Gaussian 09 GINC-KIMIK2065 CBGUSER 000210530 EM64L-G09RevD.01 10-Nov-2017 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 334.2209999999998 0 1 AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30481.inp" -scrdir="/scratch/" chk=000210530.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 000210530 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 16 16 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 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 R47 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 14 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 26 26 26 8 11 15 24 12 15 12 14 17 11 14 20 23 9 15 27 16 28 29 11 12 13 18 19 20 30 31 32 23 33 21 34 22 35 36 25 37 25 38 39 26 40 41 42 43 44 45 1.4691 1.3547 1.3737 1.4649 1.2068 1.2035 1.5116 1.4106 1.4098 1.3902 1.3386 1.3104 1.3976 1.5309 1.5306 1.1163 1.5232 1.1119 1.1114 1.3943 1.4346 1.4743 1.4049 1.4062 1.4725 1.1015 1.0961 1.0965 1.3702 1.1018 1.3968 1.0896 1.3959 1.0911 1.1017 1.3984 1.0887 1.3989 1.0884 1.096 1.5136 1.1046 1.1055 1.0874 1.0968 1.0974 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|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 A74 A75 A76 A77 A78 A79 8 15 12 12 14 11 20 1 1 1 9 9 15 8 8 8 16 16 28 11 11 12 1 1 6 3 3 5 10 10 18 5 5 6 2 2 4 9 9 9 30 30 31 5 5 23 13 13 21 13 13 22 7 7 14 18 18 25 19 19 25 7 7 17 2 2 2 26 26 40 21 21 22 24 24 24 43 43 44 1 2 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 25 25 25 26 26 26 26 26 26 11 24 14 17 17 14 23 9 15 27 15 27 27 16 28 29 28 29 29 12 13 13 6 10 10 5 10 10 18 19 19 6 20 20 4 8 8 30 31 32 31 32 32 23 33 33 21 34 34 22 35 35 14 36 36 25 37 37 25 38 38 17 39 39 26 40 41 40 41 41 22 42 42 43 44 45 44 45 45 119.0249 118.1283 121.2022 119.7946 119.0023 118.2673 118.3828 103.1483 108.4772 109.5229 112.3703 112.4539 110.5313 113.2316 108.5069 108.2984 109.5226 110.5208 106.5193 119.9408 122.0959 117.9521 117.1667 117.9635 124.861 113.9135 132.3793 113.7041 120.5579 119.7774 119.6644 121.9724 116.8669 121.1599 123.2144 106.9367 129.8489 110.9455 111.257 112.3018 107.3373 107.1683 107.5898 119.9654 115.8822 124.1524 119.9322 120.0163 120.0446 119.981 119.7433 120.2757 123.0817 119.8486 117.0696 120.3333 119.6935 119.973 120.2836 119.7763 119.9394 122.6999 114.9234 122.3766 109.9196 108.3633 100.6036 112.7684 113.416 110.9923 119.8038 120.097 120.0987 111.4225 111.6839 111.2277 107.7074 107.3151 107.2585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 11 11 11 8 8 24 24 15 15 15 14 14 17 17 12 12 17 17 12 12 14 14 14 14 11 11 23 23 20 20 1 1 1 15 15 15 27 27 27 1 1 9 9 27 27 8 8 8 28 28 28 29 29 29 12 12 13 13 11 11 13 13 11 11 12 12 10 10 19 19 10 10 18 18 5 5 6 6 5 5 33 33 13 13 34 34 13 13 35 35 18 18 37 37 19 19 38 38 2 2 2 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 8 8 8 11 11 15 15 24 24 24 12 12 12 12 14 14 14 14 17 17 17 17 11 11 14 14 20 20 23 23 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 9 15 27 6 10 4 8 26 40 41 3 10 3 10 6 20 6 20 23 33 23 33 1 10 5 20 14 36 17 39 16 28 29 16 28 29 16 28 29 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 1 6 1 6 3 5 3 5 18 19 18 19 21 34 21 34 22 35 22 35 7 36 7 36 7 39 7 39 25 37 25 37 25 38 25 38 22 42 22 42 21 42 21 42 43 44 45 43 44 45 43 44 45 166.4279 -74.2225 46.4958 -3.1752 177.8554 -1.3736 178.5971 -76.6401 47.0024 163.5002 177.7713 -1.6734 -2.5995 177.9558 -0.3393 -179.9947 -179.9714 0.3732 -179.9531 0.0921 -0.3158 179.7294 -179.9772 -1.0866 1.7333 -178.6259 -0.0193 179.8349 0.0936 -179.8596 62.0472 -59.768 -175.0139 -54.5737 -176.3889 68.3652 179.9433 58.1282 -57.1177 168.3758 -11.656 -78.2409 101.7272 48.284 -131.7479 -56.0241 -175.4489 63.8845 65.2205 -54.2043 -174.8708 -177.7252 62.85 -57.8165 177.8207 -1.0618 -3.4202 177.6973 -177.0362 2.2767 4.1539 -176.5333 136.9792 -43.2215 -44.2381 135.5612 -179.7861 1.1696 0.4144 -178.6299 179.7878 -0.2209 -0.4111 179.5802 -0.2149 179.9271 -179.8733 0.2687 0.0759 -179.9744 -179.9732 -0.0235 -0.1092 -179.9287 178.9348 -0.8847 0.1021 179.8025 -179.8891 -0.1888 -0.2012 -179.9442 179.6178 -0.1251 0.2047 179.9476 -179.4952 0.2478 -171.4762 -50.971 68.8285 67.4928 -172.002 -52.2025 -59.7468 60.7585 -179.4421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16063 LenP2D= 49633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.90D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00358 0.00441 0.00521 0.00730 0.00890 0.01037 0.01137 0.01186 0.01450 0.01606 0.01642 0.01687 0.01845 0.01863 0.01957 0.02035 0.02045 0.02051 0.02072 0.02087 0.02105 0.02107 0.02117 0.02121 0.02126 0.02239 0.02326 0.02455 0.03178 0.03511 0.04062 0.04180 0.04820 0.04995 0.05107 0.05514 0.05553 0.05617 0.05669 0.05842 0.05902 0.08026 0.08669 0.11645 0.12401 0.13760 0.14751 0.15721 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16019 0.16049 0.16085 0.17713 0.19391 0.19833 0.21751 0.22008 0.22015 0.22094 0.22578 0.22984 0.23581 0.24008 0.24582 0.24797 0.24974 0.25000 0.25023 0.25101 0.25378 0.26190 0.27653 0.28651 0.29726 0.30106 0.30605 0.31057 0.32085 0.32422 0.32478 0.33088 0.33180 0.33466 0.33526 0.33544 0.33676 0.33801 0.34001 0.34044 0.34097 0.34128 0.34278 0.34528 0.34749 0.34949 0.34973 0.35042 0.35182 0.35623 0.37057 0.38429 0.39611 0.40187 0.41639 0.41975 0.42509 0.44524 0.45043 0.45230 0.45833 0.45950 0.47652 0.49287 0.50169 0.51961 0.54286 0.55709 0.60664 0.87345 1.00946 RFO step: Lambda=-1.47084946D-07. 1 2 3 0.00181220 0.00000135 0.00000000 0.00000063 0.00000005 0.00000005 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 R47 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 A74 A75 A76 A77 A78 A79 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 D106 D107 2.79171 2.61645 2.62815 2.83416 2.39223 2.36018 2.81373 2.66442 2.63246 2.58088 2.53700 2.53066 2.63640 2.91502 2.90491 2.08594 2.91493 2.08967 2.08958 2.68678 2.74064 2.80949 2.68980 2.69329 2.72806 2.08461 2.08717 2.08995 2.61600 2.06407 2.66621 2.06511 2.66397 2.06767 2.06739 2.67158 2.07069 2.67403 2.07107 2.06336 2.89194 2.08627 2.08125 2.07110 2.08953 2.08572 2.08427 2.06414 2.03463 2.12802 2.05953 2.09556 2.06273 2.03992 1.85956 1.89927 1.91610 1.96628 1.93612 1.88605 1.99339 1.87073 1.86955 1.91861 1.93153 1.87523 2.05880 2.14329 2.08105 2.03977 2.04733 2.19537 2.04219 2.24812 1.99267 2.11008 2.10455 2.06810 2.12552 2.03041 2.12722 2.17378 1.90233 2.20700 1.93361 1.92366 1.94870 1.88898 1.88655 1.88034 2.08826 2.00287 2.19205 2.10578 2.08585 2.09150 2.10501 2.08597 2.09206 2.16976 2.06934 2.04408 2.10153 2.08599 2.09562 2.10201 2.08598 2.09518 2.14246 2.03261 2.10812 1.93185 1.88956 1.80502 1.94616 1.95959 1.92565 2.08371 2.09990 2.09955 1.91252 1.93708 1.93539 1.88785 1.88628 1.90340 2.87019 -1.28850 0.77241 -0.16090 3.01881 -0.02085 3.10870 -1.49373 0.64428 2.68734 3.12907 -0.03221 -0.02592 3.09600 -0.02484 3.12512 3.13042 -0.00281 -3.12399 0.01499 0.00447 -3.13974 -3.07562 0.02422 0.03061 -3.11981 0.00001 -3.14105 0.00167 -3.14064 1.05898 -1.07072 -3.07888 -1.02242 3.13106 1.12290 -3.13939 1.01409 -0.99407 3.00472 -0.14922 -1.22030 1.90896 0.92493 -2.22900 -1.02794 -3.11819 1.07582 1.07529 -1.01496 -3.10414 -3.13923 1.05370 -1.03548 3.01718 -0.08250 -0.13442 3.04909 -3.08469 0.07940 0.06654 -3.05256 2.48336 -0.69116 -0.66836 2.44031 3.13104 0.00027 0.02170 -3.10907 -3.11878 0.00440 -0.00933 3.11385 0.00058 -3.14153 -3.13264 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0.00003 0.00007 0.00003 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00003 0.00007 0.00002 0.00000 0.00009 -0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00006 0.00003 -0.00006 0.00005 0.00000 0.00004 0.00130 0.00125 0.00110 -0.00178 -0.00078 0.00006 0.00009 -0.00104 -0.00108 -0.00109 -0.00003 0.00007 -0.00001 0.00010 -0.00029 -0.00012 -0.00032 -0.00015 0.00011 0.00005 0.00014 0.00007 0.00114 0.00004 0.00024 0.00005 -0.00003 0.00009 0.00001 -0.00009 -0.00055 -0.00050 -0.00051 -0.00027 -0.00022 -0.00022 -0.00030 -0.00025 -0.00026 0.00151 0.00154 0.00132 0.00136 0.00148 0.00151 0.00101 0.00096 0.00105 0.00090 0.00085 0.00094 0.00103 0.00098 0.00107 -0.00135 -0.00026 -0.00122 -0.00013 0.00031 0.00018 0.00019 0.00006 -0.00025 -0.00019 -0.00012 -0.00006 -0.00008 -0.00015 -0.00014 -0.00021 0.00011 0.00008 0.00018 0.00015 0.00010 -0.00002 0.00027 0.00015 -0.00007 0.00004 0.00001 0.00011 0.00004 0.00004 0.00011 0.00011 -0.00011 -0.00009 -0.00008 -0.00006 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00070 -0.00065 -0.00063 -0.00069 -0.00064 -0.00061 -0.00059 -0.00054 -0.00051 0.00001 0.00006 -0.00002 0.00004 0.00000 0.00011 -0.00004 -0.00001 0.00001 0.00008 -0.00004 -0.00004 0.00007 -0.00019 0.00002 0.00005 0.00005 0.00002 0.00000 -0.00007 0.00000 0.00005 -0.00005 0.00005 0.00006 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00042 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00014 -0.00023 0.00022 0.00008 0.00012 -0.00005 -0.00013 -0.00005 0.00001 0.00004 0.00009 0.00003 0.00002 -0.00012 0.00010 0.00017 -0.00016 -0.00004 0.00000 -0.00002 0.00002 0.00014 -0.00016 0.00002 0.00004 -0.00002 -0.00002 -0.00005 0.00015 -0.00009 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 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0.00003 0.00001 0.00002 0.00000 -0.00064 -0.00061 -0.00057 -0.00060 -0.00056 -0.00052 -0.00059 -0.00055 -0.00052 2.79172 2.61651 2.62813 2.83420 2.39223 2.36029 2.81369 2.66441 2.63247 2.58096 2.53696 2.53062 2.63647 2.91484 2.90494 2.08598 2.91498 2.08969 2.08958 2.68671 2.74064 2.80954 2.68975 2.69334 2.72812 2.08461 2.08714 2.08994 2.61599 2.06408 2.66622 2.06508 2.66394 2.06767 2.06743 2.67153 2.07068 2.67402 2.07105 2.06336 2.89196 2.08625 2.08128 2.07109 2.08953 2.08567 2.08424 2.06456 2.03462 2.12797 2.05956 2.09557 2.06271 2.03990 1.85943 1.89904 1.91632 1.96637 1.93624 1.88600 1.99326 1.87069 1.86957 1.91865 1.93162 1.87527 2.05882 2.14317 2.08115 2.03994 2.04717 2.19533 2.04219 2.24811 1.99269 2.11022 2.10439 2.06813 2.12556 2.03038 2.12721 2.17374 1.90247 2.20691 1.93363 1.92366 1.94870 1.88901 1.88656 1.88029 2.08827 2.00287 2.19204 2.10577 2.08589 2.09148 2.10498 2.08598 2.09207 2.16979 2.06933 2.04407 2.10154 2.08599 2.09562 2.10202 2.08598 2.09516 2.14244 2.03257 2.10817 1.93185 1.88953 1.80506 1.94614 1.95960 1.92565 2.08372 2.09989 2.09954 1.91247 1.93711 1.93532 1.88789 1.88628 1.90344 2.87177 -1.28702 0.77381 -0.16251 3.01820 -0.02097 3.10905 -1.49479 0.64317 2.68624 3.12902 -0.03215 -0.02594 3.09608 -0.02515 3.12503 3.13008 -0.00293 -3.12389 0.01501 0.00460 -3.13968 -3.07451 0.02423 0.03089 -3.11977 -0.00001 -3.14096 0.00170 -3.14072 1.05833 -1.07131 -3.07949 -1.02275 3.13080 1.12262 -3.13980 1.01375 -0.99443 3.00615 -0.14729 -1.21914 1.91061 0.92626 -2.22717 -1.02706 -3.11736 1.07671 1.07605 -1.01425 -3.10336 -3.13835 1.05453 -1.03458 3.01583 -0.08276 -0.13561 3.04899 -3.08437 0.07960 0.06671 -3.05250 2.48321 -0.69126 -0.66835 2.44037 3.13098 0.00015 0.02159 -3.10924 -3.11868 0.00444 -0.00918 3.11394 0.00065 -3.14158 -3.13235 0.00861 -0.00403 3.13842 3.14057 -0.00017 -0.01713 3.13327 3.11366 -0.01913 -0.00781 3.12659 -3.13087 0.00353 -0.00015 -3.13343 3.13259 -0.00069 0.01255 -3.13735 -3.12180 0.01148 -3.05861 -0.97472 1.14379 1.11997 -3.07932 -0.96082 -1.05125 1.03264 -3.13204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000018 0.006401 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.428182e-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 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 14 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 26 26 26 8 11 15 24 12 15 12 14 17 11 14 20 23 9 15 27 16 28 29 11 12 13 18 19 20 30 31 32 23 33 21 34 22 35 36 25 37 25 38 39 26 40 41 42 43 44 45 1.4773 1.3846 1.3908 1.4998 1.2659 1.249 1.489 1.41 1.393 1.3657 1.3425 1.3392 1.3951 1.5426 1.5372 1.1038 1.5425 1.1058 1.1058 1.4218 1.4503 1.4867 1.4234 1.4252 1.4436 1.1031 1.1045 1.106 1.3843 1.0923 1.4109 1.0928 1.4097 1.0942 1.094 1.4137 1.0958 1.415 1.096 1.0919 1.5303 1.104 1.1014 1.096 1.1057 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A74 A75 A76 A77 A78 A79 8 15 12 12 14 11 20 1 1 1 9 9 15 8 8 8 16 16 28 11 11 12 1 1 6 3 3 5 10 10 18 5 5 6 2 2 4 9 9 9 30 30 31 5 5 23 13 13 21 13 13 22 7 7 14 18 18 25 19 19 25 7 7 17 2 2 2 26 26 40 21 21 22 24 24 24 43 43 44 1 2 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 24 24 24 25 25 25 26 26 26 26 26 26 11 24 14 17 17 14 23 9 15 27 15 27 27 16 28 29 28 29 29 12 13 13 6 10 10 5 10 10 18 19 19 6 20 20 4 8 8 30 31 32 31 32 32 23 33 33 21 34 34 22 35 35 14 36 36 25 37 37 25 38 38 17 39 39 26 40 41 40 41 41 22 42 42 43 44 45 44 45 45 118.2665 116.5759 121.9264 118.0022 120.067 118.1855 116.8786 106.5452 108.8202 109.7847 112.6597 110.9314 108.063 114.2127 107.1851 107.1174 109.9285 110.6687 107.4429 117.9606 122.8015 119.2354 116.8704 117.3034 125.7856 117.0091 128.808 114.1714 120.8986 120.5817 118.4936 121.7834 116.3338 121.881 124.5487 108.9954 126.4519 110.7879 110.2178 111.6524 108.2308 108.0916 107.7358 119.6484 114.7561 125.5953 120.6521 119.5106 119.8344 120.6083 119.5173 119.866 124.3181 118.5646 117.1173 120.4091 119.5187 120.0703 120.4364 119.5176 120.0447 122.7537 116.4599 120.7864 110.6869 108.2637 103.4203 111.5069 112.2765 110.3315 119.3878 120.3153 120.2952 109.5792 110.9863 110.8897 108.1658 108.0759 109.0567 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 11 11 11 8 8 24 24 15 15 15 14 14 17 17 12 12 17 17 12 12 14 14 14 14 11 11 23 23 20 20 1 1 1 15 15 15 27 27 27 1 1 9 9 27 27 8 8 8 28 28 28 29 29 29 12 12 13 13 11 11 13 13 11 11 12 12 10 10 19 19 10 10 18 18 5 5 6 6 5 5 33 33 13 13 34 34 13 13 35 35 18 18 37 37 19 19 38 38 2 2 2 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 8 8 8 11 11 15 15 24 24 24 12 12 12 12 14 14 14 14 17 17 17 17 11 11 14 14 20 20 23 23 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 9 15 27 6 10 4 8 26 40 41 3 10 3 10 6 20 6 20 23 33 23 33 1 10 5 20 14 36 17 39 16 28 29 16 28 29 16 28 29 2 4 2 4 2 4 30 31 32 30 31 32 30 31 32 1 6 1 6 3 5 3 5 18 19 18 19 21 34 21 34 22 35 22 35 7 36 7 36 7 39 7 39 25 37 25 37 25 38 25 38 22 42 22 42 21 42 21 42 43 44 45 43 44 45 43 44 164.4495 -73.8253 44.256 -9.2188 172.9651 -1.1944 178.1152 -85.5842 36.9147 153.9731 179.2823 -1.8452 -1.485 177.3875 -1.4231 179.0562 179.3598 -0.161 -178.9915 0.8588 0.256 -179.8937 -176.2201 1.3876 1.754 -178.7519 0.0008 -179.9691 0.0957 -179.9453 60.6752 -61.3479 -176.4069 -58.5803 179.3966 64.3376 -179.8737 58.1033 -56.9558 172.1575 -8.5495 -69.9179 109.3751 52.9945 -127.7125 -58.8964 -178.659 61.6397 61.6096 -58.153 -177.8542 -179.8646 60.3728 -59.3284 172.8715 -4.727 -7.7016 174.6999 -176.7398 4.5494 3.8123 -174.8986 142.2859 -39.6004 -38.2942 139.8195 179.3953 0.0156 1.243 -178.1367 -178.6931 0.252 -0.5348 178.4103 0.0333 -179.9964 -179.4869 0.4834 -0.226 179.8168 179.9412 -0.016 -0.9829 179.5219 178.3949 -1.1004 -0.4405 179.1461 -179.3819 0.2047 -0.0094 -179.5342 179.4831 -0.0417 0.7175 -179.7576 -178.867 0.658 -175.2086 -55.8126 65.5669 64.2038 -176.4001 -55.0207 -60.1982 59.1979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 334.2209999999998 AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605250 0.000000 4.761887 7.655390 0.000000 2.816342 2.268599 6.227478 0.000000 4.098470 6.158583 2.284795 5.149071 0.000000 2.342543 3.860626 4.099000 3.338225 2.404423 0.000000 5.972468 6.595702 4.942886 6.260119 2.829838 3.651026 0.000000 1.469122 2.335516 6.042453 2.480296 4.959293 2.703542 6.229065 0.000000 2.350568 3.047938 7.087579 3.421912 6.305873 4.162515 7.719913 1.530897 0.000000 2.355950 5.521046 2.418297 4.197021 2.467086 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2.326333 8.101289 8.510915 0.000000 4.855021 1.464919 8.546864 2.738549 6.978459 4.872539 7.100232 3.727733 4.376488 6.561879 5.319827 7.395893 7.311729 5.795258 2.435221 4.768517 8.027766 8.677407 6.893461 5.952708 9.535848 7.953982 8.057981 0.000000 4.932981 8.210849 5.151780 6.639317 6.562498 6.523904 9.336061 6.238754 6.185759 4.278326 5.151850 5.115077 2.804048 7.096686 6.901187 5.552167 7.613567 2.424736 2.423814 8.568127 1.398384 1.398907 8.898268 9.219147 0.000000 5.440024 2.438793 9.351821 3.154370 8.037772 5.963954 8.451831 4.383274 4.619659 7.268659 6.127601 8.241502 7.765284 6.972844 3.098915 4.576908 9.153233 9.136179 7.084182 7.299142 9.812623 7.946036 9.311611 1.513566 9.284361 0.000000 2.121454 2.526722 6.163373 3.238312 4.802049 2.464442 5.707538 1.116305 2.212513 3.999658 2.653573 4.981372 4.813144 3.721234 2.188000 3.529197 6.076448 5.896153 4.944821 4.411999 6.887224 6.095889 6.422746 3.950222 6.976642 4.880679 0.000000 2.561059 4.011721 7.000151 4.356215 6.384398 4.408632 7.933758 2.158846 1.111909 4.669714 3.769004 5.983985 4.727187 5.686172 3.489561 2.165266 7.761126 5.560840 4.506568 6.685216 6.107327 5.170151 8.405510 5.402690 5.935256 5.718160 2.522772 0.000000 3.327164 2.818016 8.058674 3.862646 7.077163 4.791682 8.170446 2.155782 1.111448 5.672446 4.512009 6.938469 5.936199 6.116293 2.842344 2.177684 8.425310 6.985527 5.532012 6.863253 7.583810 6.276551 8.870391 4.066371 7.269869 4.265903 2.512851 1.781697 0.000000 2.507057 4.319384 6.570029 3.451159 6.409976 4.780514 8.389934 2.788231 2.175527 4.260925 3.741817 5.682444 3.838584 5.991248 3.297163 1.101495 7.804800 4.871078 2.906737 7.201610 5.132221 3.335864 8.649220 5.351330 4.479972 5.230350 3.823725 2.547575 3.098693 0.000000 3.813194 4.593697 8.216382 4.484086 7.898678 6.001797 9.634532 3.501471 2.175341 5.858923 5.158718 7.286030 5.488554 7.303120 4.038510 1.096097 9.307001 6.391473 4.620554 8.376938 6.533149 4.823459 10.049237 5.585321 5.823820 5.227763 4.366731 2.478591 2.548246 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AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662152 0.000000 4.832361 7.786824 0.000000 2.789440 2.337562 6.189824 0.000000 4.112387 6.282078 2.351919 5.154062 0.000000 2.343420 3.997668 4.165705 3.374009 2.405064 0.000000 5.996731 6.798938 4.993006 6.384706 2.828481 3.674137 0.000000 1.477310 2.385155 6.120214 2.490848 4.973679 2.710298 6.256370 0.000000 2.420712 3.024578 7.230691 3.498818 6.347531 4.173334 7.724160 1.542563 0.000000 2.396758 5.587097 2.450933 4.089994 2.467541 2.481463 5.115584 3.746959 4.803809 0.000000 1.384568 4.279035 3.673349 3.167458 2.730487 1.365744 4.784843 2.456990 3.710078 1.421782 0.000000 3.711168 6.559730 1.265913 5.095890 1.488961 2.907213 4.316493 4.918356 6.107166 1.450286 2.461377 0.000000 2.867194 6.271524 2.986938 4.573830 3.847250 3.834295 6.576146 4.330745 5.018845 1.486720 2.553823 2.533734 0.000000 3.568798 5.119679 3.646409 4.392918 1.409952 1.342520 2.461162 4.051616 5.509280 2.831545 2.323721 2.534833 4.315273 0.000000 2.451669 1.390756 6.559643 1.248952 5.299317 3.117416 6.326215 1.537214 2.563125 4.302860 3.086553 5.366341 4.907252 4.320463 0.000000 2.961714 3.733479 7.556841 3.591750 7.055314 5.094519 8.744167 2.590478 1.542516 5.132938 4.328346 6.552392 4.937454 6.409050 3.093431 0.000000 5.504540 7.465488 2.719980 6.373398 1.393036 3.664898 2.439778 6.317588 7.712265 3.742348 4.123150 2.470876 4.996347 2.428292 6.567327 8.446304 0.000000 4.113619 7.645102 2.948405 5.995855 4.494556 4.961837 7.307933 5.587960 6.132755 2.531746 3.762544 3.037832 1.423379 5.240196 6.296059 6.012407 5.415138 0.000000 2.877133 5.872015 4.257765 4.022476 4.909173 4.406731 7.480767 4.156720 4.615117 2.529364 3.093005 3.742608 1.425230 5.136416 4.500346 4.135589 6.119406 2.448032 0.000000 4.778988 5.517948 4.774892 5.201152 2.424432 2.435911 1.339166 4.934392 6.403299 4.273400 3.669514 3.820130 5.756625 1.443628 5.037181 7.449027 2.749691 6.652401 6.541922 0.000000 5.042504 8.501242 4.192979 6.783536 5.881675 6.234470 8.702260 6.469832 6.767375 3.826629 4.956885 4.410477 2.462590 6.607099 7.144322 6.359670 6.770424 1.410899 2.823005 8.031152 0.000000 4.103994 6.957155 5.190311 5.126997 6.200324 5.804030 8.844649 5.291718 5.442408 3.823855 4.472437 4.917760 2.462635 6.523827 5.632605 4.640149 7.340103 2.822321 1.409714 7.938422 2.442196 0.000000 6.276890 7.663002 4.104261 6.877970 2.400998 4.126527 1.395124 6.833245 8.285600 4.867825 4.937357 3.748293 6.224475 2.784290 6.977822 9.169417 1.384327 6.743218 7.270545 2.330034 8.115664 8.553667 0.000000 4.906887 1.499774 8.643927 2.787711 7.114780 5.033359 7.383325 3.791193 4.391678 6.587800 5.383661 7.462177 7.251280 5.979553 2.459643 4.797012 8.189690 8.665275 6.730645 6.211996 9.480795 7.757945 8.284678 0.000000 5.046912 8.208231 5.174705 6.425431 6.620067 6.596775 9.396678 6.351974 6.472205 4.338832 5.252244 5.197580 2.852246 7.164351 6.869750 5.762223 7.631152 2.451233 2.451666 8.604033 1.413737 1.415034 8.936083 9.086905 0.000000 5.564637 2.492564 9.533735 3.361791 8.261338 6.191829 8.805125 4.504460 4.686732 7.376960 6.274848 8.400923 7.775726 7.231338 3.226751 4.655496 9.402849 9.171390 6.997128 7.617695 9.794045 7.802203 9.621622 1.530348 9.188405 0.000000 2.122457 2.570654 6.236464 3.205110 4.772959 2.414847 5.660777 1.103829 2.194205 4.043127 2.652314 4.994882 4.892742 3.670787 2.152605 3.541945 6.033029 6.073747 4.983080 4.332368 7.089957 6.188889 6.377277 4.016630 7.147616 4.984540 0.000000 2.632648 3.978345 7.161205 4.409188 6.391053 4.367486 7.850745 2.147158 1.105807 4.826892 3.845721 6.092716 4.999760 5.640531 3.490623 2.182875 7.735046 5.928156 4.800426 6.569002 6.554797 5.568743 8.349243 5.408932 6.401668 5.774475 2.480321 0.000000 3.368631 2.722082 8.163857 3.903594 7.065425 4.754216 8.108305 2.146225 1.105757 5.756417 4.547960 6.993255 6.081205 6.072485 2.807750 2.192286 8.391214 7.221097 5.664134 6.772301 7.872693 6.486528 8.821305 4.029403 7.552787 4.279460 2.471801 1.782852 0.000000 2.634408 4.393853 6.813209 3.679415 6.619501 4.942243 8.604761 2.851597 2.191816 4.467056 3.933903 5.915949 4.031796 6.181821 3.448434 1.103126 8.005029 5.029462 3.159113 7.367864 5.286318 3.568958 8.864806 5.447834 4.660541 5.379106 3.860134 2.542680 3.109725 0.000000 3.942215 4.540831 8.475426 4.652831 8.054240 6.093987 9.740599 3.536437 2.185584 6.080333 5.324890 7.509941 5.768757 7.413843 4.103923 1.104481 9.446635 6.706797 4.944872 8.438283 6.903693 5.224458 10.177251 5.557333 6.235075 5.235295 4.364818 2.512578 2.537975 1.788601 0.000000 3.406166 3.332787 7.898776 3.099398 7.316951 5.331144 8.887188 2.887052 2.204857 5.496019 4.663664 6.880121 5.343515 6.623652 2.797849 1.105954 8.685827 6.528250 4.385194 7.595797 6.869219 4.890824 9.357396 4.110710 6.157034 3.743658 3.889325 3.112929 2.553763 1.788221 1.785279 0.000000 6.067700 8.330308 2.275102 7.042962 2.099499 4.502551 3.456827 7.046275 8.378132 4.002462 4.702889 2.569909 5.025215 3.380944 7.333047 8.991779 1.092257 5.186789 6.222718 3.840513 6.463458 7.313512 2.206711 9.057115 7.428020 10.195736 6.860338 8.355789 9.140134 8.436988 9.974611 9.258179 0.000000 4.620492 8.171483 2.417446 6.634918 4.172441 5.046762 6.934170 6.075830 6.723474 2.744416 4.030472 2.774510 2.180058 5.092491 6.862910 6.802846 4.903939 1.092809 3.439878 6.427670 2.172323 3.914890 6.244048 9.233394 3.438855 9.874999 6.388375 6.424557 7.783333 5.881379 7.506199 7.368667 4.561233 0.000000 2.446491 4.918904 4.754949 2.985948 4.932861 4.027805 7.253687 3.482563 4.026299 2.740380 2.843459 4.023369 2.182911 4.900410 3.558243 3.526568 6.203104 3.440943 1.094164 6.222274 3.917075 2.172717 7.218896 5.688045 3.440979 5.923012 4.401106 4.444606 4.992055 2.716378 4.456511 3.570861 6.465575 4.346642 0.000000 4.886968 4.942465 5.747823 5.068151 3.405766 2.656576 2.095536 4.708670 6.132777 4.900128 4.014822 4.698433 6.355699 2.172718 4.726393 7.286541 3.843571 7.361157 6.992137 1.094014 8.710126 8.400680 3.328395 5.595605 9.177025 7.067025 3.975377 6.361528 6.329293 7.368723 8.240361 7.385962 4.933985 7.225381 6.541030 0.000000 6.030128 9.550851 4.648153 7.866203 6.549238 7.117862 9.359253 7.461955 7.720551 4.701453 5.886916 5.080064 3.450679 7.388224 8.201937 7.336476 7.300841 2.171358 3.918750 8.782644 1.095763 3.437761 8.666163 10.557906 2.179854 10.883529 8.025572 7.416050 8.825280 6.263814 7.810323 7.896638 6.867834 2.494530 5.012809 9.515828 0.000000 4.595919 6.984227 6.183751 5.173719 7.052544 6.439302 9.593641 5.574139 5.557716 4.698089 5.152428 5.849864 3.451275 7.255957 5.738063 4.496969 8.221239 3.918158 2.170448 8.631819 3.437518 1.095965 9.384975 7.657353 2.180913 7.489766 6.570810 5.814614 6.522697 3.495698 4.983315 4.582237 8.244937 5.010602 2.494558 9.008227 4.347103 0.000000 7.358365 8.693679 4.761306 7.906403 3.397906 5.217916 2.120393 7.923451 9.375225 5.849105 6.009508 4.627511 7.146555 3.875906 8.040421 10.257739 2.157749 7.552582 8.226909 3.301984 8.896489 9.469505 1.091883 9.252106 9.778177 10.604749 7.450419 9.424209 9.901406 9.937426 11.266085 10.438023 2.579432 6.972560 8.216860 4.204667 9.368795 10.318653 0.000000 4.915100 2.122721 8.109698 2.468968 6.592348 4.756928 6.833854 4.053226 4.929601 6.238393 5.151582 6.980372 6.956789 5.541388 2.579116 5.271544 7.584557 8.377676 6.484248 5.749758 9.232755 7.560016 7.668308 1.104005 8.880624 2.190796 4.300659 5.928386 4.774084 5.737205 6.151815 4.569996 8.424394 8.920406 5.440839 5.234906 10.309270 7.502730 8.597228 0.000000 5.646202 2.056460 9.327043 3.773703 7.605256 5.504666 7.494023 4.415820 4.989395 7.331956 6.054926 8.117819 8.114883 6.364662 3.277548 5.594304 8.600849 9.516356 7.697294 6.369840 10.398505 8.770102 8.532104 1.101352 10.072738 2.198355 4.394995 5.926806 4.449055 6.325354 6.277574 4.994497 9.537565 10.013678 6.682373 5.600405 11.461820 8.709365 9.458815 1.810174 0.000000 6.035331 9.081563 6.161790 7.310107 7.701032 7.675689 10.485082 7.277975 7.254662 5.434799 6.325052 6.265513 3.948225 8.259697 7.771699 6.396693 8.680317 3.444770 3.444780 9.698915 2.182658 2.183611 9.998948 9.920697 1.095980 9.897434 8.114494 7.172611 8.311246 5.305176 6.734227 6.769626 8.426327 4.344135 4.345740 10.265641 2.515988 2.516654 10.819279 9.741580 10.930085 0.000000 6.574497 3.446082 10.305489 4.173605 9.001923 7.037733 9.373796 5.555777 5.792341 8.251522 7.190421 9.200466 8.665671 7.979679 4.203056 5.715456 10.068692 10.069225 7.863689 8.259366 10.681174 8.639117 10.214041 2.167652 10.042018 1.105730 5.991451 6.879331 5.362865 6.407642 6.262987 4.755883 10.864897 10.776272 6.774318 7.683520 11.775680 8.274167 11.150050 2.554401 2.538412 10.726600 0.000000 5.822202 2.726701 10.126768 4.037563 8.852838 6.645491 9.410219 4.626457 4.480887 7.858739 6.694601 8.964548 8.209121 7.774362 3.624617 4.470300 10.045241 9.569597 7.418259 8.171915 10.149779 8.161643 10.270299 2.184035 9.521436 1.103713 5.067530 5.519815 3.872670 5.354800 4.847995 3.637228 10.855887 10.281184 6.386571 7.561692 11.222848 7.823317 11.278819 3.108112 2.552504 10.194191 1.789355 0.000000 5.166564 2.802453 9.049318 2.896937 8.020393 6.065968 8.895000 4.329253 4.473865 6.889736 5.928512 7.980303 7.115747 7.133445 3.050129 4.133664 9.204784 8.488175 6.206585 7.704321 9.006749 6.905516 9.571040 2.182239 8.309412 1.102949 5.021449 5.578678 4.295164 4.718762 4.757923 3.111077 9.909718 9.265755 5.129919 7.296653 10.097652 6.516902 10.569843 2.514876 3.111530 8.969150 1.787719 1.797112 0.000000 0.2171497 0.1748341 0.1064716 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= 287 287 288 288 288 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16010 LenP2D= 49299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1198.52332874282 -1198.60996018419 -0.086631441373 -1198.73575836195 -0.125798177757 -1196.14348068952 2.592277672427 -1198.76473330823 -2.621252618707 -1198.82677102756 -0.062037719332 -1199.00695819660 -0.180187169039 -1199.02402552549 -0.017067328885 -1199.02919272045 -0.005167194965 -1199.02991434521 -0.000721624762 -1199.02995243706 -0.000038091841 -1199.02996133535 -0.000008898296 -1199.03003733081 -0.000075995456 -1199.03004500285 -0.000007672046 -1199.03004096607 0.000004036779 -1199.03004568519 -0.000004719110 -1199.03004582911 -0.000000143925 -1199.03004583277 -0.000000003656 -1199.03004583322 -0.000000000456 -1199.03004583333 -0.000000000104 -1199.03004583332 0.000000000008 -1199.03004583 21 1.194364410430e+03 -7.434855909288e+03 2.722779372567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. -1.27433669e+00 2.76871453e-01 -5.36158012e-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 44 45 8 8 8 8 7 7 7 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 1 1 1 1 -0.003799850 -0.007082747 -0.003552308 -0.001256094 0.000726747 -0.020772440 0.072136450 -0.034911207 0.025341445 0.021308661 -0.014693759 0.064990428 -0.006976501 0.014900226 -0.002072823 -0.003260398 -0.010589996 0.000699839 0.013874811 0.017243052 0.003386719 0.006851234 -0.002389074 -0.005873323 -0.008941283 0.002405859 -0.014350777 0.007390455 -0.007464550 0.004387046 0.003162650 0.032113534 0.000419664 -0.051625493 0.042490201 -0.022490655 -0.001708825 0.009010982 -0.002404301 -0.000831840 0.007147775 -0.001567339 -0.010581574 0.013258576 -0.058553569 0.002228191 -0.007398081 0.006094159 0.002382904 -0.020620087 0.001975517 0.007688450 0.002089668 -0.002136626 -0.007489662 0.001379698 0.003227651 -0.015429791 -0.025764554 -0.003334509 0.008392014 -0.004742554 -0.003608434 -0.007747935 -0.003532804 0.004912017 -0.001254070 0.013353358 -0.001161750 -0.002251506 0.009750121 -0.003482067 0.000458816 -0.009869506 0.001180475 -0.004800135 -0.006654391 0.007790554 -0.004281610 -0.004301866 0.007451673 -0.000112762 0.003429226 0.003084832 0.002599161 -0.000275435 0.001427244 0.001146299 -0.000460036 -0.000647054 -0.003132409 -0.003266473 -0.003189893 -0.004165037 0.002539691 0.003840983 -0.006785293 0.000496485 -0.002518123 0.001866196 0.001356816 -0.001223448 -0.000788180 0.000748059 0.001461890 0.003840659 -0.002221857 0.001362900 0.003798408 -0.002574668 -0.001531853 -0.003871849 -0.002306396 0.002528157 -0.000257215 -0.004169359 0.000248953 -0.002177126 0.000975574 0.001543681 -0.002313577 0.001369121 0.007248759 0.000190501 -0.005825231 0.000818971 -0.003113572 0.004104947 0.002643118 -0.002309149 0.000129991 -0.005019857 0.001946878 0.000094928 0.001424474 0.072136450 0.014031087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.04767525342 -1199.04769360506 -0.000018351641 -1199.04768896668 0.000004638381 -1199.04809019889 -0.000401232216 -1199.04809634492 -0.000006146027 -1199.04809449435 0.000001850566 -1199.04809677536 -0.000002281008 -1199.04809684534 -0.000000069982 -1199.04809685082 -0.000000005471 -1199.04809685115 -0.000000000339 -1199.04809685128 -0.000000000123 -1199.04809685133 -0.000000000058 -1199.04809685 12 1.193425693147e+03 -7.390251869555e+03 2.701080161010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816647 -18.813240 -18.773130 -18.749104 -14.103864 -14.037303 -14.022544 -10.038724 -10.020877 -10.020189 -10.017218 -9.982092 -9.979254 -9.971328 -9.966484 -9.963944 -9.937611 -9.917692 -9.913551 -9.903160 -9.901452 -9.899197 -9.898650 -9.897610 -9.897160 -9.887530 -1.021735 -1.002304 -0.980716 -0.942159 -0.937627 -0.888446 -0.861202 -0.778450 -0.754841 -0.731322 -0.729204 -0.706908 -0.679443 -0.667435 -0.655587 -0.634723 -0.630949 -0.608304 -0.589324 -0.558729 -0.547738 -0.544830 -0.529277 -0.515645 -0.502084 -0.493591 -0.474794 -0.467204 -0.461973 -0.447248 -0.440837 -0.436857 -0.431150 -0.422975 -0.411107 -0.407666 -0.395052 -0.391454 -0.388501 -0.384099 -0.373206 -0.370700 -0.366103 -0.365210 -0.361179 -0.359113 -0.348987 -0.342095 -0.334379 -0.326159 -0.321089 -0.313846 -0.308687 -0.307222 -0.304994 -0.299392 -0.294172 -0.292207 -0.267583 -0.260532 -0.247554 -0.237028 -0.232666 -0.230944 -0.229417 -0.215953 -0.192514 -0.120372 -0.089890 -0.057941 -0.041829 -0.034107 -0.027463 0.020055 0.028665 0.057294 0.072197 0.077090 0.081310 0.086610 0.093856 0.095296 0.106830 0.109636 0.112843 0.117259 0.123160 0.127091 0.130198 0.136987 0.141212 0.145512 0.151987 0.153044 0.157926 0.159393 0.163931 0.165865 0.170562 0.174597 0.179557 0.185931 0.188488 0.189500 0.195080 0.198863 0.202360 0.206310 0.214351 0.220858 0.227157 0.229946 0.237983 0.243468 0.248773 0.251705 0.256842 0.262418 0.264359 0.271731 0.276865 0.285101 0.287091 0.291499 0.294754 0.303149 0.304637 0.308005 0.313721 0.315360 0.320242 0.324428 0.330162 0.336001 0.339821 0.347623 0.353422 0.354407 0.361986 0.364885 0.368512 0.372634 0.378530 0.384421 0.386882 0.396162 0.398291 0.404957 0.412725 0.415161 0.418057 0.419695 0.433354 0.437590 0.441009 0.443638 0.451239 0.459652 0.467478 0.471469 0.477206 0.493093 0.501718 0.509933 0.514972 0.524159 0.528169 0.536983 0.543170 0.546276 0.559435 0.569770 0.583354 0.587828 0.598174 0.610808 0.629348 0.639163 0.642471 0.656558 0.665190 0.675500 0.698257 0.703527 0.709759 0.721070 0.746376 0.750963 0.761153 0.787404 0.798541 0.811414 0.818557 0.827637 0.839438 0.847017 0.857925 0.878508 0.888276 0.894799 0.914075 0.917448 0.925561 0.935697 0.950104 0.957749 0.964642 0.974017 0.981016 0.991771 0.992642 1.001119 1.027608 1.032157 1.037912 1.060913 1.068371 1.073612 1.075818 1.099228 1.114189 1.126062 1.132720 1.137784 1.144512 1.163413 1.177913 1.186068 1.207896 1.219175 1.233228 1.254169 1.291294 1.294086 1.313037 1.351847 1.365995 1.376892 1.421877 1.491957 1.514424 1.533081 1.707109 1.713566 1.755727 1.874053 22.280957 22.364503 22.375799 22.397371 22.467012 22.478609 22.557248 22.564502 22.581999 22.588544 22.601461 22.602776 22.606482 22.623161 22.652920 22.676166 22.691261 22.739520 22.788473 31.425753 31.494098 31.556155 41.503727 41.546697 41.554128 41.592975 29.115662 29.114810 29.116672 29.117188 22.043995 22.046578 22.043975 15.956132 15.955678 15.955058 15.955544 15.957624 15.954965 15.953948 15.959661 15.955187 15.952517 15.954432 15.957334 15.956831 15.956054 15.955622 15.955651 15.954228 15.954404 15.957127 2.444350 2.448189 2.158746 2.814122 2.323586 1.969996 2.193515 1.555662 1.601042 1.646829 1.799316 1.528036 1.676820 1.604341 1.585919 1.767474 1.745582 1.729907 1.661765 1.440567 1.636575 1.465801 1.631732 1.620557 1.615205 1.662958 1.603150 1.298218 1.196515 1.201137 1.336189 1.371248 1.324524 1.706540 1.472116 1.667800 1.387157 1.433676 1.318056 1.423982 1.415787 1.379637 1.784171 1.371317 1.460780 1.615253 1.364123 1.720902 1.412814 1.341593 1.218970 1.357650 1.292018 1.491829 1.598355 1.797426 1.567148 1.647823 2.311691 1.880678 1.992237 2.115213 2.041290 1.618874 2.086008 1.356953 1.646532 1.768033 1.736116 2.273621 1.983609 1.659862 1.422666 1.935472 2.415583 2.017141 2.144911 2.158192 1.566126 1.156372 1.528769 1.098985 1.298216 1.467627 1.657683 1.410734 1.544433 1.492412 1.177951 1.527266 1.274054 1.423233 1.366068 1.632920 1.738441 1.270532 1.645674 1.234126 1.656816 1.374526 1.517728 1.517980 1.287113 1.437571 1.639065 1.795075 1.562708 1.532378 1.504465 1.421329 1.185763 1.598757 1.371722 1.292021 1.821674 1.575973 1.270300 1.320502 1.539877 1.542246 1.514206 1.565157 1.480168 1.393329 1.486838 1.728214 1.734334 1.887189 1.518641 1.696419 1.728146 1.790185 1.899271 1.733100 1.801299 1.889769 2.186315 2.022441 1.816382 1.883822 1.623074 1.905704 1.760782 2.178125 1.644833 1.741411 1.561649 2.025064 2.647758 1.983222 1.964593 2.224527 2.146220 2.272438 2.047197 2.288483 2.152925 2.234643 2.456688 1.847448 1.923787 2.192444 2.010124 2.535561 2.036677 2.132873 2.483648 2.313399 2.727948 2.061755 2.288854 2.185300 2.342315 2.764107 2.260310 2.223353 2.428937 2.449892 2.607680 1.920505 2.251642 2.058015 2.121379 2.315479 2.603099 2.242913 2.777444 2.378570 2.509348 2.640965 2.568944 2.564757 2.564827 2.713564 2.633276 2.620347 2.789534 2.687211 2.532976 2.861436 2.856614 2.899181 2.767174 2.831375 2.932939 2.768909 2.933662 2.897307 2.885108 2.817032 2.892845 2.851955 2.794935 2.851460 2.889197 2.777549 2.603553 2.822663 2.866529 2.694662 2.667432 2.820584 2.767445 2.737862 2.732209 2.929517 2.903156 2.833334 2.783870 2.942903 3.032282 2.787799 2.935799 3.004966 3.027214 3.233334 2.989607 3.288831 3.116967 3.909005 2.949970 4.116800 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0.90200 0.92397 0.16193 0.18142 0.20803 0.50730 0.21362 0.51097 0.26198 0.51017 0.26879 0.50859 0.23202 0.51069 0.27248 0.51122 0.27282 0.49966 0.20482 0.51343 0.22393 0.51316 0.21859 0.51043 0.22136 0.51622 0.25852 0.51631 0.25717 0.51220 0.23714 0.51014 0.25164 0.51574 0.25744 0.51622 0.25701 0.50661 0.27156 0.50845 0.26398 0.50839 0.24353 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 44 45 O O O O N N N 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 H H H H -0.267095 -0.268087 -0.264682 -0.230860 -0.247505 -0.067249 0.021871 -0.084750 -0.403972 -0.077451 0.148987 0.186094 0.357956 0.179072 0.242409 -0.700905 -0.066480 -0.366400 -0.361912 -0.366844 -0.244497 -0.244291 -0.311444 -0.261459 -0.243343 -0.662853 0.279081 0.227047 0.221048 0.259385 0.216836 0.215955 0.295515 0.262643 0.268249 0.268205 0.225261 0.226519 0.250661 0.238218 0.226825 0.226778 0.221823 0.227567 0.248075 0.00000 -1.46032876e+00 4.41431618e-01 -5.00368806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7118 1.1220 -1.2718 4.0809 -130.6332 -148.0605 -152.7921 1.0140 -3.1722 3.3477 13.1954 -4.2319 -8.9636 1.0140 -3.1722 3.3477 -54.1376 -88.4243 54.2759 9.2059 63.8775 28.0783 -3.3817 9.3035 50.2564 3.2471 -6409.3024 -5804.1264 -822.9935 -20.7929 -221.5377 -255.5667 121.2655 -60.5180 164.1703 -1850.7574 -1302.4361 -1124.1913 178.2163 -13.8341 4.3635 0 -1199.0480969 5.95E-9 2.307E-5 9.8104737,-3.1462918,-6.6641819,0.7538952,-2.3584857,2.488945 C01 [X(C19H19N3O4)] -1.4603288 0.4414316 -0.5003688 @ -0.000014663 -0.000018940 -0.000027973 0.000001024 0.000009776 0.000015586 0.000008548 0.000013045 -0.000008385 0.000038205 0.000007329 0.000097813 0.000015798 0.000011546 -0.000007325 0.000020500 0.000037370 -0.000006903 -0.000021740 0.000005176 -0.000013291 -0.000060050 -0.000040726 -0.000028462 0.000025972 0.000024796 0.000022176 0.000022744 0.000040493 -0.000000983 0.000022735 -0.000025779 0.000063283 -0.000072082 -0.000032842 -0.000001555 0.000031156 -0.000044562 -0.000002713 0.000025461 -0.000022388 0.000021120 -0.000020661 -0.000032789 -0.000132112 -0.000003552 -0.000014570 0.000025699 -0.000006885 0.000019634 -0.000017622 -0.000015154 0.000025114 0.000000805 -0.000021316 0.000005149 0.000002721 0.000001782 0.000009609 -0.000000936 -0.000007854 -0.000010342 0.000010613 0.000011892 0.000003866 0.000000580 0.000012863 -0.000020958 0.000011002 0.000002439 -0.000003754 0.000019818 0.000007421 0.000014878 -0.000009880 -0.000018525 -0.000043317 -0.000006421 -0.000005581 0.000012552 -0.000010453 0.000003786 0.000001616 -0.000008691 -0.000002622 0.000007194 0.000004168 0.000004122 0.000001536 0.000009949 0.000011753 0.000006154 0.000009934 0.000002763 -0.000009771 -0.000014800 0.000003451 -0.000000863 0.000001728 -0.000007397 -0.000009590 0.000001035 -0.000000306 -0.000004122 -0.000004208 -0.000009924 0.000013660 -0.000007580 -0.000005792 0.000005660 0.000003162 0.000012713 0.000004964 -0.000000978 -0.000002565 0.000011309 -0.000006747 -0.000002992 -0.000007081 -0.000006413 -0.000004105 0.000006230 -0.000010565 0.000004021 0.000010659 0.000001853 0.000004170 0.000004959 -0.000000048 0.000009510 0.000010738 0.000018467 -0.000001063 0.000017380 -0.000006471 334.2209999999998 AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000210530 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 0 1 AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31233.inp" -scrdir="/scratch/" chk=000210530-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 000210530 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 16 16 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 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 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| 0.000130 0.000033 0.064280 0.021377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.162176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.6979575346 298 700 298 93 93 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 45 45 45 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 0 0 334.2209999999998 AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662152 0.000000 4.832362 7.786824 0.000000 2.789439 2.337562 6.189824 0.000000 4.112387 6.282079 2.351920 5.154062 0.000000 2.343420 3.997669 4.165705 3.374009 2.405064 0.000000 5.996731 6.798938 4.993006 6.384706 2.828480 3.674137 0.000000 1.477310 2.385155 6.120214 2.490847 4.973680 2.710298 6.256370 0.000000 2.420712 3.024578 7.230691 3.498818 6.347532 4.173334 7.724159 1.542563 0.000000 2.396757 5.587097 2.450934 4.089994 2.467542 2.481462 5.115583 3.746959 4.803808 0.000000 1.384568 4.279035 3.673350 3.167458 2.730488 1.365743 4.784843 2.456990 3.710078 1.421782 0.000000 3.711168 6.559730 1.265914 5.095890 1.488962 2.907213 4.316493 4.918356 6.107166 1.450286 2.461377 0.000000 2.867195 6.271524 2.986938 4.573830 3.847251 3.834295 6.576146 4.330745 5.018846 1.486720 2.553824 2.533734 0.000000 3.568799 5.119679 3.646410 4.392918 1.409952 1.342521 2.461161 4.051617 5.509281 2.831546 2.323722 2.534834 4.315274 0.000000 2.451669 1.390757 6.559643 1.248951 5.299317 3.117416 6.326215 1.537214 2.563125 4.302859 3.086552 5.366341 4.907252 4.320463 0.000000 2.961713 3.733480 7.556841 3.591751 7.055315 5.094519 8.744167 2.590478 1.542516 5.132937 4.328346 6.552392 4.937454 6.409050 3.093431 0.000000 5.504540 7.465488 2.719980 6.373397 1.393035 3.664898 2.439778 6.317588 7.712265 3.742349 4.123150 2.470877 4.996347 2.428291 6.567327 8.446304 0.000000 4.113619 7.645101 2.948405 5.995854 4.494556 4.961836 7.307933 5.587960 6.132755 2.531746 3.762544 3.037832 1.423379 5.240196 6.296058 6.012406 5.415138 0.000000 2.877133 5.872015 4.257765 4.022476 4.909174 4.406731 7.480767 4.156720 4.615117 2.529364 3.093005 3.742608 1.425230 5.136416 4.500346 4.135589 6.119406 2.448031 0.000000 4.778989 5.517948 4.774892 5.201152 2.424432 2.435911 1.339166 4.934393 6.403300 4.273400 3.669514 3.820130 5.756625 1.443627 5.037180 7.449027 2.749690 6.652401 6.541922 0.000000 5.042503 8.501242 4.192979 6.783535 5.881676 6.234470 8.702260 6.469832 6.767375 3.826629 4.956885 4.410477 2.462589 6.607100 7.144321 6.359669 6.770424 1.410900 2.823004 8.031152 0.000000 4.103994 6.957155 5.190310 5.126997 6.200324 5.804029 8.844648 5.291718 5.442408 3.823855 4.472437 4.917759 2.462635 6.523827 5.632605 4.640149 7.340103 2.822321 1.409714 7.938422 2.442196 0.000000 6.276890 7.663003 4.104260 6.877969 2.400998 4.126527 1.395124 6.833245 8.285600 4.867825 4.937356 3.748293 6.224475 2.784289 6.977821 9.169416 1.384327 6.743217 7.270544 2.330034 8.115663 8.553667 0.000000 4.906887 1.499774 8.643927 2.787711 7.114780 5.033358 7.383324 3.791193 4.391678 6.587799 5.383661 7.462177 7.251281 5.979553 2.459643 4.797013 8.189690 8.665274 6.730645 6.211996 9.480795 7.757945 8.284677 0.000000 5.046913 8.208231 5.174704 6.425431 6.620067 6.596775 9.396678 6.351975 6.472206 4.338832 5.252245 5.197580 2.852246 7.164352 6.869750 5.762223 7.631151 2.451233 2.451666 8.604033 1.413737 1.415034 8.936082 9.086906 0.000000 5.564637 2.492563 9.533736 3.361791 8.261338 6.191829 8.805125 4.504459 4.686732 7.376960 6.274848 8.400923 7.775726 7.231338 3.226752 4.655496 9.402849 9.171390 6.997129 7.617695 9.794045 7.802203 9.621622 1.530348 9.188405 0.000000 2.122457 2.570654 6.236464 3.205110 4.772959 2.414848 5.660777 1.103830 2.194205 4.043127 2.652314 4.994882 4.892742 3.670787 2.152605 3.541945 6.033029 6.073746 4.983079 4.332368 7.089956 6.188889 6.377277 4.016630 7.147616 4.984540 0.000000 2.632648 3.978345 7.161205 4.409188 6.391053 4.367486 7.850744 2.147159 1.105808 4.826891 3.845721 6.092716 4.999760 5.640532 3.490623 2.182876 7.735046 5.928156 4.800426 6.569002 6.554797 5.568743 8.349243 5.408932 6.401668 5.774475 2.480320 0.000000 3.368631 2.722082 8.163857 3.903593 7.065425 4.754216 8.108305 2.146225 1.105757 5.756416 4.547959 6.993254 6.081205 6.072486 2.807750 2.192286 8.391214 7.221096 5.664134 6.772301 7.872693 6.486528 8.821305 4.029402 7.552787 4.279460 2.471801 1.782853 0.000000 2.634407 4.393853 6.813209 3.679415 6.619501 4.942243 8.604761 2.851596 2.191816 4.467055 3.933903 5.915948 4.031795 6.181821 3.448434 1.103125 8.005028 5.029462 3.159113 7.367863 5.286318 3.568958 8.864805 5.447834 4.660541 5.379106 3.860133 2.542680 3.109724 0.000000 3.942215 4.540831 8.475427 4.652831 8.054241 6.093987 9.740599 3.536437 2.185584 6.080332 5.324890 7.509941 5.768757 7.413844 4.103924 1.104481 9.446636 6.706797 4.944872 8.438283 6.903693 5.224458 10.177252 5.557334 6.235076 5.235295 4.364818 2.512578 2.537975 1.788601 0.000000 3.406166 3.332786 7.898776 3.099398 7.316952 5.331144 8.887188 2.887052 2.204857 5.496019 4.663664 6.880121 5.343516 6.623653 2.797849 1.105955 8.685827 6.528251 4.385194 7.595798 6.869219 4.890825 9.357396 4.110710 6.157035 3.743658 3.889325 3.112929 2.553762 1.788222 1.785280 0.000000 6.067700 8.330309 2.275102 7.042962 2.099499 4.502551 3.456827 7.046275 8.378132 4.002462 4.702889 2.569910 5.025215 3.380944 7.333046 8.991778 1.092258 5.186788 6.222718 3.840513 6.463458 7.313512 2.206711 9.057115 7.428020 10.195736 6.860338 8.355788 9.140134 8.436987 9.974612 9.258179 0.000000 4.620492 8.171484 2.417446 6.634918 4.172441 5.046762 6.934170 6.075830 6.723475 2.744416 4.030472 2.774510 2.180058 5.092491 6.862910 6.802846 4.903939 1.092809 3.439878 6.427670 2.172323 3.914890 6.244048 9.233394 3.438855 9.875000 6.388375 6.424557 7.783332 5.881379 7.506200 7.368667 4.561233 0.000000 2.446491 4.918904 4.754949 2.985948 4.932861 4.027805 7.253687 3.482563 4.026299 2.740380 2.843460 4.023369 2.182911 4.900410 3.558243 3.526568 6.203104 3.440943 1.094165 6.222274 3.917076 2.172716 7.218895 5.688045 3.440980 5.923012 4.401106 4.444606 4.992055 2.716378 4.456512 3.570861 6.465574 4.346642 0.000000 4.886968 4.942465 5.747823 5.068150 3.405766 2.656576 2.095536 4.708670 6.132777 4.900128 4.014822 4.698433 6.355699 2.172718 4.726393 7.286541 3.843571 7.361156 6.992137 1.094014 8.710126 8.400679 3.328395 5.595604 9.177025 7.067024 3.975377 6.361528 6.329293 7.368722 8.240361 7.385961 4.933985 7.225381 6.541029 0.000000 6.030127 9.550851 4.648152 7.866203 6.549238 7.117862 9.359253 7.461955 7.720551 4.701453 5.886916 5.080064 3.450679 7.388224 8.201937 7.336475 7.300841 2.171358 3.918750 8.782643 1.095763 3.437761 8.666162 10.557906 2.179853 10.883530 8.025572 7.416050 8.825280 6.263814 7.810323 7.896638 6.867834 2.494529 5.012809 9.515828 0.000000 4.595919 6.984227 6.183751 5.173719 7.052545 6.439302 9.593641 5.574139 5.557716 4.698089 5.152429 5.849864 3.451275 7.255958 5.738063 4.496968 8.221239 3.918158 2.170448 8.631820 3.437519 1.095965 9.384975 7.657353 2.180913 7.489766 6.570810 5.814614 6.522696 3.495699 4.983315 4.582237 8.244937 5.010602 2.494558 9.008227 4.347103 0.000000 7.358365 8.693679 4.761306 7.906403 3.397905 5.217916 2.120393 7.923451 9.375226 5.849105 6.009508 4.627511 7.146555 3.875906 8.040420 10.257739 2.157749 7.552581 8.226909 3.301984 8.896489 9.469505 1.091883 9.252106 9.778176 10.604749 7.450419 9.424209 9.901407 9.937426 11.266086 10.438023 2.579432 6.972560 8.216860 4.204667 9.368795 10.318653 0.000000 4.915100 2.122721 8.109698 2.468968 6.592348 4.756928 6.833853 4.053225 4.929601 6.238392 5.151581 6.980371 6.956788 5.541388 2.579115 5.271544 7.584557 8.377676 6.484247 5.749758 9.232755 7.560015 7.668308 1.104005 8.880624 2.190795 4.300659 5.928386 4.774084 5.737204 6.151815 4.569995 8.424394 8.920405 5.440838 5.234905 10.309270 7.502730 8.597228 0.000000 5.646203 2.056460 9.327043 3.773703 7.605256 5.504666 7.494023 4.415820 4.989395 7.331956 6.054926 8.117819 8.114884 6.364663 3.277548 5.594305 8.600849 9.516356 7.697294 6.369841 10.398505 8.770102 8.532104 1.101351 10.072739 2.198355 4.394995 5.926806 4.449055 6.325354 6.277575 4.994497 9.537566 10.013679 6.682373 5.600404 11.461820 8.709365 9.458815 1.810175 0.000000 6.035332 9.081563 6.161790 7.310107 7.701032 7.675689 10.485082 7.277975 7.254662 5.434799 6.325052 6.265512 3.948225 8.259697 7.771699 6.396693 8.680317 3.444770 3.444780 9.698915 2.182657 2.183612 9.998948 9.920697 1.095980 9.897435 8.114494 7.172611 8.311246 5.305176 6.734227 6.769626 8.426327 4.344134 4.345741 10.265641 2.515988 2.516655 10.819279 9.741580 10.930085 0.000000 6.574497 3.446082 10.305489 4.173605 9.001923 7.037733 9.373796 5.555776 5.792340 8.251521 7.190421 9.200466 8.665671 7.979679 4.203057 5.715457 10.068692 10.069225 7.863690 8.259366 10.681174 8.639117 10.214041 2.167653 10.042019 1.105730 5.991451 6.879331 5.362865 6.407642 6.262987 4.755883 10.864897 10.776272 6.774318 7.683519 11.775680 8.274167 11.150049 2.554401 2.538412 10.726601 0.000000 5.822202 2.726701 10.126768 4.037563 8.852839 6.645491 9.410218 4.626457 4.480887 7.858739 6.694601 8.964547 8.209121 7.774362 3.624618 4.470301 10.045240 9.569597 7.418260 8.171915 10.149779 8.161644 10.270299 2.184035 9.521437 1.103713 5.067530 5.519816 3.872670 5.354800 4.847996 3.637228 10.855888 10.281184 6.386571 7.561692 11.222848 7.823318 11.278819 3.108112 2.552504 10.194192 1.789354 0.000000 5.166563 2.802453 9.049318 2.896937 8.020393 6.065968 8.895000 4.329252 4.473864 6.889735 5.928512 7.980302 7.115747 7.133445 3.050129 4.133664 9.204783 8.488174 6.206585 7.704321 9.006749 6.905515 9.571039 2.182239 8.309412 1.102950 5.021448 5.578678 4.295163 4.718761 4.757923 3.111076 9.909718 9.265755 5.129918 7.296653 10.097652 6.516901 10.569843 2.514876 3.111531 8.969150 1.787720 1.797112 0.000000 C19H19N3O4 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 0 0 334.2209999999998 AuxInfo=1/0/N:16,26,9,24,25,21,22,18,19,23,17,20,13,8,14,10,11,12,15,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1/rA:45OOO1O1NN2N2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;;s1s6s10;s3s5s10;s10;s5s6;s2s4s8;s9;s5;s13;s13;s7s14;s18;s19;s7s17;s2;s21s22;s24;s8;s9;s9;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2171497 0.1748341 0.1064716 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= 18915 NPrTT= 97623 LenC2= 16010 LenP2D= 49299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1198.53963359273 -1198.51654211983 0.023091472898 -1198.61792679588 -0.101384676050 -1196.12687866408 2.491048131805 -1198.52565477773 -2.398776113655 -1198.82698534208 -0.301330564345 -1198.91143988579 -0.084454543714 -1198.97281081357 -0.061370927775 -1199.04442362343 -0.071612809866 -1199.04649366435 -0.002070040922 -1199.04752368061 -0.001030016259 -1199.04767961140 -0.000155930785 -1199.04770769220 -0.000028080803 -1199.04771854399 -0.000010851787 -1199.04803799294 -0.000319448955 -1199.04804333532 -0.000005342376 -1199.04803958945 0.000003745865 -1199.04804565474 -0.000006065289 -1199.04804590779 -0.000000253048 -1199.04804591787 -0.000000010079 -1199.04804591907 -0.000000001202 -1199.04804591919 -0.000000000120 -1199.04804591924 -0.000000000046 -1199.04804592 23 1.193426012884e+03 -7.390252592648e+03 2.701080576311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 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= 730000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.33D+03 2.52D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.40D+02 3.48D+00. 135 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 2.29D+00 1.20D-01. 135 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.06D-03 2.98D-03. 98 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.96D-07 5.53D-05. 18 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 4.39D-11 4.61D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 8.48D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 658 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.582 -18.622 370.389 -8.898 -8.358 141.742 591.136 -38.152 755.654 -49.104 -34.089 260.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8550.900S 2017-11-10T19:27:23.000+01:00 -18.81664 -18.81323 -18.77312 -18.74910 -14.10386 -14.03730 -14.02254 -10.03872 -10.02087 -10.02018 -10.01721 -9.98209 -9.97925 -9.97132 -9.96648 -9.96394 -9.93760 -9.91769 -9.91355 -9.90316 -9.90145 -9.89920 -9.89865 -9.89761 -9.89716 -9.88753 -1.02173 -1.00230 -0.98071 -0.94216 -0.93762 -0.88844 -0.86120 -0.77845 -0.75484 -0.73132 -0.72920 -0.70691 -0.67944 -0.66744 -0.65559 -0.63472 -0.63095 -0.60830 -0.58932 -0.55873 -0.54774 -0.54483 -0.52928 -0.51564 -0.50208 -0.49359 -0.47479 -0.46720 -0.46197 -0.44724 -0.44083 -0.43685 -0.43115 -0.42297 -0.41111 -0.40766 -0.39505 -0.39145 -0.38850 -0.38410 -0.37320 -0.37070 -0.36610 -0.36521 -0.36118 -0.35911 -0.34899 -0.34210 -0.33438 -0.32616 -0.32109 -0.31385 -0.30869 -0.30722 -0.30499 -0.29939 -0.29417 -0.29221 -0.26758 -0.26053 -0.24755 -0.23702 -0.23266 -0.23094 -0.22941 -0.21595 -0.19251 -0.12037 -0.08989 -0.05794 -0.04183 -0.03410 -0.02746 0.02006 0.02867 0.05731 0.07220 0.07710 0.08131 0.08661 0.09386 0.09529 0.10684 0.10964 0.11285 0.11727 0.12316 0.12710 0.13020 0.13699 0.14122 0.14551 0.15199 0.15306 0.15794 0.15940 0.16394 0.16587 0.17056 0.17460 0.17956 0.18593 0.18849 0.18951 0.19510 0.19887 0.20236 0.20632 0.21437 0.22089 0.22716 0.22997 0.23799 0.24347 0.24880 0.25172 0.25684 0.26244 0.26437 0.27174 0.27689 0.28513 0.28710 0.29152 0.29476 0.30315 0.30466 0.30801 0.31376 0.31538 0.32027 0.32443 0.33018 0.33601 0.33984 0.34763 0.35343 0.35442 0.36198 0.36488 0.36853 0.37264 0.37854 0.38443 0.38690 0.39617 0.39830 0.40496 0.41274 0.41517 0.41808 0.41970 0.43337 0.43759 0.44101 0.44365 0.45124 0.45967 0.46749 0.47146 0.47722 0.49312 0.50175 0.50994 0.51496 0.52418 0.52818 0.53699 0.54318 0.54629 0.55944 0.56983 0.58337 0.58783 0.59818 0.61082 0.62936 0.63918 0.64247 0.65656 0.66519 0.67549 0.69825 0.70353 0.70977 0.72109 0.74637 0.75096 0.76114 0.78741 0.79856 0.81143 0.81856 0.82764 0.83944 0.84701 0.85793 0.87851 0.88829 0.89480 0.91408 0.91745 0.92557 0.93570 0.95010 0.95776 0.96464 0.97402 0.98102 0.99177 0.99267 1.00111 1.02762 1.03216 1.03792 1.06092 1.06837 1.07362 1.07582 1.09923 1.11419 1.12607 1.13273 1.13778 1.14452 1.16342 1.17793 1.18607 1.20790 1.21918 1.23324 1.25417 1.29130 1.29410 1.31304 1.35187 1.36599 1.37690 1.42189 1.49197 1.51442 1.53308 1.70711 1.71357 1.75574 1.87409 22.28096 22.36451 22.37580 22.39737 22.46702 22.47861 22.55725 22.56450 22.58200 22.58855 22.60146 22.60278 22.60648 22.62316 22.65292 22.67617 22.69126 22.73953 22.78847 31.42576 31.49410 31.55616 41.50373 41.54670 41.55413 41.59298 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 44 45 O O O O N N N 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 H H H H -0.267190 -0.268084 -0.264735 -0.230862 -0.247647 -0.067321 0.021840 -0.084540 -0.403972 -0.077471 0.149031 0.186255 0.357932 0.179230 0.242348 -0.700920 -0.066446 -0.366361 -0.361848 -0.366890 -0.244517 -0.244268 -0.311442 -0.261453 -0.243344 -0.662908 0.279057 0.227049 0.221027 0.259368 0.216831 0.215960 0.295489 0.262620 0.268197 0.268227 0.225270 0.226504 0.250661 0.238232 0.226815 0.226777 0.221832 0.227578 0.248088 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 O O O O N N N C C C C C C C C C C C C C C C C C C C -0.267190 -0.268084 -0.264735 -0.230862 -0.247647 -0.067321 0.021840 0.194518 0.044104 -0.077471 0.149031 0.186255 0.357932 0.179230 0.242348 -0.008760 0.229043 -0.103741 -0.093651 -0.098663 -0.019248 -0.017764 -0.060780 0.203594 -0.016567 0.034591 0.00000 -1.46636795e+00 -4.78390970e-01 4.45732876e-01 2.90582331e+02 -1.86216861e+01 3.70389123e+02 -8.89812872e+00 -8.35782266e+00 1.41741994e+02 -1.9942 -1.1036 -0.0007 -0.0006 0.0005 5.8817 13.2427 28.8822 37.7965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0600 28.8544 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