Gaussian 09 GINC-KIMIK2019 CBGUSER 000037057 EM64L-G09RevD.01 4-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 316.2255999999998 0 1 AuxInfo=1/0/N:25,22,23,24,20,21,12,18,19,16,17,9,10,15,11,6,8,7,13,14,4,5,2,1,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1/rA:41OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s4;s9s10;s2s5;s1s3s7;s13;s11;s11;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s9;s10;s5;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29375.inp" -scrdir="/scratch/" chk=000037057.chk nprocshared=4 mem=7GB #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 000037057 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 14 41 13 14 6 11 26 8 13 29 7 9 8 14 10 12 27 12 28 16 17 30 15 18 19 20 31 21 32 23 33 24 34 22 35 22 36 37 25 38 25 39 40 1.3587 0.9809 1.2418 1.2314 1.4131 1.4065 1.0159 1.4166 1.4019 1.015 1.3949 1.395 1.3854 1.4612 1.386 1.3948 1.0864 1.3948 1.0787 1.3969 1.3969 1.0863 1.4541 1.395 1.3948 1.3948 1.0872 1.3949 1.0867 1.3948 1.0869 1.395 1.086 1.3948 1.086 1.3949 1.0862 1.086 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 11 8 8 13 4 4 7 6 6 8 5 5 7 6 6 12 8 8 12 4 4 16 9 9 10 2 2 5 1 1 3 13 13 18 11 11 20 11 11 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 11 26 26 13 29 29 7 9 9 8 14 14 7 10 10 12 27 27 12 28 28 16 17 17 10 30 30 5 15 15 3 7 7 18 19 19 20 31 31 21 32 32 23 33 33 24 34 34 22 35 35 22 36 36 21 37 37 25 38 38 25 39 39 24 40 40 111.8752 132.5465 113.8305 113.5727 128.5117 114.0051 117.4279 121.0178 118.9811 120.0011 119.3366 119.9658 120.6975 120.4596 118.2106 121.3298 120.0004 121.758 118.2236 119.3306 125.6744 114.9949 120.1438 120.1386 119.7175 120.0014 119.9234 120.0743 125.0166 119.082 115.8907 122.6262 112.2153 125.1585 119.9961 120.0037 120.0002 120.1454 120.592 119.2626 120.1327 121.5252 118.3259 120.0015 121.1816 118.8162 119.9978 122.7252 117.2328 120.0006 120.0077 119.9917 120.0084 120.0172 119.9735 119.9953 120.0046 120.0 119.9974 120.0144 119.9882 119.9952 120.0482 119.9542 120.0079 119.9957 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 11 11 26 26 6 6 26 26 13 13 29 29 8 8 29 29 4 4 9 9 4 4 7 7 6 6 14 14 6 6 8 8 5 5 7 7 6 6 27 27 8 8 28 28 4 4 17 17 4 4 16 16 2 2 5 5 13 13 19 19 13 13 18 18 11 11 31 31 11 11 32 32 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 38 38 19 19 39 39 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 14 14 6 6 6 6 11 11 11 11 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 3 7 7 9 7 9 16 17 16 17 7 10 7 10 2 15 2 15 8 14 8 14 12 27 12 27 5 10 5 10 1 3 1 3 12 28 12 28 10 30 10 30 9 30 9 30 20 31 20 31 21 32 21 32 18 19 18 19 23 33 23 33 24 34 24 34 22 35 22 35 22 36 22 36 25 38 25 38 25 39 25 39 21 37 21 37 20 37 20 37 24 40 24 40 23 40 23 40 -0.0709 179.9775 -149.9623 30.055 32.8397 -147.143 -150.0532 29.9606 27.1503 -152.8359 179.9377 -0.0109 -2.8681 177.1832 0.0114 -178.7826 -177.1008 4.1052 -179.9866 0.0774 -0.0041 -179.9401 179.9787 1.5493 -0.0041 -178.4335 -179.9442 0.0028 -0.0088 179.9382 89.9394 -90.0108 -89.9957 90.0542 179.9549 -0.1553 0.0068 179.8966 0.0137 -179.6469 178.4981 -1.1625 -0.015 179.6451 -179.9162 -0.2561 -179.9694 0.0652 0.0169 -179.9485 179.9725 1.4628 -0.0137 -178.5235 28.1618 -151.8676 -152.9684 27.0022 179.989 0.3043 0.0184 -179.6664 -179.9837 2.5049 -0.0131 -177.5245 -0.0138 179.9897 179.952 -0.0445 0.0075 -179.6629 178.5644 -1.106 -0.0123 -179.9551 179.6799 -0.2629 0.0017 -179.4404 177.6472 -1.7949 0.0076 179.9208 -179.9959 -0.0827 -0.0044 -179.9177 179.6662 -0.2471 0.001 179.8898 179.9437 -0.1675 0.0044 -179.8845 179.447 -0.4418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13304 LenP2D= 41479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.17D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00715 0.01185 0.01371 0.01474 0.01615 0.01637 0.01785 0.01899 0.01940 0.01964 0.02050 0.02078 0.02122 0.02134 0.02144 0.02146 0.02153 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02164 0.02171 0.02189 0.02210 0.02286 0.02578 0.03330 0.04285 0.05675 0.13775 0.15759 0.15910 0.15959 0.15996 0.15997 0.15999 0.15999 0.16000 0.16001 0.16002 0.16019 0.16058 0.16092 0.16238 0.16526 0.21401 0.21895 0.21992 0.22005 0.22026 0.22563 0.23041 0.23354 0.23527 0.23670 0.24453 0.24518 0.25019 0.25268 0.26246 0.27744 0.30201 0.34157 0.35139 0.35179 0.35205 0.35243 0.35257 0.35263 0.35270 0.35273 0.35278 0.35305 0.35356 0.35920 0.36142 0.37772 0.38143 0.40565 0.41953 0.42145 0.42217 0.42354 0.42630 0.43203 0.43608 0.44326 0.44978 0.45217 0.45734 0.45885 0.46202 0.46306 0.46347 0.46423 0.46478 0.46488 0.46739 0.47340 0.47404 0.48472 0.50953 0.53568 0.56048 0.74284 0.82521 0.87505 1.21558 RFO step: Lambda=-1.06492283D-07. 1 2 3 0.00147372 0.00000124 0.00000000 0.00000070 0.00000003 0.00000003 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 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 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 2.68694 1.87736 2.40068 2.40772 2.62858 2.68872 1.95926 2.67003 2.64576 1.94603 2.76418 2.69297 2.75806 2.75922 2.67099 2.64405 2.06245 2.66685 2.05895 2.68731 2.68727 2.07062 2.85316 2.68161 2.68483 2.66488 2.07145 2.66637 2.06739 2.66363 2.06886 2.66864 2.07195 2.67320 2.07052 2.67280 2.07089 2.06930 2.67456 2.07001 2.67231 2.07040 2.07048 1.87998 2.24401 1.99289 2.04530 2.24728 1.99562 2.04004 2.09444 2.10779 2.08045 2.06907 2.04890 2.16508 2.08494 2.10224 2.09600 2.09938 2.08394 2.09876 2.08967 2.07400 2.11919 2.05325 2.14988 2.07753 2.13111 2.07915 2.07285 2.17248 2.11048 2.00015 2.02715 2.03657 2.21946 2.04294 2.15996 2.07972 2.10239 2.08088 2.09987 2.09526 2.09613 2.09105 2.10347 2.06049 2.11919 2.09861 2.11036 2.07350 2.10203 2.08517 2.09595 2.10862 2.08042 2.09400 2.08028 2.10148 2.10139 2.09607 2.09199 2.09512 2.09857 2.09044 2.09412 2.08975 2.09758 2.09582 -0.03045 3.11101 -2.92766 0.24840 0.16467 -2.94246 -2.58252 0.63623 0.60960 -2.45484 -3.10310 0.03477 0.01342 -3.13190 0.08737 -3.06705 -3.02861 0.10015 3.13605 -0.02257 -0.03947 3.08510 3.13137 0.04015 0.02397 -3.06725 -3.12023 0.02507 0.03960 -3.09828 3.04911 -0.09263 -0.11052 3.03092 -3.13256 -0.01824 0.00529 3.11960 0.00725 -3.12150 3.09804 -0.03071 -0.02223 3.10656 -3.13582 -0.00702 -3.07941 0.07173 -0.01167 3.13947 3.08515 -0.01485 0.02173 -3.07827 0.34123 -2.76362 -2.78803 0.39030 -3.12662 0.00556 -0.02000 3.11218 3.11741 0.01673 0.01328 -3.08740 -0.00745 -3.14013 3.12448 -0.00820 -0.01290 -3.13603 3.08722 -0.03591 0.01093 -3.13429 -3.12092 0.01704 0.00248 -3.12758 3.10401 -0.02604 0.01644 -3.13421 -3.13412 -0.00159 -0.00627 -3.13881 3.11671 -0.01582 0.00503 3.13636 -3.13293 -0.00160 -0.01170 3.14013 3.11833 -0.01302 0.00013 -0.00001 -0.00001 -0.00010 -0.00003 -0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00025 -0.00029 0.00070 0.00043 -0.00014 -0.00040 -0.00009 -0.00015 0.00077 0.00071 0.00138 0.00168 0.00060 0.00090 -0.00050 -0.00046 0.00030 0.00034 0.00012 0.00026 0.00038 0.00052 -0.00002 0.00001 -0.00028 -0.00025 0.00005 -0.00025 -0.00010 -0.00040 -0.00058 -0.00062 -0.00043 -0.00047 -0.00028 -0.00036 0.00002 -0.00005 0.00005 0.00003 0.00002 0.00000 0.00008 0.00010 0.00016 0.00018 0.00000 0.00003 0.00006 0.00008 0.00004 -0.00003 -0.00002 -0.00008 0.00069 0.00092 0.00065 0.00088 0.00004 0.00014 -0.00018 -0.00008 -0.00015 -0.00003 0.00009 0.00021 -0.00001 -0.00003 -0.00004 -0.00005 -0.00006 0.00004 0.00001 0.00010 0.00015 0.00011 0.00005 0.00001 0.00003 0.00006 -0.00008 -0.00006 -0.00006 -0.00001 -0.00005 0.00001 0.00010 0.00004 0.00001 -0.00005 -0.00002 -0.00008 0.00002 -0.00004 -0.00007 -0.00001 -0.00009 -0.00003 0.00038 -0.00002 -0.00001 -0.00017 0.00000 -0.00001 0.00001 -0.00012 0.00005 0.00004 0.00005 -0.00005 0.00001 -0.00012 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00016 0.00008 0.00004 0.00002 -0.00014 0.00010 -0.00004 0.00002 0.00003 -0.00002 -0.00007 0.00010 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00006 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00036 -0.00035 0.00076 0.00061 -0.00011 -0.00026 -0.00021 -0.00023 0.00068 0.00066 0.00162 0.00190 0.00070 0.00099 -0.00057 -0.00043 0.00037 0.00051 0.00031 0.00045 0.00045 0.00059 -0.00019 -0.00014 -0.00033 -0.00029 -0.00001 -0.00029 -0.00015 -0.00044 -0.00077 -0.00076 -0.00063 -0.00061 -0.00029 -0.00042 0.00000 -0.00013 0.00004 0.00006 -0.00001 0.00001 0.00013 0.00011 0.00027 0.00025 0.00003 0.00005 0.00005 0.00007 0.00001 -0.00005 -0.00001 -0.00008 0.00077 0.00102 0.00064 0.00089 0.00005 0.00012 -0.00019 -0.00012 -0.00015 -0.00005 0.00010 0.00020 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 0.00004 0.00001 0.00010 0.00015 0.00011 0.00008 0.00003 0.00003 0.00005 -0.00007 -0.00004 -0.00005 0.00001 -0.00004 0.00001 0.00008 0.00003 -0.00001 -0.00006 -0.00002 -0.00008 0.00002 -0.00003 -0.00007 -0.00001 -0.00009 -0.00004 2.68733 1.87734 2.40067 2.40754 2.62857 2.68870 1.95927 2.66991 2.64581 1.94607 2.76423 2.69292 2.75807 2.75909 2.67100 2.64407 2.06246 2.66681 2.05895 2.68726 2.68730 2.07061 2.85317 2.68159 2.68486 2.66490 2.07145 2.66632 2.06740 2.66363 2.06886 2.66863 2.07193 2.67318 2.07052 2.67283 2.07089 2.06930 2.67455 2.07001 2.67229 2.07040 2.07048 1.87995 2.24386 1.99297 2.04535 2.24730 1.99548 2.04014 2.09440 2.10781 2.08047 2.06905 2.04883 2.16518 2.08491 2.10227 2.09599 2.09938 2.08395 2.09874 2.08969 2.07394 2.11923 2.05327 2.14984 2.07754 2.13111 2.07912 2.07289 2.17248 2.11038 2.00025 2.02715 2.03648 2.21956 2.04294 2.15994 2.07972 2.10237 2.08091 2.09986 2.09527 2.09607 2.09110 2.10346 2.06051 2.11918 2.09860 2.11035 2.07352 2.10204 2.08513 2.09598 2.10861 2.08044 2.09399 2.08029 2.10150 2.10136 2.09608 2.09200 2.09511 2.09857 2.09044 2.09412 2.08976 2.09756 2.09582 -0.03082 3.11066 -2.92690 0.24901 0.16456 -2.94272 -2.58272 0.63600 0.61028 -2.45418 -3.10149 0.03667 0.01412 -3.13091 0.08680 -3.06748 -3.02825 0.10066 3.13635 -0.02212 -0.03902 3.08569 3.13118 0.04001 0.02363 -3.06754 -3.12024 0.02478 0.03945 -3.09872 3.04834 -0.09339 -0.11115 3.03030 -3.13284 -0.01866 0.00529 3.11947 0.00729 -3.12144 3.09803 -0.03070 -0.02210 3.10667 -3.13555 -0.00678 -3.07939 0.07178 -0.01163 3.13954 3.08516 -0.01491 0.02172 -3.07835 0.34201 -2.76260 -2.78739 0.39118 -3.12657 0.00568 -0.02019 3.11206 3.11725 0.01667 0.01338 -3.08720 -0.00747 -3.14015 3.12444 -0.00824 -0.01295 -3.13599 3.08723 -0.03581 0.01108 -3.13418 -3.12085 0.01707 0.00250 -3.12752 3.10394 -0.02608 0.01639 -3.13421 -3.13417 -0.00158 -0.00619 -3.13878 3.11670 -0.01589 0.00500 3.13628 -3.13291 -0.00163 -0.01177 3.14012 3.11823 -0.01306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000018 0.007085 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600278e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 14 41 13 14 6 11 26 8 13 29 7 9 8 14 10 12 27 12 28 16 17 30 15 18 19 20 31 21 32 23 33 24 34 22 35 22 36 37 25 38 25 39 40 1.4219 0.9935 1.2704 1.2741 1.391 1.4228 1.0368 1.4129 1.4001 1.0298 1.4627 1.4251 1.4595 1.4601 1.4134 1.3992 1.0914 1.4112 1.0895 1.4221 1.422 1.0957 1.5098 1.419 1.4207 1.4102 1.0962 1.411 1.094 1.4095 1.0948 1.4122 1.0964 1.4146 1.0957 1.4144 1.0959 1.095 1.4153 1.0954 1.4141 1.0956 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 6 6 11 8 8 13 4 4 7 6 6 8 5 5 7 6 6 12 8 8 12 4 4 16 9 9 10 2 2 5 1 1 3 13 13 18 11 11 20 11 11 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 11 26 26 13 29 29 7 9 9 8 14 14 7 10 10 12 27 27 12 28 28 16 17 17 10 30 30 5 15 15 3 7 7 18 19 19 20 31 31 21 32 32 23 33 33 24 34 34 22 35 35 22 36 36 21 37 37 25 38 38 25 39 39 24 40 40 107.7147 128.5726 114.1844 117.1873 128.7597 114.3404 116.8856 120.0028 120.7675 119.2008 118.549 117.3934 124.0498 119.4583 120.4493 120.092 120.2856 119.4008 120.2503 119.7291 118.8312 121.4207 117.6425 123.1789 119.034 122.1037 119.1268 118.7655 124.4741 120.9216 114.6002 116.1471 116.6871 127.1658 117.0519 123.7564 119.159 120.4581 119.2259 120.3137 120.0498 120.0993 119.8082 120.5198 118.0576 121.4204 120.2416 120.9149 118.8029 120.4376 119.4716 120.0888 120.8151 119.1992 119.9773 119.1914 120.4057 120.4008 120.0961 119.8621 120.0414 120.2394 119.7733 119.984 119.7338 120.1822 120.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 11 11 26 26 6 6 26 26 13 13 29 29 8 8 29 29 4 4 9 9 4 4 7 7 6 6 14 14 6 6 8 8 5 5 7 7 6 6 27 27 8 8 28 28 4 4 17 17 4 4 16 16 2 2 5 5 13 13 19 19 13 13 18 18 11 11 31 31 11 11 32 32 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 38 38 19 19 39 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 14 14 6 6 6 6 11 11 11 11 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 3 7 7 9 7 9 16 17 16 17 7 10 7 10 2 15 2 15 8 14 8 14 12 27 12 27 5 10 5 10 1 3 1 3 12 28 12 28 10 30 10 30 9 30 9 30 20 31 20 31 21 32 21 32 18 19 18 19 23 33 23 33 24 34 24 34 22 35 22 35 22 36 22 36 25 38 25 38 25 39 25 39 21 37 21 37 20 37 20 37 24 40 24 40 23 40 23 -1.7447 178.2476 -167.7425 14.2323 9.4347 -168.5905 -147.9674 36.4533 34.9276 -140.6518 -177.7948 1.9919 0.769 -179.4444 5.0061 -175.7289 -173.5267 5.7384 179.6822 -1.2929 -2.2617 176.7632 179.414 2.3003 1.3732 -175.7405 -178.776 1.4365 2.2689 -177.5186 174.7012 -5.3076 -6.3326 173.6587 -179.4822 -1.0451 0.3031 178.7402 0.4153 -178.8489 177.5044 -1.7598 -1.2737 177.993 -179.6692 -0.4025 -176.4375 4.1098 -0.6688 179.8785 176.7659 -0.8511 1.2449 -176.372 19.5513 -158.344 -159.7424 22.3623 -179.1422 0.3184 -1.1459 178.3147 178.6143 0.9584 0.7607 -176.8952 -0.4271 -179.9163 179.0196 -0.4696 -0.7392 -179.6812 176.8848 -2.0573 0.6264 -179.5813 -178.8158 0.9765 0.1419 -179.197 177.8469 -1.492 0.9419 -179.5771 -179.5721 -0.0911 -0.3595 -179.8405 178.5744 -0.9066 0.288 179.7004 -179.5039 -0.0915 -0.6706 179.9164 178.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:25,22,23,24,20,21,12,18,19,16,17,9,10,15,11,6,8,7,13,14,4,5,2,1,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1/rA:41OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s4;s9s10;s2s5;s1s3s7;s13;s11;s11;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s9;s10;s5;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.620098 0.000000 2.273024 5.704338 0.000000 3.391001 6.673861 3.427047 0.000000 3.390038 2.346338 3.427430 4.876306 0.000000 3.190141 5.311320 3.270212 1.413141 3.702184 0.000000 2.341468 4.369436 2.392450 2.444232 2.432201 1.394907 0.000000 3.192954 2.997917 3.273403 3.701463 1.416575 2.399704 1.385365 0.000000 4.424411 5.210772 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4.268030 9.066284 5.289962 6.647874 7.771618 5.344146 7.765124 2.847709 6.662758 10.300119 7.028800 11.497058 2.451721 2.456828 12.757419 11.567256 1.414599 1.414385 0.000000 6.208320 4.241313 8.450666 9.773540 4.884599 8.683495 7.314789 6.247320 9.048281 6.800683 11.141000 8.210174 3.809009 7.336243 2.456017 12.143680 11.674139 1.409534 2.827326 13.499771 13.080650 13.941322 0.000000 4.696406 4.858251 6.974599 8.701020 4.322784 7.837297 6.391735 5.703753 8.527572 6.659530 10.078699 8.008246 3.866865 6.020159 2.456378 11.006416 10.689110 2.823513 1.412185 12.360202 12.081461 12.864687 2.447073 0.000000 5.899879 5.079728 8.186790 9.802011 5.135938 8.842816 7.410884 6.546345 9.399484 7.327392 11.187836 8.724868 4.347827 7.178296 2.839922 12.136898 11.777798 2.447577 2.450603 13.501399 13.181947 13.994451 1.415315 1.414125 0.000000 3.736671 7.012658 1.738454 1.036794 4.970172 2.047294 2.573609 4.020422 3.337660 4.779822 2.108868 4.490325 6.352369 2.358116 7.275613 2.658396 3.334515 8.592200 7.155553 4.029544 4.502023 4.791117 9.623499 8.370308 9.528278 0.000000 5.908512 6.298546 4.999710 2.683899 5.359413 2.179221 3.479756 3.946591 1.091402 3.443036 2.714115 2.165048 6.325834 4.671871 7.729493 3.881339 2.555335 8.801725 8.212084 4.667523 3.636439 4.573284 10.121489 9.615878 10.489909 3.691815 0.000000 4.978180 2.096711 5.889428 5.348544 2.667994 3.957600 3.471018 2.161054 3.447752 1.089548 6.332922 2.186749 2.670484 4.733082 4.163640 7.569253 6.446632 4.888022 5.156526 8.690190 7.732388 8.769298 6.282997 6.494792 6.977988 5.851595 4.343568 0.000000 1.719820 3.245516 3.718674 4.964896 1.029796 4.029361 2.576714 2.063057 4.787663 3.342534 6.355658 4.504966 2.079587 2.513463 2.537803 7.322296 7.022715 3.895803 2.510437 8.680054 8.429948 9.180254 4.862865 3.846746 4.846565 4.771703 5.863817 3.682105 0.000000 6.215882 4.596622 6.211886 4.601638 4.613386 3.437215 3.940688 3.428136 2.156558 2.163438 5.074555 1.095723 5.068604 5.398040 6.574561 6.296589 4.858516 7.380772 7.406895 7.149563 5.921085 6.992088 8.774844 8.798255 9.410708 5.449988 2.482544 2.506726 5.463475 0.000000 6.081760 9.164884 3.901963 2.636136 7.288497 3.923663 4.871239 6.227629 4.696409 6.706625 2.178543 6.036970 8.630839 4.754184 9.621220 1.096166 3.442195 10.877814 9.564272 2.179604 3.915111 3.445850 11.935355 10.756896 11.883323 2.492503 4.473525 7.778709 7.145656 6.754573 0.000000 6.303852 7.556122 5.080367 2.760209 6.297922 2.951021 4.214747 4.992656 2.707110 4.815187 2.186201 3.799026 7.387841 5.042304 8.642382 3.445419 1.094016 9.869061 8.830416 3.920237 2.173115 3.443601 11.090947 10.179795 11.235050 3.663445 2.268517 5.747271 6.604754 4.196126 4.349915 0.000000 6.049230 2.486952 8.058662 8.844765 3.989030 7.601270 6.408568 5.108420 7.671227 5.280055 10.134064 6.639889 2.647856 6.837038 2.161878 11.207679 10.558852 1.094792 3.430178 12.514712 11.937738 12.857102 2.189585 3.917880 3.449024 8.899424 8.687614 4.562394 4.409966 7.033240 11.099405 9.933868 0.000000 2.765403 4.057095 5.000540 6.612688 2.657677 5.795100 4.371648 3.874763 6.579204 5.002254 7.966337 6.237540 2.840547 3.997624 2.195751 8.928337 8.556181 3.450583 1.096429 10.259046 9.940124 10.726657 3.922999 2.165275 3.434814 6.308132 7.650791 5.108461 2.007508 7.133037 8.748178 8.065515 4.343560 0.000000 8.449053 11.256734 6.252521 4.602575 9.523171 5.862200 7.050002 8.341834 6.259832 8.584344 3.446833 7.641420 10.839405 7.092636 11.918729 2.170143 3.922880 13.183863 11.888233 1.095674 3.436106 2.180755 14.289764 13.108633 14.258324 4.739275 5.656179 9.640075 9.466863 8.128293 2.502554 5.015766 13.352438 11.037651 0.000000 8.608082 9.968015 7.049203 4.664642 8.773820 5.243458 6.600515 7.447315 4.915426 7.178041 3.442168 5.999241 9.861287 7.284595 11.130977 3.914740 2.168056 12.348697 11.300997 3.435476 1.095866 2.179523 13.579483 12.636437 13.715763 5.443529 4.100239 8.062711 9.056122 6.130052 5.010882 2.489679 12.379606 10.503699 4.346037 0.000000 9.504913 11.604228 7.526972 5.362868 10.145737 6.370559 7.737436 8.841238 6.350501 8.782172 3.942730 7.632356 11.366367 8.115436 12.575333 3.444755 3.448571 13.831758 12.647078 2.183610 2.183365 1.095026 15.022583 13.942918 15.077855 5.864826 5.515723 9.764258 10.269790 7.878633 4.351965 4.346348 13.916689 11.799490 2.518124 2.516124 0.000000 7.260914 4.891970 9.484249 10.750054 5.837893 9.625262 8.286512 7.160743 9.909925 7.596954 12.109606 8.995136 4.671759 8.363566 3.446458 13.114963 12.627493 2.173536 3.922724 14.469339 14.030341 14.902831 1.095402 3.440682 2.180666 10.627635 10.967010 6.981331 5.887342 9.478169 12.903331 12.030035 2.525780 5.018321 15.259092 14.512890 15.981611 0.000000 4.845437 5.822115 7.040639 8.967440 4.990786 8.236913 6.798917 6.305110 9.053789 7.371819 10.326992 8.666165 4.755774 6.226760 3.447255 11.194252 10.969851 3.918991 2.175133 12.533514 12.337066 13.071792 3.440595 1.095607 2.179146 8.541202 10.127801 7.317128 4.354946 9.516553 10.913017 10.501651 5.013217 2.484632 13.245889 12.911080 14.138681 4.347200 0.000000 6.788323 6.149003 9.063331 10.795397 6.208857 9.878977 8.436293 7.620002 10.473911 8.421616 12.185393 9.817571 5.443288 8.115984 3.935574 13.103218 12.796518 3.440785 3.442909 14.471388 14.196894 14.990248 2.182384 2.180230 1.095652 10.473569 11.565028 8.068634 5.863050 10.505463 12.817275 12.264367 4.358630 4.335664 15.206168 14.737835 16.072999 2.514544 2.510866 0.000000 0.993455 5.840325 2.294351 4.676227 3.539853 4.461694 3.275592 3.899152 5.731143 5.307946 6.005340 6.056501 4.666263 1.966796 4.749652 6.591230 6.977722 6.045886 4.047391 7.945154 8.269361 8.707398 6.649598 4.908815 6.164889 3.976623 6.633678 5.968358 2.600399 7.139860 6.165880 6.878046 6.745546 3.174461 8.537805 9.067401 9.769369 7.701160 4.860323 6.947635 0.000000 0.6757826 0.0860818 0.0781167 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= 260 260 261 261 261 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13140 LenP2D= 41005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.80D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1105.00908862774 -1105.14691810866 -0.137829480918 -1105.23081598183 -0.083897873165 -1104.63833032702 0.592485654806 -1105.44501321282 -0.806682885797 -1105.48222622518 -0.037213012361 -1105.48762735388 -0.005401128698 -1105.48780095558 -0.000173601701 -1105.48783148181 -0.000030526231 -1105.48783804910 -0.000006567295 -1105.48802778538 -0.000189736272 -1105.48802815993 -0.000000374554 -1105.48802815400 0.000000005927 -1105.48802835309 -0.000000199091 -1105.48802838415 -0.000000031061 -1105.48802838583 -0.000000001673 -1105.48802838592 -0.000000000090 -1105.48802838598 -0.000000000066 -1105.48802839 18 1.101682849344e+03 -6.513782254161e+03 2.338376953466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21825225e-02 1.39987110e+00 -3.41419567e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000103365 -0.000250380 -0.029385143 0.004243216 -0.040796969 0.001536214 -0.006208293 0.023606211 0.030646303 -0.013646129 0.020785813 0.012082193 0.005267775 0.006231195 0.001636912 0.034718770 0.000243409 -0.005458424 0.006135603 0.003013599 -0.000634005 -0.039524671 -0.012315483 -0.002327412 0.007363652 -0.021117549 -0.000791900 0.011241204 -0.033919087 -0.000931061 -0.020002713 -0.013119496 0.000171310 0.005993521 0.002751625 -0.000313823 0.015521205 0.011412111 -0.000240571 0.003870694 -0.008267845 -0.002132628 0.002789358 0.014534381 0.002132468 0.003560833 0.010187387 0.011351982 0.000182332 -0.010820443 -0.015437520 -0.009992271 -0.010682831 0.005380275 -0.002656762 0.015527334 -0.005536583 0.003961198 0.005527806 0.003543954 -0.000076220 -0.004083777 -0.005133769 0.016812490 -0.001553291 -0.004590412 -0.007005420 -0.005172920 0.002833706 0.000300329 0.009948927 -0.004564752 -0.011039098 0.008275757 -0.001034502 -0.000763598 0.006017320 0.004818516 0.006424849 0.003245510 0.000604067 -0.013216212 0.005250967 -0.000887512 -0.007080975 0.005003782 0.002008592 0.000473224 -0.005573712 0.000127429 -0.003151195 0.002282360 0.005834451 -0.006451427 -0.001227335 -0.000341792 0.004931481 -0.005362248 0.000396470 0.007122326 -0.000001403 -0.002457945 0.004156521 0.003111156 0.003805838 0.000814513 -0.003223953 -0.005466635 0.006339769 -0.000552870 -0.001716031 -0.005210326 -0.002660855 0.002132401 0.000136447 0.005851848 -0.002599602 -0.005476652 0.003689723 -0.000472175 -0.000962712 0.014204226 0.001411116 0.040796969 0.010670028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.53837730198 -1105.53840729028 -0.000029988300 -1105.53840623570 0.000001054582 -1105.53840754218 -0.000001306482 -1105.53840754690 -0.000000004721 -1105.53840756011 -0.000000013211 -1105.53840756067 -0.000000000566 -1105.53840756068 -0.000000000006 -1105.53840756069 -0.000000000013 -1105.53840756 9 1.100090945964e+03 -6.466429045664e+03 2.315787504084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831698 -18.778987 -18.742149 -14.038663 -14.028848 -10.052995 -10.011292 -9.974666 -9.973427 -9.956677 -9.941185 -9.928716 -9.923127 -9.920327 -9.919883 -9.918356 -9.916942 -9.914339 -9.913141 -9.913098 -9.911290 -9.911260 -9.908608 -9.906822 -9.897196 -1.032032 -0.954736 -0.947555 -0.879927 -0.866784 -0.790851 -0.784748 -0.766491 -0.715477 -0.706606 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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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.354651 -0.238604 -0.200629 -0.532382 -0.501380 0.332688 0.023942 0.392604 -0.426731 -0.368551 0.474278 -0.238992 0.146006 -0.069274 0.273224 -0.454239 -0.400024 -0.356778 -0.383773 -0.206119 -0.222710 -0.260861 -0.226270 -0.246609 -0.231245 0.305929 0.273494 0.321745 0.335267 0.236954 0.239752 0.268772 0.274929 0.225143 0.231984 0.232513 0.232721 0.239552 0.235281 0.239240 0.383805 0.00000 -10.05300 -10.01129 -9.97467 -9.97343 -9.95668 -9.94118 -9.92872 -9.92313 -9.92033 -9.91988 -9.91836 -9.91694 -9.91434 -9.91314 -9.91310 -9.91129 -9.91126 -9.90861 -9.90682 -9.89720 -1.03203 -0.95474 -0.94756 -0.87993 -0.86678 -0.79085 -0.78475 -0.76649 -0.71548 -0.70661 -0.68798 -0.68590 -0.68145 -0.66164 -0.61969 -0.60439 -0.57122 -0.56852 -0.55830 -0.54958 -0.54589 -0.52104 -0.51190 -0.48599 -0.48580 -0.47167 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85948 0.94116 0.90132 1.11383 1.06074 1.28827 0.36513 0.32318 0.53647 1.13251 0.85919 0.97170 0.86649 1.32394 1.03383 1.02088 0.44815 0.21935 0.38558 1.13249 0.85923 0.96574 0.87759 1.15406 1.16654 1.06705 0.33862 0.35223 0.41110 1.15907 0.83113 0.81393 0.77867 0.95241 1.02833 1.15195 0.11263 0.22830 0.46299 1.15912 0.83107 0.82057 0.77436 0.95820 1.03877 1.13132 0.09848 0.21877 0.46714 1.17442 0.81391 0.76451 0.36652 0.86775 0.91476 0.77298 -0.13897 -0.08623 0.17969 1.17417 0.81396 0.73050 0.51760 0.89796 0.85817 0.89464 -0.01875 -0.01690 0.28653 1.17441 0.81392 0.76405 0.35353 0.82510 0.94547 0.78543 -0.12307 -0.14258 0.18792 1.17428 0.81411 0.74675 0.53383 0.94963 0.89105 0.80842 0.17484 0.07528 0.26192 1.17429 0.81408 0.74726 0.56232 0.95134 0.90920 0.78649 0.09221 0.10713 0.24473 1.17439 0.81414 0.76443 0.32788 0.82320 0.87527 0.87159 -0.08619 0.03464 -0.03170 1.17443 0.81403 0.75769 0.55427 0.92590 0.95007 0.72197 -0.04634 0.12875 0.23806 1.17452 0.81398 0.78874 0.26276 0.88015 0.86652 0.74289 0.11656 0.05508 0.17493 1.17462 0.81378 0.79756 0.25281 0.76470 0.91985 0.75516 0.05201 0.11559 0.17261 1.17437 0.81388 0.75277 0.48226 0.90402 0.89384 0.80442 -0.07706 -0.14413 0.15885 1.17436 0.81409 0.74992 0.55619 0.91566 0.85250 0.85235 0.08436 0.22396 0.21022 1.17435 0.81409 0.75165 0.53374 0.93087 0.84993 0.84357 0.09620 0.20927 0.18004 1.17440 0.81401 0.75554 0.56159 0.90716 0.93353 0.76389 0.02696 0.18365 0.21978 1.17438 0.81401 0.75142 0.56426 0.93552 0.89083 0.78573 0.14373 0.07081 0.21389 1.17443 0.81416 0.75733 0.51591 0.92185 0.83632 0.84337 0.03800 0.15483 0.14214 1.17442 0.81414 0.75609 0.52703 0.91288 0.83682 0.85203 -0.01787 0.18645 0.17592 1.17440 0.81419 0.75385 0.53127 0.93647 0.83020 0.84034 0.14379 0.11747 0.11178 1.17441 0.81414 0.75579 0.52873 0.93443 0.89575 0.77515 0.11499 0.01510 0.21664 1.17441 0.81413 0.75494 0.52449 0.90802 0.91395 0.78308 -0.02978 0.17273 0.22753 1.17444 0.81415 0.75867 0.52621 0.93064 0.89841 0.76664 0.11091 0.04701 0.20027 0.46722 0.16197 0.51450 0.20858 0.50319 0.17861 0.47546 0.11539 0.51545 0.25444 0.51418 0.24095 0.51532 0.21285 0.50994 0.21569 0.51631 0.25371 0.51574 0.25642 0.51583 0.25660 0.51552 0.25361 0.51536 0.25164 0.51578 0.25538 0.51539 0.25153 0.46418 0.13435 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.521888 -0.261613 -0.324645 -0.519404 -0.497801 0.370662 -0.137884 0.415815 -0.430101 -0.389042 0.432352 -0.218842 0.123860 0.181316 0.236770 -0.433620 -0.383714 -0.340536 -0.344565 -0.198328 -0.217926 -0.253769 -0.225147 -0.243496 -0.227356 0.370803 0.276918 0.318194 0.409147 0.230104 0.244870 0.271831 0.274373 0.229989 0.227843 0.227570 0.230875 0.232995 0.228843 0.233073 0.401471 0.00000 9.08849315e-02 1.11164674e+00 -9.66488984e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2310 2.8255 -0.2457 2.8456 -117.9407 -139.0087 -147.7157 -17.2795 -1.0953 1.7319 16.9477 -4.1203 -12.8273 -17.2795 -1.0953 1.7319 -44.5654 14.2814 12.0703 -13.4567 43.0370 9.3287 10.0719 0.1118 0.1271 40.7503 -13092.4280 -1711.4036 -375.3225 -55.6246 -118.4267 -92.3646 -38.1656 -27.4868 -11.9876 -2838.1938 -2749.8876 -367.0695 56.1043 27.0428 33.4154 0 -1105.5384076 5.115E-9 3.125E-5 12.6001784,-3.0633615,-9.5368169,-12.8468735,-0.8143321,1.2875988 C01 [X(C20H16N2O3)] 0.0908849 1.1116467 -0.0966489 @ -0.000113415 0.000079004 -0.000007143 -0.000022085 0.000011027 -0.000013624 -0.000080934 -0.000056163 -0.000006218 -0.000030003 -0.000019056 0.000040565 0.000065863 -0.000018017 -0.000022981 0.000011192 -0.000014218 0.000019938 -0.000045963 0.000083929 0.000017723 -0.000006748 0.000001151 0.000039879 -0.000026024 0.000007815 -0.000015379 0.000019457 0.000014798 -0.000021299 0.000019258 0.000014742 -0.000010395 -0.000006354 -0.000001866 0.000003325 -0.000009667 -0.000009899 0.000030662 0.000232746 -0.000066877 -0.000011522 -0.000032876 -0.000025658 0.000020170 -0.000012611 -0.000009618 -0.000005564 0.000023048 0.000002809 -0.000003629 0.000014447 0.000011145 -0.000012265 -0.000000694 0.000012575 -0.000011839 0.000002538 -0.000010994 -0.000005673 -0.000020749 -0.000009122 0.000006235 -0.000012074 0.000012994 0.000008157 0.000005978 0.000005334 -0.000001297 0.000001750 -0.000009457 0.000000441 0.000013262 -0.000005558 -0.000001636 -0.000000242 0.000016759 -0.000025893 -0.000000767 -0.000006030 0.000000892 0.000012669 -0.000004007 0.000006391 0.000022751 0.000009869 -0.000015845 0.000003169 0.000002337 0.000000628 0.000002763 -0.000000332 0.000000389 -0.000000246 -0.000004772 0.000003431 -0.000006661 0.000000130 0.000002918 -0.000014491 -0.000002200 -0.000004266 -0.000005756 0.000001510 -0.000001025 -0.000000132 0.000000611 0.000003101 -0.000004562 -0.000002547 -0.000000689 0.000000750 0.000002893 0.000000542 0.000000114 -0.000003491 -0.000003717 0.000002143 -0.000003391 -0.000002184 -0.000000844 -0.000008160 -0.000001304 316.2255999999998 AuxInfo=1/0/N:25,22,23,24,20,21,12,18,19,16,17,9,10,15,11,6,8,7,13,14,4,5,2,1,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1/rA:41OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s4;s9s10;s2s5;s1s3s7;s13;s11;s11;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s9;s10;s5;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000037057 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,22,23,24,20,21,12,18,19,16,17,9,10,15,11,6,8,7,13,14,4,5,2,1,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1/rA:41OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s4;s9s10;s2s5;s1s3s7;s13;s11;s11;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s9;s10;s5;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30559.inp" -scrdir="/scratch/" chk=000037057-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037057 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000274 0.000038 0.043092 0.010873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.0121510976 282 664 282 87 87 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 41 41 41 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 0 316.2255999999998 AuxInfo=1/0/N:25,22,23,24,20,21,12,18,19,16,17,9,10,15,11,6,8,7,13,14,4,5,2,1,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1/rA:41OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s4;s9s10;s2s5;s1s3s7;s13;s11;s11;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s9;s10;s5;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926799 0.000000 2.289484 6.535410 0.000000 4.248683 6.765149 2.604330 0.000000 2.588782 2.363815 4.242359 4.951228 0.000000 3.777386 5.430738 2.918575 1.390984 3.803572 0.000000 2.453256 4.447017 2.450110 2.471694 2.480881 1.462742 0.000000 2.919749 3.005678 3.770699 3.786673 1.412917 2.512033 1.459501 0.000000 4.943382 5.307159 4.338334 2.448197 4.269098 1.425058 2.490849 2.856185 0.000000 4.331916 2.860692 4.935710 4.259039 2.453207 2.868077 2.489286 1.413426 2.459276 0.000000 5.635810 7.948515 3.828174 1.422808 6.282803 2.535188 3.827963 5.038625 3.023057 5.263601 0.000000 5.143830 4.203206 5.139541 3.722176 3.738398 2.449399 2.845288 2.442884 1.399170 1.411237 4.417484 0.000000 3.797252 1.270383 5.624115 6.273385 1.400077 5.044877 3.823995 2.536427 5.258849 3.008671 7.563532 4.418258 0.000000 1.421870 5.270809 1.274108 2.831715 2.972361 2.497372 1.460114 2.578462 3.802086 3.850945 4.225497 4.303166 4.359931 0.000000 4.092718 2.421713 6.243868 7.362194 2.449435 6.251183 4.895538 3.821187 6.646271 4.494233 8.711370 5.897444 1.509826 5.051244 0.000000 6.393004 9.120008 4.301657 2.433950 7.357449 3.714043 4.881735 6.181639 4.275139 6.496025 1.422066 5.667714 8.676235 5.002070 9.758919 0.000000 6.510810 8.231184 4.947565 2.502217 6.811611 3.151441 4.514011 5.500278 3.134338 5.450720 1.422040 4.417058 7.990972 5.155109 9.218722 2.450993 0.000000 5.438562 2.841480 7.583014 8.644854 3.705822 7.481955 6.175354 4.999400 7.741590 5.441420 9.982815 6.846171 2.498416 6.395934 1.419045 11.028719 10.468771 0.000000 3.612220 3.700103 5.887712 7.406169 2.922528 6.476675 5.043721 4.297669 7.122846 5.261942 8.777252 6.600379 2.584955 4.824637 1.420750 9.757414 9.354538 2.448847 0.000000 7.763415 10.354050 5.654948 3.734697 8.676848 4.947157 6.201800 7.453309 5.282307 7.638248 2.458458 6.667169 9.974141 6.375244 11.095351 1.410195 2.827233 12.364243 11.104055 0.000000 7.861581 9.581247 6.159807 3.777031 8.220051 4.538652 5.916513 6.899052 4.408284 6.771648 2.454093 5.641608 9.385315 6.496004 10.625055 2.818976 1.410985 11.868734 10.754444 2.439930 0.000000 8.423038 10.569025 6.470100 4.268030 9.066285 5.289962 6.647874 7.771619 5.344147 7.765125 2.847709 6.662759 10.300119 7.028800 11.497058 2.451721 2.456828 12.757420 11.567256 1.414599 1.414385 0.000000 6.208321 4.241314 8.450666 9.773541 4.884599 8.683495 7.314789 6.247320 9.048281 6.800683 11.141000 8.210174 3.809010 7.336243 2.456017 12.143680 11.674139 1.409534 2.827326 13.499771 13.080650 13.941322 0.000000 4.696406 4.858252 6.974598 8.701020 4.322784 7.837297 6.391736 5.703753 8.527572 6.659531 10.078700 8.008246 3.866865 6.020159 2.456378 11.006417 10.689110 2.823513 1.412185 12.360202 12.081462 12.864687 2.447074 0.000000 5.899880 5.079728 8.186790 9.802011 5.135937 8.842816 7.410884 6.546344 9.399484 7.327392 11.187837 8.724868 4.347827 7.178296 2.839922 12.136899 11.777798 2.447577 2.450603 13.501399 13.181948 13.994451 1.415315 1.414125 0.000000 3.736671 7.012658 1.738455 1.036794 4.970173 2.047295 2.573609 4.020422 3.337660 4.779822 2.108869 4.490325 6.352370 2.358116 7.275614 2.658396 3.334515 8.592200 7.155553 4.029543 4.502023 4.791117 9.623499 8.370309 9.528278 0.000000 5.908513 6.298546 4.999710 2.683900 5.359413 2.179221 3.479756 3.946592 1.091403 3.443037 2.714114 2.165049 6.325834 4.671871 7.729494 3.881340 2.555335 8.801725 8.212084 4.667523 3.636439 4.573285 10.121490 9.615879 10.489910 3.691814 0.000000 4.978181 2.096711 5.889428 5.348545 2.667994 3.957600 3.471018 2.161054 3.447752 1.089548 6.332922 2.186749 2.670484 4.733082 4.163639 7.569254 6.446632 4.888022 5.156526 8.690191 7.732388 8.769299 6.282997 6.494792 6.977987 5.851596 4.343569 0.000000 1.719820 3.245517 3.718673 4.964896 1.029796 4.029361 2.576714 2.063056 4.787662 3.342534 6.355658 4.504966 2.079587 2.513463 2.537804 7.322296 7.022715 3.895803 2.510437 8.680054 8.429948 9.180254 4.862866 3.846746 4.846565 4.771703 5.863817 3.682105 0.000000 6.215882 4.596621 6.211886 4.601638 4.613386 3.437214 3.940688 3.428136 2.156558 2.163437 5.074554 1.095723 5.068604 5.398039 6.574561 6.296589 4.858515 7.380773 7.406895 7.149563 5.921085 6.992088 8.774844 8.798256 9.410708 5.449987 2.482544 2.506726 5.463475 0.000000 6.081760 9.164884 3.901964 2.636136 7.288498 3.923663 4.871239 6.227630 4.696409 6.706626 2.178544 6.036971 8.630839 4.754183 9.621220 1.096165 3.442195 10.877815 9.564273 2.179604 3.915111 3.445850 11.935355 10.756896 11.883323 2.492502 4.473525 7.778710 7.145656 6.754573 0.000000 6.303851 7.556122 5.080366 2.760209 6.297922 2.951021 4.214746 4.992655 2.707110 4.815187 2.186200 3.799026 7.387841 5.042303 8.642382 3.445419 1.094016 9.869061 8.830415 3.920237 2.173115 3.443601 11.090947 10.179795 11.235050 3.663445 2.268517 5.747271 6.604753 4.196126 4.349914 0.000000 6.049230 2.486953 8.058661 8.844765 3.989029 7.601270 6.408568 5.108419 7.671226 5.280055 10.134064 6.639889 2.647856 6.837038 2.161878 11.207680 10.558852 1.094792 3.430178 12.514712 11.937738 12.857102 2.189585 3.917880 3.449023 8.899424 8.687614 4.562394 4.409967 7.033240 11.099405 9.933868 0.000000 2.765403 4.057095 5.000539 6.612688 2.657676 5.795099 4.371647 3.874761 6.579203 5.002254 7.966336 6.237539 2.840546 3.997624 2.195751 8.928337 8.556181 3.450583 1.096429 10.259045 9.940124 10.726657 3.923000 2.165276 3.434814 6.308132 7.650791 5.108460 2.007507 7.133037 8.748177 8.065514 4.343560 0.000000 8.449052 11.256733 6.252521 4.602575 9.523171 5.862200 7.050002 8.341834 6.259832 8.584344 3.446834 7.641420 10.839405 7.092635 11.918729 2.170142 3.922880 13.183863 11.888233 1.095674 3.436106 2.180755 14.289764 13.108633 14.258323 4.739274 5.656179 9.640075 9.466862 8.128293 2.502554 5.015765 13.352437 11.037650 0.000000 8.608082 9.968014 7.049204 4.664642 8.773821 5.243459 6.600515 7.447316 4.915426 7.178041 3.442167 5.999242 9.861287 7.284595 11.130978 3.914740 2.168057 12.348698 11.300997 3.435476 1.095866 2.179523 13.579483 12.636438 13.715763 5.443529 4.100239 8.062712 9.056122 6.130052 5.010883 2.489679 12.379606 10.503699 4.346037 0.000000 9.504912 11.604228 7.526972 5.362868 10.145737 6.370559 7.737436 8.841238 6.350501 8.782172 3.942729 7.632356 11.366367 8.115435 12.575333 3.444755 3.448571 13.831758 12.647078 2.183610 2.183364 1.095025 15.022583 13.942918 15.077855 5.864826 5.515722 9.764258 10.269789 7.878632 4.351965 4.346348 13.916689 11.799490 2.518124 2.516124 0.000000 7.260914 4.891970 9.484248 10.750053 5.837893 9.625262 8.286512 7.160743 9.909924 7.596953 12.109606 8.995136 4.671758 8.363566 3.446457 13.114963 12.627492 2.173535 3.922723 14.469339 14.030341 14.902831 1.095401 3.440682 2.180665 10.627635 10.967010 6.981330 5.887342 9.478168 12.903330 12.030034 2.525780 5.018321 15.259091 14.512890 15.981610 0.000000 4.845437 5.822116 7.040638 8.967440 4.990786 8.236913 6.798917 6.305109 9.053789 7.371819 10.326992 8.666166 4.755774 6.226761 3.447255 11.194252 10.969851 3.918992 2.175133 12.533513 12.337067 13.071793 3.440596 1.095607 2.179147 8.541202 10.127802 7.317128 4.354946 9.516553 10.913016 10.501650 5.013217 2.484632 13.245889 12.911080 14.138680 4.347200 0.000000 6.788324 6.149004 9.063330 10.795398 6.208857 9.878977 8.436293 7.620002 10.473911 8.421616 12.185393 9.817572 5.443288 8.115985 3.935575 13.103219 12.796519 3.440785 3.442909 14.471388 14.196895 14.990249 2.182384 2.180230 1.095653 10.473570 11.565029 8.068634 5.863050 10.505464 12.817275 12.264367 4.358630 4.335664 15.206169 14.737835 16.073000 2.514544 2.510867 0.000000 0.993454 5.840325 2.294350 4.676226 3.539852 4.461694 3.275592 3.899152 5.731142 5.307946 6.005340 6.056501 4.666263 1.966796 4.749652 6.591230 6.977721 6.045886 4.047391 7.945154 8.269361 8.707398 6.649598 4.908815 6.164889 3.976623 6.633677 5.968358 2.600398 7.139859 6.165879 6.878045 6.745546 3.174461 8.537804 9.067401 9.769368 7.701159 4.860323 6.947635 0.000000 C20H16N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:25,22,23,24,20,21,12,18,19,16,17,9,10,15,11,6,8,7,13,14,4,5,2,1,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1/rA:41OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s6;s8;s4;s9s10;s2s5;s1s3s7;s13;s11;s11;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s9;s10;s5;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6757826 0.0860818 0.0781167 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= 16653 NPrTT= 86478 LenC2= 13140 LenP2D= 41005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.80D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1105.09983601993 -1105.15462775083 -0.054791730902 -1105.01149376480 0.143133986035 -1103.14298116595 1.868512598847 -1103.14309385123 -0.000112685278 -1101.45690293996 1.686190911269 -1101.47564873728 -0.018745797324 -1093.05249608351 8.423152653772 -1104.79344150410 -11.740945420592 -1104.49155822601 0.301883278089 -1105.50247305780 -1.010914831782 -1105.48906616309 0.013406894708 -1105.51344747515 -0.024381312067 -1105.53748957629 -0.024042101140 -1105.53835593364 -0.000866357349 -1105.53839644746 -0.000040513816 -1105.53841335142 -0.000016903958 -1105.53841444308 -0.000001091661 -1105.53841479005 -0.000000346971 -1105.53841488029 -0.000000090237 -1105.53841490877 -0.000000028484 -1105.53841491307 -0.000000004301 -1105.53841491374 -0.000000000672 -1105.53841491375 -0.000000000007 -1105.53841491377 -0.000000000017 -1105.53841491 25 1.100090905355e+03 -6.466428870301e+03 2.315787398934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489465. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.43D+03 2.67D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.22D+02 2.35D+00. 123 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.95D-01 6.77D-02. 123 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.10D-04 1.29D-03. 102 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.33D-07 2.71D-05. 20 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.35D-11 2.51D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.36D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.299 4.760 240.488 5.484 3.515 119.729 828.406 -10.703 558.350 12.990 12.536 210.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4517.100S Thu May 4 17:24:34 2017 -18.83170 -18.77898 -18.74215 -14.03866 -14.02885 -10.05299 -10.01129 -9.97467 -9.97343 -9.95667 -9.94118 -9.92872 -9.92313 -9.92033 -9.91988 -9.91836 -9.91695 -9.91434 -9.91314 -9.91310 -9.91129 -9.91126 -9.90861 -9.90683 -9.89720 -1.03203 -0.95474 -0.94755 -0.87993 -0.86678 -0.79085 -0.78475 -0.76649 -0.71548 -0.70661 -0.68798 -0.68590 -0.68145 -0.66164 -0.61969 -0.60439 -0.57122 -0.56852 -0.55830 -0.54958 -0.54589 -0.52104 -0.51190 -0.48599 -0.48580 -0.47167 -0.45215 -0.44413 -0.43222 -0.42622 -0.41944 -0.41654 -0.41015 -0.40497 -0.40232 -0.39541 -0.39049 -0.38522 -0.38109 -0.38022 -0.37015 -0.35672 -0.35430 -0.33982 -0.33650 -0.32917 -0.32595 -0.32222 -0.31898 -0.31141 -0.31031 -0.30033 -0.29228 -0.26806 -0.25463 -0.23976 -0.23798 -0.23642 -0.23261 -0.21218 -0.20871 -0.17862 -0.10056 -0.07677 -0.04959 -0.04630 -0.04368 -0.01866 -0.00435 0.01310 0.02093 0.08261 0.08571 0.08942 0.09511 0.10040 0.10660 0.11266 0.11544 0.12246 0.12628 0.13089 0.13399 0.13972 0.14001 0.14694 0.14997 0.15169 0.16175 0.16748 0.17794 0.18136 0.18518 0.19326 0.20359 0.20640 0.21022 0.21777 0.22670 0.22996 0.23942 0.24686 0.25572 0.25964 0.26361 0.26620 0.26801 0.27295 0.28081 0.28239 0.28557 0.29090 0.29657 0.29924 0.30801 0.31529 0.32265 0.32704 0.32809 0.33978 0.34277 0.34836 0.35030 0.35240 0.35661 0.35958 0.36635 0.36729 0.37511 0.37644 0.37802 0.38235 0.38679 0.38915 0.39162 0.39853 0.39933 0.39993 0.40655 0.40844 0.41056 0.41629 0.42469 0.42787 0.43252 0.43995 0.44262 0.45227 0.45345 0.45726 0.46630 0.47317 0.48030 0.48929 0.50045 0.51665 0.52057 0.53755 0.54358 0.55488 0.57291 0.58006 0.58186 0.59268 0.60280 0.60857 0.61520 0.61827 0.62090 0.62782 0.63350 0.63751 0.64633 0.65600 0.66587 0.68872 0.69265 0.70551 0.71050 0.71786 0.72432 0.76046 0.77822 0.78701 0.79822 0.81369 0.83726 0.85770 0.88959 0.89947 0.90510 0.91174 0.91720 0.92348 0.93051 0.94697 0.95224 0.96032 0.96658 0.98172 0.98720 0.99496 1.02527 1.02698 1.03220 1.03723 1.05349 1.09379 1.11085 1.11818 1.14549 1.15754 1.16782 1.17241 1.18308 1.19938 1.20973 1.23187 1.25983 1.27362 1.29652 1.31416 1.37729 1.39612 1.42324 1.47316 1.47947 1.49169 1.52967 1.62369 1.72144 1.73502 22.25052 22.30221 22.32859 22.48752 22.50336 22.53116 22.54480 22.54874 22.58097 22.58605 22.61509 22.62696 22.65656 22.65797 22.66454 22.66991 22.70111 22.76571 22.76717 22.77691 31.52316 31.55323 41.45441 41.53417 41.56301 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.521875 -0.261605 -0.324642 -0.519435 -0.497764 0.370631 -0.137867 0.415836 -0.430110 -0.389067 0.432404 -0.218815 0.123835 0.181283 0.236760 -0.433634 -0.383721 -0.340527 -0.344571 -0.198328 -0.217921 -0.253774 -0.225149 -0.243442 -0.227361 0.370802 0.276922 0.318209 0.409126 0.230102 0.244876 0.271822 0.274358 0.230003 0.227843 0.227566 0.230874 0.232989 0.228821 0.233073 0.401472 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 O O O N N C C C C C C C C C C C C C C C C C C C C -0.120403 -0.261605 -0.324642 -0.148633 -0.088638 0.370631 -0.137867 0.415836 -0.153188 -0.070857 0.432404 0.011288 0.123835 0.181283 0.236760 -0.188758 -0.111899 -0.066169 -0.114568 0.029515 0.009645 -0.022900 0.007840 -0.014620 0.005711 0.00000 7.69104463e-02 -1.10743332e+00 1.44842403e-01 4.95299195e+02 4.75993172e+00 2.40487704e+02 5.48446018e+00 3.51465324e+00 1.19729096e+02 -3.3198 -0.0006 -0.0002 0.0004 1.3816 5.1784 20.0714 28.5189 35.0279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0260 28.4616 34.8561 49.8105 58.6919 62.6136 93.8524 116.4775 123.4151 169.8686 188.7898 200.2864 222.8941 236.3501 268.3226 294.5763 324.9068 350.1614 356.1146 402.9752 408.7031 412.9147 424.4313 466.9280 484.4961 497.3847 520.7788 558.1551 561.9191 594.2633 605.6002 613.7727 614.8347 624.2079 676.1909 685.1364 689.8575 698.8308 702.4546 726.5726 746.8700 756.8026 787.5582 790.1651 802.8716 810.9687 838.7963 847.1408 851.2587 857.9056 874.1769 905.6167 924.5411 937.9335 970.5439 972.2258 984.7724 986.3244 988.0039 989.0323 1000.0615 1005.1051 1007.4362 1025.7823 1031.5543 1081.8917 1085.8285 1095.8091 1113.6187 1158.0266 1171.8900 1173.7551 1186.5823 1195.0106 1199.3743 1248.8612 1253.9472 1272.6874 1292.9784 1322.0060 1323.5545 1335.4130 1352.4730 1382.2292 1385.3029 1391.9218 1434.3944 1443.4551 1459.4472 1480.5984 1484.9555 1518.7290 1554.7981 1577.6333 1585.0417 1590.6975 1600.8786 1610.7749 1614.3240 1628.6710 1647.7159 3123.3374 3126.7051 3132.8294 3133.3696 3140.8901 3145.4502 3146.5212 3158.2252 3158.2914 3169.9222 3170.1009 3185.0490 3203.1716 3258.4485 3372.1285 3537.1201 6.2422 4.0464 4.5781 5.9608 6.3023 5.7311 6.3005 7.5588 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