Gaussian 09 GINC-KIMIK2123 CBGUSER 000036348 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20809999999983 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:38ON2N2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s3s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s3s4s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15866.inp" -scrdir="/scratch/" chk=000036348.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036348 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 10 7 10 11 22 22 35 36 22 37 38 7 8 9 12 13 14 15 11 23 24 16 25 17 26 18 27 19 28 20 29 20 30 21 31 21 32 33 34 1.3622 1.3611 1.3677 1.3139 1.4745 1.2918 1.375 1.0142 1.0141 1.3773 1.0143 1.0137 1.369 1.4342 1.4363 1.3991 1.3989 1.3949 1.3947 1.4708 1.097 1.0969 1.395 1.0823 1.395 1.0876 1.3949 1.0875 1.3949 1.0875 1.3948 1.0861 1.3949 1.0862 1.3948 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 11 22 22 35 22 22 37 1 1 7 2 2 6 6 6 12 7 7 14 1 1 2 3 3 3 10 10 23 8 8 16 8 8 17 9 9 18 9 9 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 10 22 35 36 36 37 38 38 7 8 8 6 9 9 12 13 13 14 15 15 2 11 11 10 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 4 5 5 103.5303 102.8643 116.3264 121.0849 121.5386 117.3765 120.986 122.293 116.7206 107.6993 115.8359 136.4648 110.4766 123.8289 125.6945 120.3304 120.2592 119.4104 119.9985 120.0044 119.9971 115.4295 116.0029 128.5675 110.7418 110.0279 110.1419 109.455 108.2576 108.1575 120.2952 122.5378 117.134 120.2967 121.3213 118.3805 120.004 120.9076 119.0885 120.0031 120.9299 119.0669 119.9973 120.0385 119.9625 119.9972 120.0181 119.9846 119.9983 120.0058 119.9958 119.9979 120.0007 120.0014 120.0032 119.9994 119.9973 119.9996 120.0036 119.9967 119.8958 128.2888 111.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 10 10 7 7 22 22 22 11 11 35 35 36 36 37 37 38 38 1 1 8 8 1 1 7 7 2 2 6 6 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 1 1 1 2 2 2 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 10 10 7 7 10 10 11 11 11 22 22 22 22 22 22 22 22 22 22 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 2 11 6 9 1 11 10 23 24 4 5 3 5 3 5 3 4 3 4 2 9 2 9 12 13 12 13 14 15 14 15 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 3 23 24 3 23 24 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 17 33 17 33 16 33 16 33 19 34 19 34 18 34 18 34 -0.002 179.9816 -0.0053 -179.9763 -0.0108 -179.9856 0.01 179.9766 -176.5205 62.3403 -56.8029 179.9923 -0.0142 -0.0314 179.9742 -179.9447 0.0608 179.9642 -0.0419 -0.2884 179.7055 0.0082 179.9824 -179.9704 0.0038 -149.9725 30.0705 30.0048 -149.9522 -90.031 89.954 89.9981 -90.0169 -179.9468 2.2044 0.0106 -177.8382 179.9581 0.4177 0.0007 -179.5396 179.995 -0.008 0.0101 -179.993 -179.9866 -0.1204 -0.0017 179.8646 -90.0202 31.4571 149.1383 90.0133 -148.5094 -30.8282 -0.01 -179.5374 177.9523 -1.5751 -0.0127 -179.9135 179.541 -0.3597 -0.0145 179.9928 179.9885 -0.0042 -0.0023 179.9857 -179.8711 0.1169 -0.002 -179.9042 179.5257 -0.3764 0.0133 179.9155 179.9141 -0.1837 0.0105 179.9986 -179.9968 -0.0087 -0.0021 -179.9902 -179.9901 0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11443 LenP2D= 36190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 85 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00253 0.00530 0.00847 0.01226 0.01475 0.01823 0.01863 0.01963 0.02013 0.02070 0.02115 0.02129 0.02138 0.02148 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02164 0.02174 0.02189 0.02207 0.02321 0.02356 0.02657 0.02824 0.03428 0.03817 0.04543 0.06503 0.07717 0.11003 0.12700 0.13873 0.14516 0.15113 0.15460 0.15930 0.15999 0.16000 0.16001 0.16006 0.16013 0.16027 0.16041 0.16154 0.16179 0.16999 0.21207 0.21990 0.22017 0.22034 0.22208 0.22513 0.23528 0.23638 0.24102 0.24741 0.25243 0.25877 0.26453 0.27711 0.29047 0.33201 0.33917 0.34053 0.34177 0.35121 0.35171 0.35201 0.35263 0.35265 0.35268 0.35272 0.35282 0.35441 0.36215 0.37065 0.37287 0.39020 0.40356 0.41374 0.42191 0.42250 0.42456 0.42836 0.45272 0.45389 0.45596 0.46055 0.46213 0.46396 0.46498 0.46550 0.46564 0.46875 0.47764 0.49374 0.50595 0.51760 0.57733 0.64240 0.66351 0.67087 RFO step: Lambda=-1.03160971D-07. 1 2 0.00070998 0.00000041 0.00000033 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.69465 2.66431 2.69602 2.50107 2.79034 2.48432 2.65025 1.92576 1.92598 2.65449 1.92295 1.91872 2.64728 2.76946 2.78771 2.69003 2.69152 2.68772 2.68815 2.83132 2.11282 2.09726 2.66430 2.06835 2.66418 2.06839 2.66605 2.06895 2.66489 2.06811 2.67443 2.07061 2.67356 2.07060 2.67396 2.07104 2.67366 2.07091 2.07038 2.07071 1.83655 1.85662 2.07186 2.00041 2.08283 2.05350 2.10038 2.09549 2.06320 1.86503 2.01085 2.40600 1.89972 2.07802 2.30433 2.12026 2.08925 2.07299 2.13934 2.07230 2.07065 1.96652 2.06549 2.25093 1.93028 1.96780 1.95139 1.89147 1.84075 1.87646 2.10179 2.09063 2.09057 2.10345 2.07747 2.10226 2.10364 2.09284 2.08638 2.10633 2.06728 2.10950 2.10242 2.08560 2.09511 2.10068 2.08764 2.09487 2.10180 2.08654 2.09477 2.09957 2.08916 2.09445 2.08486 2.09871 2.09958 2.08406 2.09865 2.10042 2.08084 2.22370 1.97851 -0.01471 3.08188 0.00010 -3.11987 -0.02350 3.07331 0.01425 3.13137 2.74378 0.62298 -1.49374 -2.97120 0.15168 0.06997 -3.05543 -2.50402 0.65376 -2.70093 0.42287 0.20237 -2.95702 0.02359 -3.06530 -3.05732 0.13698 -2.60476 0.49646 0.47264 -2.70934 -2.63659 0.45876 0.44794 -2.73990 3.12061 0.00047 0.01904 -3.10111 -3.11914 0.02092 -0.01683 3.12322 3.11906 0.00478 0.02367 -3.09061 -3.12363 0.00491 -0.02644 3.10210 -1.06882 1.09645 3.10170 2.09843 -2.01948 -0.01424 -0.00725 -3.13670 3.11289 -0.01656 0.00279 -3.13760 -3.13724 0.00555 -0.00457 -3.13348 3.10982 -0.01910 0.01007 -3.13646 -3.11816 0.01850 -0.00705 -3.14093 3.12234 -0.01154 0.00926 -3.14004 -3.13353 0.00035 -0.01221 3.14111 3.11665 -0.01322 0.00947 3.13933 -3.12717 0.00268 0.00008 -0.00007 -0.00006 -0.00001 -0.00007 0.00002 -0.00006 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 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-0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00011 0.00012 0.00014 0.00011 0.00004 0.00014 0.00027 0.00012 -0.00019 -0.00030 0.00008 0.00010 0.00000 -0.00012 0.00043 -0.00016 -0.00063 0.00048 0.00000 0.00099 0.00152 -0.00035 0.00017 -0.00026 -0.00008 -0.00020 -0.00002 -0.00014 -0.00019 -0.00020 -0.00025 0.00043 0.00043 0.00024 0.00024 -0.00013 -0.00010 -0.00008 -0.00005 0.00010 0.00007 0.00005 0.00003 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00073 0.00084 0.00067 0.00084 0.00096 0.00079 0.00004 0.00005 0.00001 0.00003 0.00001 0.00003 0.00004 0.00006 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 -0.00005 -0.00002 0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00002 2.69489 2.66400 2.69575 2.50108 2.79004 2.48438 2.65002 1.92579 1.92603 2.65445 1.92296 1.91872 2.64723 2.76948 2.78763 2.69000 2.69151 2.68770 2.68806 2.83146 2.11282 2.09734 2.66427 2.06832 2.66415 2.06837 2.66602 2.06894 2.66486 2.06813 2.67435 2.07060 2.67353 2.07059 2.67393 2.07103 2.67362 2.07092 2.07038 2.07070 1.83659 1.85668 2.07207 2.00040 2.08280 2.05324 2.10071 2.09512 2.06297 1.86489 2.01077 2.40621 1.89978 2.07807 2.30420 2.12029 2.08924 2.07297 2.13940 2.07224 2.07064 1.96651 2.06567 2.25076 1.93038 1.96790 1.95147 1.89135 1.84059 1.87643 2.10181 2.09067 2.09051 2.10346 2.07749 2.10224 2.10365 2.09287 2.08634 2.10634 2.06727 2.10950 2.10242 2.08557 2.09512 2.10068 2.08762 2.09488 2.10179 2.08653 2.09479 2.09957 2.08914 2.09447 2.08486 2.09871 2.09959 2.08405 2.09866 2.10042 2.08084 2.22359 1.97863 -0.01457 3.08200 0.00014 -3.11974 -0.02323 3.07342 0.01406 3.13107 2.74387 0.62308 -1.49374 -2.97132 0.15211 0.06981 -3.05607 -2.50355 0.65376 -2.69994 0.42439 0.20201 -2.95685 0.02333 -3.06538 -3.05752 0.13695 -2.60490 0.49627 0.47244 -2.70958 -2.63616 0.45918 0.44817 -2.73967 3.12049 0.00038 0.01896 -3.10115 -3.11904 0.02099 -0.01678 3.12325 3.11910 0.00480 0.02371 -3.09059 -3.12364 0.00492 -0.02644 3.10212 -1.06809 1.09729 3.10237 2.09928 -2.01853 -0.01345 -0.00721 -3.13665 3.11291 -0.01654 0.00281 -3.13757 -3.13720 0.00560 -0.00460 -3.13349 3.10980 -0.01909 0.01002 -3.13646 -3.11822 0.01848 -0.00702 -3.14093 3.12235 -0.01155 0.00922 -3.14007 -3.13360 0.00030 -0.01222 3.14113 3.11661 -0.01323 0.00952 3.13935 -3.12716 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.003465 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414147e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 10 7 10 11 22 22 35 36 22 37 38 7 8 9 12 13 14 15 11 23 24 16 25 17 26 18 27 19 28 20 29 20 30 21 31 21 32 33 34 1.4259 1.4099 1.4267 1.3235 1.4766 1.3146 1.4025 1.0191 1.0192 1.4047 1.0176 1.0153 1.4009 1.4655 1.4752 1.4235 1.4243 1.4223 1.4225 1.4983 1.1181 1.1098 1.4099 1.0945 1.4098 1.0945 1.4108 1.0948 1.4102 1.0944 1.4152 1.0957 1.4148 1.0957 1.415 1.0959 1.4148 1.0959 1.0956 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 11 22 22 35 22 22 37 1 1 7 2 2 6 6 6 12 7 7 14 1 1 2 3 3 3 10 10 23 8 8 16 8 8 17 9 9 18 9 9 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 3 3 4 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 10 22 35 36 36 37 38 38 7 8 8 6 9 9 12 13 13 14 15 15 2 11 11 10 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 4 5 5 105.2267 106.3766 118.7091 114.6151 119.3376 117.6571 120.3432 120.0626 118.2128 106.8586 115.213 137.8535 108.8459 119.0619 132.0282 121.4817 119.705 118.7737 122.5751 118.7339 118.6394 112.6735 118.3436 128.9689 110.597 112.7466 111.8066 108.3733 105.4669 107.5134 120.4237 119.7842 119.7807 120.519 119.0302 120.4507 120.5299 119.9111 119.5407 120.6837 118.4466 120.8655 120.4597 119.4959 120.0407 120.3599 119.6128 120.0273 120.4242 119.5502 120.0216 120.2963 119.6999 120.0032 119.4539 120.2474 120.2972 119.4076 120.2437 120.3452 119.2234 127.4089 113.3602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 10 10 7 7 22 22 22 11 11 35 35 36 36 37 37 38 38 1 1 8 8 1 1 7 7 2 2 6 6 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 1 1 1 2 2 2 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 10 10 7 7 10 10 11 11 11 22 22 22 22 22 22 22 22 22 22 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 2 11 6 9 1 11 10 23 24 4 5 3 5 3 5 3 4 3 4 2 9 2 9 12 13 12 13 14 15 14 15 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 3 23 24 3 23 24 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 17 33 17 33 16 33 16 33 19 34 19 34 18 34 18 -0.8428 176.5789 0.0058 -178.7556 -1.3467 176.0875 0.8165 179.4144 157.2073 35.694 -85.5851 -170.2371 8.6905 4.0087 -175.0634 -143.4699 37.458 -154.7517 24.2288 11.5947 -169.4248 1.3515 -175.6289 -175.1713 7.8483 -149.2415 28.4449 27.08 -155.2336 -151.0655 26.2848 25.6649 -156.9849 178.798 0.0271 1.0907 -177.6803 -178.7135 1.1985 -0.9644 178.9476 178.709 0.2738 1.3564 -177.0789 -178.9708 0.2816 -1.5149 177.7375 -61.2386 62.8221 177.7142 120.2314 -115.7079 -0.8158 -0.4153 -179.7198 178.3557 -0.9489 0.1601 -179.7714 -179.7507 0.3179 -0.2616 -179.5352 178.1794 -1.0942 0.5768 -179.7059 -178.6574 1.0599 -0.4037 -179.962 178.897 -0.6612 0.5308 -179.9112 -179.538 0.02 -0.6995 179.9723 178.5706 -0.7575 0.5426 179.8701 -179.1738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20809999999983 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:38ON2N2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s3s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s3s4s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261612 0.000000 3.179039 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2.501249 5.828148 8.051564 7.882116 2.627886 1.475195 3.479828 0.000000 1.409891 1.323509 2.445749 4.730338 4.323663 2.253253 2.202686 3.615080 3.588120 0.000000 2.497672 2.547680 1.476587 3.692736 2.888625 3.672641 3.679358 4.919067 5.002594 1.498271 0.000000 3.709666 4.588993 6.678007 8.447590 8.536087 2.520533 3.297278 1.423505 3.581220 4.724544 6.100902 0.000000 2.847739 4.704510 5.355667 6.631450 7.161645 2.499020 3.850976 1.424292 4.788747 4.218902 5.266435 2.450886 0.000000 4.531617 3.770400 6.803026 8.890416 8.990204 3.221190 2.541335 3.545654 1.422281 4.701132 6.161946 3.317784 4.775700 0.000000 4.699587 2.907912 6.406504 8.712473 8.271275 3.823488 2.493469 4.800790 1.422509 4.192775 5.411831 4.819960 6.133353 2.446598 0.000000 4.851219 5.971696 7.773013 9.338884 9.562649 3.808491 4.692179 2.459021 4.907696 6.001472 7.310728 1.409888 2.823331 4.408983 6.134637 0.000000 4.230918 6.061153 6.674867 7.739952 8.361853 3.795155 5.096257 2.460818 5.846104 5.613436 6.632225 2.825712 1.409822 5.587826 7.210508 2.444110 0.000000 5.920071 4.920897 8.083313 10.193050 10.261107 4.618132 3.827069 4.868359 2.460064 5.980476 7.405422 4.398977 6.085018 1.410815 2.821106 5.296612 6.760423 0.000000 6.049634 4.297829 7.753925 10.039364 9.638814 5.056279 3.796198 5.844619 2.461613 5.590834 6.795475 5.616993 7.198284 2.824234 1.410201 6.797896 8.150793 2.443368 0.000000 5.069481 6.604079 7.780682 9.035420 9.494751 4.313395 5.445459 2.848197 5.902253 6.382027 7.547997 2.452288 2.450609 5.440211 7.218385 1.415247 1.414787 6.424102 7.983449 0.000000 6.571972 5.142250 8.510957 10.723661 10.561189 5.385733 4.324297 5.879212 2.849879 6.361185 7.687241 5.446164 7.184742 2.452442 2.450205 6.439391 7.961492 1.415000 1.414842 7.640894 0.000000 4.081562 4.776064 1.314646 1.402452 1.404697 5.436333 5.758414 6.398970 7.116257 3.636255 2.402822 7.753899 6.236885 8.101459 7.658131 8.768154 7.464187 9.392024 9.013706 8.650565 9.809034 0.000000 2.795260 3.214138 2.169568 3.961305 2.658153 4.037220 4.216018 5.135614 5.574902 2.133285 1.118057 6.255634 5.425953 6.756012 5.965037 7.395421 6.709718 8.016887 7.363662 7.601608 8.288987 2.629671 0.000000 3.377218 2.626950 2.151633 4.241452 3.181559 4.333990 3.987404 5.698795 5.111189 2.088877 1.109822 6.781495 6.205489 6.375750 5.236915 8.069235 7.592905 7.496458 6.557514 8.432185 7.584336 2.925842 1.796821 0.000000 4.056271 4.396606 6.996155 8.951997 8.845334 2.748937 3.062088 2.184542 2.991442 4.803422 6.236037 1.094522 3.445012 2.759674 4.060051 2.172252 3.919912 3.690780 4.740190 3.441145 4.590432 8.132279 6.408656 6.765672 0.000000 2.523597 4.593754 4.539448 5.608628 6.317619 2.700309 4.034621 2.177078 5.169315 3.867117 4.687316 3.440007 1.094546 5.327001 6.467138 3.917833 2.179386 6.691171 7.628990 3.444515 7.732900 5.328586 4.882615 5.690517 4.346611 0.000000 4.323500 4.109546 6.722250 8.651045 8.971413 2.978159 2.778099 2.937081 2.185072 4.785110 6.255254 2.741406 3.997739 1.094839 3.442163 3.684166 4.694147 2.170759 3.918608 4.568246 3.439930 7.991613 6.836418 6.637125 2.516948 4.604294 0.000000 4.603307 2.552100 5.967903 8.302089 7.621994 4.024319 2.673611 5.194872 2.168951 3.828185 4.843888 5.385459 6.479277 3.431887 1.094396 6.754897 7.653637 3.915177 2.184008 7.779992 3.446844 7.150936 5.345496 4.512296 4.680476 6.690180 4.338751 0.000000 5.811263 6.719894 8.773780 10.404125 10.545839 4.688060 5.391739 3.447854 5.367817 6.879358 8.224460 2.170165 3.918977 4.737709 6.473139 1.095717 3.438998 5.375813 6.950685 2.180858 6.467865 9.790177 8.287377 8.924456 2.493058 5.013437 4.119209 7.161059 0.000000 4.874868 6.861053 6.983592 7.725693 8.542978 4.668901 6.008305 3.450172 6.836753 6.270808 7.130340 3.921414 2.171367 6.585233 8.211082 3.439031 1.095715 7.761138 9.178897 2.180297 8.987198 7.630481 7.178254 8.148717 5.015564 2.505988 5.654443 8.620400 4.347700 0.000000 6.657424 5.880184 8.884094 10.902155 11.124997 5.309999 4.709911 5.313933 3.448923 6.859809 8.304652 4.708674 6.407538 2.171774 3.916919 5.355387 6.894823 1.095946 3.438488 6.432888 2.180619 10.189421 8.924410 8.459869 4.105929 7.081046 2.491189 5.010829 5.313264 7.855061 0.000000 6.861690 4.936714 8.348133 10.648578 10.088249 5.977623 4.665454 6.842926 3.450967 6.248946 7.319872 6.620960 8.206811 3.920085 2.172785 7.805867 9.186713 3.438398 1.095881 9.016951 2.180226 9.564820 7.859808 6.937087 5.705747 8.604357 5.014371 2.514706 7.918366 10.217999 4.347234 0.000000 6.133471 7.699114 8.785115 9.915615 10.437325 5.408978 6.528726 3.943795 6.920163 7.463060 8.597221 3.444635 3.443685 6.359879 8.221375 2.182978 2.183096 7.233503 8.911446 1.095600 8.475901 9.602342 8.614260 9.502138 4.344735 4.351023 5.466465 8.817236 2.515697 2.515812 7.122507 9.943310 0.000000 7.666604 6.207645 9.568987 11.774073 11.613694 6.467030 5.420015 6.892783 3.945650 7.443284 8.747988 6.359158 8.182945 3.445138 3.444015 7.241955 8.883573 2.182859 2.183804 8.469524 1.095774 10.866513 9.354467 8.598498 5.480828 8.765241 4.343279 4.355523 7.150677 9.907291 2.515282 2.516434 9.237998 0.000000 4.761513 5.778614 2.479653 1.019069 3.253429 5.961423 6.472504 6.663840 7.768215 4.702205 3.938049 8.085836 6.176057 8.474548 8.535418 8.928254 7.249740 9.768733 9.822612 8.569572 10.391345 2.048402 4.381691 4.556732 8.644848 5.127662 8.151556 8.243285 10.006293 7.198608 10.405265 10.498648 9.430687 11.429635 0.000000 5.927103 6.723668 3.195940 1.019187 2.584372 7.243950 7.643258 8.057190 8.962987 5.628405 4.476562 9.463907 7.641023 9.829806 9.553977 10.356018 8.726642 11.108720 10.866740 10.035350 11.592239 2.099108 4.697422 4.869894 9.955093 6.609160 9.618256 9.091114 11.421692 8.669806 11.829645 11.426262 10.900274 12.629595 1.743977 0.000000 5.624030 6.378473 3.302249 2.547856 1.017584 7.037365 7.411721 7.911598 8.801064 5.218448 3.832135 9.201257 7.686797 9.879413 9.232703 10.143690 8.796475 11.177105 10.610935 9.971788 11.517144 2.110178 3.461254 4.183661 9.575303 6.803826 9.806344 8.591272 11.138712 8.874046 12.020283 11.071504 10.860907 12.577904 3.538772 2.532485 0.000000 4.856109 5.102923 2.723903 3.279059 1.015345 6.174487 6.285640 7.258576 7.587060 4.113060 2.642475 8.455980 7.348948 8.791470 7.831713 9.553478 8.591322 10.014067 9.184533 9.623290 10.198410 2.105480 2.255525 2.703119 8.649853 6.613062 8.884220 7.089931 10.483202 8.882901 10.935663 9.554242 10.597613 11.234133 4.115162 3.545776 1.744502 0.000000 0.3361312 0.1665685 0.1170193 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= 237 238 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11358 LenP2D= 35753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.70D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -949.997480111693 -950.070424315442 -0.072944203750 -950.284674868745 -0.214250553303 -950.281330296634 0.003344572111 -950.346498385986 -0.065168089352 -950.350433178958 -0.003934792972 -950.350835095356 -0.000401916398 -950.350859020139 -0.000023924783 -950.350870964243 -0.000011944104 -950.350903721750 -0.000032757507 -950.350903957821 -0.000000236071 -950.350904113087 -0.000000155266 -950.350904236046 -0.000000122959 -950.350904244375 -0.000000008329 -950.350904244708 -0.000000000333 -950.350904244735 -0.000000000026 -950.350904244770 -0.000000000036 -950.350904245 17 9.473781206833e+02 -5.482554271619e+03 1.950859341114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34883683e+00 -4.63979982e-01 -4.06284996e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019401087 -0.019235630 -0.001593352 0.019550155 0.014403809 -0.004661204 -0.023894718 -0.001642251 0.004349411 0.016745290 -0.000761409 0.023091590 0.011140507 0.000538965 -0.025506200 -0.027790107 -0.014670403 0.004598719 -0.024588162 -0.005256919 0.002172194 -0.004003606 0.007271019 0.000629105 -0.004634275 0.006729007 0.002159371 0.049993639 0.013047083 -0.009441843 0.013352304 0.004109329 0.005207925 -0.015042006 0.001207942 -0.005255730 0.009278765 -0.012004446 0.006031882 0.000371793 0.001505958 0.012291193 -0.004549752 0.002979715 -0.011335854 -0.007030528 0.001510803 -0.001697124 0.004469953 -0.006605272 0.002702153 -0.003049519 0.002929247 0.010118779 -0.006181251 0.003129105 -0.008998255 -0.010120406 -0.011410276 0.001961871 -0.010985480 0.007141266 0.002201511 0.007359040 -0.000244435 0.009101885 -0.001150784 -0.008168654 -0.007725230 -0.000775333 0.008139552 -0.007632896 0.002120144 0.008800409 -0.001325877 0.005450107 0.003175863 -0.000030057 0.004930709 -0.002690916 0.002215188 0.003943356 -0.002414090 -0.004321746 -0.005990394 0.001167072 -0.001949908 0.002381641 -0.005424951 0.002501805 -0.001723715 0.001718828 0.006179550 -0.003795367 0.001934556 -0.005269406 -0.004407349 -0.005282627 0.000813312 -0.005714371 0.003764180 0.001017729 -0.005661229 0.000226498 -0.002240620 0.001228264 0.000047764 0.000576686 0.001806301 0.000276826 -0.001590192 -0.002434703 0.000057484 0.000653635 0.049993639 0.009751314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.382847532663 -950.382866259140 -0.000018726476 -950.382866165162 0.000000093978 -950.382866344330 -0.000000179168 -950.382866369261 -0.000000024931 -950.382866374263 -0.000000005002 -950.382866374597 -0.000000000334 -950.382866374578 0.000000000019 -950.382866374592 -0.000000000014 -950.382866375 9 9.457321727260e+02 -5.417528546882e+03 1.919312742751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824021 -14.016482 -14.004065 -13.995857 -13.961362 -9.998447 -9.980293 -9.961848 -9.936105 -9.935886 -9.925820 -9.915312 -9.907677 -9.907415 -9.907179 -9.906887 -9.905306 -9.901240 -9.900904 -9.899898 -9.899805 -9.895833 -1.025301 -0.892553 -0.842834 -0.796981 -0.793887 -0.781435 -0.770303 -0.724660 -0.685576 -0.676298 -0.670842 -0.667520 -0.627614 -0.579178 -0.558764 -0.550187 -0.540754 -0.536670 -0.517395 -0.503896 -0.493603 -0.485990 -0.475338 -0.454409 -0.431465 -0.428414 -0.425155 -0.414486 -0.402146 -0.396467 -0.392533 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13244 0.85918 0.96017 0.90604 1.04254 1.16478 1.20196 0.22681 0.31998 0.43527 1.15983 0.83020 0.89143 0.77216 0.90414 1.12385 0.87988 -0.03248 0.29384 0.29374 1.15970 0.83047 0.87486 0.72312 0.92553 0.96588 1.04660 0.07020 0.26672 0.24195 1.15913 0.83131 0.82454 0.73920 0.96983 1.18476 0.98192 0.17006 0.51974 0.25183 1.15907 0.83143 0.81879 0.71885 1.05684 1.10960 0.98466 0.34413 0.39785 0.24117 1.17438 0.81374 0.76215 0.41192 0.72473 0.95034 0.87040 -0.03690 -0.05562 0.22449 1.17431 0.81385 0.75310 0.46006 0.87374 0.88890 0.83572 -0.05382 0.02331 0.25457 1.17433 0.81384 0.75194 0.46911 0.91221 0.88377 0.81830 -0.15504 -0.07146 0.11168 1.17435 0.81382 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0.000018250 -0.000006436 0.000009082 -0.000001630 0.000004597 0.000002623 0.000004099 0.000021880 -0.000010067 -0.000010661 -0.000014156 0.000010720 0.000007865 -0.000014273 0.000007955 -0.000005962 0.000002360 -0.000003997 0.000005171 0.000003413 -0.000007130 -0.000002099 -0.000012925 0.000007689 -0.000002997 0.000021188 -0.000010647 0.000008046 -0.000005045 -0.000003837 0.000008229 -0.000076008 0.000048061 -0.000007446 -0.000003102 0.000000729 0.000003701 0.000025356 -0.000011227 -0.000004177 -0.000010530 0.000001641 -0.000009289 -0.000005746 0.000000386 -0.000007078 0.000006653 0.000003769 0.000008448 0.000000333 -0.000006645 -0.000000359 0.000003360 -0.000002173 -0.000002042 0.000004873 0.000000745 0.000003107 0.000001414 -0.000002819 0.000005749 0.000001268 -0.000002916 -0.000002245 0.000003511 -0.000000676 0.000003788 0.000000620 -0.000003402 0.000000104 0.000007307 0.000033335 0.000028192 -0.000000724 0.000029669 0.000001154 -0.000006274 -0.000041739 -0.000011031 -0.000007996 0.000002715 276.20809999999983 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:38ON2N2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s3s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s3s4s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000036348 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.20809999999983 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:38ON2N2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s3s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s3s4s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17789.inp" -scrdir="/scratch/" chk=000036348-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 000036348 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000123 0.000039 0.128735 0.028052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.574144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.1007577407 252 592 252 77 77 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 38 38 38 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 0 276.20809999999983 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:38ON2N2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s3s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s3s4s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275538 0.000000 3.003353 3.539000 0.000000 4.937590 5.865485 2.344235 0.000000 4.881942 5.431781 2.438274 2.345700 0.000000 1.425946 2.299791 4.267923 6.249643 6.265017 0.000000 2.270335 1.426671 4.495612 6.708149 6.525555 1.400880 0.000000 2.441624 3.758839 5.342664 7.039341 7.252959 1.465533 2.674812 0.000000 3.727826 2.501249 5.828148 8.051564 7.882116 2.627886 1.475195 3.479828 0.000000 1.409891 1.323509 2.445749 4.730338 4.323663 2.253254 2.202687 3.615080 3.588120 0.000000 2.497672 2.547680 1.476587 3.692736 2.888625 3.672641 3.679358 4.919067 5.002594 1.498270 0.000000 3.709665 4.588992 6.678007 8.447590 8.536087 2.520532 3.297277 1.423505 3.581220 4.724544 6.100902 0.000000 2.847739 4.704510 5.355666 6.631450 7.161645 2.499019 3.850975 1.424291 4.788746 4.218902 5.266434 2.450886 0.000000 4.531617 3.770400 6.803026 8.890416 8.990204 3.221190 2.541335 3.545655 1.422281 4.701133 6.161946 3.317784 4.775700 0.000000 4.699587 2.907913 6.406505 8.712473 8.271275 3.823488 2.493469 4.800790 1.422509 4.192776 5.411831 4.819960 6.133353 2.446598 0.000000 4.851219 5.971697 7.773013 9.338884 9.562650 3.808491 4.692179 2.459022 4.907696 6.001472 7.310727 1.409889 2.823332 4.408983 6.134638 0.000000 4.230919 6.061153 6.674867 7.739952 8.361854 3.795155 5.096257 2.460818 5.846104 5.613436 6.632225 2.825712 1.409823 5.587826 7.210508 2.444111 0.000000 5.920071 4.920897 8.083313 10.193050 10.261108 4.618132 3.827069 4.868359 2.460064 5.980476 7.405422 4.398977 6.085018 1.410816 2.821106 5.296613 6.760423 0.000000 6.049633 4.297829 7.753925 10.039364 9.638814 5.056279 3.796198 5.844619 2.461613 5.590834 6.795475 5.616993 7.198283 2.824234 1.410201 6.797896 8.150793 2.443368 0.000000 5.069481 6.604080 7.780683 9.035420 9.494752 4.313395 5.445459 2.848198 5.902253 6.382027 7.547997 2.452289 2.450610 5.440211 7.218386 1.415247 1.414788 6.424102 7.983449 0.000000 6.571971 5.142250 8.510957 10.723661 10.561189 5.385732 4.324297 5.879212 2.849879 6.361185 7.687241 5.446164 7.184741 2.452442 2.450204 6.439391 7.961492 1.414999 1.414843 7.640894 0.000000 4.081563 4.776064 1.314646 1.402452 1.404697 5.436334 5.758414 6.398970 7.116257 3.636255 2.402822 7.753899 6.236885 8.101460 7.658132 8.768154 7.464188 9.392025 9.013706 8.650566 9.809034 0.000000 2.795261 3.214138 2.169569 3.961305 2.658153 4.037221 4.216018 5.135614 5.574902 2.133285 1.118057 6.255634 5.425952 6.756012 5.965038 7.395421 6.709718 8.016888 7.363662 7.601609 8.288987 2.629671 0.000000 3.377218 2.626951 2.151632 4.241451 3.181558 4.333990 3.987404 5.698795 5.111189 2.088876 1.109822 6.781494 6.205488 6.375751 5.236916 8.069235 7.592905 7.496459 6.557515 8.432185 7.584336 2.925842 1.796821 0.000000 4.056271 4.396606 6.996155 8.951997 8.845334 2.748937 3.062087 2.184542 2.991442 4.803423 6.236037 1.094522 3.445012 2.759674 4.060051 2.172252 3.919912 3.690780 4.740191 3.441145 4.590432 8.132280 6.408656 6.765672 0.000000 2.523597 4.593754 4.539448 5.608628 6.317619 2.700309 4.034620 2.177077 5.169314 3.867117 4.687315 3.440007 1.094546 5.327001 6.467138 3.917833 2.179386 6.691171 7.628990 3.444515 7.732900 5.328586 4.882615 5.690517 4.346611 0.000000 4.323500 4.109546 6.722251 8.651045 8.971414 2.978158 2.778099 2.937082 2.185071 4.785110 6.255254 2.741406 3.997739 1.094839 3.442163 3.684166 4.694147 2.170759 3.918608 4.568247 3.439929 7.991613 6.836419 6.637125 2.516948 4.604294 0.000000 4.603306 2.552100 5.967903 8.302089 7.621994 4.024318 2.673610 5.194872 2.168951 3.828185 4.843887 5.385458 6.479276 3.431887 1.094396 6.754897 7.653637 3.915176 2.184007 7.779992 3.446844 7.150936 5.345496 4.512297 4.680476 6.690180 4.338750 0.000000 5.811262 6.719894 8.773780 10.404125 10.545839 4.688059 5.391738 3.447854 5.367817 6.879358 8.224459 2.170165 3.918976 4.737708 6.473139 1.095717 3.438998 5.375813 6.950685 2.180858 6.467865 9.790177 8.287377 8.924455 2.493058 5.013437 4.119209 7.161058 0.000000 4.874868 6.861053 6.983593 7.725694 8.542979 4.668901 6.008305 3.450172 6.836753 6.270809 7.130340 3.921413 2.171367 6.585233 8.211082 3.439030 1.095714 7.761138 9.178897 2.180297 8.987197 7.630482 7.178254 8.148717 5.015564 2.505988 5.654443 8.620400 4.347699 0.000000 6.657424 5.880184 8.884094 10.902155 11.124997 5.309998 4.709911 5.313933 3.448923 6.859809 8.304651 4.708674 6.407538 2.171774 3.916918 5.355388 6.894823 1.095946 3.438488 6.432888 2.180618 10.189421 8.924410 8.459869 4.105929 7.081046 2.491188 5.010829 5.313265 7.855061 0.000000 6.861689 4.936713 8.348132 10.648577 10.088249 5.977623 4.665454 6.842926 3.450967 6.248946 7.319871 6.620959 8.206811 3.920085 2.172784 7.805867 9.186713 3.438398 1.095881 9.016951 2.180226 9.564820 7.859808 6.937088 5.705747 8.604357 5.014370 2.514706 7.918366 10.217999 4.347234 0.000000 6.133471 7.699114 8.785115 9.915616 10.437325 5.408978 6.528725 3.943795 6.920162 7.463060 8.597221 3.444635 3.443686 6.359879 8.221375 2.182978 2.183097 7.233503 8.911446 1.095600 8.475901 9.602342 8.614260 9.502138 4.344734 4.351023 5.466465 8.817236 2.515697 2.515812 7.122507 9.943310 0.000000 7.666603 6.207644 9.568987 11.774073 11.613694 6.467029 5.420015 6.892783 3.945650 7.443285 8.747987 6.359158 8.182944 3.445138 3.444014 7.241955 8.883573 2.182859 2.183804 8.469524 1.095774 10.866513 9.354467 8.598498 5.480828 8.765241 4.343278 4.355523 7.150677 9.907291 2.515282 2.516434 9.237997 0.000000 4.761514 5.778614 2.479653 1.019069 3.253430 5.961424 6.472504 6.663840 7.768215 4.702205 3.938050 8.085836 6.176057 8.474548 8.535418 8.928254 7.249740 9.768733 9.822612 8.569573 10.391344 2.048402 4.381691 4.556731 8.644848 5.127663 8.151557 8.243285 10.006293 7.198609 10.405265 10.498648 9.430688 11.429635 0.000000 5.927103 6.723668 3.195940 1.019186 2.584373 7.243950 7.643258 8.057190 8.962986 5.628405 4.476562 9.463907 7.641023 9.829806 9.553977 10.356018 8.726642 11.108720 10.866740 10.035350 11.592239 2.099108 4.697422 4.869893 9.955093 6.609160 9.618256 9.091114 11.421692 8.669807 11.829645 11.426261 10.900274 12.629595 1.743976 0.000000 5.624031 6.378473 3.302249 2.547856 1.017584 7.037365 7.411721 7.911598 8.801064 5.218448 3.832135 9.201257 7.686797 9.879413 9.232703 10.143690 8.796475 11.177106 10.610935 9.971788 11.517144 2.110177 3.461254 4.183661 9.575303 6.803826 9.806344 8.591273 11.138712 8.874046 12.020284 11.071504 10.860907 12.577904 3.538772 2.532485 0.000000 4.856109 5.102922 2.723903 3.279059 1.015344 6.174487 6.285640 7.258575 7.587060 4.113059 2.642474 8.455980 7.348947 8.791469 7.831713 9.553478 8.591322 10.014067 9.184532 9.623289 10.198410 2.105480 2.255524 2.703118 8.649853 6.613062 8.884219 7.089931 10.483201 8.882901 10.935663 9.554241 10.597613 11.234132 4.115161 3.545776 1.744502 0.000000 C17H16N4O 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 0 276.20809999999983 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,11,9,8,10,7,6,22,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:38ON2N2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s7;s1s2;s3s10;s8;s8;s9;s9;s12;s13;s14;s15;s16s17;s18s19;s3s4s5;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361312 0.1665685 0.1170193 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= 13530 NPrTT= 69888 LenC2= 11358 LenP2D= 35753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.70D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -950.055696739292 -950.108476696859 -0.052779957568 -950.310990259293 -0.202513562434 -950.312916519653 -0.001926260360 -950.379406180130 -0.066489660478 -950.382434370836 -0.003028190706 -950.382825023229 -0.000390652393 -950.382856602659 -0.000031579430 -950.382876040838 -0.000019438179 -950.382868461439 0.000007579399 -950.382872875587 -0.000004414148 -950.382871605366 0.000001270221 -950.382873228526 -0.000001623160 -950.382873245865 -0.000000017339 -950.382873246798 -0.000000000933 -950.382873246879 -0.000000000081 -950.382873246943 -0.000000000064 -950.382873247 17 9.457320483155e+02 -5.417528305497e+03 1.919312626194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.27D+02 1.54D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.62D+02 2.53D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.92D-01 6.59D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 6.56D-04 2.22D-03. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.23D-07 2.71D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 8.67D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.18D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.536 -15.816 275.693 4.380 21.178 122.888 517.694 -36.791 541.534 12.558 61.089 213.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4256.600S Fri May 5 03:33:40 2017 -18.82402 -14.01648 -14.00407 -13.99586 -13.96136 -9.99845 -9.98030 -9.96185 -9.93611 -9.93589 -9.92582 -9.91531 -9.90768 -9.90742 -9.90718 -9.90689 -9.90530 -9.90124 -9.90091 -9.89990 -9.89981 -9.89584 -1.02530 -0.89255 -0.84284 -0.79698 -0.79389 -0.78144 -0.77031 -0.72466 -0.68558 -0.67630 -0.67084 -0.66752 -0.62761 -0.57918 -0.55876 -0.55019 -0.54075 -0.53667 -0.51740 -0.50390 -0.49360 -0.48599 -0.47534 -0.45442 -0.43147 -0.42842 -0.42516 -0.41449 -0.40215 -0.39647 -0.39253 -0.38902 -0.38193 -0.37538 -0.37168 -0.36620 -0.36200 -0.33941 -0.32930 -0.32415 -0.32355 -0.31097 -0.30241 -0.29893 -0.29301 -0.27665 -0.25475 -0.22899 -0.22765 -0.22557 -0.22321 -0.21850 -0.19666 -0.18677 -0.18014 -0.07315 -0.03901 -0.03355 -0.02752 -0.01670 0.01111 0.03992 0.04284 0.07261 0.08212 0.09868 0.10332 0.10402 0.10892 0.11843 0.12614 0.12926 0.13116 0.13814 0.14230 0.14386 0.14708 0.14900 0.15115 0.16616 0.16920 0.17050 0.17877 0.18845 0.20197 0.20574 0.21115 0.21630 0.21816 0.22848 0.23165 0.24386 0.25459 0.26105 0.26726 0.27460 0.27983 0.28308 0.28696 0.28926 0.29438 0.29998 0.30374 0.32219 0.32729 0.33520 0.33696 0.34273 0.34610 0.35447 0.35736 0.36273 0.36998 0.37594 0.37699 0.38067 0.38260 0.38991 0.39200 0.39537 0.40143 0.40206 0.40524 0.41806 0.42197 0.42709 0.43197 0.43403 0.44269 0.44509 0.45095 0.45394 0.46463 0.47230 0.48278 0.48826 0.49172 0.50335 0.50896 0.51337 0.52153 0.52684 0.54112 0.55002 0.57076 0.57142 0.58009 0.59199 0.60092 0.61081 0.62166 0.63152 0.64384 0.64786 0.65490 0.67384 0.68580 0.69756 0.70056 0.70910 0.71867 0.72888 0.73988 0.76512 0.77952 0.79037 0.81106 0.82301 0.84710 0.88086 0.90213 0.90908 0.91272 0.92222 0.92241 0.92518 0.94291 0.94542 0.96142 0.97811 0.98845 0.99323 1.00301 1.02001 1.04354 1.06615 1.08105 1.08474 1.11547 1.12838 1.13422 1.14843 1.18259 1.19490 1.20594 1.24260 1.25640 1.29535 1.32265 1.33874 1.34699 1.35144 1.41525 1.46378 1.47988 1.49856 1.50226 1.75845 22.30262 22.38977 22.42570 22.45687 22.49304 22.55164 22.56487 22.58204 22.60516 22.64131 22.65450 22.68328 22.69361 22.69991 22.75969 22.77906 22.78850 31.41776 31.48580 31.54871 31.55586 41.52456 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 O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249164 -0.116555 -0.105009 -0.632321 -0.662404 0.160431 -0.023725 0.291322 0.321869 0.212873 -0.550724 -0.395326 -0.378094 -0.398825 -0.385982 -0.235549 -0.234991 -0.240288 -0.240469 -0.246595 -0.248224 0.230602 0.198286 0.245037 0.264324 0.262648 0.258003 0.265314 0.229517 0.227327 0.226548 0.224920 0.229417 0.227108 0.323123 0.294989 0.314423 0.336162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N C C C C C C C C C C C C C C C C C -0.249164 -0.116555 -0.105009 -0.014209 -0.011818 0.160431 -0.023725 0.291322 0.321869 0.212873 -0.107402 -0.131002 -0.115445 -0.140822 -0.120668 -0.006032 -0.007664 -0.013740 -0.015549 -0.017179 -0.021117 0.230602 0.00000 -1.41249934e+00 4.34768474e-01 -4.83514308e-01 2.95535996e+02 -1.58159235e+01 2.75692548e+02 4.37986085e+00 2.11779226e+01 1.22888071e+02 -2.8643 -0.0006 -0.0004 -0.0002 5.3116 5.6681 17.9033 20.7291 33.3526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6756 20.5964 33.3045 45.1263 49.8274 79.6471 100.5725 120.5742 133.2170 185.8020 202.8403 233.0339 246.5694 258.6921 290.0502 348.4006 362.9059 380.2595 399.7956 401.7736 408.6041 413.6265 422.3147 471.0975 493.1393 525.8353 539.4237 568.8672 572.3163 614.4823 616.4297 651.3432 665.6654 677.7386 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