0.81401 0.75306 0.55675 0.93068 0.85483 0.81850 0.10939 0.18665 0.20685 1.17440 0.81395 0.75519 0.58127 0.91655 0.86082 0.83047 0.03257 0.21598 0.20656 1.17458 0.81378 0.79708 0.29676 0.78806 0.87090 0.78967 0.11037 0.06524 0.11469 1.17440 0.81402 0.75569 0.56196 0.91137 0.74438 0.94876 0.03341 0.21023 0.19168 1.17439 0.81402 0.75103 0.56237 0.92713 0.76514 0.91831 0.13146 0.24223 0.08536 1.17441 0.81414 0.75345 0.53519 0.91684 0.86648 0.82510 0.00090 0.16665 0.19319 1.17442 0.81411 0.75480 0.53208 0.92852 0.85502 0.82097 0.05657 0.13334 0.17497 1.17443 0.81415 0.75653 0.53662 0.93865 0.84849 0.81031 0.14070 0.08332 0.13548 1.17442 0.81414 0.75614 0.52815 0.92676 0.75719 0.92083 0.07493 0.23006 0.04153 1.17442 0.81414 0.75578 0.52155 0.90763 0.76043 0.93616 -0.01814 0.23731 0.14298 1.17444 0.81416 0.75874 0.52599 0.93479 0.75138 0.90941 0.13841 0.23243 -0.01350 1.17445 0.81420 0.75227 0.60414 0.94513 0.68038 0.94715 0.13483 0.04750 0.15229 1.17423 0.81439 0.72765 0.67579 0.89326 0.90886 0.91572 0.16806 0.19034 0.19934 0.51488 0.28129 0.49508 0.19780 0.51675 0.26275 0.50702 0.18210 0.51011 0.21602 0.51622 0.25219 0.51626 0.25648 0.51577 0.25560 0.51581 0.25430 0.51520 0.25051 0.51547 0.25324 0.51604 0.25911 0.50996 0.24948 0.51524 0.25073 0.50721 0.27692 0.50845 0.24111 0.50885 0.26651 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 38 39 O O O N C C 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 H -0.257959 -0.246291 -0.258393 -0.485928 0.369500 0.450785 -0.430930 0.260641 0.172809 -0.405132 -0.387746 0.178877 -0.345896 -0.371440 -0.246352 -0.244790 -0.238682 -0.224154 -0.232249 -0.226230 -0.252351 -0.667630 0.203826 0.307121 0.220500 0.310878 0.273867 0.231593 0.227266 0.228633 0.229889 0.234285 0.231296 0.224848 0.240556 0.234029 0.215876 0.250436 0.224643 0.00000 7.24373893e-01 -5.60328126e-01 1.58226848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8412 -1.4242 4.0217 4.6468 -104.8556 -117.1644 -130.3195 -2.5629 0.3155 -4.7947 12.5909 0.2821 -12.8730 -2.5629 0.3155 -4.7947 74.3950 40.1803 2.9583 -15.2354 -42.0236 5.7289 38.4503 -17.5155 11.0808 10.7409 -8002.8356 -2218.3905 -747.3055 -266.9551 102.5096 -213.1039 164.3341 157.4205 230.4047 -2039.6939 -1641.6857 -522.8939 -37.9312 -15.9902 -87.2566 0 -975.2838761 5.458E-9 2.993E-5 9.3610236,0.2097547,-9.5707783,-1.9054293,0.2345747,-3.5647615 C01 [X(C18H17N1O3)] 0.7243739 -0.5603281 1.5822685 @ -0.000048009 -0.000088684 -0.000082116 0.000010226 -0.000021995 0.000040380 0.000048919 -0.000002000 -0.000010429 0.000015432 -0.000004187 -0.000022370 -0.000025550 -0.000121132 0.000033791 -0.000041269 -0.000004399 -0.000041137 0.000083693 0.000028554 0.000028593 -0.000003935 0.000007701 0.000083086 -0.000047631 0.000018295 -0.000056621 0.000013650 0.000022723 -0.000002424 0.000013621 -0.000022761 -0.000005434 0.000019132 0.000137869 0.000064167 0.000022138 -0.000018082 -0.000015356 -0.000026282 0.000010844 -0.000082420 -0.000014111 0.000008879 0.000014110 -0.000003937 -0.000004407 0.000005827 -0.000015221 -0.000013158 -0.000001342 -0.000002543 0.000004986 -0.000001423 0.000015044 -0.000008644 0.000004927 0.000011969 0.000001152 0.000003671 -0.000015663 0.000036618 0.000015482 0.000001140 0.000002515 -0.000020379 -0.000020948 0.000000442 -0.000015044 -0.000005642 0.000011072 0.000004386 -0.000002695 -0.000000741 0.000001571 -0.000018130 -0.000006116 0.000009143 -0.000010644 0.000002464 0.000007579 0.000024336 -0.000005753 0.000025348 0.000004931 -0.000000390 -0.000004824 -0.000000722 0.000004069 0.000005595 0.000001822 0.000006453 0.000000206 -0.000006697 -0.000000579 -0.000002708 0.000002408 -0.000002050 -0.000001637 0.000004313 0.000013035 -0.000003870 0.000005652 0.000003964 -0.000000502 -0.000006448 -0.000005587 0.000007441 0.000001837 0.000006159 0.000011711 0.000015396 0.000004458 0.000006389 0.000000418 -0.000001588 -0.000003365 278.1974999999998 AuxInfo=1/0/N:22,21,17,20,15,16,18,19,10,11,13,14,7,6,8,5,9,12,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:39OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;;s2s4s8;s6;s6;s1s3s5;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s1;s21;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s21;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000284874 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,17,20,15,16,18,19,10,11,13,14,7,6,8,5,9,12,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:39OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;;s2s4s8;s6;s6;s1s3s5;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s1;s21;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s21;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18343.inp" -scrdir="/scratch/" chk=000284874-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 000284874 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 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 0 0 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 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 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| 0.000140 0.000038 0.054334 0.018319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.655041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.6914944058 254 596 254 78 78 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 39 39 39 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 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,17,20,15,16,18,19,10,11,13,14,7,6,8,5,9,12,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:39OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;;s2s4s8;s6;s6;s1s3s5;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s1;s21;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s21;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890359 0.000000 2.331984 3.458892 0.000000 2.753666 2.332129 3.583497 0.000000 2.374677 2.870453 2.461638 1.425840 0.000000 4.393565 5.354159 3.447028 3.846483 2.625192 0.000000 3.571144 4.122138 3.164543 2.406370 1.377888 1.471187 0.000000 4.157567 2.434222 5.436632 2.456414 3.812853 6.282651 4.825289 0.000000 2.974801 1.268392 3.951744 1.400078 2.496373 5.057003 3.659630 1.502844 0.000000 5.642164 6.567180 4.872974 4.790000 3.793730 1.430329 2.462537 7.159023 6.100215 0.000000 4.514151 5.721242 2.993731 4.695025 3.299610 1.428192 2.583160 7.092595 5.717622 2.448495 0.000000 1.391690 2.787411 1.254612 2.473512 1.502452 3.298427 2.570778 4.400061 2.966707 4.657875 3.351972 0.000000 5.182905 2.889035 6.279083 3.702127 4.961853 7.429351 5.990841 1.418725 2.498963 8.348001 8.155260 5.399038 0.000000 4.687265 3.693190 6.256947 2.934321 4.331992 6.605853 5.163060 1.420480 2.570019 7.282669 7.578572 5.087974 2.450893 0.000000 6.702222 7.814750 5.701543 6.149045 5.054332 2.476684 3.778500 8.545197 7.438032 1.408077 2.834761 5.703840 9.724702 8.676455 0.000000 5.783200 7.117289 4.207695 6.071557 4.690047 2.462378 3.850381 8.487467 7.125299 2.809791 1.410145 4.695461 9.558277 8.923618 2.442236 0.000000 6.766728 8.059821 5.433975 6.699791 5.425104 2.860928 4.328045 9.142357 7.889178 2.443369 2.458988 5.724533 10.276268 9.420877 1.414736 1.414852 0.000000 6.406318 4.287151 7.658443 4.878897 6.222018 8.643209 7.181243 2.453573 3.805805 9.459212 9.457040 6.729176 1.409674 2.827392 10.856642 10.853316 11.500155 0.000000 6.013339 4.866303 7.642090 4.328278 5.735290 7.950344 6.510491 2.455766 3.854528 8.538120 8.967822 6.484128 2.826851 1.412206 9.932993 10.302260 10.746629 2.448853 0.000000 6.764453 5.107545 8.258885 5.132905 6.549121 8.874274 7.406198 2.836523 4.338211 9.545300 9.820920 7.196504 2.448224 2.449210 10.952213 11.191364 11.715442 1.415610 1.414269 0.000000 1.495292 3.633593 2.762635 4.165711 3.761791 5.531182 4.914041 5.174270 4.081370 6.835091 5.326382 2.449544 5.970240 5.797519 7.751050 6.460023 7.591456 7.163409 7.020102 7.630244 0.000000 2.494205 5.077760 3.303682 5.219526 4.555723 5.713619 5.439746 6.520737 5.414505 6.919499 5.296624 3.244850 7.424628 6.975311 7.620070 6.184101 7.297570 8.591619 8.206653 8.946010 1.531307 0.000000 4.349248 4.502920 4.204454 2.502394 2.078810 2.147512 1.103288 4.696020 3.798023 2.550643 3.475725 3.501471 5.867040 4.857324 3.953577 4.597103 4.799945 6.929991 6.103280 7.032579 5.778135 6.383257 0.000000 3.563079 3.219392 4.478130 1.021901 2.102350 4.041531 2.603995 2.577860 2.084889 4.707863 5.118823 3.357432 3.900612 2.598693 6.106610 6.424254 6.853625 4.872511 3.912849 4.879288 5.015833 5.969000 2.282946 0.000000 5.962813 6.673407 5.516945 4.673410 3.968422 2.185766 2.636944 6.890882 6.021734 1.097795 3.444055 5.088632 8.098223 6.855884 2.169194 3.907574 3.434943 9.098341 8.017328 9.063430 7.282032 7.483637 2.258160 4.362450 0.000000 3.928685 5.112255 2.057135 4.511379 3.099041 2.183651 2.840277 6.778770 5.323172 3.441301 1.092339 2.725761 7.748228 7.419434 3.926374 2.174572 3.446052 9.102061 8.826671 9.583892 4.550449 4.595747 3.875600 5.131541 4.351005 0.000000 5.217650 2.558737 6.002019 3.984049 5.045748 7.487437 6.116393 2.163989 2.658280 8.509824 8.063870 5.304394 1.094960 3.433092 9.843538 9.459620 10.277153 2.189678 3.921455 3.449689 5.854014 7.362082 6.116861 4.395189 8.372953 7.551044 0.000000 4.334532 4.020139 5.999675 2.676944 3.939249 6.022699 4.648954 2.192158 2.816153 6.610128 7.048563 4.768491 3.449634 1.096853 7.976543 8.340296 8.758600 3.923044 2.169449 3.436478 5.552663 6.552045 4.335923 2.156182 6.159556 6.989399 4.342472 0.000000 7.661644 8.732714 6.775132 6.939245 5.956508 3.464845 4.635291 9.274454 8.264772 2.172763 3.930374 6.712095 10.469434 9.295040 1.095649 3.438691 2.182143 11.533877 10.484085 11.541775 8.754763 8.602774 4.610556 6.768918 2.493024 5.021862 10.649128 8.558701 0.000000 6.196429 7.603091 4.428470 6.822894 5.406288 3.449778 4.743820 9.185841 7.764869 3.905548 2.167155 5.144484 10.198426 9.709711 3.436016 1.095904 2.177972 11.533941 11.107345 11.949538 6.642599 6.234534 5.575784 7.279457 5.003308 2.493219 10.015310 9.162878 4.346317 0.000000 7.761970 9.120080 6.371291 7.794020 6.511051 3.956666 5.423479 10.237744 8.978252 3.438066 3.450339 6.743180 11.368205 10.506104 2.183128 2.184018 1.095746 12.594832 11.826515 12.806391 8.502230 8.090058 5.868855 7.940462 4.341023 4.348745 11.354301 9.826072 2.518737 2.513308 0.000000 7.259877 4.950246 8.395931 5.829930 7.123100 9.541940 8.094930 3.444700 4.672310 10.387980 10.302153 7.555215 2.173773 3.922731 11.776399 11.699703 12.386219 1.095346 3.441737 2.180493 7.901765 9.371377 7.861496 5.884424 10.047960 9.895059 2.525929 5.018233 12.466826 12.342770 13.477276 0.000000 6.631476 5.822109 8.367469 4.999661 6.357103 8.407161 7.018573 3.447140 4.742115 8.862941 9.495037 7.162539 3.922181 2.175857 10.230997 10.780490 11.122866 3.442155 1.095477 2.179685 7.663277 8.730259 6.537207 4.436631 8.258383 9.441915 5.016663 2.492058 10.699928 11.628172 12.181669 4.347802 0.000000 2.052631 3.738735 3.761732 4.442417 4.373098 6.396670 5.619223 4.944570 4.123820 7.656692 6.330199 3.263045 5.641941 5.493085 8.647514 7.498857 8.581571 6.706645 6.581094 7.127804 1.101699 2.197756 6.364558 5.225063 7.995758 5.595363 5.595947 5.331101 9.617760 7.723344 9.512126 7.414525 7.203649 0.000000 2.117374 3.438417 2.460983 4.448581 3.971027 5.695169 5.122791 5.390540 4.196652 7.080981 5.336813 2.552851 6.003019 6.239961 7.964438 6.463826 7.700584 7.267762 7.464657 7.921546 1.103620 2.193462 6.032030 5.402874 7.600292 4.414066 5.686615 6.139114 9.013562 6.543661 8.595520 7.903475 8.216898 1.807536 0.000000 7.814701 6.179354 9.351427 6.204738 7.625523 9.910928 8.446750 3.932145 5.433713 10.526493 10.889339 8.284072 3.440920 3.441539 11.932079 12.251569 12.738912 2.182005 2.179731 1.095623 8.642101 9.941849 8.021350 5.894122 9.991499 10.671721 4.358538 4.338499 12.479437 13.025234 13.826219 2.513238 2.510806 8.081257 8.948908 0.000000 3.445811 5.775089 4.121985 6.198573 5.588951 6.749849 6.507878 7.289387 6.240828 7.968440 6.222170 4.215292 8.072332 7.789247 8.608076 7.023921 8.186183 9.204247 8.956685 9.610674 2.168573 1.106129 7.463560 6.979326 8.567243 5.454194 7.943595 7.434881 9.598408 6.943374 8.917522 9.913828 9.494605 2.533949 2.559121 10.575520 0.000000 2.807400 5.337962 2.823394 5.333825 4.403163 5.097330 5.078690 6.954737 5.700767 6.298868 4.472526 3.079717 7.898568 7.461984 6.862917 5.236863 6.400515 9.142847 8.769238 9.536827 2.182290 1.102586 6.103705 6.091006 6.986503 3.759633 7.781791 6.999189 7.868889 5.197795 7.141861 9.933193 9.310238 3.110652 2.516926 10.569631 1.789730 0.000000 2.726572 5.524821 3.974377 5.288379 4.718931 5.804008 5.518515 6.597869 5.624965 6.868204 5.558766 3.648942 7.621019 6.826397 7.572317 6.408076 7.368278 8.699286 8.012586 8.879182 2.184401 1.103854 6.372071 5.888408 7.343138 5.042149 7.713797 6.270058 8.479954 6.565262 8.154304 9.549944 8.408256 2.554167 3.109582 9.838621 1.790096 1.795925 0.000000 C18H17NO3 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 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,17,20,15,16,18,19,10,11,13,14,7,6,8,5,9,12,4,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:39OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;;s2s4s8;s6;s6;s1s3s5;s8;s8;s10;s11;s15s16;s13;s14;s18s19;s1;s21;s7;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s21;s21;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4667688 0.1358892 0.1142899 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= 13861 NPrTT= 71389 LenC2= 11586 LenP2D= 36207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.71D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.856896657809 -974.623120373031 0.233776284778 -975.092169879067 -0.469049506036 -975.177220845057 -0.085050965990 -975.273540596874 -0.096319751817 -975.282306392717 -0.008765795843 -975.283686465512 -0.001380072795 -975.283883734575 -0.000197269062 -975.283942295496 -0.000058560922 -975.283949017278 -0.000006721781 -975.283880408468 0.000068608809 -975.283880423192 -0.000000014724 -975.283880733080 -0.000000309888 -975.283880867082 -0.000000134002 -975.283880906428 -0.000000039346 -975.283880908687 -0.000000002259 -975.283880908764 -0.000000000077 -975.283880908816 -0.000000000052 -975.283880908817 -0.000000000001 -975.283880909 19 9.704323400938e+02 -5.546953123211e+03 1.964545407803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712514. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.04D+03 2.43D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.11D+02 2.71D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.76D-01 7.10D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.24D-04 1.36D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 6.03D-08 2.64D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.43D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.94D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.564 19.857 194.631 -1.418 -30.906 144.935 665.848 53.102 369.663 -3.594 -114.882 300.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3455.200S 2018-03-29T08:55:09.000+02:00 -18.79770 -18.75688 -18.74192 -14.04802 -10.03118 -10.01051 -9.96821 -9.94838 -9.93202 -9.92785 -9.92716 -9.92530 -9.92334 -9.92303 -9.92014 -9.91815 -9.91084 -9.90951 -9.90906 -9.90564 -9.89929 -9.88768 -1.00293 -0.95581 -0.92497 -0.86798 -0.79260 -0.78121 -0.73343 -0.70297 -0.69641 -0.69021 -0.67580 -0.66942 -0.61387 -0.59537 -0.56754 -0.55981 -0.55028 -0.54575 -0.52471 -0.50321 -0.48611 -0.47189 -0.46562 -0.44131 -0.42883 -0.41873 -0.41400 -0.40977 -0.40219 -0.39863 -0.39377 -0.38831 -0.38334 -0.37469 -0.37003 -0.36193 -0.35962 -0.34924 -0.34106 -0.33372 -0.33041 -0.32524 -0.31788 -0.31441 -0.31153 -0.29735 -0.28956 -0.28795 -0.25053 -0.24798 -0.24283 -0.23855 -0.22745 -0.22492 -0.21253 -0.19437 -0.09563 -0.07497 -0.05321 -0.03847 -0.03124 -0.00345 0.02629 0.05075 0.06712 0.08429 0.09420 0.09730 0.10002 0.10474 0.11237 0.11576 0.11997 0.12934 0.13126 0.13773 0.14619 0.15327 0.15345 0.15856 0.16190 0.17037 0.17389 0.18782 0.19095 0.19951 0.20247 0.20323 0.20772 0.21457 0.21963 0.23439 0.23568 0.24452 0.24954 0.25172 0.25712 0.25935 0.26755 0.27273 0.27985 0.28249 0.28568 0.29097 0.30239 0.30317 0.30997 0.31829 0.32014 0.32800 0.33028 0.33559 0.34394 0.35048 0.35361 0.35922 0.36303 0.36557 0.37068 0.37465 0.38072 0.38271 0.38629 0.39225 0.39235 0.40032 0.40455 0.40549 0.40898 0.41582 0.42212 0.43156 0.43803 0.44272 0.45114 0.45590 0.46681 0.47157 0.48137 0.48296 0.49299 0.50603 0.52041 0.53126 0.53980 0.56032 0.56738 0.57346 0.59357 0.60061 0.61262 0.61845 0.62756 0.63766 0.64329 0.65529 0.66613 0.67639 0.69592 0.70720 0.71813 0.74338 0.75952 0.78239 0.80491 0.81373 0.84930 0.86311 0.86984 0.88459 0.89041 0.89924 0.90462 0.91330 0.91904 0.93116 0.93929 0.95023 0.96419 0.97044 0.98778 1.00971 1.02004 1.03215 1.03838 1.04861 1.06473 1.08616 1.09020 1.09996 1.10360 1.13008 1.14029 1.14301 1.16380 1.18164 1.19473 1.23248 1.25080 1.26972 1.28547 1.31004 1.33413 1.42680 1.47085 1.47300 1.49930 1.69631 1.73723 1.83148 22.26055 22.32465 22.45735 22.48775 22.49256 22.54034 22.55289 22.56031 22.57632 22.57951 22.62321 22.64383 22.64866 22.66597 22.68588 22.74593 22.76059 22.77705 31.50371 41.52074 41.55684 41.59520 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 38 39 O O O N C C 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 H -0.257893 -0.246258 -0.258328 -0.485803 0.369391 0.450968 -0.430991 0.260734 0.172764 -0.405188 -0.387760 0.178711 -0.345924 -0.371520 -0.246405 -0.244757 -0.238684 -0.224201 -0.232215 -0.226244 -0.252292 -0.667586 0.203857 0.307110 0.220492 0.310829 0.273882 0.231618 0.227282 0.228620 0.229883 0.234295 0.231283 0.224802 0.240566 0.234053 0.215861 0.250418 0.224630 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 22 O O O N C C C C C C C C C C C C C C C C C C -0.257893 -0.246258 -0.258328 -0.178694 0.369391 0.450968 -0.227134 0.260734 0.172764 -0.184695 -0.076931 0.178711 -0.072041 -0.139902 -0.019123 -0.016137 -0.008801 0.010094 -0.000933 0.007809 0.213076 0.023323 0.00000 6.32772890e-01 -9.85729549e-01 1.40373353e+00 3.85564389e+02 1.98570571e+01 1.94630550e+02 -1.41798707e+00 -3.09060650e+01 1.44934647e+02 -3.4105 -2.5711 0.0007 0.0008 0.0010 3.0637 19.7407 29.3905 35.5887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5914 29.3714 35.5328 39.5203 49.2826 67.4034 80.8891 107.7061 128.9777 136.9519 147.6313 184.3374 196.7691 230.9757 243.1169 266.3230 306.4787 313.9754 334.4711 400.1900 403.6979 407.7406 409.4680 465.2488 497.6671 506.8360 551.9098 571.4346 600.4611 614.3165 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