Gaussian 09 GINC-KIMIK2075 CBGUSER 000282757 EM64L-G09RevD.01 26-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12711.inp" -scrdir="/scratch/" chk=000282757.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 000282757 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 4 5 8 6 7 10 5 6 21 7 22 9 12 13 11 23 11 14 15 17 24 18 25 16 26 19 27 19 28 20 29 20 30 31 32 1.1984 1.5065 1.4984 1.448 1.4564 1.4322 1.4174 1.5427 1.4851 1.0904 1.5339 1.0894 1.3619 1.4045 1.4062 1.4603 1.0725 1.4395 1.3976 1.3983 1.3972 1.0871 1.3963 1.092 1.3927 1.0883 1.3935 1.0878 1.4101 1.0901 1.3986 1.0896 1.3991 1.0901 1.0888 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 6 7 2 2 5 5 6 2 2 4 4 7 3 3 4 1 1 3 2 2 12 6 6 11 3 3 11 9 9 10 8 8 17 8 8 18 10 10 16 11 11 19 14 14 19 12 12 20 13 13 20 15 15 16 17 17 18 2 2 3 3 3 4 4 4 4 4 5 5 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 8 8 7 10 10 6 21 6 21 21 7 22 7 22 22 4 9 9 3 5 5 12 13 13 11 23 23 11 14 14 10 15 15 17 24 24 18 25 25 16 26 26 19 27 27 19 28 28 20 29 29 20 30 30 16 31 31 18 32 32 119.1671 119.2502 113.8059 107.6828 138.2384 112.0767 122.1697 105.5964 124.9891 118.7771 111.9397 123.409 108.1407 126.1889 115.7281 107.7384 110.0562 142.2017 125.5256 129.9064 104.4901 125.0396 114.3267 120.6335 107.0622 128.4772 124.4596 106.5608 130.9094 122.5249 108.6228 132.4899 118.8872 119.3184 120.963 119.7182 119.2964 119.8059 120.8975 116.8715 120.9962 122.132 118.6734 120.2822 121.0443 121.5529 119.4176 119.0295 120.3453 119.7175 119.9372 120.3558 119.6744 119.9697 121.49 119.609 118.901 120.0505 119.9926 119.9568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 8 8 8 8 4 4 5 5 7 7 10 10 6 6 10 10 6 6 7 7 6 6 21 21 2 2 5 5 21 21 2 2 4 4 22 22 3 3 4 4 2 2 13 13 2 2 12 12 6 6 23 23 3 3 14 14 3 3 11 11 9 9 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 14 14 28 28 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 5 5 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 21 7 22 12 13 12 13 4 9 4 9 1 5 1 5 11 14 11 14 7 22 7 22 3 9 3 9 3 9 1 3 1 3 1 3 11 23 11 23 17 24 17 24 18 25 18 25 10 15 10 15 9 15 9 15 16 26 16 26 19 27 19 27 20 29 20 29 20 30 20 30 19 28 19 28 16 31 16 31 15 31 15 31 18 32 18 32 17 32 17 32 155.0071 4.6849 -151.8067 -6.0838 41.7469 -138.4231 -30.3107 149.5192 -4.2912 176.2498 -179.4077 1.1332 -177.9067 5.0402 -4.9014 178.0456 -1.2419 179.5611 -174.5263 6.2767 1.4494 -142.2285 145.1026 1.4247 63.705 -117.1241 1.5 -179.3291 -144.8604 34.3105 115.7852 -67.3415 179.2929 -3.8339 -32.757 144.1162 -0.5265 179.8427 -179.6858 0.6834 179.7404 -0.0584 -0.0795 -179.8783 -179.8357 -0.0154 0.0025 179.8228 -0.259 179.8277 179.3905 -0.5228 0.9459 -179.1272 -179.7739 0.1531 179.0242 -1.1935 -0.0629 179.7194 179.7875 -0.1215 -0.1187 179.9724 0.1152 -179.8523 179.9165 -0.0509 0.0395 179.9298 -179.7787 0.1115 -0.0571 179.879 -179.8367 0.0994 0.0038 -179.9119 179.912 -0.0037 0.089 -179.9947 -179.8474 0.0689 -0.0743 -179.9881 179.8931 -0.0207 -0.0041 179.9098 -179.894 0.0198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 54412 LenC2= 9032 LenP2D= 29721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.32D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00866 0.01015 0.01118 0.01394 0.01618 0.01678 0.01727 0.01739 0.01951 0.02029 0.02030 0.02035 0.02070 0.02077 0.02079 0.02081 0.02102 0.02104 0.02112 0.02117 0.02121 0.02122 0.02147 0.02150 0.02157 0.02996 0.03631 0.03925 0.06091 0.10425 0.11002 0.15438 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16060 0.16897 0.18167 0.20704 0.21996 0.22001 0.22023 0.22626 0.23468 0.23697 0.24323 0.24373 0.24818 0.25097 0.25207 0.25271 0.27739 0.28278 0.32746 0.33353 0.34603 0.34771 0.34802 0.34817 0.34863 0.34901 0.34939 0.34971 0.35034 0.35100 0.35223 0.35962 0.36217 0.37016 0.38269 0.39082 0.41313 0.41639 0.41897 0.42416 0.42884 0.44950 0.45418 0.45678 0.45954 0.46303 0.46445 0.49708 0.51431 0.87163 RFO step: Lambda=-1.64430570D-06. 1 2 3 0.00147189 0.00000135 0.00000000 0.00001284 0.00001283 0.00001283 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 A60 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 D87 D88 D89 D90 D91 D92 2.36703 2.95079 2.90770 2.76209 2.69920 2.67482 2.66179 2.87184 2.79930 2.06258 2.88071 2.06328 2.61108 2.68403 2.67461 2.76620 2.05663 2.72398 2.65649 2.67476 2.66791 2.07308 2.66771 2.06780 2.67084 2.06554 2.66814 2.06962 2.68910 2.06981 2.67249 2.07054 2.67258 2.07005 2.07016 2.06979 2.01986 2.02970 1.98910 1.90936 2.38468 1.94514 2.05340 1.84538 2.14975 2.14221 1.94771 2.08620 1.87941 2.18255 2.07035 1.88001 1.90636 2.49614 2.20376 2.24944 1.82977 2.18850 2.00666 2.08799 1.86761 2.20773 2.20783 1.85540 2.28076 2.14698 1.88599 2.32353 2.07366 2.09313 2.11039 2.07966 2.09806 2.06271 2.12240 2.04026 2.11452 2.12840 2.07182 2.10715 2.10421 2.11672 2.08241 2.08406 2.10063 2.08914 2.09341 2.09780 2.08907 2.09630 2.11693 2.08703 2.07923 2.08876 2.09618 2.09823 2.74601 0.13637 -2.71515 -0.18930 0.69486 -2.43759 -0.45883 2.69190 0.04756 -3.12388 -3.10287 0.00888 3.08114 -0.03981 -0.04832 3.11392 -0.00924 -3.14047 3.12059 -0.01064 0.01002 -2.55407 2.60715 0.04307 1.07197 -2.02276 -0.03303 -3.12777 -2.63312 0.55533 2.03588 -1.12710 -3.10357 0.01664 -0.49617 2.62404 -0.00463 -3.13969 3.08969 -0.04537 -3.13283 0.01245 -0.00077 -3.13867 3.13220 -0.01451 -0.00082 3.13566 -0.00108 3.13965 3.13398 -0.00847 0.00635 -3.13453 3.13857 -0.00231 3.13390 -0.00862 0.00417 -3.13835 3.14108 0.00167 -0.00144 -3.14085 0.00160 -3.13789 3.13958 0.00008 0.00158 3.13903 -3.13472 0.00273 -0.00239 3.13869 3.14014 -0.00196 0.00317 -3.13847 -3.14060 0.00094 -0.00124 3.14040 3.14087 -0.00067 -0.00085 -3.13945 3.13864 0.00004 -0.00074 3.13786 -3.13818 0.00042 -0.00004 0.00010 -0.00009 0.00018 -0.00025 0.00034 -0.00012 -0.00023 0.00002 0.00004 0.00024 0.00006 0.00015 0.00006 0.00002 0.00010 0.00012 -0.00003 0.00013 0.00017 0.00017 0.00007 0.00011 0.00002 0.00013 0.00005 0.00012 0.00006 0.00016 0.00004 0.00009 0.00004 0.00016 0.00004 0.00004 0.00005 0.00009 0.00008 -0.00006 0.00009 -0.00003 0.00007 -0.00002 0.00006 0.00005 -0.00008 0.00008 -0.00003 0.00000 0.00007 -0.00011 0.00010 -0.00001 -0.00009 0.00011 -0.00002 -0.00009 -0.00005 0.00004 0.00001 -0.00005 0.00008 -0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00010 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00004 -0.00003 -0.00003 0.00001 -0.00006 -0.00001 -0.00007 0.00004 -0.00007 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00013 -0.00005 0.00001 0.00008 -0.00003 0.00004 0.00004 0.00003 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00005 -0.00003 0.00006 0.00004 0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00036 -0.00028 -0.00002 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0.00081 0.00008 0.00005 -0.00027 -0.00030 0.00174 -0.00048 0.00223 0.00000 -0.00102 0.00039 -0.00149 -0.00008 -0.00066 0.00013 0.00003 0.00082 0.00035 0.00038 0.00035 0.00038 -0.00093 -0.00090 -0.00254 -0.00024 -0.00162 0.00069 -0.00155 0.00076 0.00147 0.00167 0.00145 0.00165 -0.00015 -0.00019 -0.00001 -0.00004 0.00012 0.00014 -0.00001 0.00001 -0.00211 -0.00182 -0.00230 -0.00201 0.00190 0.00166 0.00062 0.00038 -0.00180 -0.00129 -0.00018 0.00033 -0.00072 -0.00028 -0.00040 0.00003 0.00004 -0.00002 0.00007 0.00001 -0.00001 0.00005 -0.00003 0.00003 0.00001 0.00047 -0.00050 -0.00004 0.00025 0.00035 -0.00019 -0.00009 -0.00005 -0.00015 -0.00051 -0.00061 -0.00006 0.00000 0.00000 0.00006 0.00004 -0.00001 -0.00001 -0.00007 2.36664 2.95195 2.90753 2.76276 2.69869 2.67578 2.66152 2.87062 2.79926 2.06267 2.88172 2.06343 2.61127 2.68407 2.67462 2.76652 2.05689 2.72385 2.65673 2.67506 2.66826 2.07323 2.66786 2.06784 2.67104 2.06566 2.66834 2.06976 2.68943 2.06989 2.67260 2.07063 2.67288 2.07014 2.07025 2.06990 2.01953 2.02991 1.98879 1.90955 2.38479 1.94527 2.05318 1.84561 2.15067 2.14161 1.94821 2.08621 1.87949 2.18350 2.06914 1.88036 1.90634 2.49582 2.20420 2.24940 1.82942 2.18855 2.00659 2.08802 1.86752 2.20828 2.20736 1.85550 2.28075 2.14687 1.88581 2.32354 2.07383 2.09317 2.11044 2.07957 2.09808 2.06259 2.12250 2.04033 2.11469 2.12817 2.07179 2.10712 2.10427 2.11673 2.08238 2.08408 2.10056 2.08907 2.09354 2.09780 2.08912 2.09626 2.11681 2.08712 2.07925 2.08874 2.09624 2.09820 2.74563 0.13734 -2.71580 -0.19143 0.69499 -2.43760 -0.45789 2.69271 0.04764 -3.12383 -3.10314 0.00858 3.08288 -0.04029 -0.04609 3.11392 -0.01027 -3.14008 3.11910 -0.01071 0.00936 -2.55394 2.60719 0.04389 1.07233 -2.02238 -0.03268 -3.12739 -2.63404 0.55444 2.03333 -1.12733 -3.10519 0.01733 -0.49772 2.62480 -0.00315 -3.13802 3.09114 -0.04372 -3.13297 0.01227 -0.00077 -3.13872 3.13232 -0.01437 -0.00083 3.13567 -0.00319 3.13784 3.13168 -0.01048 0.00826 -3.13287 3.13920 -0.00193 3.13210 -0.00991 0.00399 -3.13802 3.14036 0.00139 -0.00185 -3.14082 0.00164 -3.13791 3.13965 0.00010 0.00157 3.13908 -3.13475 0.00276 -0.00238 3.13916 3.13964 -0.00200 0.00342 -3.13812 -3.14079 0.00085 -0.00128 3.14026 3.14036 -0.00129 -0.00091 -3.13945 3.13864 0.00010 -0.00070 3.13784 -3.13819 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000067 0.007788 0.001472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.031789e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 4 5 8 6 7 10 5 6 21 7 22 9 12 13 11 23 11 14 15 17 24 18 25 16 26 19 27 19 28 20 29 20 30 31 32 1.2526 1.5615 1.5387 1.4616 1.4284 1.4155 1.4086 1.5197 1.4813 1.0915 1.5244 1.0918 1.3817 1.4203 1.4153 1.4638 1.0883 1.4415 1.4058 1.4154 1.4118 1.097 1.4117 1.0942 1.4133 1.093 1.4119 1.0952 1.423 1.0953 1.4142 1.0957 1.4143 1.0954 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 4 5 6 6 7 2 2 5 5 6 2 2 4 4 7 3 3 4 1 1 3 2 2 12 6 6 11 3 3 11 9 9 10 8 8 17 8 8 18 10 10 16 11 11 19 14 14 19 12 12 20 13 13 20 15 15 16 17 17 18 2 2 3 3 3 4 4 4 4 4 5 5 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 8 8 7 10 10 6 21 6 21 21 7 22 7 22 22 4 9 9 3 5 5 12 13 13 11 23 23 11 14 14 10 15 15 17 24 24 18 25 25 16 26 26 19 27 27 19 28 28 20 29 29 20 30 30 16 31 31 18 32 32 115.7294 116.293 113.9671 109.3982 136.6318 111.4484 117.651 105.7326 123.1717 122.7399 111.5956 119.5303 107.6824 125.0512 118.6222 107.7168 109.2265 143.0185 126.2661 128.8835 104.8382 125.392 114.9732 119.6328 107.0062 126.4935 126.4991 106.3068 130.6777 123.0128 108.0595 133.1284 118.8121 119.9274 120.9164 119.1559 120.21 118.1846 121.6047 116.8982 121.1532 121.9486 118.7064 120.7309 120.5625 121.279 119.3131 119.4079 120.3571 119.6991 119.9437 120.1952 119.6951 120.1092 121.291 119.5779 119.1311 119.6774 120.1025 120.2199 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 8 8 8 8 4 4 5 5 7 7 10 10 6 6 10 10 6 6 7 7 6 6 21 21 2 2 5 5 21 21 2 2 4 4 22 22 3 3 4 4 2 2 13 13 2 2 12 12 6 6 23 23 3 3 14 14 3 3 11 11 9 9 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 14 14 28 28 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 5 5 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 6 21 7 22 12 13 12 13 4 9 4 9 1 5 1 5 11 14 11 14 7 22 7 22 3 9 3 9 3 9 1 3 1 3 1 3 11 23 11 23 17 24 17 24 18 25 18 25 10 15 10 15 9 15 9 15 16 26 16 26 19 27 19 27 20 29 20 29 20 30 20 30 19 28 19 28 16 31 16 31 15 31 15 31 18 32 18 32 17 32 17 157.3347 7.8134 -155.5667 -10.8459 39.8127 -139.6635 -26.2893 154.2345 2.7251 -178.9849 -177.7812 0.5088 176.5363 -2.2809 -2.7682 178.4145 -0.5297 -179.9357 178.7966 -0.6094 0.5739 -146.3372 149.3789 2.4677 61.4195 -115.8958 -1.8926 -179.2079 -150.8665 31.8182 116.6473 -64.5778 -177.8215 0.9534 -28.4285 150.3464 -0.2652 -179.8911 177.0263 -2.5995 -179.4977 0.7135 -0.0439 -179.8328 179.4618 -0.8313 -0.047 179.6599 -0.0621 179.889 179.5637 -0.4852 0.3641 -179.5952 179.8269 -0.1324 179.5593 -0.494 0.2391 -179.8141 179.9704 0.0954 -0.0827 -179.9576 0.0919 -179.7879 179.8845 0.0047 0.0904 179.8533 -179.6062 0.1567 -0.1367 179.8338 179.917 -0.1125 0.1816 -179.8212 -179.9432 0.054 -0.0709 179.9318 179.9585 -0.0387 -0.0488 -179.8775 179.8307 0.002 -0.0425 179.786 -179.8044 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.475973 0.000000 2.341387 2.895222 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-532.5392 -71.5934 51.4394 73.0546 -75.4349 -97.9531 -47.6311 -1480.6014 -1362.3202 -258.1715 1.8000 3.3593 -6.9652 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539216 0.000000 2.381176 2.873417 0.000000 3.681612 1.561489 2.349956 0.000000 2.507990 1.538691 2.330764 1.519713 0.000000 3.583861 2.514792 1.428358 1.481324 2.392625 0.000000 1.252577 2.533375 1.415452 2.457776 1.524405 2.384585 0.000000 4.698981 1.461633 4.314997 2.560515 2.548801 3.805257 3.828237 0.000000 4.664555 3.717395 2.291113 2.715429 3.774254 1.381726 3.576711 4.932638 0.000000 3.181001 4.142826 1.408557 3.607107 3.736868 2.315316 2.624170 5.599464 2.351342 0.000000 4.490776 4.551900 2.280799 3.768821 4.419743 2.288018 3.691341 5.922784 1.463812 1.441466 0.000000 5.335067 2.560940 5.131566 3.096987 3.029133 4.548604 4.515612 1.420330 5.712067 6.495702 6.806799 0.000000 5.600896 2.426183 5.216654 3.723946 3.774765 4.736451 4.824421 1.415343 5.690323 6.358415 6.621001 2.451210 0.000000 3.399996 5.246459 2.557622 4.891878 4.734888 3.695961 3.355142 6.703259 3.699880 1.405754 2.502395 7.626425 7.396208 0.000000 5.639356 5.918772 3.614525 5.164226 5.824530 3.685546 4.992770 7.276544 2.641787 2.459235 1.415425 8.194236 7.880480 2.890159 0.000000 4.807573 6.445829 3.768763 6.006674 6.047893 4.660213 4.732659 7.903562 4.266421 2.402373 2.830987 8.866382 8.521260 1.413348 2.470941 0.000000 6.633500 3.828918 6.519103 4.457576 4.420313 5.893909 5.884634 2.451802 6.987851 7.869016 8.133522 1.411799 2.824489 8.996331 9.500769 10.229153 0.000000 6.849898 3.741567 6.586767 4.913460 4.961051 6.040042 6.125319 2.450872 6.970092 7.756780 7.979122 2.827971 1.411692 8.803032 9.232087 9.932561 2.445550 0.000000 5.751221 6.725809 4.172853 6.117413 6.498957 4.655730 5.396798 8.148721 3.859493 2.788408 2.432439 9.111797 8.731634 2.472038 1.411920 1.423011 10.450658 10.121768 0.000000 7.300827 4.292710 7.148168 5.214688 5.225516 6.534259 6.577042 2.835155 7.541718 8.425770 8.654832 2.451795 2.449756 9.523526 9.970225 10.712974 1.414219 1.414267 10.910522 0.000000 4.633530 2.282860 3.340332 1.091470 2.305639 2.265935 3.447299 2.729441 3.212469 4.518915 4.467409 2.840886 3.934531 5.844042 5.803098 6.891939 4.084778 4.907270 6.874421 4.972829 0.000000 2.873261 2.283807 3.298116 2.325406 1.091839 3.383464 2.260648 2.756107 4.754323 4.682200 5.418307 2.759507 4.062565 5.578714 6.816150 6.928330 4.062491 5.038502 7.453025 5.042836 2.744308 0.000000 5.695915 4.270914 3.345328 3.212603 4.513104 2.209590 4.556928 5.282328 1.088323 3.403651 2.285252 5.978612 5.962829 4.705128 3.082860 5.101993 7.148720 7.135239 4.450431 7.665141 3.394358 5.437024 0.000000 5.076204 2.841581 4.920279 2.891407 2.755332 4.362624 4.266346 2.195885 5.562849 6.306043 6.645546 1.097028 3.452182 7.432756 8.045843 8.687383 2.169272 3.924879 8.951757 3.438903 2.498985 2.256282 5.861860 0.000000 5.516411 2.574672 5.027583 3.952754 4.031887 4.658343 4.782235 2.159513 5.479578 6.003576 6.257160 3.431623 1.094231 6.958900 7.423898 8.003352 3.918407 2.193001 8.205717 3.451342 4.372014 4.534070 5.794691 4.343522 0.000000 2.862140 5.377833 2.892380 5.208745 4.722960 4.237871 3.218932 6.790039 4.529443 2.181895 3.492275 7.677012 7.490517 1.093036 3.983145 2.197091 9.030317 8.873475 3.471486 9.567951 6.208651 5.435126 5.585368 7.471808 7.079729 0.000000 6.626413 6.509801 4.468679 5.674508 6.540297 4.243779 5.878667 7.779717 2.978495 3.462250 2.187960 8.667036 8.333740 3.985294 1.095194 3.463271 9.919867 9.630423 2.183006 10.359314 6.165253 7.535333 3.026802 8.537846 7.884897 5.078303 0.000000 5.364883 7.355038 4.701464 6.999346 6.905368 5.699380 5.503048 8.808596 5.360217 3.400521 3.926058 9.781057 9.395332 2.170946 3.453569 1.095297 11.141242 10.805412 2.180659 11.609996 7.911934 7.731623 6.193563 9.599611 8.842299 2.528124 4.355134 0.000000 7.291582 4.727689 7.259896 5.146524 5.086238 6.618061 6.580672 3.443409 7.713894 8.633398 8.893673 2.174048 3.920167 9.766176 10.270191 11.014927 1.095682 3.439078 11.237761 2.178860 4.630982 4.558371 7.838119 2.489115 5.014043 9.781461 10.673766 11.928980 0.000000 7.636655 4.599779 7.365345 5.835970 5.904527 6.846150 6.957868 3.440862 7.683197 8.448522 8.639201 3.923388 2.173698 9.445376 9.822674 10.518858 3.439949 1.095425 10.686834 2.180469 5.879961 6.045359 7.814372 5.020300 2.527865 9.520377 10.189513 11.364037 4.346679 0.000000 6.801554 7.783758 5.267158 7.167349 7.591430 5.694644 6.487909 9.193625 4.790755 3.883658 3.427032 10.170707 9.729698 3.453000 2.172681 2.177795 11.497974 11.110679 1.095479 11.930045 7.887205 8.546027 5.241030 10.018365 9.163133 4.365047 2.509556 2.494120 12.290025 11.637174 0.000000 8.345971 5.387591 8.243065 6.282846 6.296453 7.609787 7.655400 3.930439 8.588903 9.519192 9.726667 3.443448 3.442770 10.615121 11.030550 11.801737 2.180238 2.181540 11.987107 1.095286 5.976272 6.051089 8.660084 4.339760 4.361206 10.648848 11.389396 12.696254 2.510468 2.515068 12.999072 0.000000 1.0329198 0.1633350 0.1538981 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 54412 LenC2= 9027 LenP2D= 29668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.74D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -838.259651074685 -838.165659266393 0.093991808292 -838.481832045711 -0.316172779318 -838.537709685296 -0.055877639585 -838.569570065193 -0.031860379897 -838.573894686370 -0.004324621177 -838.574426671804 -0.000531985434 -838.574459806590 -0.000033134786 -838.574465522738 -0.000005716148 -838.574621522730 -0.000155999992 -838.574621554929 -0.000000032198 -838.574621845049 -0.000000290120 -838.574621969282 -0.000000124233 -838.574621990653 -0.000000021371 -838.574621992151 -0.000000001498 -838.574621992166 -0.000000000015 -838.574621992190 -0.000000000025 -838.574621992 17 8.351618783161e+02 -4.687248876155e+03 1.645339684183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.18760849e-01 1.18402283e+00 -5.12226803e-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 8 7 7 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 0.015366296 -0.079123593 0.006246246 -0.007526264 -0.001328468 0.014473365 -0.003917797 0.021582263 0.005031876 0.012164891 -0.004199077 -0.007368840 0.010620559 0.003676166 -0.004956760 -0.006649985 -0.026342575 -0.007103982 -0.008527966 0.081006945 -0.010288575 0.010349075 -0.001582641 0.005984561 0.013385831 -0.001703983 0.003371031 -0.012525674 0.001024785 -0.002583469 -0.009355826 -0.005361997 -0.002419654 0.003417200 -0.000619187 -0.003544268 0.003278464 0.000174521 0.003665728 -0.010612420 -0.008544078 -0.003215876 -0.000548976 0.009958517 -0.000205460 0.013008586 -0.003029580 0.003772188 -0.006209628 0.000506706 -0.009039347 -0.004784170 0.001463324 0.010523311 0.011498096 0.000047582 0.003407050 -0.010959694 0.001367802 0.001256893 -0.006466218 -0.002073282 -0.000872242 -0.005777985 0.001943640 -0.001054416 -0.004310225 0.011024605 -0.001073539 0.002731958 -0.000771598 -0.006021024 0.002725793 -0.000607685 -0.001015207 -0.000169786 -0.003449183 -0.000161636 0.001631985 0.005044910 0.000588752 0.002701521 -0.002441957 0.000733722 -0.002666759 0.000124086 -0.003251152 -0.001676086 0.000310903 0.003423530 0.004225011 0.001489593 0.001299128 -0.004419806 0.000432537 0.000398065 0.081006945 0.013425777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.585744776332 -838.585781049454 -0.000036273122 -838.585772793001 0.000008256453 -838.585783642890 -0.000010849889 -838.585784057372 -0.000000414482 -838.585784075404 -0.000000018032 -838.585784082424 -0.000000007021 -838.585784083097 -0.000000000673 -838.585784083131 -0.000000000034 -838.585784083181 -0.000000000050 -838.585784083 10 8.344887390104e+02 -4.673004674827e+03 1.638558518306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 1.13254 0.85914 0.97911 0.85643 1.28724 1.05893 1.02340 0.41064 0.21975 0.36679 1.15997 0.82998 0.88153 0.91955 0.93776 0.90139 1.01787 0.15195 0.20351 0.21823 1.15922 0.83090 0.83133 0.73797 0.99680 0.98917 1.10659 0.18431 0.11286 0.39380 1.17428 0.81400 0.74070 0.64214 0.89084 0.88420 0.84825 0.11862 0.10636 0.10991 1.17430 0.81397 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9197 3.2985 -1.1568 3.9879 -93.2728 -120.1463 -110.5491 1.1646 5.5851 -1.3754 14.7166 -12.1569 -2.5597 1.1646 5.5851 -1.3754 -24.2424 42.4579 12.6186 30.5601 9.5895 29.6929 -38.1471 -1.8204 10.0880 -4.9857 -6961.6178 -986.7210 -547.3146 -76.9532 74.4550 72.4601 -89.3793 -85.7890 -50.7537 -1494.3223 -1374.8730 -266.5074 0.0962 11.1729 -8.7755 0 -838.5857841 5.765E-9 1.539E-4 10.9414543,-9.0383919,-1.9030624,0.8658692,4.1523567,-1.0225598 C01 [X(C17H12N2O1)] -0.7552789 1.2977242 -0.455102 @ -0.000088399 0.000021525 0.000086037 0.000012439 -0.000196585 -0.000044952 0.000225596 0.000599069 0.000163257 0.000106100 -0.000358709 -0.000190733 -0.000221580 0.000717802 0.000285863 0.000002740 -0.000398403 -0.000043678 0.000177539 -0.000503325 -0.000381975 -0.000119120 0.000059203 0.000122027 -0.000091202 0.000055529 0.000003470 -0.000297670 0.000096541 0.000074326 0.000033668 -0.000139072 -0.000093729 0.000118453 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AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000282757 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13262.inp" -scrdir="/scratch/" chk=000282757-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 000282757 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000679 0.000155 0.021298 0.007717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.122389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.3716127565 224 528 224 68 68 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 32 32 32 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539216 0.000000 2.381175 2.873417 0.000000 3.681612 1.561489 2.349956 0.000000 2.507990 1.538691 2.330764 1.519712 0.000000 3.583861 2.514792 1.428358 1.481324 2.392625 0.000000 1.252578 2.533375 1.415451 2.457776 1.524405 2.384585 0.000000 4.698981 1.461634 4.314997 2.560514 2.548802 3.805258 3.828238 0.000000 4.664555 3.717395 2.291113 2.715430 3.774254 1.381726 3.576711 4.932639 0.000000 3.181001 4.142825 1.408557 3.607108 3.736868 2.315316 2.624169 5.599464 2.351342 0.000000 4.490776 4.551899 2.280799 3.768821 4.419743 2.288017 3.691341 5.922784 1.463811 1.441466 0.000000 5.335067 2.560941 5.131567 3.096987 3.029134 4.548605 4.515612 1.420330 5.712068 6.495703 6.806799 0.000000 5.600896 2.426184 5.216654 3.723946 3.774765 4.736451 4.824422 1.415343 5.690323 6.358415 6.621001 2.451209 0.000000 3.399996 5.246459 2.557621 4.891878 4.734887 3.695960 3.355142 6.703258 3.699879 1.405754 2.502395 7.626425 7.396208 0.000000 5.639357 5.918773 3.614525 5.164227 5.824530 3.685546 4.992770 7.276545 2.641787 2.459235 1.415425 8.194237 7.880481 2.890159 0.000000 4.807573 6.445829 3.768762 6.006675 6.047893 4.660213 4.732659 7.903562 4.266421 2.402373 2.830987 8.866382 8.521260 1.413348 2.470942 0.000000 6.633500 3.828918 6.519103 4.457576 4.420313 5.893910 5.884635 2.451803 6.987852 7.869016 8.133522 1.411799 2.824490 8.996331 9.500770 10.229153 0.000000 6.849898 3.741567 6.586767 4.913459 4.961051 6.040043 6.125320 2.450871 6.970092 7.756780 7.979121 2.827970 1.411692 8.803031 9.232087 9.932561 2.445550 0.000000 5.751221 6.725809 4.172853 6.117413 6.498957 4.655730 5.396797 8.148721 3.859493 2.788409 2.432440 9.111798 8.731634 2.472038 1.411920 1.423011 10.450658 10.121768 0.000000 7.300827 4.292710 7.148168 5.214688 5.225516 6.534259 6.577043 2.835155 7.541719 8.425770 8.654832 2.451795 2.449756 9.523526 9.970226 10.712974 1.414220 1.414267 10.910523 0.000000 4.633530 2.282861 3.340333 1.091470 2.305639 2.265935 3.447299 2.729441 3.212469 4.518916 4.467409 2.840886 3.934531 5.844042 5.803098 6.891940 4.084779 4.907270 6.874422 4.972830 0.000000 2.873261 2.283808 3.298115 2.325406 1.091839 3.383464 2.260648 2.756108 4.754322 4.682199 5.418306 2.759507 4.062565 5.578713 6.816150 6.928329 4.062492 5.038503 7.453024 5.042837 2.744308 0.000000 5.695915 4.270914 3.345329 3.212604 4.513103 2.209590 4.556928 5.282328 1.088323 3.403651 2.285251 5.978613 5.962829 4.705127 3.082861 5.101993 7.148720 7.135239 4.450432 7.665141 3.394358 5.437023 0.000000 5.076204 2.841581 4.920279 2.891406 2.755332 4.362624 4.266346 2.195886 5.562849 6.306043 6.645545 1.097029 3.452182 7.432755 8.045843 8.687382 2.169273 3.924880 8.951757 3.438904 2.498985 2.256282 5.861859 0.000000 5.516411 2.574672 5.027583 3.952755 4.031888 4.658344 4.782236 2.159513 5.479579 6.003576 6.257159 3.431622 1.094231 6.958899 7.423899 8.003352 3.918408 2.193000 8.205717 3.451342 4.372014 4.534070 5.794692 4.343522 0.000000 2.862140 5.377833 2.892380 5.208745 4.722960 4.237871 3.218932 6.790039 4.529443 2.181895 3.492275 7.677012 7.490517 1.093037 3.983145 2.197091 9.030317 8.873475 3.471487 9.567951 6.208652 5.435125 5.585368 7.471808 7.079729 0.000000 6.626413 6.509800 4.468679 5.674508 6.540297 4.243778 5.878666 7.779717 2.978495 3.462250 2.187959 8.667036 8.333739 3.985293 1.095194 3.463270 9.919866 9.630422 2.183006 10.359314 6.165253 7.535332 3.026801 8.537846 7.884897 5.078302 0.000000 5.364884 7.355037 4.701463 6.999347 6.905368 5.699380 5.503048 8.808596 5.360217 3.400521 3.926059 9.781058 9.395332 2.170946 3.453569 1.095297 11.141243 10.805412 2.180659 11.609996 7.911934 7.731623 6.193563 9.599611 8.842300 2.528125 4.355133 0.000000 7.291582 4.727689 7.259896 5.146523 5.086238 6.618061 6.580672 3.443409 7.713895 8.633398 8.893673 2.174048 3.920167 9.766175 10.270191 11.014927 1.095682 3.439079 11.237761 2.178861 4.630982 4.558371 7.838119 2.489115 5.014044 9.781461 10.673765 11.928980 0.000000 7.636655 4.599779 7.365344 5.835970 5.904527 6.846150 6.957868 3.440861 7.683197 8.448522 8.639200 3.923387 2.173697 9.445375 9.822674 10.518858 3.439949 1.095425 10.686834 2.180469 5.879961 6.045360 7.814371 5.020300 2.527864 9.520376 10.189512 11.364036 4.346679 0.000000 6.801555 7.783758 5.267158 7.167349 7.591430 5.694644 6.487909 9.193625 4.790755 3.883659 3.427033 10.170707 9.729698 3.453001 2.172681 2.177795 11.497974 11.110679 1.095479 11.930045 7.887205 8.546027 5.241031 10.018365 9.163133 4.365048 2.509557 2.494120 12.290026 11.637173 0.000000 8.345970 5.387591 8.243065 6.282846 6.296453 7.609787 7.655400 3.930438 8.588903 9.519191 9.726667 3.443447 3.442770 10.615120 11.030550 11.801737 2.180238 2.181540 11.987107 1.095285 5.976272 6.051089 8.660084 4.339760 4.361206 10.648848 11.389396 12.696254 2.510468 2.515068 12.999071 0.000000 C17H12N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,17,18,19,16,15,12,13,14,9,11,8,10,6,4,5,7,2,3,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,20.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s1s3s5;s2;s6;s3;s9s10;s8;s8;s10;s11;s14;s12;s13;s15s16;s17s18;s4;s5;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0329198 0.1633350 0.1538981 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= 54412 LenC2= 9027 LenP2D= 29668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.74D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -838.281466894067 -838.361085270859 -0.079618376792 -838.457899675701 -0.096814404842 -837.949468857245 0.508430818456 -838.548591087037 -0.599122229792 -838.583062589079 -0.034471502041 -838.585700797830 -0.002638208752 -838.585778076929 -0.000077279099 -838.585799725683 -0.000021648754 -838.585798879960 0.000000845723 -838.585798943581 -0.000000063621 -838.585799051319 -0.000000107738 -838.585799160423 -0.000000109104 -838.585799177450 -0.000000017027 -838.585799178348 -0.000000000898 -838.585799178394 -0.000000000045 -838.585799178396 -0.000000000002 -838.585799178 17 8.344887057745e+02 -4.673004500168e+03 1.638558382458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 8.12D+02 1.77D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 1.36D+02 2.54D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 8.55D-01 8.09D-02. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 4.25D-04 1.35D-03. 84 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 7.91D-08 3.07D-05. 14 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 8.91D-12 3.54D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 1.85D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.738 9.085 164.067 -14.381 2.124 130.424 582.091 35.130 378.678 -38.379 13.019 260.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2221.600S 2018-03-26T12:30:15.000+02:00 -18.76588 -14.06571 -14.03571 -10.02758 -9.97003 -9.96410 -9.95858 -9.95321 -9.95027 -9.92182 -9.92174 -9.92089 -9.91807 -9.91764 -9.91735 -9.91449 -9.91209 -9.91183 -9.90956 -9.90826 -0.98131 -0.93187 -0.89647 -0.79353 -0.77891 -0.73672 -0.72289 -0.68904 -0.68446 -0.67037 -0.63542 -0.61510 -0.58921 -0.56140 -0.54823 -0.54148 -0.53306 -0.50754 -0.49942 -0.45319 -0.45201 -0.44418 -0.43175 -0.41582 -0.41284 -0.40919 -0.40196 -0.39205 -0.38566 -0.38439 -0.37660 -0.37263 -0.36317 -0.35037 -0.34133 -0.32585 -0.32394 -0.31750 -0.31184 -0.30876 -0.29433 -0.26047 -0.24076 -0.23859 -0.23157 -0.21545 -0.21013 -0.19717 -0.09068 -0.05522 -0.05038 -0.04375 -0.01164 0.00244 0.05426 0.06524 0.07623 0.08507 0.09476 0.09845 0.10672 0.10939 0.11259 0.11861 0.12511 0.12917 0.13335 0.13498 0.13956 0.15264 0.15499 0.16135 0.17248 0.18260 0.19055 0.19993 0.20456 0.20976 0.22066 0.23567 0.24449 0.24533 0.25077 0.25759 0.26277 0.26648 0.27139 0.28170 0.28757 0.28894 0.29663 0.30615 0.31332 0.32169 0.32731 0.33157 0.33756 0.34641 0.35027 0.35434 0.35800 0.35875 0.36567 0.36667 0.37143 0.37591 0.37870 0.38501 0.39015 0.39209 0.39594 0.40184 0.40623 0.40880 0.42236 0.43050 0.43120 0.43748 0.45673 0.45963 0.46278 0.46529 0.47237 0.48265 0.50211 0.51498 0.52110 0.53860 0.56378 0.58564 0.59190 0.59722 0.59958 0.60822 0.61591 0.61911 0.62992 0.64440 0.64762 0.65479 0.66612 0.69358 0.69799 0.70859 0.72034 0.75368 0.76755 0.78042 0.84334 0.84787 0.86127 0.88763 0.90221 0.91788 0.92519 0.93154 0.94490 0.96637 0.96854 0.98134 0.99471 0.99895 1.00750 1.02718 1.03452 1.05486 1.06375 1.10958 1.14331 1.15423 1.16558 1.17929 1.21017 1.24465 1.28358 1.28503 1.30806 1.33240 1.37984 1.44778 1.47353 1.47952 1.55872 1.66660 22.26947 22.32652 22.42440 22.45315 22.52398 22.53360 22.54390 22.57516 22.60311 22.62221 22.63189 22.66208 22.66381 22.67510 22.73258 22.76023 22.77471 31.50955 31.55050 41.53268 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 O N N 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 -0.193943 -0.221728 -0.342679 -0.329234 -0.294606 0.510296 0.127206 0.311591 -0.550691 0.270517 0.290043 -0.307105 -0.363921 -0.359246 -0.431369 -0.211620 -0.242466 -0.204843 -0.241643 -0.241616 0.295079 0.289896 0.269446 0.236708 0.263090 0.280464 0.243827 0.228188 0.228148 0.233032 0.226235 0.232946 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 O N N C C C C C C C C C C C C C C C C C -0.193943 -0.221728 -0.342679 -0.034156 -0.004710 0.510296 0.127206 0.311591 -0.281245 0.270517 0.290043 -0.070398 -0.100831 -0.078782 -0.187542 0.016567 -0.014318 0.028189 -0.015408 -0.008670 0.00000 7.68592767e-01 -1.11625985e+00 -7.90470189e-01 3.44738101e+02 9.08512651e+00 1.64067349e+02 -1.43808557e+01 2.12394240e+00 1.30424235e+02 -3.4526 -0.0006 0.0003 0.0004 2.2566 9.2090 24.2837 42.8383 62.5587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2564 42.8339 62.5542 106.3633 127.9706 161.1637 187.6636 197.3441 264.4470 286.9429 328.5643 381.4313 399.1837 407.4256 445.2279 466.6050 508.5546 550.2380 559.4323 571.5001 580.0797 610.1826 622.1329 648.1547 674.4196 693.8838 700.0720 711.1757 737.3444 758.2314 761.4097 783.4868 791.7559 830.3133 841.0683 842.7090 851.1174 879.3844 906.1000 921.8079 949.8841 974.2026 984.1612 985.7983 989.2853 996.3001 1009.3040 1021.5074 1023.8679 1068.9584 1079.5277 1100.8086 1132.6263 1143.7810 1163.0992 1170.1019 1170.1834 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