Gaussian 09 GINC-KIMIK2079 CBGUSER 000277666 EM64L-G09RevD.01 20-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 354.2569999999997 0 1 AuxInfo=1/0/N:24,27,23,26,16,21,15,20,14,19,17,25,12,18,9,11,8,10,13,22,28,3,4,5,6,7,1,2/E:(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2,27.1,28.1/rA:43O1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s2;;s8;;s10;s8;s3s12;s9;s8;s9;s13s14;s10;s11;s10;s11;s4s18;s15;s16s23;s19s22;s20;s21s26;s5s6s7;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24801.inp" -scrdir="/scratch/" chk=000277666.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 000277666 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 16 16 14 14 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 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 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 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 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 7 7 5 13 43 6 22 28 28 28 9 12 15 14 16 11 18 20 19 21 13 29 17 17 30 23 31 24 32 33 22 34 25 35 26 36 27 37 25 24 38 40 39 27 41 42 1.2052 1.2394 1.3109 1.4463 1.0504 1.2539 1.4433 1.3298 1.4271 1.4916 1.4204 1.4277 1.4324 1.4313 1.4309 1.4204 1.427 1.4323 1.4322 1.431 1.3819 1.0896 1.4301 1.3706 1.0915 1.3719 1.0892 1.3722 1.0896 1.0938 1.3825 1.0939 1.3698 1.0899 1.3719 1.0899 1.3725 1.089 1.4352 1.4264 1.0899 1.0893 1.0916 1.4263 1.0892 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 5 5 13 6 3 4 1 1 2 9 9 12 8 8 14 11 11 18 10 10 19 8 8 13 3 3 12 9 9 17 8 8 23 9 9 24 13 13 14 10 10 22 11 11 25 10 10 26 11 11 27 4 4 18 15 15 24 16 16 23 19 19 22 20 20 27 21 21 26 5 5 6 3 3 3 4 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 43 43 22 28 28 2 28 28 12 15 15 14 16 16 18 20 20 19 21 21 13 29 29 12 17 17 17 30 30 23 31 31 24 32 32 14 33 33 22 34 34 25 35 35 26 36 36 27 37 37 18 25 25 24 38 38 23 40 40 22 39 39 27 41 41 26 42 42 6 7 7 118.8352 123.0386 118.1262 117.1078 124.6322 119.9951 124.4049 121.6608 113.9344 119.5228 119.1976 121.2795 119.2147 119.1944 121.5909 119.4318 119.2233 121.3449 119.2764 119.144 121.5795 119.4255 118.5164 122.0582 117.0328 121.383 121.5841 121.0587 118.6228 120.3186 120.2951 118.753 120.9518 120.4157 118.6744 120.9099 119.1942 119.4821 121.3237 119.9495 119.2033 120.8472 120.8323 118.5609 120.6069 120.3698 118.6126 121.0175 120.3861 118.6873 120.9267 126.0048 113.2055 120.7897 120.5215 120.8332 118.6454 120.3756 120.9248 118.6996 119.7203 121.6456 118.6341 120.3871 120.9014 118.7115 120.4896 120.8622 118.6481 124.3683 124.9672 110.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 43 5 5 43 43 22 6 6 3 3 4 4 1 1 2 2 12 12 15 15 9 9 15 15 9 9 12 12 8 8 16 16 8 8 14 14 18 18 20 20 11 11 20 20 11 11 18 18 10 10 21 21 10 10 19 19 8 8 29 29 3 3 12 12 9 9 30 30 8 8 31 31 9 9 32 32 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 4 4 18 18 15 15 38 38 20 20 41 41 3 3 3 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 5 5 13 13 13 13 6 22 22 28 28 28 28 28 28 28 28 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 13 13 13 13 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 24 24 24 24 27 27 27 27 28 28 12 17 12 17 28 18 25 6 7 5 7 5 6 5 6 14 16 14 16 13 29 13 29 23 31 23 31 17 30 17 30 24 32 24 32 19 21 19 21 22 34 22 34 26 36 26 36 25 35 25 35 27 37 27 37 3 17 3 17 14 33 14 33 13 33 13 33 24 38 24 38 23 40 23 40 4 25 4 25 22 39 22 39 27 41 27 41 26 42 26 42 19 39 19 39 16 40 16 40 21 42 21 42 -179.9999 0.0006 -179.9938 0.0068 0.0057 -179.9937 -179.9991 0.005 -179.9958 179.9976 -0.0013 0.008 -179.993 -179.9997 0.0013 0.0002 -179.9988 0.0001 -179.9997 -179.9999 0.0002 -0.0002 179.9997 179.9999 -0.0003 -0.0002 179.9998 179.9997 -0.0003 -0.0001 179.9998 179.9998 -0.0003 0.0 179.9999 -179.9999 0.0 -0.0001 179.9997 179.9997 -0.0005 0.0007 -179.999 -179.999 0.0013 0.0004 -179.9996 -179.9999 0.0001 -0.0002 179.9999 -180.0 0.0001 0.0002 -179.9998 180.0 0.0 -179.9991 0.0003 0.001 -179.9996 179.9991 -0.0012 -0.0003 179.9995 0.0002 -179.9996 -179.9997 0.0005 0.0 -180.0 -180.0 0.0001 -0.0002 179.9998 179.9999 -0.0001 179.9979 -0.0012 -0.0023 179.9986 -0.0003 179.9991 179.9997 -0.0009 0.0002 -179.9997 -179.9999 0.0003 0.0004 -179.9994 -179.9997 0.0005 -179.9982 0.0023 0.001 -179.9985 0.0002 -179.9998 -179.9998 0.0002 -0.0006 179.9993 179.9993 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 19701 NPrTT= 103011 LenC2= 13932 LenP2D= 42924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.83D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00587 0.00859 0.01081 0.01573 0.01697 0.01703 0.01711 0.01715 0.01724 0.01731 0.01733 0.01795 0.01884 0.01900 0.01917 0.01934 0.01939 0.01940 0.01976 0.02010 0.02055 0.02058 0.02069 0.02071 0.02095 0.02095 0.02106 0.02112 0.02168 0.02172 0.02190 0.02212 0.02259 0.02273 0.02274 0.02770 0.05856 0.08885 0.11281 0.12236 0.13640 0.15459 0.15979 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16027 0.17523 0.18318 0.21965 0.21997 0.22001 0.22257 0.22313 0.22431 0.22704 0.23139 0.23927 0.24025 0.24320 0.24552 0.24707 0.24781 0.24973 0.25038 0.25350 0.26614 0.29687 0.30887 0.32955 0.34377 0.34408 0.34637 0.34655 0.34820 0.34824 0.34838 0.34859 0.34875 0.34887 0.34896 0.34907 0.34920 0.35107 0.36445 0.37151 0.38392 0.38568 0.38650 0.39007 0.39121 0.39333 0.39687 0.40670 0.40890 0.41012 0.41138 0.41318 0.41590 0.42806 0.44812 0.45936 0.47543 0.48290 0.48593 0.48615 0.49783 0.49930 0.50083 0.51679 0.55578 0.62272 0.70125 0.92752 1.18631 RFO step: Lambda=-1.02062618D-09. 1 2 0.00022912 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A65 A66 A67 A68 A69 A70 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.41521 2.50736 2.52224 2.67026 1.97586 2.48343 2.70087 2.52488 2.63837 2.80215 2.74140 2.70015 2.71198 2.71692 2.70377 2.74756 2.69175 2.71764 2.71452 2.70619 2.65163 2.07369 2.71293 2.62634 2.07138 2.63978 2.07188 2.64329 2.07176 2.06497 2.66296 2.07026 2.62927 2.07124 2.63638 2.07166 2.64163 2.07204 2.71648 2.70454 2.06973 2.06974 2.06830 2.70818 2.06970 2.07034 2.10179 2.04312 2.13825 1.98064 2.16528 2.03425 2.14217 2.11671 2.02423 2.07875 2.07714 2.12729 2.07332 2.07797 2.13190 2.08487 2.07559 2.12273 2.07510 2.07656 2.13152 2.09870 2.08392 2.10056 2.06232 2.10652 2.11434 2.12181 2.07189 2.08948 2.10502 2.07782 2.10035 2.10702 2.07644 2.09973 2.07944 2.07074 2.13300 2.10045 2.10856 2.07417 2.10831 2.07544 2.09943 2.10708 2.07253 2.10357 2.10704 2.07635 2.09980 2.18435 2.00054 2.09827 2.10048 2.09649 2.08622 2.09875 2.09747 2.08697 2.09937 2.12896 2.05486 2.09848 2.09863 2.08608 2.10162 2.09629 2.08527 2.16685 2.15892 1.95673 3.12505 -0.01092 -3.14065 0.00512 -0.00499 3.14077 3.10341 0.01666 -3.13143 -3.07783 0.02085 -0.20930 2.97083 3.09292 -0.08700 -0.03568 3.06758 -0.00022 3.14097 -3.14126 -0.00007 -0.00032 -3.14090 3.14070 0.00012 0.00018 3.14146 -3.14084 0.00044 0.00065 -3.14158 -3.14053 0.00042 -0.00029 -3.14155 3.14089 -0.00037 -0.00324 3.14005 3.13832 -0.00158 0.00307 3.13964 -3.13848 -0.00191 0.00129 -3.13997 -3.14034 0.00159 0.00017 -3.13984 3.14001 -0.00001 0.00087 3.14152 -3.13896 0.00169 -3.13693 0.00047 0.00364 3.14105 3.13724 -0.00281 -0.00006 -3.14011 -0.00051 3.13948 -3.14146 -0.00147 0.00005 3.14153 -3.14122 0.00025 0.00053 -3.14110 -3.14140 0.00016 3.13491 0.00014 -0.00176 -3.13652 0.00307 -3.13890 -3.14013 0.00109 -0.00026 -3.14146 3.14099 -0.00021 0.00016 3.14109 -3.14048 0.00045 -3.13872 0.00324 -0.00327 3.13869 -0.00041 3.14122 3.14130 -0.00026 -0.00048 -3.14142 3.14071 -0.00022 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00012 -0.00002 -0.00009 -0.00004 0.00005 0.00010 -0.00007 0.00020 0.00024 0.00004 -0.00004 0.00001 0.00008 0.00005 -0.00002 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.41521 2.50734 2.52222 2.67026 1.97586 2.48344 2.70087 2.52488 2.63835 2.80218 2.74140 2.70015 2.71198 2.71692 2.70377 2.74756 2.69175 2.71764 2.71452 2.70619 2.65163 2.07369 2.71293 2.62634 2.07138 2.63978 2.07188 2.64329 2.07177 2.06497 2.66296 2.07026 2.62927 2.07124 2.63638 2.07166 2.64163 2.07204 2.71649 2.70454 2.06973 2.06974 2.06830 2.70818 2.06970 2.07034 2.10179 2.04312 2.13826 1.98062 2.16529 2.03426 2.14216 2.11671 2.02424 2.07875 2.07714 2.12729 2.07332 2.07797 2.13190 2.08487 2.07559 2.12272 2.07510 2.07657 2.13152 2.09870 2.08392 2.10056 2.06231 2.10652 2.11434 2.12181 2.07189 2.08948 2.10502 2.07781 2.10035 2.10702 2.07644 2.09973 2.07944 2.07074 2.13301 2.10045 2.10856 2.07416 2.10831 2.07544 2.09943 2.10708 2.07253 2.10358 2.10704 2.07635 2.09980 2.18435 2.00055 2.09827 2.10048 2.09649 2.08622 2.09875 2.09747 2.08697 2.09937 2.12896 2.05485 2.09848 2.09863 2.08608 2.10162 2.09629 2.08527 2.16687 2.15891 1.95673 3.12517 -0.01093 -3.14073 0.00507 -0.00494 3.14087 3.10334 0.01685 -3.13119 -3.07779 0.02081 -0.20929 2.97091 3.09297 -0.08702 -0.03563 3.06757 -0.00022 3.14096 -3.14126 -0.00007 -0.00032 -3.14091 3.14070 0.00011 0.00019 3.14147 -3.14083 0.00045 0.00065 -3.14158 -3.14052 0.00043 -0.00028 -3.14154 3.14089 -0.00037 -0.00325 3.14004 3.13831 -0.00159 0.00310 3.13965 -3.13846 -0.00191 0.00129 -3.13996 -3.14034 0.00159 0.00017 -3.13984 3.14001 0.00000 0.00088 3.14153 -3.13896 0.00169 -3.13689 0.00047 0.00368 3.14104 3.13720 -0.00286 -0.00005 -3.14011 -0.00052 3.13949 -3.14147 -0.00146 0.00005 3.14153 -3.14122 0.00025 0.00053 -3.14109 -3.14140 0.00016 3.13491 0.00011 -0.00173 -3.13654 0.00306 -3.13889 -3.14014 0.00109 -0.00026 -3.14146 3.14099 -0.00020 0.00016 3.14109 -3.14048 0.00045 -3.13873 0.00321 -0.00324 3.13870 -0.00041 3.14121 3.14130 -0.00027 -0.00048 -3.14141 3.14071 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001071 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593491e-09 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 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 7 7 5 13 43 6 22 28 28 28 9 12 15 14 16 11 18 20 19 21 13 29 17 17 30 23 31 24 32 33 22 34 25 35 26 36 27 37 25 24 38 40 39 27 41 42 1.2781 1.3268 1.3347 1.413 1.0456 1.3142 1.4292 1.3361 1.3962 1.4828 1.4507 1.4289 1.4351 1.4377 1.4308 1.4539 1.4244 1.4381 1.4365 1.4321 1.4032 1.0973 1.4356 1.3898 1.0961 1.3969 1.0964 1.3988 1.0963 1.0927 1.4092 1.0955 1.3913 1.0961 1.3951 1.0963 1.3979 1.0965 1.4375 1.4312 1.0953 1.0953 1.0945 1.4331 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 5 5 13 6 3 4 1 1 2 9 9 12 8 8 14 11 11 18 10 10 19 8 8 13 3 3 12 9 9 17 8 8 23 9 9 24 13 13 14 10 10 22 11 11 25 10 10 26 11 11 27 4 4 18 15 15 24 16 16 23 19 19 22 20 20 27 21 21 26 5 5 6 3 3 3 4 5 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 43 43 22 28 28 2 28 28 12 15 15 14 16 16 18 20 20 19 21 21 13 29 29 12 17 17 17 30 30 23 31 31 24 32 32 14 33 33 22 34 34 25 35 35 26 36 36 27 37 37 18 25 25 24 38 38 23 40 40 22 39 39 27 41 41 26 42 42 6 7 7 120.4239 117.0624 122.5129 113.4824 124.0616 116.5541 122.7371 121.2786 115.9799 119.1038 119.0114 121.8848 118.7925 119.0587 122.1488 119.4543 118.9225 121.6232 118.8943 118.9784 122.1273 120.2468 119.4 120.3532 118.162 120.6949 121.1427 121.5709 118.7108 119.7183 120.6088 119.0501 120.3411 120.7231 118.9714 120.3055 119.1433 118.6445 122.2121 120.3469 120.8116 118.8409 120.7972 118.9141 120.2886 120.7269 118.7472 120.526 120.7244 118.9661 120.3095 125.1543 114.6227 120.222 120.3484 120.1201 119.5316 120.2496 120.176 119.5744 120.2849 121.9805 117.7346 120.2338 120.2428 119.5234 120.414 120.1087 119.4773 124.1514 123.697 112.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 43 5 5 43 43 22 6 6 3 3 4 4 1 1 2 2 12 12 15 15 9 9 15 15 9 9 12 12 8 8 16 16 8 8 14 14 18 18 20 20 11 11 20 20 11 11 18 18 10 10 21 21 10 10 19 19 8 8 29 29 3 3 12 12 9 9 30 30 8 8 31 31 9 9 32 32 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 4 4 18 18 15 15 38 38 20 20 41 3 3 3 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 5 5 13 13 13 13 6 22 22 28 28 28 28 28 28 28 28 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 13 13 13 13 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 24 24 24 24 27 27 27 28 28 12 17 12 17 28 18 25 6 7 5 7 5 6 5 6 14 16 14 16 13 29 13 29 23 31 23 31 17 30 17 30 24 32 24 32 19 21 19 21 22 34 22 34 26 36 26 36 25 35 25 35 27 37 27 37 3 17 3 17 14 33 14 33 13 33 13 33 24 38 24 38 23 40 23 40 4 25 4 25 22 39 22 39 27 41 27 41 26 42 26 42 19 39 19 39 16 40 16 40 21 42 21 179.0523 -0.6256 -179.9458 0.2931 -0.286 179.953 177.8121 0.9544 -179.4175 -176.3466 1.1945 -11.9921 170.216 177.2114 -4.9849 -2.0445 175.7592 -0.0128 179.9642 -179.9809 -0.0039 -0.0185 -179.9606 179.9487 0.0066 0.0105 179.9925 -179.9567 0.0253 0.037 -179.9994 -179.9393 0.0243 -0.0164 -179.9973 179.9598 -0.0211 -0.1856 179.9118 179.8123 -0.0903 0.176 179.8883 -179.8218 -0.1095 0.0737 -179.907 -179.9285 0.0908 0.0098 -179.8998 179.9091 -0.0004 0.0499 179.9961 -179.8494 0.0968 -179.7327 0.0272 0.2088 179.9687 179.7504 -0.1612 -0.0035 -179.915 -0.029 179.8792 -179.9922 -0.084 0.0029 179.9962 -179.9789 0.0145 0.0302 -179.9717 -179.9892 0.009 179.617 0.0082 -0.1009 -179.7096 0.1758 -179.8459 -179.9159 0.0624 -0.0149 -179.9921 179.9654 -0.0118 0.0093 179.9714 -179.9362 0.0259 -179.8353 0.1855 -0.1872 179.8336 -0.0234 179.9784 179.9832 -0.015 -0.0277 -179.99 179.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 354.2569999999997 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17.242972 16.972790 5.895773 2.190727 1.095576 9.526747 14.281648 13.092597 16.607632 15.593650 11.082054 6.014339 4.837513 4.348102 2.500839 18.295970 6.840223 17.846769 2.511926 0.000000 3.773124 1.768749 1.045578 4.657723 2.035812 3.957916 2.527439 4.085554 4.888057 8.140062 8.880580 2.661123 2.162902 4.594244 5.056147 6.294798 3.436685 6.719192 8.343578 9.037043 10.305720 6.042808 6.397643 6.930131 6.998153 10.407098 10.985016 2.564799 2.434734 5.555685 4.944504 7.026123 3.737022 6.298166 9.133986 8.742361 10.955688 7.207353 6.778857 8.024741 11.145916 12.079524 0.000000 0.4256715 0.0566313 0.0501115 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 103011 LenC2= 13933 LenP2D= 42863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.98D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1231.18298789607 -1230.27897473370 0.904013162369 -1230.30329733650 -0.024322602804 -1231.36351541811 -1.060218081607 -1231.56841193218 -0.204896514067 -1231.56309161794 0.005320314236 -1231.57629619624 -0.013204578303 -1231.68861219216 -0.112315995921 -1231.68872669427 -0.000114502109 -1231.68931162080 -0.000584926526 -1231.68936355052 -0.000051929722 -1231.68937249557 -0.000008945050 -1231.68942690457 -0.000054409003 -1231.68943009239 -0.000003187812 -1231.68942299519 0.000007097200 -1231.68943419733 -0.000011202140 -1231.68943707336 -0.000002876028 -1231.68943719873 -0.000000125376 -1231.68943720410 -0.000000005374 -1231.68943720435 -0.000000000248 -1231.68943720439 -0.000000000033 -1231.68943720446 -0.000000000072 -1231.68943720 22 1.227164069875e+03 -7.228616667678e+03 2.590287918007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.76360389e-01 1.21043736e+00 -8.55075698e-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 40 41 42 43 8 8 7 7 7 7 7 6 6 6 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 -0.085519388 -0.043706776 0.032797718 0.090103178 -0.031011051 0.017517793 0.039094013 0.007125305 -0.006315328 -0.002167731 0.049794283 -0.033562254 -0.021660917 -0.006357497 0.005084990 0.013246104 -0.052959179 0.035297131 0.002316968 0.065440051 -0.044299443 0.003630694 -0.014007969 0.009284040 -0.000844051 0.014200188 -0.009521374 0.005890115 -0.013877745 0.009152347 -0.004117840 0.014729150 -0.009796091 0.012608131 0.001494391 -0.001489052 -0.021268375 -0.010839712 0.008089057 0.010344455 0.007205930 -0.005271826 -0.012532333 -0.008342512 0.006125000 -0.017149850 0.004168593 -0.002162698 -0.018014376 -0.005449296 0.004358476 -0.013159294 -0.009576767 0.007012783 -0.013963075 0.005856580 -0.003451864 0.014026981 -0.005860589 0.003449338 0.014017708 0.007960275 -0.005953144 0.021993371 0.004032462 -0.003584521 0.015355976 0.006873891 -0.005215881 0.017843737 -0.002328662 0.000931712 0.012866781 -0.004046338 0.002265752 -0.016183777 0.001984213 -0.000742235 -0.015559881 -0.005894935 0.004567789 -0.023260614 0.017942991 -0.011202405 -0.000758742 -0.004389856 0.003015408 -0.000970452 0.002298566 -0.001528425 0.001309051 -0.003869380 0.002577929 -0.000756280 0.003652912 -0.002451481 -0.000081535 -0.001909822 0.001303233 0.003180884 -0.000844721 0.000446627 -0.000588270 0.003480508 -0.002329188 0.000436448 -0.003521141 0.002360937 -0.000922554 0.004054458 -0.002703395 0.003307885 -0.001731144 0.001038477 0.002548525 -0.000764398 0.000418705 0.002515047 0.002755694 -0.001960858 -0.002793255 -0.002687719 0.001929136 -0.003634429 0.002036457 -0.001232859 -0.010729031 0.006890310 -0.004250053 0.090103178 0.018361903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.71538531078 -1231.71540950985 -0.000024199076 -1231.71540888801 0.000000621847 -1231.71540923942 -0.000000351409 -1231.71540993406 -0.000000694639 -1231.71541000832 -0.000000074263 -1231.71541001058 -0.000000002263 -1231.71541001105 -0.000000000471 -1231.71541001111 -0.000000000055 -1231.71541001110 0.000000000009 -1231.71541001 10 1.225937391543e+03 -7.204809935858e+03 2.579194534249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801909 -18.798789 -14.206723 -14.103757 -14.079568 -14.048911 -14.047972 -10.016112 -9.976378 -9.942722 -9.938859 -9.935275 -9.933512 -9.928697 -9.928157 -9.928065 -9.925001 -9.924055 -9.923839 -9.923617 -9.923202 -9.918499 -9.916204 -9.916106 -9.915942 -9.915773 -9.915676 -9.915311 -1.105528 -0.995926 -0.955386 -0.943906 -0.837063 -0.811288 -0.802166 -0.772265 -0.754186 -0.732063 -0.717437 -0.710276 -0.693618 -0.683706 -0.665374 -0.663944 -0.637204 -0.603541 -0.589764 -0.574510 -0.565686 -0.555407 -0.548017 -0.547747 -0.518703 -0.498317 -0.479527 -0.474646 -0.471808 -0.466755 -0.464520 -0.460404 -0.439646 -0.426620 -0.417727 -0.417503 -0.412703 -0.404625 -0.401010 -0.396830 -0.390747 -0.383529 -0.383051 -0.381375 -0.372052 -0.364909 -0.352602 -0.351998 -0.340642 -0.336394 -0.323605 -0.317590 -0.312068 -0.311169 -0.299550 -0.297646 -0.289740 -0.278714 -0.269337 -0.267289 -0.259722 -0.246310 -0.241887 -0.236642 -0.223045 -0.210245 -0.197294 -0.187125 -0.144187 -0.126793 -0.086550 -0.072751 -0.053077 -0.041327 -0.028805 -0.019471 0.001346 0.039261 0.051643 0.057292 0.064324 0.086363 0.094047 0.099397 0.102788 0.105007 0.109701 0.112041 0.114259 0.118561 0.123748 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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13278 0.85878 0.99595 0.92729 1.04881 1.16138 1.07039 0.26713 0.36181 0.34170 1.13272 0.85892 0.98066 0.94205 0.91225 1.20777 1.17779 0.20602 0.43080 0.43937 1.15922 0.83093 0.83813 0.77083 0.91754 1.06801 1.08785 0.07818 0.29862 0.35096 1.16000 0.82993 0.90719 0.86378 1.05299 0.94977 0.82063 0.21869 0.07098 0.20937 1.15976 0.83024 0.89638 0.73680 0.86394 1.06876 0.97183 -0.09734 0.26248 0.25885 1.15986 0.83011 0.90048 0.79309 1.04138 0.96946 0.86429 0.20371 0.08972 0.22312 1.15970 0.83050 0.89827 0.62818 0.93380 0.98451 0.98378 0.04354 0.22702 0.26120 1.17435 0.81384 0.75595 0.44222 0.92416 0.86411 0.81870 -0.11218 -0.13431 0.03295 1.17435 0.81385 0.75638 0.44764 0.92404 0.86326 0.81917 -0.07016 -0.14419 0.03184 1.17436 0.81380 0.75492 0.45537 0.92563 0.88269 0.79815 -0.10518 -0.19665 0.10441 1.17437 0.81384 0.75809 0.44996 0.92681 0.88140 0.79094 -0.07262 -0.20488 0.09628 1.17431 0.81398 0.74466 0.60101 0.91178 0.88494 0.83467 0.18544 0.22685 0.24205 1.17437 0.81406 0.76709 0.30356 0.87739 0.87032 0.83505 -0.10299 -0.07567 0.06501 1.17439 0.81398 0.75324 0.56444 0.91439 0.87960 0.81571 0.03773 0.20431 0.22625 1.17438 0.81403 0.75350 0.55090 0.91132 0.88021 0.82099 0.06107 0.21179 0.22849 1.17438 0.81402 0.75384 0.55022 0.92000 0.87617 0.81590 0.07890 0.20323 0.21979 1.17434 0.81407 0.75031 0.56678 0.96947 0.84912 0.80915 0.14235 0.13519 0.17575 1.17435 0.81391 0.75235 0.59662 0.91475 0.91702 0.78232 0.06486 0.22401 0.21597 1.17437 0.81402 0.75226 0.54947 0.91918 0.90022 0.79710 0.08423 0.17148 0.23514 1.17439 0.81401 0.75485 0.55212 0.91980 0.89927 0.78854 0.07244 0.19072 0.23074 1.17438 0.81402 0.75307 0.54979 0.91310 0.90455 0.79583 0.06163 0.20420 0.23747 1.17439 0.81398 0.76843 0.36798 0.84893 0.90722 0.82420 0.04395 -0.02660 0.16248 1.17442 0.81415 0.75549 0.53339 0.94273 0.85682 0.80392 0.13718 0.07004 0.14913 1.17442 0.81415 0.75563 0.53440 0.93407 0.86052 0.80753 0.07473 0.10243 0.17947 1.17440 0.81402 0.75438 0.56332 0.94765 0.88188 0.77803 0.09597 0.14903 0.20752 1.17441 0.81415 0.75472 0.53292 0.93542 0.88425 0.78570 0.08297 0.08080 0.19634 1.17443 0.81414 0.75658 0.53329 0.94227 0.87773 0.77886 0.13145 0.03153 0.19192 1.17425 0.81456 0.78294 0.23403 0.87856 0.83138 0.87234 0.05640 0.10906 0.16221 0.51242 0.23974 0.51450 0.24214 0.51531 0.24171 0.51537 0.23926 0.50817 0.19726 0.50717 0.19616 0.51513 0.24484 0.51470 0.23712 0.51538 0.24315 0.51539 0.25082 0.51180 0.23483 0.51535 0.25110 0.51547 0.25185 0.51560 0.25336 0.45994 0.18634 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 40 41 42 43 O O N N N N N C C C 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 -0.166026 -0.288345 -0.400263 -0.083344 0.048296 -0.075224 0.049504 0.420199 0.383805 0.392505 0.385806 -0.619692 0.471800 -0.384050 -0.406674 -0.406455 -0.386522 -0.456165 -0.397475 -0.396862 -0.408040 0.115033 -0.237269 -0.237351 -0.366196 -0.241687 -0.232194 0.084266 0.247840 0.243355 0.242977 0.245375 0.294573 0.296663 0.240031 0.248179 0.241469 0.233792 0.253371 0.233550 0.232676 0.231043 0.353724 0.00000 8.70267017e-01 1.31054116e+00 -1.16118018e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2120 3.3311 -2.9514 4.9699 -102.3082 -160.4352 -168.8868 -2.9730 1.3794 -2.2807 41.5685 -16.5585 -25.0101 -2.9730 1.3794 -2.2807 17.0976 38.1109 -82.8587 -3.7795 11.9322 -59.6580 20.0310 30.9380 -83.8177 -12.6133 -19078.2538 -2150.8597 -1304.5818 29.1101 346.0404 -3.2655 720.7210 484.9253 741.7543 -4034.8669 -4357.3832 -624.0898 -250.7182 142.6169 48.6715 0 -1231.71541 5.104E-9 3.937E-6 30.9051755,-12.3108122,-18.5943633,-2.2103257,1.0255234,-1.6956325 C01 [X(C21H15N5O2)] 0.870267 1.3105412 -1.1611802 @ 0.000003135 0.000004550 0.000006933 -0.000005134 0.000006890 0.000006825 -0.000013355 0.000007305 -0.000002397 -0.000001239 0.000010419 -0.000002489 0.000017513 -0.000004876 0.000003001 0.000006379 -0.000006873 0.000007788 0.000006280 -0.000000688 0.000007236 -0.000000062 0.000003260 -0.000000642 -0.000000217 -0.000002059 -0.000000993 0.000001148 0.000001174 -0.000000338 -0.000000426 -0.000004278 -0.000001143 -0.000001101 0.000001997 0.000003787 0.000001697 0.000003827 -0.000002260 -0.000001510 -0.000001565 -0.000002697 0.000001635 0.000002267 0.000001526 0.000000971 -0.000000414 -0.000004196 -0.000000345 0.000000524 -0.000000081 0.000001011 -0.000001441 -0.000000141 -0.000000100 -0.000002117 -0.000004329 -0.000000914 -0.000001610 0.000002961 -0.000001569 -0.000003522 -0.000003992 0.000000122 -0.000002696 0.000002587 0.000000298 -0.000000142 0.000000629 -0.000001046 0.000000837 -0.000003794 -0.000000655 -0.000002024 -0.000006868 0.000000705 -0.000003223 0.000001987 -0.000001048 -0.000002751 -0.000001815 -0.000008576 0.000009509 0.000001405 0.000000514 0.000003869 0.000003364 -0.000000680 -0.000002792 -0.000004873 0.000000249 0.000003786 0.000003099 -0.000000996 -0.000002744 -0.000005494 -0.000000874 -0.000001445 -0.000002263 0.000000803 0.000000947 0.000003656 -0.000001082 -0.000004116 -0.000005752 0.000000738 0.000000297 0.000004400 -0.000000608 -0.000005128 -0.000005048 0.000000101 0.000002408 0.000000223 -0.000000598 -0.000002459 -0.000004377 -0.000000435 -0.000001164 -0.000003645 0.000000275 -0.000001501 0.000002817 -0.000000287 -0.000004269 -0.000001638 -0.000000718 0.000002031 0.000007041 354.2569999999997 AuxInfo=1/0/N:24,27,23,26,16,21,15,20,14,19,17,25,12,18,9,11,8,10,13,22,28,3,4,5,6,7,1,2/E:(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2,27.1,28.1/rA:43O1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s2;;s8;;s10;s8;s3s12;s9;s8;s9;s13s14;s10;s11;s10;s11;s4s18;s15;s16s23;s19s22;s20;s21s26;s5s6s7;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000277666 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H15N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2569999999997 0 1 AuxInfo=1/0/N:24,27,23,26,16,21,15,20,14,19,17,25,12,18,9,11,8,10,13,22,28,3,4,5,6,7,1,2/E:(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2,27.1,28.1/rA:43O1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s2;;s8;;s10;s8;s3s12;s9;s8;s9;s13s14;s10;s11;s10;s11;s4s18;s15;s16s23;s19s22;s20;s21s26;s5s6s7;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26013.inp" -scrdir="/scratch/" chk=000277666-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 000277666 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 16 16 14 14 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 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 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 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| 0.000098 0.000029 0.088382 0.026280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.349419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.9625799721 310 732 310 96 96 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 43 43 43 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 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:24,27,23,26,16,21,15,20,14,19,17,25,12,18,9,11,8,10,13,22,28,3,4,5,6,7,1,2/E:(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2,27.1,28.1/rA:43O1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s2;;s8;;s10;s8;s3s12;s9;s8;s9;s13s14;s10;s11;s10;s11;s4s18;s15;s16s23;s19s22;s20;s21s26;s5s6s7;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286505 0.000000 4.183565 2.574045 0.000000 3.980101 4.677884 4.078984 0.000000 3.632240 2.806811 1.334712 2.744971 0.000000 2.681519 3.588735 3.650993 1.314173 2.414313 0.000000 1.278075 1.326840 2.909256 3.593456 2.486435 2.388867 0.000000 7.823741 5.818700 3.732838 7.341189 4.839247 7.251534 6.551635 0.000000 8.436968 6.656047 4.254718 7.233426 5.074028 7.401938 7.163909 1.450686 0.000000 5.883478 7.597205 7.747444 3.802931 6.432972 4.187294 6.286246 11.114197 10.957447 0.000000 7.066552 8.575930 8.343345 4.276100 7.009517 5.017627 7.300346 11.449375 11.110506 1.453945 0.000000 6.415575 4.389925 2.416030 6.296180 3.643014 6.039348 5.149215 1.428856 2.482444 10.045842 10.510871 0.000000 5.595486 3.893528 1.413042 4.935793 2.385009 4.796394 4.322103 2.455695 2.841818 8.703677 9.123686 1.403183 0.000000 7.779492 6.293853 3.732271 6.035243 4.211313 6.374950 6.543919 2.486097 1.437734 9.691205 9.761719 2.838163 2.436367 0.000000 8.827051 6.679299 4.919486 8.710023 6.125054 8.532135 7.581683 1.435118 2.486652 12.478506 12.856592 2.503493 3.779167 3.792918 0.000000 9.867675 8.063249 5.685130 8.527058 6.482206 8.777074 8.594379 2.483517 1.430773 12.199448 12.255915 3.783468 4.272395 2.510658 2.841633 0.000000 6.410400 5.046671 2.475632 4.767249 2.823012 5.010453 5.189938 2.865402 2.467975 8.494546 8.689272 2.472559 1.435621 1.389799 4.300181 3.782063 0.000000 4.590861 6.194036 6.352101 2.519486 5.049623 2.764852 4.891617 9.792207 9.721500 1.424411 2.485893 8.680197 7.359791 8.511400 11.135504 11.008989 7.256616 0.000000 7.140330 8.318384 7.675279 3.705670 6.363776 4.744923 7.125817 10.505239 10.039099 2.489120 1.436462 9.683503 8.280875 8.650577 11.932283 11.114035 7.678140 2.848517 0.000000 6.301481 8.259411 8.768500 5.017154 7.495287 5.133087 6.941366 12.265042 12.202818 1.438113 2.490901 11.126450 9.828123 10.979964 13.594308 13.479707 9.740718 2.499053 3.797093 0.000000 8.343070 9.953965 9.773872 5.708119 8.440430 6.421105 8.663102 12.847805 12.464311 2.486410 1.432055 11.931178 10.540893 11.095159 14.260683 13.573217 10.064832 3.785164 2.510404 2.843261 0.000000 4.741854 5.878703 5.498625 1.429242 4.163976 2.294916 4.673837 8.718465 8.523826 2.458248 2.851762 7.708021 6.336968 7.257628 10.102427 9.767125 6.059968 1.409176 2.453472 3.783040 4.283498 0.000000 10.169985 8.053620 6.166958 9.772110 7.299304 9.711601 8.912898 2.460170 2.850722 13.541141 13.817054 3.775093 4.915769 4.288104 1.396911 2.453935 5.135727 12.235459 12.808985 14.710193 15.197565 11.131509 0.000000 10.642024 8.669272 6.491246 9.691823 7.454298 9.822237 9.365521 2.850749 2.459383 13.413820 13.540683 4.279369 5.116353 3.784934 2.453545 1.398767 4.927357 12.179014 12.434036 14.658351 14.878466 10.981095 1.431180 0.000000 6.134168 7.085554 6.301832 2.412705 4.999988 3.580837 5.955116 9.137196 8.717571 2.852434 2.458834 8.298403 6.896322 7.350567 10.560703 9.836862 6.327093 2.468087 1.391349 4.290200 3.777363 1.437500 11.461823 11.134027 0.000000 7.684122 9.654226 10.103299 6.248495 8.812487 6.481414 8.335568 13.539386 13.405256 2.462672 2.855047 12.438350 11.117669 12.138975 14.888901 14.644767 10.944994 3.770382 4.291179 1.395110 2.456877 4.920887 15.972273 15.859562 5.126819 0.000000 8.608671 10.428535 10.557782 6.540066 9.232833 7.035855 9.111382 13.808896 13.525756 2.851522 2.459758 12.808555 11.441778 12.191404 15.199656 14.688035 11.091539 4.275806 3.783726 2.452260 1.397891 5.122806 16.200456 15.962360 4.918551 1.433107 0.000000 2.408366 2.383911 2.358870 2.305819 1.336109 1.396167 1.482834 6.063132 6.393895 5.582964 6.379598 4.774744 3.638552 5.544551 7.278235 7.808776 4.155128 4.160119 5.985829 6.495593 7.794177 3.583181 8.512603 8.747460 4.717959 7.857641 8.431449 0.000000 6.153784 3.955777 2.641573 6.714405 3.973863 6.249795 4.942423 2.187517 3.477054 10.380168 10.976010 1.097349 2.174692 3.935478 2.738212 4.667049 3.467617 8.978597 10.258631 11.364320 12.405379 8.135792 4.128652 4.924267 8.875219 12.713426 13.194623 4.893733 0.000000 8.507854 7.199085 4.625665 6.290133 4.880024 6.828886 7.313902 3.475134 2.186938 9.779839 9.687866 3.934277 3.434366 1.096126 4.669477 2.737087 2.154864 8.702730 8.481310 11.124435 10.959553 7.380362 4.924746 4.129589 7.259621 12.205387 12.129713 6.178989 5.031601 0.000000 8.643615 6.406759 5.037551 9.021244 6.331276 8.686946 7.447479 2.188538 3.477731 12.754012 13.244117 2.734137 4.130431 4.670943 1.096393 3.938026 4.941439 11.374416 12.407744 13.794735 14.664317 10.436891 2.168125 3.450734 11.023799 15.124531 15.531241 7.361266 2.509905 5.624861 0.000000 10.449606 8.786649 6.306404 8.706984 6.933522 9.109906 9.192446 3.474225 2.183720 12.267331 12.194485 4.662265 4.909476 2.739046 3.937964 1.096331 4.123814 11.155029 10.980166 13.594972 13.459853 9.856166 3.451011 2.169364 9.766535 14.697119 14.634095 8.269383 5.622232 2.507427 5.034357 0.000000 6.099057 5.112348 2.692963 3.865058 2.485105 4.314965 4.970934 3.957452 3.470734 7.520195 7.642323 3.446064 2.181541 2.178234 5.392449 4.685350 1.092737 6.336866 6.599705 8.807699 9.004685 5.082314 6.209378 5.914585 5.259441 9.972512 10.060480 3.718343 4.348185 2.515828 6.011380 4.849815 0.000000 3.705677 5.524878 6.094286 2.768461 4.871852 2.466695 4.205788 9.696381 9.787471 2.197216 3.487587 8.487435 7.244311 8.677950 10.979470 11.132232 7.354883 1.095533 3.943695 2.754257 4.679298 2.162258 12.154222 12.225354 3.453947 4.142833 4.936475 3.776458 8.655649 8.999103 11.114968 11.381894 6.539639 0.000000 8.175998 9.243425 8.393536 4.574746 7.117156 5.708824 8.091791 10.971513 10.375126 3.479472 2.187975 10.261063 8.861760 8.954360 12.406154 11.352370 8.111122 3.944557 1.096053 4.674880 2.739709 3.451128 13.193667 12.708108 2.162281 4.930154 4.131256 6.879533 10.915332 8.654325 12.956438 11.114618 7.019006 5.039744 0.000000 5.695848 7.781703 8.597758 5.155238 7.389706 4.987273 6.486379 12.205385 12.272131 2.187800 3.480045 10.992718 9.757247 11.125495 13.483962 13.597691 9.829392 2.723884 4.673053 1.096275 3.939525 4.126934 14.660344 14.714520 4.927246 2.168369 3.451259 6.267883 11.126656 11.373431 13.598578 13.798671 8.969048 2.521649 5.628244 0.000000 9.245347 10.739335 10.347639 6.307227 9.022202 7.163115 9.473915 13.231852 12.736511 3.477618 2.184933 12.404641 11.003210 11.333578 14.659559 13.769006 10.398933 4.666313 2.739083 3.939738 1.096478 4.923454 15.523205 15.108239 4.124093 3.453740 2.168742 8.500061 12.953867 11.093896 15.131526 13.569662 9.316372 5.634235 2.510549 5.036003 0.000000 10.971500 8.791084 7.080177 10.794618 8.264414 10.676194 9.734739 3.454139 3.945892 14.565914 14.875362 4.664816 5.894661 5.383347 2.164826 3.439538 6.207254 13.243823 13.884903 15.711123 16.262183 12.167546 1.095256 2.189320 12.532200 16.988509 17.247743 9.438058 4.835504 6.002090 2.500364 4.347857 7.287226 13.122188 14.281820 15.626624 16.602411 0.000000 6.518333 7.134343 5.968859 2.563734 4.747398 3.868199 6.132332 8.468580 7.925367 3.946020 3.464187 7.755791 6.360472 6.525118 9.901449 8.972982 5.617272 3.440281 2.178726 5.384031 4.684519 2.174563 10.718885 10.300239 1.094497 6.203367 5.909757 4.760897 8.434320 6.338590 10.445138 8.835779 4.529866 4.328781 2.523893 5.997425 4.854671 11.801798 0.000000 11.730619 9.764521 7.571578 10.666515 8.503453 10.852052 10.453616 3.945937 3.452870 14.357353 14.422139 5.374613 6.186721 4.674375 3.438962 2.167096 5.903159 13.151877 13.272970 15.625529 15.735491 11.924951 2.189788 1.095260 12.002075 16.801842 16.853319 9.807394 6.001681 4.836155 4.347324 2.502528 6.843084 13.237320 13.486670 15.715404 15.916114 2.511604 11.128015 0.000000 8.193374 10.265702 10.914490 7.174269 9.651713 7.278149 8.960270 14.421904 14.348383 3.457384 3.950166 13.278624 11.986654 13.110098 15.747958 15.611403 11.888236 4.660258 5.386383 2.164497 3.441567 5.899475 16.865053 16.802369 6.198397 1.095236 2.190950 8.623530 13.494307 13.214648 15.935459 15.696549 10.941160 4.851480 6.007069 2.503571 4.349276 17.865120 7.281071 17.760828 0.000000 9.671790 11.517513 11.644695 7.616749 10.318103 8.131217 10.199120 14.863694 14.545896 3.947021 3.453244 13.882422 12.510450 13.195741 16.260619 15.683143 12.124602 5.371351 4.672918 3.437398 2.165851 6.193994 17.242971 16.972790 5.895774 2.190727 1.095576 9.526747 14.281647 13.092596 16.607632 15.593650 11.082053 6.014339 4.837513 4.348101 2.500839 18.295969 6.840222 17.846769 2.511927 0.000000 3.773124 1.768748 1.045578 4.657723 2.035811 3.957916 2.527439 4.085555 4.888057 8.140061 8.880580 2.661124 2.162902 4.594244 5.056147 6.294798 3.436685 6.719191 8.343578 9.037043 10.305720 6.042807 6.397643 6.930132 6.998152 10.407098 10.985015 2.564798 2.434734 5.555685 4.944505 7.026124 3.737022 6.298166 9.133986 8.742361 10.955688 7.207353 6.778857 8.024742 11.145915 12.079524 0.000000 C21H15N5O2 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 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:24,27,23,26,16,21,15,20,14,19,17,25,12,18,9,11,8,10,13,22,28,3,4,5,6,7,1,2/E:(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2,27.1,28.1/rA:43O1O1NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s2;;s8;;s10;s8;s3s12;s9;s8;s9;s13s14;s10;s11;s10;s11;s4s18;s15;s16s23;s19s22;s20;s21s26;s5s6s7;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s25;s24;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4256715 0.0566313 0.0501115 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= 19701 NPrTT= 103011 LenC2= 13933 LenP2D= 42863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.98D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1231.19352976869 -1230.05151797957 1.142011789116 -1231.02481689310 -0.973298913526 -1231.02659553948 -0.001778646377 -1231.68057965382 -0.653984114348 -1231.68340703321 -0.002827379383 -1231.70821547410 -0.024808440895 -1231.71432600648 -0.006110532383 -1231.71501451457 -0.000688508087 -1231.71520452550 -0.000190010933 -1231.71527342146 -0.000068895957 -1231.71529030999 -0.000016888532 -1231.71536261176 -0.000072301768 -1231.71536651423 -0.000003902465 -1231.71535554219 0.000010972034 -1231.71536759151 -0.000012049321 -1231.71537084609 -0.000003254577 -1231.71537092149 -0.000000075397 -1231.71537093200 -0.000000010516 -1231.71537093245 -0.000000000450 -1231.71537093249 -0.000000000036 -1231.71537093248 0.000000000010 -1231.71537093 22 1.225937615390e+03 -7.204810080955e+03 2.579194514661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 402653184 MDV= 402455071 LenX= 402455071 LenY= 402358530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.40D+03 5.69D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.04D+03 1.34D+01. 129 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 9.99D+00 2.57D-01. 129 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.10D-02 6.54D-03. 113 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.45D-06 1.19D-04. 29 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.73D-10 8.97D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.78D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 660 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 446.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 914.975 -22.198 322.206 -4.361 7.728 103.293 1984.479 -102.982 781.415 -5.088 24.619 161.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6144.600S 2018-03-20T11:39:21.000+01:00 -18.80191 -18.79879 -14.20672 -14.10376 -14.07958 -14.04891 -14.04797 -10.01611 -9.97638 -9.94271 -9.93886 -9.93528 -9.93352 -9.92869 -9.92815 -9.92807 -9.92500 -9.92406 -9.92384 -9.92362 -9.92321 -9.91849 -9.91620 -9.91610 -9.91593 -9.91577 -9.91567 -9.91531 -1.10553 -0.99593 -0.95539 -0.94391 -0.83706 -0.81128 -0.80216 -0.77226 -0.75418 -0.73206 -0.71744 -0.71028 -0.69362 -0.68371 -0.66537 -0.66395 -0.63720 -0.60354 -0.58977 -0.57451 -0.56569 -0.55541 -0.54802 -0.54774 -0.51870 -0.49832 -0.47952 -0.47464 -0.47180 -0.46675 -0.46452 -0.46040 -0.43965 -0.42662 -0.41773 -0.41751 -0.41270 -0.40462 -0.40101 -0.39683 -0.39075 -0.38353 -0.38305 -0.38138 -0.37205 -0.36491 -0.35260 -0.35199 -0.34064 -0.33639 -0.32361 -0.31759 -0.31207 -0.31117 -0.29955 -0.29765 -0.28974 -0.27872 -0.26934 -0.26729 -0.25972 -0.24631 -0.24189 -0.23664 -0.22305 -0.21024 -0.19729 -0.18713 -0.14419 -0.12679 -0.08655 -0.07275 -0.05308 -0.04132 -0.02881 -0.01947 0.00134 0.03926 0.05164 0.05729 0.06431 0.08636 0.09405 0.09941 0.10279 0.10502 0.10969 0.11204 0.11426 0.11856 0.12375 0.12516 0.12620 0.12957 0.13360 0.14565 0.16348 0.16562 0.17099 0.17485 0.17663 0.18321 0.18685 0.19209 0.21079 0.21424 0.21531 0.21860 0.22386 0.23273 0.23452 0.24517 0.24685 0.25147 0.25215 0.25567 0.25841 0.26486 0.27029 0.27690 0.28544 0.28799 0.29371 0.29663 0.30026 0.30307 0.31464 0.32774 0.33128 0.33189 0.33632 0.33817 0.34337 0.34364 0.34629 0.34754 0.35031 0.35341 0.35588 0.35677 0.36234 0.36837 0.36959 0.37560 0.38030 0.38833 0.38909 0.39050 0.39188 0.39581 0.39768 0.40179 0.40381 0.40683 0.40847 0.40887 0.41136 0.41266 0.42253 0.43079 0.43941 0.43987 0.45097 0.46115 0.46299 0.46691 0.47114 0.47925 0.48529 0.49492 0.50553 0.50818 0.52482 0.52782 0.53777 0.54042 0.55166 0.56050 0.56356 0.56780 0.58117 0.58562 0.59127 0.60291 0.60701 0.61544 0.61968 0.62512 0.63369 0.64988 0.65507 0.66043 0.66782 0.67728 0.69197 0.69659 0.70440 0.72568 0.73018 0.74368 0.75100 0.75346 0.75946 0.77134 0.79095 0.80486 0.82461 0.83991 0.87028 0.88115 0.90229 0.90757 0.91490 0.92550 0.93408 0.94395 0.95335 0.95594 0.97018 0.98038 0.98713 0.99860 1.00129 1.02291 1.03034 1.04624 1.04942 1.05198 1.08751 1.12089 1.12949 1.13161 1.15142 1.15374 1.17278 1.20212 1.21366 1.22455 1.24611 1.26941 1.28199 1.28553 1.32050 1.33711 1.36997 1.39716 1.42653 1.42906 1.45606 1.46579 1.51043 1.53070 1.60451 1.73476 22.23744 22.25106 22.36747 22.45012 22.46462 22.53994 22.55168 22.55760 22.55945 22.56616 22.58140 22.65632 22.66327 22.67398 22.68129 22.72183 22.73029 22.74237 22.75136 22.76755 22.77924 31.30395 31.41103 31.44706 31.52059 31.57418 41.45760 41.54584 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 40 41 42 43 O O N N N N N C C C 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 -0.166031 -0.288359 -0.400223 -0.083382 0.048304 -0.075230 0.049508 0.420101 0.383715 0.392512 0.385905 -0.619627 0.471712 -0.383951 -0.406620 -0.406421 -0.386507 -0.456202 -0.397465 -0.396841 -0.408059 0.115097 -0.237256 -0.237316 -0.366222 -0.241747 -0.232205 0.084288 0.247796 0.243334 0.242957 0.245368 0.294597 0.296682 0.240018 0.248164 0.241454 0.233791 0.253380 0.233540 0.232686 0.231036 0.353722 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 23 24 25 26 27 28 O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.166031 -0.288359 -0.046501 -0.083382 0.048304 -0.075230 0.049508 0.420101 0.383715 0.392512 0.385905 -0.371830 0.471712 -0.140617 -0.163663 -0.161054 -0.091910 -0.159521 -0.157447 -0.148677 -0.166605 0.115097 -0.003464 -0.003776 -0.112842 -0.009061 -0.001169 0.084288 0.00000 9.18629208e-01 -1.71968847e+00 1.47267670e-01 9.14975391e+02 -2.21975089e+01 3.22205821e+02 -4.36149337e+00 7.72824588e+00 1.03293399e+02 -8.3419 -4.9296 -0.0006 0.0004 0.0013 1.6371 5.3680 19.8140 25.5425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0927 19.7632 25.4893 39.3888 51.1697 71.4005 75.5140 116.0620 127.2430 144.3538 174.4517 186.7110 190.4667 196.5122 233.5917 268.3761 296.8753 327.3954 348.9932 353.7729 381.3437 401.1054 410.2272 428.2305 463.4283 475.5051 479.7525 482.4130 496.0995 508.1445 514.4798 533.6187 536.4970 540.9816 613.4452 622.0743 650.0529 656.6447 660.1466 678.2931 695.4065 743.4047 754.9320 757.5084 760.5413 764.0359 782.7582 785.8636 787.9208 836.0570 837.9789 844.3387 873.7927 885.3144 889.5647 902.7284 919.6902 929.3428 942.9364 947.0124 963.2705 965.9792 971.2624 986.0137 993.1077 996.1047 1000.8862 1021.4853 1024.0481 1051.8415 1098.6315 1120.3620 1122.0788 1146.1128 1154.4235 1161.9623 1173.9537 1174.6300 1182.1455 1226.4452 1238.4772 1243.3803 1267.1879 1272.8825 1275.9366 1298.3750 1334.5512 1342.0365 1354.4005 1361.2797 1410.3711 1412.3115 1420.8208 1422.4816 1439.3965 1441.9813 1447.7122 1452.5905 1469.9840 1496.2628 1513.8395 1522.1708 1567.6180 1583.0177 1596.3126 1604.4058 1628.8029 1634.9764 3123.9721 3124.3793 3125.3545 3130.0088 3130.7821 3132.7813 3136.8655 3146.3026 3147.1882 3150.0748 3162.1182 3164.7332 3166.0418 3166.4984 3182.7873 5.2056 6.3306 4.5062 8.7326 5.7948 7.3040 8.2295 7.7389 7.0433 7.7919 6.2951 3.7939 5.5683 5.1685 7.6263 6.4168 6.9310 5.1039 6.6775 4.7255 5.4097 3.2104 3.4397 6.7081 5.0348 2.4823 3.4089 6.0989 7.8592 7.1146 6.6793 3.6171 7.1698 4.0272 6.9260 6.7352 8.1557 2.9174 3.0965 8.3009 8.2130 7.2712 4.8248 4.8916 1.3069 1.3390 2.4827 6.2324 2.7092 1.3200 1.2881 7.8928 1.4940 1.6201 4.9265 1.6472 5.3905 1.3086 1.4876 3.9760 4.0923 1.3936 1.4406 1.3749 1.3377 1.3620 1.3541 2.2905 2.2849 4.8120 6.8493 1.9354 1.7555 1.2519 1.2375 2.0848 1.1088 1.1206 1.5993 2.6174 1.9616 1.6487 2.3967 1.7607 1.8111 2.4424 7.0465 4.9933 2.1611 2.0673 5.6580 5.3771 3.7882 3.8434 4.0666 3.6836 2.7650 2.2877 3.7379 2.5407 3.8563 3.3356 7.0477 7.2640 5.9765 5.5968 6.6470 6.7085 1.0861 1.0900 1.0880 1.0893 1.0889 1.0885 1.0901 1.0953 1.0948 1.0917 1.0783 1.1002 1.1003 1.0965 1.0954 0.0000 0.0015 0.0017 0.0080 0.0089 0.0219 0.0276 0.0614 0.0672 0.0957 0.1129 0.0779 0.1190 0.1176 0.2452 0.2723 0.3599 0.3223 0.4792 0.3485 0.4635 0.3043 0.3410 0.7248 0.6371 0.3307 0.4623 0.8363 1.1396 1.0824 1.0416 0.6068 1.2159 0.6944 1.5356 1.5356 2.0305 0.7411 0.7951 2.2501 2.3401 2.3676 1.6201 1.6538 0.4454 0.4605 0.8962 2.2678 0.9910 0.5436 0.5329 3.3152 0.6721 0.7481 2.2969 0.7909 2.6864 0.6659 0.7793 2.1009 2.2372 0.7662 0.8007 0.7876 0.7773 0.7962 0.7992 1.4081 1.4118 3.1367 4.8708 1.4313 1.3023 0.9689 0.9717 1.6584 0.9003 0.9110 1.3168 2.3196 1.7727 1.5017 2.2675 1.6808 1.7372 2.4258 7.3942 5.2987 2.3357 2.2570 6.6310 6.3191 4.5057 4.5820 4.9641 4.5127 3.4144 2.8440 4.7588 3.3513 5.2069 4.5536 10.2041 10.7250 8.9729 8.4882 10.3900 10.5657 6.2449 6.2693 6.2616 6.2876 6.2883 6.2944 6.3202 6.3880 6.3891 6.3824 6.3524 6.4922 6.4984 6.4774 6.5381 0.5163 0.5160 0.1055 0.4784 0.0573 1.1624 0.0247 1.6875 0.7215 3.7338 0.9354 0.9180 1.6934 3.7465 0.4659 2.5420 5.2082 0.6165 0.8922 3.2176 14.1109 1.6394 1.7042 20.5820 46.0618 8.0817 14.4136 4.9020 36.2803 4.8149 0.9504 0.7184 3.7246 0.1036 5.7472 0.8748 17.9841 0.8090 1.1641 27.2963 1.9111 4.8500 4.8317 4.2570 53.7857 56.1989 0.3575 15.7377 0.3620 28.0564 38.2932 31.5896 46.0237 25.8339 6.2137 6.3971 3.5175 100.7035 13.0752 18.0983 5.6504 13.8378 16.4092 2.0184 0.1001 0.0487 0.0117 4.8276 1.7321 213.2648 241.5413 35.7206 31.5739 10.0751 8.5646 32.2796 0.7707 6.9483 2.2506 2.7154 0.6818 1.4543 3.0119 5.3948 15.8283 34.7391 79.8843 25.8103 13.9306 39.7858 12.8562 54.2825 62.7485 1.7278 6.0890 35.7748 240.5368 159.2883 218.5200 223.9699 10.5205 0.1324 19.0161 6.7741 11.9816 5.2930 48.8868 8.1763 2.9567 0.9130 8.9973 0.3205 0.1300 9.4495 6.0682 26.7568 26.8811 0.3402 138.2684 54.5477 55.8472 10.2930 4.5928 8 8 7 7 7 7 7 6 6 6 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 -0.01 -0.02 0.09 -0.01 -0.01 0.04 0.00 -0.01 0.03 0.01 -0.04 0.15 0.00 -0.01 0.05 0.00 -0.02 0.05 -0.01 -0.02 0.06 0.01 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.02 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