Gaussian 09 GINC-KIMIK2024 CBGUSER 000263508 EM64L-G09RevD.01 26-Feb-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 296.1961999999998 0 1 AuxInfo=1/0/N:21,19,22,16,14,13,12,20,11,15,17,10,9,8,23,18,6,4,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:43OOO1NNN2N2C3C3C3C3C3C3CC3CC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;;s8s10;s9;s10s12;s1;s6s10;s2;s4;s4s5s7;s14;s17;s16;s17;s3s7s20;s11;s12;s13;s14;s14;s15;s16;s16;s4;s20;s19;s19;s19;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4693.inp" -scrdir="/scratch/" chk=000263508.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263508 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 14 15 16 16 16 17 17 19 19 19 20 20 21 21 21 22 22 22 8 14 9 16 23 17 18 32 6 18 37 15 18 23 9 11 12 11 13 15 24 13 25 26 19 27 28 29 21 30 31 20 22 34 35 36 23 33 38 39 40 41 42 43 1.3703 1.4666 1.3684 1.4672 1.2082 1.4148 1.4209 1.0218 1.3799 1.4328 1.0378 1.3047 1.3166 1.444 1.4392 1.3863 1.389 1.4154 1.3928 1.4779 1.0873 1.4075 1.0862 1.0887 1.5157 1.1034 1.1029 1.1016 1.5156 1.1031 1.1031 1.3566 1.49 1.0953 1.0994 1.0999 1.473 1.0879 1.0954 1.0997 1.0996 1.1015 1.103 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 8 9 17 17 18 6 6 18 5 18 1 1 9 2 2 8 11 11 13 8 8 10 9 9 13 10 10 12 1 1 1 19 19 27 6 6 10 2 2 2 21 21 30 4 4 20 4 4 5 14 14 14 34 34 35 17 17 23 16 16 16 38 38 39 17 17 17 41 41 42 3 3 7 1 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 14 16 18 32 32 18 37 37 15 23 9 11 11 8 12 12 13 15 15 10 24 24 13 25 25 12 26 26 19 27 28 27 28 28 10 29 29 21 30 31 30 31 31 20 22 22 5 7 7 34 35 36 35 36 36 23 33 33 38 39 40 39 40 40 41 42 43 42 43 43 7 20 20 117.4331 117.5055 117.8378 121.4577 120.7004 115.6781 120.8182 113.9783 118.8658 120.7629 113.2088 126.7111 120.0798 113.2915 126.8763 119.8322 120.4576 120.6423 118.8947 119.4164 121.567 119.0165 119.6941 121.3258 118.98 120.5177 120.7495 118.7311 102.6932 108.5535 108.4573 112.892 112.934 110.8327 118.9123 126.048 115.0368 102.6765 108.4769 108.4945 112.913 112.9052 110.8882 119.6954 115.3952 124.9091 117.8154 123.9591 118.0508 111.5178 111.2373 111.1191 108.3033 108.1871 106.2678 122.5436 122.1786 115.2777 111.5063 111.1837 111.1924 108.2298 108.2389 106.2816 112.1066 111.5493 112.2845 106.3883 107.6839 106.4646 119.4269 125.4022 115.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 16 16 9 9 9 18 18 32 32 17 17 32 32 18 37 6 6 37 37 5 5 23 23 18 18 1 1 11 11 1 1 9 9 2 2 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 25 25 1 1 1 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 4 4 22 22 4 4 4 20 20 20 17 17 33 33 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 8 8 14 14 14 9 9 16 16 16 17 17 17 17 18 18 18 18 6 6 18 18 18 18 15 15 18 18 23 23 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 9 11 19 27 28 8 12 21 30 31 20 22 20 22 5 7 5 7 15 15 4 7 4 7 10 29 4 5 3 20 2 12 2 12 10 24 10 24 13 25 13 25 8 24 8 24 12 26 12 26 6 29 6 29 10 26 10 26 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 23 33 23 33 41 42 43 41 42 43 3 7 3 7 177.3448 -2.8501 -178.6365 -58.8878 61.61 -179.714 0.2292 179.8363 -60.434 60.1077 0.1915 179.998 179.4559 -0.7376 -173.8515 1.2406 6.8782 -178.0296 -169.7113 -25.431 -33.027 151.5849 -179.7464 4.8655 -176.1914 3.1558 -2.269 172.8124 -178.789 1.7902 0.0673 -179.8803 -179.7521 0.3002 179.8114 -0.3135 -0.3956 179.4796 -179.8233 0.1086 0.1166 -179.9515 0.0798 -179.7986 -179.0688 1.0528 0.3402 179.8643 179.5035 -0.9724 -36.4897 144.0929 144.3486 -35.0688 -0.4352 -179.9687 179.6314 0.0978 179.461 -59.5152 58.6674 62.7718 -176.2045 -58.0219 -63.9437 57.08 175.2626 179.9948 -59.1203 59.0924 63.396 -175.7191 -57.5064 -63.3892 57.4957 175.7084 -0.5113 179.5814 179.7018 -0.2054 -61.2202 179.582 60.1654 118.5748 -0.6229 -120.0395 -179.8083 -0.4272 0.1049 179.486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 258 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= 15931 NPrTT= 81546 LenC2= 12461 LenP2D= 38180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.54D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00558 0.00608 0.00738 0.00807 0.00868 0.01192 0.01228 0.01347 0.01523 0.01545 0.01556 0.01646 0.01716 0.01795 0.01808 0.01958 0.01967 0.01980 0.02002 0.02066 0.02075 0.02096 0.02111 0.02148 0.02159 0.02211 0.02871 0.04243 0.05479 0.05501 0.05654 0.05732 0.05754 0.05772 0.05780 0.05856 0.05919 0.07261 0.07386 0.10989 0.10998 0.13454 0.13495 0.14179 0.15772 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16013 0.16044 0.16060 0.16205 0.21625 0.21865 0.21958 0.22362 0.22435 0.23169 0.23524 0.23532 0.24117 0.24576 0.24818 0.24946 0.25000 0.25001 0.25006 0.25029 0.25183 0.27194 0.29802 0.30788 0.31122 0.33107 0.33313 0.33335 0.33341 0.33360 0.33422 0.33523 0.33546 0.33600 0.33703 0.33720 0.33737 0.33777 0.34145 0.34167 0.34206 0.34696 0.34983 0.35063 0.35175 0.35435 0.36042 0.36335 0.37812 0.38781 0.40693 0.40954 0.41119 0.41742 0.42478 0.43825 0.44000 0.45890 0.46206 0.47622 0.48985 0.51123 0.51978 0.52776 0.60839 0.66136 0.89197 RFO step: Lambda=-5.52668218D-08. 1 2 0.00083629 0.00000058 0.00000026 0.00000020 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 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 A73 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 2.63842 2.79079 2.63081 2.79627 2.39328 2.65047 2.62520 1.93714 2.61264 2.63486 1.94379 2.49591 2.49839 2.71005 2.72109 2.65432 2.66983 2.69730 2.67635 2.76092 2.06492 2.66676 2.06581 2.07172 2.88373 2.09757 2.09749 2.09157 2.88299 2.09645 2.09642 2.60151 2.85011 2.08871 2.08444 2.08444 2.80271 2.06419 2.08850 2.08439 2.08441 2.09163 2.07992 2.09163 2.05147 2.05552 2.08193 2.15773 2.04352 2.09262 2.16456 2.02599 2.05820 2.07065 2.01187 2.18100 2.09031 2.01947 2.18210 2.08162 2.07577 2.13152 2.07589 2.10900 2.11199 2.06220 2.10263 2.09833 2.08223 2.10704 2.09065 2.08549 1.86111 1.90871 1.90811 1.94423 1.94449 1.89661 2.13990 2.11224 2.03105 1.86003 1.90744 1.90706 1.94526 1.94533 1.89801 2.06135 2.02971 2.19213 2.01569 2.19351 2.07399 1.92199 1.93044 1.93024 1.89520 1.89515 1.88987 2.12869 2.10447 2.05002 1.92064 1.93063 1.93094 1.89528 1.89525 1.89018 1.94197 1.92465 1.94269 1.88564 1.88083 1.88595 2.11325 2.13970 2.03023 3.13916 -0.00137 -3.13413 -1.02983 1.04478 -3.13851 0.00231 3.13565 -1.04335 1.03158 -0.00118 3.13970 3.14053 -0.00177 3.14062 0.00008 -0.00109 3.14156 -3.13734 -0.00106 -0.00256 3.13805 -3.13925 0.00137 3.13986 -0.00028 0.00092 -3.13959 3.14074 -0.00077 -0.00022 -3.14108 3.14037 -0.00049 3.14048 -0.00050 0.00000 -3.14098 -3.14016 0.00117 0.00062 -3.14123 0.00037 3.14136 -3.13977 0.00122 -0.00023 -3.14130 3.13995 -0.00112 0.00180 -3.14118 -3.13833 0.00187 -0.00026 3.14081 3.14159 -0.00053 -3.14035 -1.04545 1.04814 1.06148 -3.12681 -1.03322 -1.05957 1.03533 3.12892 -3.14034 -1.04611 1.04844 1.06311 -3.12584 -1.03129 -1.06104 1.03320 3.12775 0.00128 -3.14137 -3.13953 0.00101 -1.04952 3.14155 1.04859 2.09131 -0.00081 -2.09377 3.14136 -0.00032 0.00079 -3.14089 0.00005 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00003 0.00005 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 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 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 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0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00009 0.00004 0.00007 0.00007 -0.00001 -0.00001 -0.00001 0.00003 -0.00010 0.00009 0.00001 0.00005 0.00008 -0.00007 -0.00007 0.00001 0.00003 0.00002 0.00000 -0.00009 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00006 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00010 0.00005 0.00002 0.00005 -0.00007 0.00005 -0.00006 0.00001 -0.00002 0.00001 -0.00008 0.00010 -0.00002 -0.00005 0.00007 -0.00001 -0.00005 0.00002 0.00003 0.00005 0.00003 -0.00008 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00007 -0.00005 0.00003 -0.00001 0.00009 -0.00014 0.00005 -0.00004 -0.00006 0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00008 -0.00001 0.00002 0.00001 -0.00001 0.00006 0.00000 -0.00007 0.00007 -0.00010 -0.00003 0.00004 0.00002 0.00001 0.00007 -0.00004 -0.00003 -0.00006 0.00008 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00103 0.00084 -0.00068 -0.00076 -0.00075 0.00043 0.00070 -0.00029 -0.00031 -0.00030 0.00004 0.00006 -0.00025 -0.00022 0.00022 -0.00004 0.00049 0.00022 -0.00031 -0.00063 -0.00056 -0.00032 -0.00027 -0.00002 -0.00011 0.00005 0.00011 -0.00016 -0.00009 -0.00017 -0.00001 -0.00027 0.00017 -0.00008 0.00011 0.00030 -0.00009 0.00010 -0.00014 0.00002 0.00013 0.00030 0.00022 0.00003 0.00002 -0.00017 -0.00017 -0.00016 0.00002 0.00003 0.00071 0.00056 0.00051 0.00036 -0.00001 -0.00001 -0.00017 -0.00018 -0.00009 -0.00014 -0.00005 -0.00002 -0.00007 0.00002 0.00001 -0.00004 0.00005 0.00012 0.00006 0.00015 0.00020 0.00014 0.00024 0.00017 0.00011 0.00020 -0.00011 -0.00003 -0.00013 -0.00006 0.00105 0.00100 0.00101 0.00108 0.00103 0.00103 0.00010 0.00017 0.00002 0.00010 0.00009 0.00006 0.00006 0.00009 -0.00003 0.00000 -0.00001 0.00002 -0.00010 0.00008 0.00001 0.00004 0.00006 -0.00005 -0.00007 0.00002 0.00003 0.00002 0.00000 -0.00009 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00006 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00010 0.00005 0.00002 0.00002 -0.00004 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00008 0.00011 -0.00002 -0.00006 0.00007 -0.00002 -0.00005 0.00000 0.00004 0.00005 0.00004 -0.00009 0.00004 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00006 -0.00004 0.00003 -0.00001 0.00008 -0.00013 0.00005 -0.00004 -0.00007 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00008 -0.00001 0.00002 0.00001 0.00000 0.00006 0.00000 -0.00007 0.00007 -0.00010 -0.00003 0.00004 0.00002 0.00001 0.00007 -0.00004 -0.00002 -0.00006 0.00007 0.00002 0.00004 0.00000 0.00000 0.00000 0.00107 0.00090 -0.00070 -0.00078 -0.00078 0.00045 0.00070 -0.00033 -0.00035 -0.00034 0.00004 0.00006 -0.00026 -0.00024 0.00024 -0.00004 0.00053 0.00025 -0.00023 -0.00081 -0.00067 -0.00040 -0.00013 0.00013 -0.00010 0.00002 0.00009 -0.00020 -0.00007 -0.00014 -0.00003 -0.00027 0.00014 -0.00010 0.00011 0.00028 -0.00007 0.00010 -0.00012 0.00006 0.00015 0.00032 0.00021 0.00004 0.00002 -0.00015 -0.00016 -0.00017 0.00002 0.00001 0.00068 0.00056 0.00049 0.00037 -0.00001 -0.00001 -0.00018 -0.00018 -0.00009 -0.00014 -0.00005 -0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00005 0.00013 0.00007 0.00016 0.00022 0.00016 0.00025 0.00018 0.00012 0.00021 -0.00010 -0.00004 -0.00013 -0.00006 0.00109 0.00104 0.00104 0.00112 0.00107 0.00107 0.00008 0.00015 0.00001 0.00009 2.63851 2.79085 2.63087 2.79635 2.39325 2.65047 2.62518 1.93716 2.61254 2.63494 1.94380 2.49595 2.49845 2.71000 2.72102 2.65433 2.66986 2.69733 2.67634 2.76083 2.06488 2.66673 2.06579 2.07171 2.88371 2.09757 2.09750 2.09158 2.88297 2.09644 2.09642 2.60152 2.85018 2.08871 2.08442 2.08442 2.80273 2.06417 2.08850 2.08437 2.08438 2.09161 2.07989 2.09162 2.05157 2.05557 2.08195 2.15776 2.04348 2.09267 2.16452 2.02598 2.05819 2.07067 2.01179 2.18110 2.09029 2.01941 2.18217 2.08160 2.07572 2.13152 2.07594 2.10905 2.11203 2.06211 2.10267 2.09833 2.08219 2.10704 2.09067 2.08548 1.86112 1.90866 1.90817 1.94419 1.94452 1.89661 2.13998 2.11211 2.03110 1.85999 1.90737 1.90712 1.94529 1.94534 1.89802 2.06135 2.02969 2.19215 2.01573 2.19347 2.07398 1.92191 1.93043 1.93027 1.89521 1.89515 1.88994 2.12869 2.10440 2.05009 1.92054 1.93060 1.93098 1.89530 1.89526 1.89025 1.94192 1.92463 1.94263 1.88572 1.88085 1.88599 2.11325 2.13970 2.03023 3.14023 -0.00047 -3.13483 -1.03061 1.04400 -3.13806 0.00301 3.13532 -1.04370 1.03123 -0.00115 3.13976 3.14027 -0.00201 3.14087 0.00005 -0.00056 -3.14138 -3.13757 -0.00187 -0.00323 3.13765 -3.13938 0.00149 3.13976 -0.00026 0.00101 -3.13979 3.14067 -0.00092 -0.00024 -3.14135 3.14051 -0.00059 3.14059 -0.00022 -0.00008 -3.14088 -3.14028 0.00122 0.00077 -3.14091 0.00057 3.14140 -3.13975 0.00107 -0.00040 -3.14147 3.13997 -0.00111 0.00248 -3.14062 -3.13785 0.00224 -0.00028 3.14080 3.14141 -0.00070 -3.14044 -1.04559 1.04809 1.06146 -3.12687 -1.03319 -1.05956 1.03529 3.12897 -3.14021 -1.04604 1.04860 1.06333 -3.12568 -1.03104 -1.06085 1.03332 3.12796 0.00118 -3.14141 -3.13966 0.00094 -1.04843 -3.14059 1.04963 2.09242 0.00026 -2.09270 3.14143 -0.00016 0.00080 -3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.003328 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044961e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 14 15 16 16 16 17 17 19 19 19 20 20 21 21 21 22 22 22 8 14 9 16 23 17 18 32 6 18 37 15 18 23 9 11 12 11 13 15 24 13 25 26 19 27 28 29 21 30 31 20 22 34 35 36 23 33 38 39 40 41 42 43 1.3962 1.4768 1.3922 1.4797 1.2665 1.4026 1.3892 1.0251 1.3826 1.3943 1.0286 1.3208 1.3221 1.4341 1.4399 1.4046 1.4128 1.4274 1.4163 1.461 1.0927 1.4112 1.0932 1.0963 1.526 1.11 1.1099 1.1068 1.5256 1.1094 1.1094 1.3767 1.5082 1.1053 1.103 1.103 1.4831 1.0923 1.1052 1.103 1.103 1.1068 1.1006 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A73 8 9 17 17 18 6 6 18 5 18 1 1 9 2 2 8 11 11 13 8 8 10 9 9 13 10 10 12 1 1 1 19 19 27 6 6 10 2 2 2 21 21 30 4 4 20 4 4 5 14 14 14 34 34 35 17 17 23 16 16 16 38 38 39 17 17 17 41 41 42 3 3 7 1 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 14 16 18 32 32 18 37 37 15 23 9 11 11 8 12 12 13 15 15 10 24 24 13 25 25 12 26 26 19 27 28 27 28 28 10 29 29 21 30 31 30 31 31 20 22 22 5 7 7 34 35 36 35 36 36 23 33 33 38 39 40 39 40 40 41 42 43 42 43 43 7 20 20 117.5404 117.7726 119.2859 123.629 117.0851 119.8983 124.0204 116.0807 117.926 118.6395 115.2719 124.9619 119.7662 115.707 125.0251 119.2679 118.9329 122.1271 118.9399 120.8366 121.0081 118.1552 120.4716 120.2253 119.3031 120.7247 119.7855 119.4898 106.634 109.3609 109.3266 111.3962 111.4112 108.668 122.6072 121.0222 116.3706 106.5717 109.2881 109.2665 111.4553 111.4593 108.7477 118.1068 116.2936 125.5996 115.4904 125.6788 118.8308 110.1221 110.6063 110.5948 108.5872 108.5841 108.2818 121.9652 120.5771 117.4577 110.0448 110.6168 110.6348 108.5915 108.5899 108.2995 111.2664 110.2744 111.308 108.0394 107.7635 108.0567 121.0806 122.5956 116.3239 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 16 16 9 9 9 18 18 32 32 17 17 32 32 18 37 6 6 37 37 5 5 23 23 18 18 1 1 11 11 1 1 9 9 2 2 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 25 25 1 1 1 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 4 4 22 22 4 4 4 20 20 20 17 17 33 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 8 8 14 14 14 9 9 16 16 16 17 17 17 17 18 18 18 18 6 6 18 18 18 18 15 15 18 18 23 23 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 9 11 19 27 28 8 12 21 30 31 20 22 20 22 5 7 5 7 15 15 4 7 4 7 10 29 4 5 3 20 2 12 2 12 10 24 10 24 13 25 13 25 8 24 8 24 12 26 12 26 6 29 6 29 10 26 10 26 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 23 33 23 33 41 42 43 41 42 43 3 7 3 179.8605 -0.0785 -179.5724 -59.005 59.8613 -179.8233 0.1321 179.6593 -59.7793 59.1051 -0.0678 179.8916 179.9392 -0.1013 179.9444 0.0048 -0.0622 -180.0018 -179.7563 -0.0609 -0.1467 179.7973 -179.8657 0.0783 179.9009 -0.0161 0.0524 -179.8853 179.9511 -0.0442 -0.0123 -179.9704 179.93 -0.0281 179.9361 -0.0285 -0.0002 -179.9649 -179.9182 0.0669 0.0357 -179.9793 0.021 179.9866 -179.8955 0.0702 -0.0135 -179.9834 179.9057 -0.0643 0.1031 -179.9763 -179.8133 0.1073 -0.015 179.955 179.9998 -0.0302 -179.9286 -59.8999 60.0539 60.8184 -179.153 -59.1991 -60.7088 59.3199 179.2738 -179.9285 -59.9377 60.0712 60.9119 -179.0973 -59.0884 -60.7929 59.1979 179.2067 0.0733 -179.9872 -179.882 0.0576 -60.1329 -180.0022 60.0798 119.823 -0.0462 -119.9642 179.9866 -0.0181 0.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.970953 8.339184 6.619208 6.002979 8.782413 8.024082 5.772717 6.120845 10.708758 2.170431 4.100632 6.536133 3.288634 11.623918 1.106841 4.552878 4.938404 9.862776 8.651665 5.380695 5.086528 6.995640 10.887086 11.022946 2.744390 3.588862 6.002578 7.127213 7.336770 5.959518 12.665706 11.594264 11.467812 0.000000 8.434454 10.797056 5.023160 3.398282 5.741716 5.949669 4.908010 8.433155 9.794295 7.914305 7.406234 10.174185 9.328719 7.230023 7.244285 12.190564 2.153270 4.558186 7.928453 2.692387 13.125567 1.100645 4.171134 6.343295 11.250001 9.876463 6.666377 6.682067 8.018790 12.424522 12.411292 3.752571 2.498249 7.306476 8.625906 8.612291 6.602565 14.166432 13.024252 13.038265 1.786344 0.000000 6.940727 9.298925 5.636943 2.785784 5.005165 4.903843 4.834241 6.961776 8.329181 6.613230 5.995908 8.773370 8.016853 5.762809 6.117339 10.696188 2.170953 4.102053 6.522715 3.289861 11.609157 1.106842 4.554983 4.932636 9.853309 8.645128 5.064083 5.386596 6.992782 11.022301 10.863631 2.743314 3.589997 5.989774 7.333802 7.100844 5.959972 12.650234 11.440406 11.591413 1.788218 1.786541 0.000000 0.5297496 0.0880581 0.0756910 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= 252 252 252 252 252 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 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= 15931 NPrTT= 81546 LenC2= 12391 LenP2D= 37906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.34D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 251 251 251 251 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1064.48268259504 -1063.66936430080 0.813318294242 -1064.54745296324 -0.878088662446 -1064.93006025545 -0.382607292204 -1064.92411647869 0.005943776756 -1064.95756597387 -0.033449495181 -1064.96296875152 -0.005402777646 -1064.96314988838 -0.000181136862 -1064.96318726620 -0.000037377824 -1064.96319282257 -0.000005556371 -1064.96311194959 0.000080872985 -1064.96309727741 0.000014672176 -1064.96311309043 -0.000015813021 -1064.96311376337 -0.000000672938 -1064.96311384294 -0.000000079570 -1064.96311386266 -0.000000019721 -1064.96311386314 -0.000000000475 -1064.96311386326 -0.000000000124 -1064.96311386328 -0.000000000015 -1064.96311386 19 1.060720250919e+03 -6.045387712557e+03 2.139101719703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04488169e+00 -1.15227456e-01 -1.88499415e+00 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001961633 -0.007266381 -0.002166209 0.007161211 -0.002253834 -0.002826166 -0.068265391 -0.004263231 0.045050432 -0.006560855 0.004954257 0.018285638 -0.019159837 -0.021240986 0.001524827 -0.001791552 0.002560477 -0.008397565 0.007938697 0.004852454 -0.000347168 0.011156271 0.011983808 -0.001812631 -0.012290446 -0.012116861 -0.000018560 -0.016523679 -0.000192473 0.009762389 -0.006763823 -0.000846213 -0.000569543 0.000549080 0.010467742 0.002363765 0.008628827 0.006756581 0.003287866 0.009775916 0.000750098 -0.003240729 0.018377106 -0.002183051 -0.006049704 -0.001395142 -0.009727517 -0.002312080 0.020374612 0.004790327 -0.003274247 0.001804245 0.006273061 -0.007443237 0.000378952 -0.008262050 -0.002077376 -0.014943231 -0.000134279 0.010706538 0.008090932 -0.001050145 -0.002958625 -0.004348071 -0.006332413 -0.012329881 0.065273169 0.005791022 -0.037057298 -0.003213110 -0.002048703 0.000994745 0.004308008 0.002990750 -0.000714553 -0.002122353 0.003975404 0.002182694 -0.003877965 -0.002548965 0.001910690 -0.005104579 -0.002295186 -0.000376782 -0.006660023 0.004587521 0.000499196 0.002341000 0.004616222 -0.000789937 0.003156601 0.003896754 0.001470806 0.002566022 0.001293262 0.003023722 -0.001137204 -0.002468194 -0.004620152 -0.004104878 -0.005419749 0.000023726 -0.001612894 0.002189494 -0.002892088 0.000561263 0.000576511 0.003676872 -0.003459974 -0.000224441 -0.005125838 0.005532960 0.003756850 -0.000723397 -0.000220481 -0.000311043 0.003807368 -0.002358664 0.001571387 -0.002614817 0.002253009 0.003225915 -0.001327638 -0.000430146 0.000999581 0.002747900 0.004154786 -0.001673766 0.000747045 0.068265391 0.011640702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.98749514347 -1064.98753875999 -0.000043616517 -1064.98754354342 -0.000004783428 -1064.98754257312 0.000000970296 -1064.98754416458 -0.000001591464 -1064.98754417420 -0.000000009621 -1064.98754427720 -0.000000102998 -1064.98754428087 -0.000000003669 -1064.98754428174 -0.000000000873 -1064.98754428181 -0.000000000066 -1064.98754428183 -0.000000000016 -1064.98754428 11 1.059999020229e+03 -6.017827149736e+03 2.125494540818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803022 -18.799027 -18.706972 -14.075325 -14.059718 -14.059277 -13.983853 -10.023751 -9.979386 -9.978897 -9.977551 -9.975142 -9.967388 -9.966133 -9.956792 -9.931073 -9.920801 -9.920777 -9.920490 -9.917279 -9.903200 -9.901140 -9.900767 -0.988135 -0.973578 -0.970121 -0.923454 -0.902634 -0.831398 -0.800147 -0.778637 -0.732482 -0.722940 -0.710150 -0.688299 -0.675169 -0.660168 -0.618785 -0.601452 -0.596472 -0.579732 -0.561498 -0.545098 -0.539334 -0.523055 -0.506851 -0.493106 -0.483430 -0.469832 -0.467364 -0.442576 -0.437228 -0.434758 -0.427893 -0.419588 -0.409031 -0.398443 -0.392651 -0.379380 -0.375973 -0.371794 -0.370474 -0.361838 -0.360353 -0.358138 -0.357201 -0.348137 -0.341099 -0.333470 -0.328902 -0.322406 -0.317447 -0.302110 -0.296207 -0.285316 -0.284041 -0.273725 -0.265053 -0.233449 -0.219452 -0.210647 -0.197832 -0.183456 -0.174464 -0.090208 -0.051048 -0.041618 -0.026089 0.000019 0.024409 0.044915 0.053625 0.063877 0.070616 0.077612 0.079734 0.083540 0.084508 0.085948 0.091503 0.100564 0.107726 0.118090 0.129620 0.134409 0.136567 0.146641 0.151791 0.153433 0.154006 0.157117 0.157592 0.162018 0.166889 0.168049 0.173320 0.175151 0.175373 0.180600 0.189438 0.194264 0.203892 0.218713 0.227566 0.231120 0.232006 0.240764 0.243157 0.249272 0.251894 0.255190 0.260831 0.261759 0.263144 0.268725 0.270545 0.271671 0.276071 0.288576 0.292685 0.296898 0.308551 0.316147 0.317100 0.321275 0.332100 0.334696 0.344518 0.345667 0.351100 0.352704 0.359324 0.365172 0.371241 0.386422 0.390889 0.396007 0.401914 0.404590 0.410278 0.410426 0.415392 0.418840 0.425136 0.429659 0.436088 0.441754 0.456539 0.463392 0.467023 0.480046 0.493950 0.501562 0.518360 0.523166 0.551283 0.559230 0.576355 0.577999 0.586199 0.597655 0.609132 0.623365 0.629009 0.638439 0.654043 0.676146 0.677260 0.688378 0.696383 0.727740 0.750073 0.756751 0.764316 0.784730 0.798206 0.799116 0.808060 0.819349 0.835306 0.846021 0.861729 0.867994 0.876100 0.881483 0.903623 0.918721 0.928182 0.939777 0.944058 0.957260 0.983736 0.993927 1.014128 1.026826 1.030504 1.042016 1.049466 1.060261 1.063885 1.064201 1.068715 1.070868 1.073814 1.075329 1.094145 1.102638 1.110817 1.131326 1.161698 1.185020 1.202542 1.243360 1.252448 1.267573 1.285053 1.295444 1.309089 1.351737 1.374898 1.411722 1.435654 1.473279 1.531718 1.728754 1.775507 1.802134 22.266696 22.345263 22.420116 22.487737 22.493807 22.504160 22.519804 22.558284 22.604977 22.617049 22.618341 22.625926 22.667678 22.694358 22.715979 22.778035 31.416065 31.473340 31.518348 31.545443 41.549257 41.562151 41.594687 29.115795 29.115854 29.117521 22.044881 22.046805 22.044044 22.045269 15.957425 15.955799 15.958000 15.955182 15.957412 15.959465 15.959518 15.953716 15.954379 15.954500 15.955679 15.954305 15.953240 15.953852 15.956294 15.956304 2.471626 1.951018 2.591769 2.140787 2.376464 2.039982 1.742475 1.844443 1.660528 1.632743 1.569302 1.677224 1.665438 1.570155 1.690238 1.644328 1.564639 1.603380 1.784193 1.488645 1.649841 1.546074 1.412804 1.504302 1.644052 1.695734 1.542821 1.059192 1.030564 1.527955 1.169131 1.391498 1.272480 1.092284 1.427571 1.547201 1.108544 1.459290 1.187429 1.407675 1.309182 1.391316 1.165469 1.269807 1.223827 1.560787 1.131440 2.354513 1.463915 1.376227 2.029965 1.613769 2.269138 1.454125 1.835478 1.552930 1.958101 1.706988 1.862005 1.879182 2.380287 1.770364 1.801324 1.575026 2.009350 1.785308 1.950947 1.465879 1.441267 2.158543 1.723850 1.246204 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22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13235 0.85931 0.94745 0.90934 1.14674 1.04594 1.23279 0.32282 0.23832 0.40472 1.13235 0.85931 0.94852 0.90630 0.95991 1.19809 1.26615 0.14719 0.37444 0.43691 1.13253 0.85917 0.97540 0.85638 1.09376 1.21932 1.05637 0.26806 0.40579 0.37506 1.15908 0.83120 0.82585 0.72666 1.00986 1.01526 1.11809 0.18738 0.17375 0.37658 1.15913 0.83114 0.82763 0.73383 0.91559 1.03463 1.15485 0.07582 0.25453 0.38928 1.15979 0.83026 0.88806 0.76378 0.86045 1.08537 0.94860 -0.05602 0.27070 0.28727 1.15970 0.83038 0.88114 0.72732 0.90232 1.08146 0.96219 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0.81413 0.74882 0.54670 0.92600 0.88218 0.82654 0.14027 0.16090 0.21920 1.17421 0.81433 0.72532 0.69168 0.87989 0.91212 0.92850 0.14653 0.18874 0.21982 1.17417 0.81433 0.72314 0.72507 0.94504 0.88152 0.91449 0.26266 0.15538 0.19095 1.17454 0.81413 0.79026 0.28918 0.85030 0.85777 0.78215 0.04704 0.19885 0.18868 0.51424 0.21887 0.51612 0.23235 0.51502 0.25960 0.51456 0.27806 0.51454 0.27762 0.51408 0.26565 0.51434 0.27438 0.51437 0.27456 0.47889 0.17743 0.50946 0.24073 0.50764 0.28758 0.50812 0.25661 0.50813 0.25673 0.48352 0.19328 0.50739 0.28516 0.50810 0.25685 0.50811 0.25681 0.50575 0.25602 0.50790 0.23660 0.50577 0.25613 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.239764 -0.229172 -0.241830 -0.423706 -0.376407 -0.038261 -0.043349 0.223407 0.204645 0.515584 -0.511684 -0.339313 -0.428482 -0.243551 -0.409045 -0.247109 0.440130 0.167026 -0.682173 -0.439081 -0.681152 -0.786749 0.007099 0.266883 0.251527 0.225387 0.207382 0.207838 0.220270 0.211278 0.211074 0.343684 0.249814 0.204785 0.235269 0.235139 0.323193 0.207451 0.235056 0.235075 0.238227 0.255500 0.238107 0.00000 3.90334543e+00 -1.19648157e+00 -1.01330259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9213 -3.0412 -2.5756 10.6918 -186.0270 -124.2327 -140.6744 39.8966 28.7619 3.8040 -35.7156 26.0787 9.6370 39.8966 28.7619 3.8040 781.1596 -128.7615 -194.7763 63.9873 -195.3545 -221.6643 66.4341 -47.7716 -52.3945 48.9382 -17443.3719 -2116.6064 -1089.1406 1986.2753 2201.9783 259.8177 -529.0108 836.6324 -611.9134 -2973.6621 -2975.0488 -520.5597 -486.1737 354.1411 131.6867 0 -1064.9875443 6.839E-9 1.64E-5 -26.553704,19.388864,7.16484,29.6621121,21.383741,2.8281533 C01 [X(C16H20N4O3)] 3.9033454 -1.1964816 -1.0133026 @ 0.000023765 -0.000035696 0.000010527 0.000008286 -0.000013003 -0.000038991 0.000007628 -0.000000215 -0.000004174 -0.000022266 0.000000535 -0.000032348 0.000036543 -0.000003977 -0.000017838 -0.000039170 0.000004846 0.000012595 -0.000066134 0.000008490 0.000009369 0.000014982 0.000042447 0.000025259 -0.000042950 -0.000016540 0.000008574 -0.000029223 0.000011977 0.000022700 0.000000059 0.000010102 -0.000007974 -0.000021926 0.000018527 0.000007904 0.000015040 -0.000001710 -0.000005615 -0.000004605 -0.000005319 -0.000039378 0.000059114 -0.000009291 -0.000007126 0.000032735 0.000003007 0.000022435 -0.000004627 0.000011418 0.000011362 0.000016209 -0.000034676 -0.000004065 0.000016801 0.000005948 0.000000574 -0.000008972 0.000004557 0.000008218 -0.000011111 -0.000015900 -0.000011684 0.000000478 -0.000028709 -0.000019797 0.000018429 -0.000005431 0.000017274 0.000007034 0.000012517 0.000012225 -0.000013990 -0.000000687 -0.000007696 -0.000001044 -0.000002571 -0.000001622 0.000006266 -0.000002441 0.000001193 -0.000003273 -0.000004575 0.000001623 -0.000012250 0.000008450 -0.000004367 -0.000007106 -0.000002337 -0.000004319 0.000005370 0.000003254 -0.000002666 0.000014492 -0.000002345 0.000007304 0.000010067 -0.000002602 -0.000004233 -0.000000424 0.000000991 0.000002367 -0.000006844 -0.000000983 0.000005270 -0.000005035 0.000000962 -0.000002684 0.000002251 0.000009131 0.000005803 -0.000002380 0.000005847 0.000002153 -0.000001127 0.000010600 -0.000000757 0.000003630 0.000006498 0.000008086 0.000007698 0.000000016 0.000011759 0.000004221 0.000008001 -0.000001353 -0.000006639 0.000000889 0.000004116 296.1961999999998 AuxInfo=1/0/N:21,19,22,16,14,13,12,20,11,15,17,10,9,8,23,18,6,4,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:43OOO1NNN2N2C3C3C3C3C3C3CC3CC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;;s8s10;s9;s10s12;s1;s6s10;s2;s4;s4s5s7;s14;s17;s16;s17;s3s7s20;s11;s12;s13;s14;s14;s15;s16;s16;s4;s20;s19;s19;s19;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000263508 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:21,19,22,16,14,13,12,20,11,15,17,10,9,8,23,18,6,4,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:43OOO1NNN2N2C3C3C3C3C3C3CC3CC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;;s8s10;s9;s10s12;s1;s6s10;s2;s4;s4s5s7;s14;s17;s16;s17;s3s7s20;s11;s12;s13;s14;s14;s15;s16;s16;s4;s20;s19;s19;s19;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5373.inp" -scrdir="/scratch/" chk=000263508-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263508 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000128 0.000039 0.035711 0.013267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.807365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.3460099586 270 632 270 84 84 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 0 296.1961999999998 AuxInfo=1/0/N:21,19,22,16,14,13,12,20,11,15,17,10,9,8,23,18,6,4,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:43OOO1NNN2N2C3C3C3C3C3C3CC3CC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;;s8s10;s9;s10s12;s1;s6s10;s2;s4;s4s5s7;s14;s17;s16;s17;s3s7s20;s11;s12;s13;s14;s14;s15;s16;s16;s4;s20;s19;s19;s19;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639884 0.000000 10.752222 12.378844 0.000000 6.720145 8.580082 4.089152 0.000000 6.668229 7.857707 4.690557 2.353962 0.000000 5.297189 6.512619 5.912325 2.681882 1.382552 0.000000 8.651177 10.105197 2.352831 2.412509 2.338777 3.599744 0.000000 1.396191 2.398050 10.085113 6.205666 5.716753 4.336543 7.865553 0.000000 2.395691 1.392165 11.059025 7.353163 6.492415 5.164243 8.763593 1.439938 0.000000 3.773310 4.240449 8.339691 4.954615 3.688760 2.441053 6.005696 2.462844 2.851232 0.000000 2.483908 3.692271 8.704546 4.901241 4.314821 2.933393 6.467019 1.404605 2.460604 1.427351 0.000000 3.695956 2.488350 10.771304 7.381411 6.090630 4.895035 8.425820 2.461433 1.412816 2.457538 2.828020 0.000000 4.225610 3.757961 9.481634 6.313749 4.791418 3.701422 7.129092 2.832704 2.451452 1.416261 2.449301 1.411191 0.000000 1.476824 4.116074 10.081043 5.992010 6.447464 5.163632 8.155253 2.457055 3.751911 4.315472 2.888262 4.917338 5.139999 0.000000 5.010607 5.701448 7.006615 4.002576 2.316527 1.320780 4.655290 3.810698 4.311779 1.461014 2.527825 3.781285 2.478483 5.252225 0.000000 4.118875 1.479721 13.470351 9.811667 8.846039 7.558999 11.152593 3.757477 2.459164 5.157747 4.918667 2.896535 4.307381 5.594304 6.582143 0.000000 7.693133 9.748837 3.656661 1.402571 3.649276 4.083495 2.850300 7.352704 8.582355 6.311198 6.122248 8.710325 7.688763 6.767474 5.404268 11.038179 0.000000 7.332601 8.852262 3.528027 1.389196 1.394305 2.403602 1.322091 6.577341 7.531545 4.844174 5.186790 7.295085 6.061926 6.840847 3.593478 9.949237 2.409004 0.000000 2.408307 4.752270 11.292875 7.225009 7.907436 6.656067 9.490657 3.720239 4.792722 5.806053 4.384280 6.102487 6.522649 1.526007 6.778070 6.156309 7.823101 8.194100 0.000000 9.001102 10.955276 2.413991 2.383636 4.123027 4.915416 2.478439 8.572181 9.736639 7.290415 7.283131 9.735892 8.611697 8.124715 6.205389 12.195228 1.376660 2.730688 9.199116 0.000000 4.751174 2.409317 14.771423 10.989018 10.207058 8.882967 12.482045 4.795952 3.718811 6.538911 6.100030 4.391435 5.795889 6.153030 7.987835 1.525614 12.147787 11.243495 6.355011 13.362999 0.000000 7.423348 9.736296 4.978532 2.473057 4.822872 4.906435 4.353113 7.361281 8.709901 6.817957 6.311113 9.073957 8.233171 6.279711 6.185031 11.117158 1.508214 3.759894 7.097564 2.566555 12.081347 0.000000 9.498679 11.181490 1.266470 2.822687 3.652822 4.774566 1.434095 8.864336 9.880182 7.215245 7.495485 9.665314 8.417776 8.814623 5.941078 12.309563 2.501339 2.371087 10.030870 1.483128 13.582071 3.925997 0.000000 2.775364 4.575278 8.007897 4.046432 3.941999 2.608663 5.876581 2.179054 3.460644 2.168696 1.092706 3.920453 3.429259 2.579436 2.733678 5.892965 5.173857 4.559426 4.095872 6.400250 6.974880 5.253777 6.765397 0.000000 4.572419 2.769045 11.648711 8.394682 6.958572 5.840733 9.296109 3.457810 2.178545 3.440946 3.921143 1.093180 2.167158 5.886863 4.644847 2.575841 9.742519 8.220066 6.971149 10.728414 4.092478 10.149403 10.580847 5.013472 0.000000 5.321504 4.653328 9.471138 6.688458 4.851192 4.007096 7.134800 3.929005 3.439763 2.179507 3.445694 2.171754 1.096305 6.214732 2.687807 4.955032 8.088886 6.210787 7.613562 8.876288 6.478156 8.797935 8.499186 4.335364 2.485902 0.000000 2.121311 4.614708 9.480235 5.424868 5.972155 4.746073 7.594159 2.737873 4.080483 4.183579 2.825355 5.098750 5.138850 1.109986 4.957321 6.069841 6.177417 6.296673 2.190125 7.522757 6.725601 5.712116 8.220662 2.328630 6.107356 6.168075 0.000000 2.120845 4.616224 9.500076 5.442429 5.987964 4.761262 7.612392 2.743408 4.085188 4.195016 2.835748 5.105890 5.148750 1.109947 4.970838 6.072779 6.195437 6.314115 2.190283 7.541861 6.728063 5.727777 8.239977 2.340497 6.113756 6.178693 1.803539 0.000000 5.939205 6.268576 7.095851 4.662801 2.553331 2.115722 4.771537 4.652376 4.886653 2.190001 3.492151 4.058953 2.649561 6.304001 1.106809 6.951614 6.050714 3.945246 7.826544 6.665750 8.425671 6.998317 6.159785 3.824621 4.724979 2.384048 6.022886 6.036123 0.000000 4.619026 2.122457 13.459332 9.917918 8.810530 7.574385 11.128833 4.089925 2.745859 5.165154 5.107879 2.842440 4.188408 6.072621 6.528867 1.109392 11.179698 9.964965 6.731554 12.291334 2.190068 11.342542 12.327721 6.119480 2.336134 4.705423 6.618844 6.371895 6.797177 0.000000 4.616142 2.122171 13.442763 9.905134 8.798450 7.563390 11.114315 4.084725 2.740749 5.156038 5.100526 2.834562 4.179088 6.068341 6.518434 1.109378 11.165952 9.951686 6.726576 12.276094 2.190109 11.330098 12.312092 6.112235 2.329092 4.695503 6.364058 6.618041 6.786393 1.803494 0.000000 5.701982 7.627002 5.109729 1.025089 2.480226 2.234465 3.293611 5.238184 6.439159 4.217389 3.978568 6.580380 5.618918 4.972596 3.500054 8.896793 2.147211 2.068200 6.232006 3.336814 10.032389 2.685081 3.843723 3.063682 7.625879 6.124895 4.426582 4.443038 4.344795 9.040089 9.028736 0.000000 9.832173 11.891817 2.670832 3.386157 5.215173 5.983692 3.458638 9.497470 10.707778 8.332395 8.247648 10.766679 9.670841 8.857814 7.282535 13.166232 2.149015 3.822316 9.824369 1.092320 14.293225 2.824784 2.210616 7.318493 11.773225 9.959031 8.251551 8.270646 7.757792 13.284176 13.268409 4.270611 0.000000 3.382417 5.833774 11.060732 7.073637 8.077293 6.925654 9.429651 4.590418 5.776591 6.441691 5.018993 7.030764 7.310432 2.170459 7.244310 7.251868 7.481090 8.175696 1.105296 8.851366 7.455771 6.577198 9.816287 4.510767 7.949611 8.383824 2.537885 2.537382 8.330359 7.808513 7.803286 6.136064 9.373754 0.000000 2.657876 4.661160 11.950747 7.890122 8.480102 7.206755 10.120154 3.988971 4.886676 6.188465 4.806555 6.233066 6.780570 2.174904 7.239357 5.983448 8.512466 8.821315 1.103040 9.881952 6.040397 7.801504 10.690545 4.643735 7.024490 7.868949 3.105867 2.534699 8.254120 6.466718 6.706507 6.895919 10.513543 1.793209 0.000000 2.658981 4.661002 11.933823 7.876937 8.468232 7.196142 10.105462 3.985650 4.883620 6.180722 4.800400 6.227932 6.773402 2.174757 7.229797 5.981934 8.498102 8.807900 1.103036 9.866115 6.039425 7.788618 10.674523 4.637345 7.019806 7.860935 2.533556 3.105868 8.244235 6.709420 6.459574 6.884298 10.497176 1.793173 1.787936 0.000000 7.379191 8.296007 4.759966 3.273828 1.028610 2.135601 2.495095 6.310077 6.907198 4.055998 4.939104 6.304840 4.926454 7.299026 2.595723 9.154508 4.464450 2.064745 8.787612 4.702334 10.577780 5.742025 3.924868 4.740495 7.060271 4.753134 6.847085 6.862992 2.370040 9.047672 9.035050 3.502730 5.774509 9.018611 9.330370 9.318052 0.000000 5.832812 3.383312 15.633464 11.930422 11.014997 9.724003 13.319643 5.779897 4.589957 7.326770 7.029273 5.026547 6.434156 7.248575 8.748495 2.169047 13.124032 12.109661 7.455580 14.311658 1.105186 13.112455 14.465601 7.953474 4.508775 6.982801 7.801963 7.805395 9.083702 2.537477 2.536764 10.993919 15.263162 8.554752 7.120210 7.118225 11.314409 0.000000 4.656889 2.658460 14.883763 11.038905 10.394924 9.053799 12.628150 4.885020 3.982479 6.788724 6.223096 4.807293 6.169289 5.975879 8.237159 2.174671 12.147757 11.370702 6.035740 13.390507 1.103013 12.002067 13.678802 7.021524 4.634598 6.915893 6.456508 6.703261 8.744193 3.105626 2.534146 10.065585 14.290714 7.115222 5.825855 5.544562 10.820080 1.793146 0.000000 4.661378 2.659844 14.899694 11.051537 10.406025 9.063928 12.641854 4.890647 3.986947 6.796469 6.230265 4.812416 6.176118 5.981911 8.246191 2.174907 12.161629 11.383315 6.043102 13.405641 1.103023 12.015200 13.693885 7.029106 4.638229 6.922914 6.707302 6.464161 8.753142 2.533681 3.105830 10.076984 14.306561 7.122757 5.552479 5.833142 10.831351 1.793138 1.788103 0.000000 6.950902 9.310391 5.634681 2.785518 5.004595 4.905921 4.831955 6.970953 8.339184 6.619208 6.002979 8.782413 8.024082 5.772717 6.120844 10.708757 2.170432 4.100632 6.536133 3.288634 11.623918 1.106841 4.552878 4.938404 9.862776 8.651664 5.380694 5.086527 6.995640 10.887085 11.022945 2.744390 3.588863 6.002578 7.127212 7.336770 5.959518 12.665706 11.594264 11.467812 0.000000 8.434453 10.797056 5.023159 3.398281 5.741716 5.949669 4.908009 8.433155 9.794295 7.914304 7.406233 10.174185 9.328718 7.230023 7.244284 12.190564 2.153269 4.558186 7.928453 2.692387 13.125567 1.100645 4.171134 6.343294 11.250001 9.876463 6.666377 6.682066 8.018789 12.424521 12.411292 3.752570 2.498249 7.306476 8.625906 8.612292 6.602564 14.166432 13.024252 13.038265 1.786344 0.000000 6.940727 9.298925 5.636943 2.785784 5.005165 4.903843 4.834241 6.961777 8.329182 6.613230 5.995908 8.773370 8.016853 5.762809 6.117339 10.696188 2.170953 4.102053 6.522715 3.289862 11.609158 1.106843 4.554984 4.932636 9.853310 8.645128 5.064083 5.386595 6.992782 11.022301 10.863631 2.743314 3.589997 5.989774 7.333802 7.100844 5.959972 12.650234 11.440406 11.591413 1.788218 1.786541 0.000000 C16H20N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:21,19,22,16,14,13,12,20,11,15,17,10,9,8,23,18,6,4,7,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,21.1/rA:43OOO1NNN2N2C3C3C3C3C3C3CC3CC3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s2s8;;s8s10;s9;s10s12;s1;s6s10;s2;s4;s4s5s7;s14;s17;s16;s17;s3s7s20;s11;s12;s13;s14;s14;s15;s16;s16;s4;s20;s19;s19;s19;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5297496 0.0880581 0.0756910 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= 15931 NPrTT= 81546 LenC2= 12391 LenP2D= 37906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.34D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1064.51269687475 -1063.66040170337 0.852295171382 -1064.53426341543 -0.873861712062 -1064.92617373316 -0.391910317733 -1064.94072234862 -0.014548615459 -1064.98523823337 -0.044515884755 -1064.98710438611 -0.001866152732 -1064.98739108856 -0.000286702455 -1064.98748511390 -0.000094025340 -1064.98751055707 -0.000025443168 -1064.98752195978 -0.000011402714 -1064.98753125771 -0.000009297925 -1064.98755041899 -0.000019161283 -1064.98754856343 0.000001855565 -1064.98755085207 -0.000002288648 -1064.98755082386 0.000000028212 -1064.98755088016 -0.000000056302 -1064.98755088637 -0.000000006202 -1064.98755088671 -0.000000000341 -1064.98755088674 -0.000000000032 -1064.98755088673 0.000000000011 -1064.98755089 21 1.059998997699e+03 -6.017827198603e+03 2.125494640059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213335. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.66D+03 3.49D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 5.57D+02 3.74D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.25D+00 1.31D-01. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.16D-03 3.50D-03. 89 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.55D-07 2.92D-05. 19 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.49D-11 4.69D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.03D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 626 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.249 -0.422 235.788 0.157 -0.046 107.674 898.970 -41.751 430.392 0.651 -0.314 169.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3742.600S 2018-02-26T11:43:07.000+01:00 -18.80302 -18.79903 -18.70697 -14.07533 -14.05972 -14.05927 -13.98385 -10.02374 -9.97939 -9.97889 -9.97755 -9.97513 -9.96739 -9.96614 -9.95679 -9.93108 -9.92081 -9.92078 -9.92050 -9.91728 -9.90319 -9.90114 -9.90077 -0.98814 -0.97358 -0.97012 -0.92345 -0.90263 -0.83139 -0.80015 -0.77864 -0.73248 -0.72294 -0.71015 -0.68830 -0.67517 -0.66017 -0.61878 -0.60145 -0.59647 -0.57973 -0.56149 -0.54510 -0.53933 -0.52305 -0.50686 -0.49310 -0.48343 -0.46983 -0.46736 -0.44258 -0.43723 -0.43476 -0.42789 -0.41959 -0.40903 -0.39845 -0.39265 -0.37938 -0.37598 -0.37179 -0.37048 -0.36184 -0.36035 -0.35814 -0.35720 -0.34814 -0.34110 -0.33347 -0.32891 -0.32240 -0.31744 -0.30211 -0.29621 -0.28532 -0.28404 -0.27372 -0.26505 -0.23345 -0.21944 -0.21065 -0.19783 -0.18345 -0.17446 -0.09021 -0.05104 -0.04162 -0.02608 0.00001 0.02441 0.04492 0.05362 0.06388 0.07062 0.07761 0.07974 0.08355 0.08451 0.08596 0.09150 0.10056 0.10773 0.11809 0.12963 0.13440 0.13657 0.14664 0.15179 0.15343 0.15400 0.15715 0.15758 0.16201 0.16689 0.16805 0.17332 0.17515 0.17537 0.18060 0.18945 0.19426 0.20389 0.21872 0.22758 0.23118 0.23201 0.24076 0.24317 0.24927 0.25198 0.25520 0.26084 0.26176 0.26317 0.26871 0.27055 0.27170 0.27606 0.28860 0.29273 0.29689 0.30856 0.31613 0.31705 0.32127 0.33214 0.33469 0.34450 0.34567 0.35110 0.35270 0.35936 0.36515 0.37124 0.38643 0.39089 0.39602 0.40187 0.40455 0.41029 0.41043 0.41540 0.41885 0.42518 0.42965 0.43609 0.44176 0.45658 0.46339 0.46703 0.48005 0.49395 0.50155 0.51849 0.52319 0.55129 0.55924 0.57638 0.57806 0.58622 0.59766 0.60912 0.62337 0.62904 0.63849 0.65407 0.67615 0.67725 0.68840 0.69640 0.72773 0.75009 0.75674 0.76432 0.78475 0.79821 0.79912 0.80806 0.81935 0.83530 0.84602 0.86173 0.86800 0.87607 0.88150 0.90361 0.91871 0.92817 0.93979 0.94404 0.95725 0.98373 0.99392 1.01417 1.02685 1.03051 1.04202 1.04947 1.06026 1.06389 1.06420 1.06871 1.07087 1.07384 1.07532 1.09419 1.10266 1.11082 1.13133 1.16162 1.18502 1.20247 1.24336 1.25245 1.26759 1.28505 1.29547 1.30905 1.35177 1.37488 1.41171 1.43569 1.47324 1.53175 1.72879 1.77554 1.80216 22.26669 22.34527 22.42013 22.48774 22.49381 22.50417 22.51980 22.55828 22.60497 22.61705 22.61834 22.62592 22.66767 22.69437 22.71598 22.77803 31.41606 31.47335 31.51835 31.54544 41.54926 41.56215 41.59469 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.239801 -0.229174 -0.241854 -0.423857 -0.376378 -0.038257 -0.043485 0.223574 0.204707 0.515561 -0.511908 -0.339438 -0.428375 -0.243532 -0.409012 -0.247100 0.440135 0.167294 -0.682191 -0.439190 -0.681188 -0.786680 0.007172 0.266902 0.251548 0.225414 0.207368 0.207826 0.220295 0.211266 0.211064 0.343678 0.249816 0.204789 0.235275 0.235143 0.323201 0.207462 0.235065 0.235080 0.238215 0.255476 0.238094 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 O O O N N N N C C C C C C C C C C C C C C C C -0.239801 -0.229174 -0.241854 -0.080178 -0.053177 -0.038257 -0.043485 0.223574 0.204707 0.515561 -0.245006 -0.087890 -0.202961 0.171662 -0.188717 0.175230 0.440135 0.167294 -0.006984 -0.189374 -0.003580 -0.054896 0.007172 0.00000 -4.03596878e+00 1.18626083e+00 -5.09237336e-03 4.72249185e+02 -4.21591214e-01 2.35787667e+02 1.57236558e-01 -4.56291048e-02 1.07674418e+02 -2.2846 -0.0006 -0.0002 0.0005 0.5993 2.9628 13.8917 25.8972 28.2012 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 13.8856 25.8446 28.1886 55.1579 67.4806 90.1187 95.9671 100.7352 106.2219 116.2777 124.3486 146.0373 168.8717 171.7348 192.3920 212.1767 222.4102 238.8288 245.0121 253.3496 278.4102 299.6483 309.9276 320.1692 338.2291 370.9629 405.6000 463.8868 477.2631 486.3691 510.8711 549.3431 554.9846 559.0629 584.4059 595.2532 626.0593 642.4718 665.7822 693.2038 718.0720 739.7668 742.0282 750.0203 769.3211 798.7908 824.5523 834.1381 864.0940 873.0016 874.6581 879.0680 900.5050 911.7308 941.7734 951.5575 990.6021 1012.2724 1030.5635 1032.7482 1040.9745 1052.9024 1096.6881 1114.1268 1116.5216 1133.6701 1134.3851 1135.0793 1150.4318 1179.6938 1214.9600 1224.1993 1259.4433 1262.5809 1266.1564 1267.5551 1280.4762 1330.8715 1359.8153 1368.0702 1381.2968 1395.8851 1400.2108 1403.0541 1406.7001 1432.9569 1453.8128 1459.9664 1460.3081 1461.0946 1465.4443 1475.9022 1476.2942 1483.9958 1486.7359 1488.2729 1507.5820 1556.5746 1567.8000 1592.8871 1606.2590 1624.6749 1654.8023 2949.5110 2957.7086 2978.4326 2998.1716 2999.6003 3003.2566 3007.9791 3017.6265 3054.0378 3095.1713 3096.9129 3108.8988 3109.9751 3115.0900 3131.4595 3169.3625 3173.3011 3186.7664 3445.7684 3495.4227 4.0375 5.7570 5.0679 4.8802 3.3104 3.8136 2.6507 4.0290 1.3100 1.9032 1.9361 3.3132 5.3470 4.6185 3.8458 4.6628 5.5443 1.2527 1.2739 2.9849 3.3399 5.6167 4.0657 4.0483 5.5743 3.9183 5.1422 3.0681 5.5917 6.5355 5.3323 3.8939 7.5241 5.6664 5.5965 1.2024 3.7251 5.8732 3.0627 5.9036 1.4506 3.7973 2.8474 4.5077 4.5737 1.4175 1.1238 1.1182 1.4639 1.5134 5.6059 3.4978 3.4469 1.3747 1.5491 2.3075 3.2140 3.5012 2.6870 2.6088 2.2564 1.5265 4.5547 2.2862 2.2104 2.2803 1.4351 1.4407 3.0260 1.9536 1.8075 2.0856 1.1451 3.2710 1.1414 1.4730 1.5384 1.6294 1.4214 1.3438 2.5311 1.6883 1.2692 1.3853 2.1400 4.3006 2.7383 1.0397 1.0395 1.5151 1.0438 1.1157 1.1081 1.7452 1.1394 1.1074 2.5233 5.5272 7.7014 6.1946 6.3738 5.4372 6.8303 1.0551 1.0553 1.0389 1.0364 1.0364 1.0876 1.1075 1.1076 1.0979 1.0988 1.0989 1.1014 1.1014 1.0969 1.0894 1.0906 1.0932 1.0935 1.0766 1.0775 0.0005 0.0023 0.0024 0.0087 0.0089 0.0182 0.0144 0.0241 0.0087 0.0152 0.0176 0.0416 0.0898 0.0803 0.0839 0.1237 0.1616 0.0421 0.0451 0.1129 0.1525 0.2971 0.2301 0.2445 0.3757 0.3177 0.4984 0.3890 0.7504 0.9109 0.8199 0.6923 1.3654 1.0435 1.1261 0.2510 0.8602 1.4283 0.7999 1.6714 0.4407 1.2244 0.9237 1.4940 1.5949 0.5329 0.4502 0.4584 0.6440 0.6796 2.5268 1.5925 1.6468 0.6733 0.8095 1.2310 1.8582 2.1138 1.6814 1.6394 1.4406 0.9971 3.2276 1.6720 1.6235 1.7267 1.0881 1.0936 2.3596 1.6018 1.5720 1.8416 1.0702 3.0722 1.0781 1.3944 1.4862 1.7004 1.5486 1.4818 2.8454 1.9382 1.4661 1.6067 2.4950 5.2028 3.4099 1.3056 1.3061 1.9057 1.3208 1.4319 1.4229 2.2644 1.4838 1.4451 3.3790 7.8903 11.1532 9.2605 9.6891 8.4559 11.0200 5.4081 5.4394 5.4302 5.4890 5.4941 5.7796 5.9042 5.9424 6.0337 6.2021 6.2096 6.2718 6.2764 6.2711 6.2943 6.4543 6.4861 6.5429 7.5316 7.7567 1.4341 2.4017 1.5455 3.5433 4.4639 4.6741 3.3390 2.8002 0.2191 1.8810 0.0051 1.5871 5.4642 0.0825 0.1781 3.8095 0.8395 2.1545 0.4008 4.7818 2.3137 12.9145 7.9582 9.5482 8.2274 17.1197 0.4608 1.7257 1.3528 3.2442 1.9951 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