Gaussian 09 GINC-KIMIK2106 CBGUSER 000005732 EM64L-G09RevD.01 14-Apr-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 286.22279999999984 0 1 AuxInfo=1/0/N:23,17,21,22,19,20,14,15,16,12,8,10,18,11,9,5,7,13,6,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:44O1NN2NC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s5;s6;s2;s10;s7;s1s4s8;s11s12;s9;s9;s11;;s15s18;s16s18;s4;s4;s18;s8;s8;s10;s12;s14;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31188.inp" -scrdir="/scratch/" chk=000005732.chk nprocshared=8 mem=21GB #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 000005732 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 13 5 7 10 6 7 13 21 22 6 8 9 12 13 24 25 15 16 11 26 14 17 14 27 28 19 29 20 30 31 32 33 19 20 23 34 35 36 37 38 39 40 41 42 43 44 1.2342 1.3715 1.3911 1.3922 1.3717 1.3174 1.4006 1.4612 1.458 1.375 1.4773 1.4311 1.4244 1.5348 1.0945 1.0966 1.3973 1.3973 1.3466 1.083 1.4621 1.4948 1.347 1.0842 1.0854 1.395 1.0877 1.3949 1.0876 1.0952 1.0954 1.0951 1.3949 1.3949 1.4913 1.0868 1.0869 1.0937 1.0937 1.0928 1.0883 1.0946 1.0944 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 7 6 13 13 21 2 2 6 3 3 5 2 2 3 5 5 5 13 13 24 6 6 15 2 2 11 10 10 14 7 7 14 1 1 4 11 11 12 9 9 19 9 9 20 11 11 11 31 31 32 19 19 20 15 15 18 16 16 18 4 4 4 36 36 37 4 4 4 39 39 40 18 18 18 42 42 43 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 10 10 7 21 22 22 6 8 8 5 9 9 3 12 12 13 24 25 24 25 25 15 16 16 11 26 26 14 17 17 14 27 27 4 8 8 12 28 28 19 29 29 20 30 30 31 32 33 32 33 33 20 23 23 18 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 106.8367 129.4516 123.7117 105.241 122.4457 122.4441 115.1102 105.2923 123.3476 131.3601 111.3413 123.4483 125.2103 111.2887 116.966 131.7453 112.2013 111.0125 108.8147 109.2313 108.0247 107.394 120.1739 120.1735 119.6526 119.3931 118.4774 122.1287 118.3322 123.8017 117.8661 119.7613 119.3881 120.8506 123.0377 120.0377 116.9246 121.8356 118.1362 120.0282 120.178 120.7778 119.0442 120.1682 120.7688 119.0629 110.5909 111.7438 110.599 107.6405 108.4923 107.6415 119.9962 120.0 120.0037 119.9953 119.3177 120.687 120.0096 119.3054 120.6849 108.8534 108.8656 111.0205 109.8258 109.1397 109.1236 114.715 108.3803 108.2571 108.0824 108.3325 108.9602 111.1509 111.1491 110.0754 106.9804 108.6894 108.6939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 10 10 5 5 10 10 5 5 7 7 7 7 6 6 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 2 2 8 8 2 2 2 6 6 6 3 3 5 5 2 2 3 3 5 5 24 24 25 25 6 6 16 16 6 6 15 15 2 2 26 26 10 10 17 17 10 10 10 14 14 14 7 7 27 27 9 9 29 29 9 9 30 30 20 20 23 23 19 19 23 23 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 5 5 5 7 7 7 7 10 10 10 10 6 6 7 7 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 6 8 6 8 3 12 3 12 11 26 11 26 5 9 2 12 1 8 1 8 36 37 38 36 37 38 39 40 41 39 40 41 3 9 3 9 13 24 25 13 24 25 15 16 15 16 14 27 14 27 1 4 1 4 1 4 19 29 19 29 20 30 20 30 14 17 14 17 12 28 12 28 31 32 33 31 32 33 11 28 11 28 18 34 18 34 18 35 18 35 15 34 15 34 16 35 16 35 42 43 44 42 43 44 -0.0161 -179.9732 179.9905 0.0334 0.0156 -179.9952 -179.9905 -0.0012 179.9918 -0.3309 -0.0007 179.6766 -0.0026 179.9021 -0.008 -179.9951 -0.0017 179.9618 -179.9996 -0.0361 120.5569 -119.7459 0.3995 -59.4451 60.2522 -179.6025 2.5741 123.4369 -118.5196 -177.4239 -56.5611 61.4824 0.012 -179.8907 179.9643 0.0615 89.9477 -32.5906 -150.5722 -89.9971 147.4645 29.483 -89.8873 90.1107 90.0041 -89.9979 -0.0031 -179.9913 179.9835 -0.0047 -2.6276 177.4078 120.9142 -59.0504 -122.5688 57.4666 -179.9843 -0.024 0.0177 179.978 179.9948 0.0177 -0.0072 -179.9843 0.0064 -179.9874 -179.6587 0.3475 -0.0109 -179.9999 179.9832 -0.0058 119.8983 0.0066 -119.8917 -60.0955 -179.9872 60.1145 0.0091 179.998 179.9971 -0.0141 -0.0125 179.8717 -179.9736 -0.0893 -0.0084 -179.8887 179.9691 0.0887 -0.0032 -179.8858 -179.9921 0.1253 0.0136 179.8922 -179.9975 -0.1188 30.5005 149.5407 -89.9772 -149.4884 -30.4482 90.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14047 LenP2D= 43833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00201 0.00426 0.00503 0.00720 0.00835 0.00887 0.01293 0.01530 0.01595 0.01638 0.01752 0.01923 0.02003 0.02046 0.02086 0.02115 0.02143 0.02148 0.02154 0.02159 0.02168 0.02199 0.02304 0.02324 0.02380 0.02488 0.02819 0.02978 0.04036 0.04670 0.05509 0.06603 0.07145 0.07177 0.07265 0.07269 0.07360 0.07366 0.07611 0.07895 0.10439 0.14334 0.15308 0.15689 0.15900 0.15928 0.15979 0.15998 0.15999 0.16000 0.16001 0.16003 0.16005 0.16019 0.16032 0.16074 0.16121 0.16196 0.16479 0.16754 0.18571 0.21975 0.22004 0.22606 0.23033 0.23458 0.23563 0.24146 0.24363 0.24692 0.24870 0.25008 0.25087 0.25532 0.26550 0.27550 0.28135 0.29601 0.32086 0.33066 0.33590 0.34017 0.34185 0.34197 0.34200 0.34231 0.34257 0.34267 0.34309 0.34358 0.34393 0.34536 0.34709 0.34890 0.35104 0.35146 0.35184 0.35281 0.35355 0.35415 0.35508 0.35687 0.36009 0.36241 0.37739 0.38910 0.39553 0.40871 0.42091 0.42671 0.43125 0.43993 0.45099 0.46122 0.46500 0.46617 0.47384 0.47950 0.50573 0.52784 0.53625 0.57171 0.60357 0.81794 0.87711 RFO step: Lambda=-5.34188690D-08. 1 2 0.00093664 0.00000086 0.00000083 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40640 2.64935 2.70955 2.62937 2.64385 2.56887 2.62654 2.79072 2.79384 2.68104 2.83980 2.78562 2.68560 2.91979 2.10087 2.08054 2.68487 2.68674 2.62805 2.06193 2.72715 2.86538 2.63535 2.06465 2.07059 2.66847 2.07214 2.66019 2.06870 2.09095 2.08501 2.09045 2.67925 2.68596 2.87032 2.07372 2.07358 2.09011 2.09134 2.07942 2.08826 2.08237 2.09074 2.08635 2.08850 2.09308 1.87021 2.28363 2.12930 1.84205 2.07223 2.16434 2.04571 1.83562 2.14856 2.28471 1.94493 2.10730 2.23091 1.93160 2.06230 2.28929 1.99885 1.90761 1.88263 1.85496 1.95380 1.86087 2.13219 2.08962 2.06100 2.09264 2.03282 2.15505 2.07835 2.10344 2.10107 2.08675 2.05894 2.13749 2.13172 2.09832 2.05280 2.11648 2.07443 2.09212 2.10862 2.08547 2.08705 2.10821 2.06332 2.11158 1.94062 1.94781 1.93881 1.88319 1.87061 1.87954 2.05537 2.11667 2.11114 2.11527 2.08622 2.08139 2.11736 2.08476 2.08105 1.92884 1.93489 1.88596 1.89970 1.90948 1.90472 1.95135 1.89345 1.96050 1.87713 1.89551 1.88287 1.94664 1.94571 1.94022 1.88397 1.87548 1.86820 -0.02357 2.95490 3.10754 -0.19718 0.01466 -3.12513 -3.11757 0.02582 3.11723 -0.10013 -0.03619 3.02965 -0.01673 3.13408 0.00111 3.14060 0.03218 -3.13775 -3.06229 0.05097 2.13948 -2.03579 0.05072 -1.04604 1.06187 -3.13480 0.92976 2.99693 -1.20647 -2.16536 -0.09819 1.98160 0.02556 -3.12605 -2.93505 0.19653 1.40535 -0.67326 -2.68996 -1.94515 2.25943 0.24273 -2.58495 0.52685 0.56749 -2.60389 0.00175 -3.13931 -3.13761 0.00452 -0.73933 2.43002 1.36861 -1.74522 -2.88938 0.27997 -3.14117 0.06940 0.02975 -3.04287 -3.14088 -0.01191 -0.02787 3.10110 0.01861 3.13307 -3.04167 0.07279 0.00859 3.13138 -3.10591 0.01688 2.11309 0.00941 -2.08839 -1.05599 3.12352 1.02572 -0.01852 -3.14112 3.12252 -0.00009 -0.00691 -3.12140 3.06565 -0.04885 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-0.00016 0.00002 -0.00009 -0.00002 -0.00018 0.00001 0.00001 0.00030 0.00041 -0.00018 -0.00006 -0.00150 -0.00147 -0.00142 -0.00107 -0.00104 -0.00098 0.00083 0.00081 0.00093 0.00037 0.00035 0.00047 0.00002 0.00019 0.00053 0.00070 -0.00004 -0.00004 0.00000 -0.00064 -0.00064 -0.00060 0.00016 0.00018 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00005 0.00093 0.00081 0.00094 0.00083 0.00094 0.00083 -0.00004 -0.00009 -0.00006 -0.00010 0.00004 0.00005 0.00005 0.00006 0.00000 0.00000 0.00013 0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00025 0.00025 0.00025 0.00025 0.00025 0.00024 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 0.00008 0.00018 0.00019 -0.00007 -0.00007 -0.00018 -0.00018 -0.00325 -0.00331 -0.00334 -0.00313 -0.00319 -0.00322 2.40648 2.64933 2.70953 2.62938 2.64384 2.56888 2.62646 2.79080 2.79383 2.68106 2.83982 2.78564 2.68561 2.91973 2.10091 2.08054 2.68486 2.68675 2.62805 2.06193 2.72716 2.86539 2.63535 2.06465 2.07059 2.66848 2.07214 2.66017 2.06871 2.09095 2.08501 2.09046 2.67923 2.68598 2.87033 2.07372 2.07358 2.09012 2.09130 2.07942 2.08827 2.08235 2.09076 2.08634 2.08853 2.09306 1.87022 2.28360 2.12932 1.84204 2.07226 2.16429 2.04575 1.83561 2.14860 2.28460 1.94493 2.10731 2.23090 1.93161 2.06230 2.28928 1.99893 1.90759 1.88256 1.85493 1.95382 1.86087 2.13218 2.08964 2.06100 2.09262 2.03277 2.15511 2.07836 2.10344 2.10106 2.08674 2.05892 2.13752 2.13179 2.09828 2.05276 2.11648 2.07442 2.09213 2.10862 2.08547 2.08704 2.10821 2.06334 2.11157 1.94061 1.94781 1.93883 1.88319 1.87061 1.87954 2.05538 2.11671 2.11110 2.11527 2.08621 2.08140 2.11737 2.08477 2.08105 1.92890 1.93479 1.88590 1.89974 1.90942 1.90484 1.95132 1.89346 1.96054 1.87714 1.89543 1.88295 1.94664 1.94569 1.94025 1.88395 1.87554 1.86818 -0.02358 2.95441 3.10758 -0.19762 0.01467 -3.12513 -3.11762 0.02577 3.11718 -0.10028 -0.03616 3.02956 -0.01675 3.13390 0.00112 3.14060 0.03247 -3.13734 -3.06246 0.05091 2.13798 -2.03727 0.04930 -1.04711 1.06083 -3.13578 0.93060 2.99774 -1.20553 -2.16499 -0.09784 1.98207 0.02558 -3.12586 -2.93451 0.19723 1.40531 -0.67330 -2.68996 -1.94578 2.25879 0.24213 -2.58479 0.52703 0.56747 -2.60390 0.00180 -3.13926 -3.13756 0.00457 -0.73841 2.43084 1.36955 -1.74439 -2.88845 0.28080 -3.14121 0.06932 0.02969 -3.04297 -3.14084 -0.01186 -0.02782 3.10116 0.01861 3.13307 -3.04154 0.07291 0.00859 3.13136 -3.10590 0.01687 2.11334 0.00967 -2.08814 -1.05574 3.12377 1.02596 -0.01854 -3.14113 3.12249 -0.00009 -0.00691 -3.12142 3.06569 -0.04882 0.00311 3.14133 -3.12552 0.01270 -0.01797 3.09661 3.12394 -0.04467 0.01988 -3.11835 -3.12203 0.02293 0.28488 2.39222 -1.80802 -2.85638 -0.74905 1.33390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.006159 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.619858e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 13 5 7 10 6 7 13 21 22 6 8 9 12 13 24 25 15 16 11 26 14 17 14 27 28 19 29 20 30 31 32 33 19 20 23 34 35 36 37 38 39 40 41 42 43 44 1.2734 1.402 1.4338 1.3914 1.3991 1.3594 1.3899 1.4768 1.4784 1.4187 1.5028 1.4741 1.4212 1.5451 1.1117 1.101 1.4208 1.4218 1.3907 1.0911 1.4431 1.5163 1.3946 1.0926 1.0957 1.4121 1.0965 1.4077 1.0947 1.1065 1.1033 1.1062 1.4178 1.4213 1.5189 1.0974 1.0973 1.106 1.1067 1.1004 1.1051 1.1019 1.1064 1.104 1.1052 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 7 6 13 13 21 2 2 6 3 3 5 2 2 3 5 5 5 13 13 24 6 6 15 2 2 11 10 10 14 7 7 14 1 1 4 11 11 12 9 9 19 9 9 20 11 11 11 31 31 32 19 19 20 15 15 18 16 16 18 4 4 4 36 36 37 4 4 4 39 39 40 18 18 18 42 42 43 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 10 10 7 21 22 22 6 8 8 5 9 9 3 12 12 13 24 25 24 25 25 15 16 16 11 26 26 14 17 17 14 27 27 4 8 8 12 28 28 19 29 29 20 30 30 31 32 33 32 33 33 20 23 23 18 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.155 130.8423 122.0 105.5417 118.7298 124.0078 117.2104 105.1734 123.1035 130.9044 111.4364 120.7395 127.8216 110.6726 118.1609 131.1665 114.5257 109.2978 107.8665 106.2812 111.9445 106.6199 122.1655 119.7266 118.0867 119.8995 116.4721 123.4754 119.0806 120.5184 120.3826 119.5619 117.9687 122.4694 122.1385 120.2248 117.6167 121.2655 118.8562 119.8695 120.8151 119.4888 119.5789 120.7916 118.2195 120.9848 111.1894 111.6015 111.0859 107.8987 107.1783 107.6899 117.7643 121.2764 120.9593 121.196 119.5313 119.2547 121.316 119.4482 119.2355 110.5144 110.861 108.0575 108.8447 109.4054 109.1323 111.8043 108.4869 112.3287 107.5518 108.6047 107.8804 111.5345 111.4812 111.1666 107.9437 107.4573 107.0402 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 10 10 5 5 10 10 5 5 7 7 7 7 6 6 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 2 2 8 8 2 2 2 6 6 6 3 3 5 5 2 2 3 3 5 5 24 24 25 25 6 6 16 16 6 6 15 15 2 2 26 26 10 10 17 17 10 10 10 14 14 14 7 7 27 27 9 9 29 29 9 9 30 30 20 20 23 23 19 19 23 23 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 5 5 5 5 7 7 7 7 10 10 10 10 6 6 7 7 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 6 8 6 8 3 12 3 12 11 26 11 26 5 9 2 12 1 8 1 8 36 37 38 36 37 38 39 40 41 39 40 41 3 9 3 9 13 24 25 13 24 25 15 16 15 16 14 27 14 27 1 4 1 4 1 4 19 29 19 29 20 30 20 30 14 17 14 17 12 28 12 28 31 32 33 31 32 33 11 28 11 28 18 34 18 34 18 35 18 35 15 34 15 34 16 35 16 35 42 43 44 42 43 -1.3502 169.3034 178.0488 -11.2976 0.8401 -179.057 -178.6238 1.4791 178.6039 -5.7367 -2.0733 173.5861 -0.9583 179.5693 0.0636 179.9431 1.8435 -179.7798 -175.4561 2.9206 122.5832 -116.6424 2.9059 -59.9337 60.8406 -179.6111 53.2716 171.7114 -69.1255 -124.0658 -5.626 113.5371 1.4645 -179.1095 -168.1659 11.2601 80.5204 -38.5749 -154.1232 -111.4487 129.456 13.9076 -148.1067 30.1865 32.515 -149.1919 0.1004 -179.8692 -179.7717 0.2587 -42.3607 139.2301 78.4157 -99.9936 -165.5495 16.0413 -179.9756 3.9765 1.7044 -174.3434 -179.9589 -0.6823 -1.5967 177.68 1.0662 179.5117 -174.2749 4.1706 0.4923 179.415 -177.9553 0.9673 121.0712 0.5393 -119.6559 -60.5036 178.9645 58.7693 -1.0612 -179.9731 178.9069 -0.005 -0.3956 -178.8432 175.6486 -2.7989 0.1774 179.9845 -179.0791 0.7279 -1.0334 177.4183 178.9781 -2.5701 1.143 -178.6644 -178.8685 1.324 16.5089 137.2537 -103.4007 -163.4792 -42.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 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0.000000 4.149206 5.412797 5.877365 2.157015 4.090468 4.482290 6.317994 3.027793 4.031354 6.119497 7.502453 7.691548 2.948959 8.191878 2.990908 5.128913 8.477918 4.660208 3.410542 5.379205 3.235973 1.106374 5.587348 3.716947 2.292224 5.704259 8.451844 9.284476 2.393552 6.025637 9.201095 8.087131 9.145668 3.207072 6.410384 3.248591 3.743307 4.081524 1.795922 1.785212 0.000000 8.572931 8.490132 7.278394 7.274598 7.221404 6.366458 8.480632 7.228389 4.912280 9.746375 10.887460 9.794874 7.636863 10.896182 4.090404 4.636878 12.253940 2.181072 2.685812 3.462841 8.052886 6.542105 1.104046 8.133299 6.376778 9.863732 9.998425 11.898053 4.769061 5.602684 12.925258 12.262038 12.799427 2.441023 3.805579 7.507282 8.788004 8.687815 7.056577 6.825391 5.448115 0.000000 9.296702 8.590962 6.980226 8.329864 7.468128 6.357928 8.294234 7.784116 4.912439 9.938625 10.936730 9.489526 8.430112 10.718692 4.577939 4.152836 12.387150 2.181274 3.380869 2.783853 9.249814 7.704147 1.105186 8.655493 6.993455 10.241567 9.507311 11.645384 5.496736 4.883179 12.977625 12.546789 12.921069 3.669303 2.628823 8.813427 10.058184 9.774582 8.108026 8.167187 6.599990 1.786669 0.000000 9.034237 8.483145 7.183927 7.757356 7.245282 6.337457 8.409080 7.273971 4.891695 9.764236 10.869170 9.695846 7.998784 10.823864 4.427894 4.289886 12.259495 2.179174 3.188088 2.998677 8.767989 6.869069 1.107608 8.022093 6.325733 9.942405 9.859827 11.808537 5.303418 5.101099 12.800324 12.306730 12.914027 3.370995 3.035846 8.404641 9.433419 9.442771 7.117992 7.272363 5.788070 1.783090 1.779232 0.000000 0.3378683 0.1753829 0.1196491 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13946 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.347868320793 -974.321516918961 0.026351401832 -974.647411649459 -0.325894730498 -974.540237492184 0.107174157275 -974.767106494620 -0.226869002436 -974.791747103711 -0.024640609091 -974.793844150607 -0.002097046895 -974.794205564607 -0.000361414000 -974.794235544169 -0.000029979562 -974.794238743636 -0.000003199467 -974.794179812675 0.000058930960 -974.794180005087 -0.000000192411 -974.794180179177 -0.000000174090 -974.794180390033 -0.000000210856 -974.794180410343 -0.000000020310 -974.794180411109 -0.000000000765 -974.794180411212 -0.000000000103 -974.794180411174 0.000000000037 -974.794180411201 -0.000000000027 -974.794180411 19 9.715547935077e+02 -5.978668607077e+03 2.177469965453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 2818572288 MDV= 2129065135 LenX= 2129065135 LenY= 2128990710 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73775546e-01 -2.17635745e+00 1.53269525e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006545193 0.006720476 -0.046489527 -0.017976573 -0.024234965 0.007813371 0.025463907 0.028169819 -0.010038750 -0.006658408 0.022391202 0.003436860 -0.000350966 -0.021168321 0.010828832 -0.002219548 0.004040653 -0.000658042 -0.040211853 0.016754792 -0.006831471 0.006270132 -0.001868835 0.003264664 0.013106094 0.001809112 -0.000565354 0.021554263 -0.010871100 0.003527883 -0.024280765 0.033146375 -0.011222022 0.029867951 0.017776795 -0.005825922 0.005667612 -0.019101763 0.026308326 -0.031457484 -0.026058379 0.009194543 0.001706245 -0.004714173 -0.011041229 0.001734993 0.002063532 0.010110073 0.000248260 -0.006854089 0.002529934 0.014395250 0.002099202 -0.000727571 -0.003884952 -0.002823375 -0.007103827 -0.003095845 0.002212410 0.008225249 -0.000990960 0.006300142 0.001213357 0.002055601 -0.007640461 -0.004007429 0.008550608 0.003201931 -0.001007180 -0.004481583 -0.002169246 0.007159562 0.004332783 0.001354243 0.004410557 0.003257707 -0.006269427 0.001177540 0.004032095 0.005513485 -0.002029975 -0.006752327 0.002594718 -0.001116218 -0.005756102 -0.000906892 -0.002524556 -0.005464570 0.002150223 0.002932623 -0.005286776 0.003449808 0.003343824 -0.000492530 -0.005871221 0.001917464 -0.005072205 0.000472624 -0.004771461 0.004814356 -0.001199721 -0.004600269 0.005051226 0.002040320 0.004342688 0.007361712 -0.006151922 -0.001733961 -0.004101883 -0.009055907 -0.000557244 -0.001397117 0.005082597 -0.002920021 -0.001256707 0.005703682 0.000771316 -0.003349764 -0.008004079 0.005774829 0.007990503 -0.004829158 0.005576659 0.003570726 -0.001426581 -0.005171714 0.003645896 0.002194435 0.004973799 0.006406188 -0.006022961 0.002109788 0.046489527 0.011249250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.824766850188 -974.824793556210 -0.000026706022 -974.824793480124 0.000000076086 -974.824793600273 -0.000000120149 -974.824793618245 -0.000000017971 -974.824793620076 -0.000000001832 -974.824793620256 -0.000000000180 -974.824793620253 0.000000000003 -974.824793620267 -0.000000000014 -974.824793620 9 9.699653514076e+02 -5.924053011716e+03 2.150983911168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 2818572288 MDV= 2129065135 LenX= 2129065135 LenY= 2128990710 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731704 -14.066013 -14.043650 -13.972451 -10.002712 -9.953152 -9.945406 -9.936575 -9.935066 -9.929102 -9.925396 -9.923455 -9.918416 -9.911267 -9.908900 -9.908851 -9.907051 -9.901176 -9.899686 -9.896309 -9.894222 -9.893755 -9.890245 -0.947406 -0.937574 -0.858704 -0.823312 -0.773333 -0.759633 -0.720747 -0.701320 -0.691233 -0.669314 -0.667576 -0.654884 -0.637331 -0.626506 -0.607394 -0.561244 -0.553757 -0.543917 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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8.2339938,3.3111294,-11.5451232,-7.5665326,-1.6143712,-1.8912905 C01 [X(C19H21N3O1)] 0.4472645 -1.7420584 1.0348888 @ -0.000015783 0.000003524 -0.000017163 0.000033685 0.000008953 -0.000013605 0.000005130 0.000004422 0.000012837 0.000034654 0.000003852 -0.000033905 -0.000062404 -0.000021999 -0.000000668 -0.000013335 0.000026088 0.000004117 0.000011433 0.000004757 -0.000012500 0.000038295 0.000013977 -0.000022119 0.000009254 -0.000008472 -0.000009858 -0.000019429 -0.000012257 0.000011364 0.000009984 -0.000003826 0.000000777 -0.000005003 0.000001356 -0.000001493 -0.000012916 -0.000008989 0.000050059 0.000001980 -0.000000416 0.000000774 -0.000001118 0.000000850 -0.000001230 0.000003123 0.000003769 -0.000001498 -0.000000147 0.000000970 -0.000000824 0.000003020 -0.000007149 0.000000531 -0.000002004 0.000011772 -0.000016887 -0.000006661 -0.000002521 0.000017877 0.000021190 0.000001829 0.000017375 -0.000001846 -0.000013448 0.000022151 0.000005143 -0.000004853 0.000005864 -0.000006859 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AuxInfo=1/0/N:23,17,21,22,19,20,14,15,16,12,8,10,18,11,9,5,7,13,6,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:44O1NN2NC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s5;s6;s2;s10;s7;s1s4s8;s11s12;s9;s9;s11;;s15s18;s16s18;s4;s4;s18;s8;s8;s10;s12;s14;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000005732 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:23,17,21,22,19,20,14,15,16,12,8,10,18,11,9,5,7,13,6,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:44O1NN2NC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s5;s6;s2;s10;s7;s1s4s8;s11s12;s9;s9;s11;;s15s18;s16s18;s4;s4;s18;s8;s8;s10;s12;s14;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2121.inp" -scrdir="/scratch/" chk=000005732-Freq.chk nprocshared=8 mem=21GB #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 000005732 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000033 0.138555 0.026131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.778492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.2789493730 272 636 272 82 82 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:23,17,21,22,19,20,14,15,16,12,8,10,18,11,9,5,7,13,6,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:44O1NN2NC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s5;s6;s2;s10;s7;s1s4s8;s11s12;s9;s9;s11;;s15s18;s16s18;s4;s4;s18;s8;s8;s10;s12;s14;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264747 0.000000 4.954742 2.297825 0.000000 2.331630 4.695809 5.877558 0.000000 2.958434 1.401974 2.328318 3.721580 0.000000 4.144056 2.240445 1.399064 4.644712 1.418745 0.000000 4.515953 1.433831 1.359389 5.883933 2.281939 2.196474 0.000000 2.447403 2.554428 3.791182 2.511993 1.502755 2.657669 3.721612 0.000000 4.955080 3.683959 2.497718 4.823560 2.598199 1.474089 3.601830 3.314479 0.000000 3.172716 1.391401 3.610923 4.983570 2.540270 3.614391 2.471090 3.147604 5.028362 0.000000 4.366316 2.408153 4.185526 6.333197 3.760848 4.587977 2.844811 4.525038 6.057007 1.390705 0.000000 5.436121 2.449275 2.531994 7.085485 3.614061 3.601809 1.421161 4.965471 4.960850 2.842986 2.473167 0.000000 1.273415 3.358340 4.783859 1.389902 2.563828 3.697586 4.607401 1.545089 4.257099 3.606010 4.955564 5.745830 0.000000 5.372309 2.786353 3.745051 7.269028 4.167587 4.566769 2.433129 5.274559 6.013492 2.442885 1.443147 1.394567 5.881295 0.000000 4.740666 4.459560 3.744958 4.072396 3.168916 2.534059 4.690785 3.344172 1.420772 5.671435 6.848474 6.085506 3.895655 7.012608 0.000000 6.355671 4.688382 2.963120 6.180627 3.801844 2.504556 4.258772 4.595213 1.421760 6.068139 6.943259 5.455868 5.653989 6.665069 2.437632 0.000000 5.001934 3.802528 5.700089 7.058334 5.061579 6.031533 4.360749 5.549799 7.485717 2.524855 1.516295 3.854331 5.750958 2.568136 8.178837 8.423649 0.000000 7.203569 6.542597 5.191322 6.294523 5.348569 4.348175 6.423673 5.603700 2.874304 7.857525 8.928617 7.721026 6.303251 8.853799 2.465391 2.466130 10.343055 0.000000 5.993364 5.851596 4.918118 4.962946 4.557635 3.825295 5.990886 4.604975 2.463348 7.075890 8.248266 7.363246 5.079308 8.361248 1.412091 2.814063 9.587141 1.417797 0.000000 7.330925 6.023209 4.349469 6.794047 5.013440 3.801716 5.655465 5.574897 2.460119 7.392759 8.322652 6.848950 6.519792 8.068318 2.811858 1.407711 9.792064 1.421350 2.430611 0.000000 2.785881 5.758459 7.015121 1.476787 4.945662 5.861333 6.947203 3.876459 6.039516 5.866240 7.120880 8.053880 2.466982 8.125961 5.170190 7.412201 7.664620 7.336163 5.939505 7.960966 0.000000 3.698096 5.435859 6.313612 1.478438 4.254004 4.957608 6.531479 2.937282 4.794938 5.899298 7.286890 7.832909 2.533027 8.148184 3.897685 5.987085 8.095890 5.739105 4.481153 6.376780 2.522576 0.000000 8.546435 8.056871 6.677318 7.410512 6.841469 5.866841 7.930865 6.985643 4.393037 9.362406 10.446169 9.209291 7.603207 10.362995 3.861404 3.858204 11.855411 1.518906 2.559937 2.559005 8.347693 6.692622 0.000000 2.849012 2.738822 4.330053 3.060548 2.144399 3.393524 4.014613 1.111731 4.185211 2.950870 4.269058 5.086282 2.141583 5.177181 4.354831 5.339758 5.118229 6.479566 5.565100 6.360726 4.361794 3.405530 7.840644 0.000000 3.343207 3.388840 4.086656 2.628018 2.117929 2.781503 4.333179 1.100977 2.946110 4.160179 5.508606 5.666863 2.207007 6.139260 2.777585 4.127777 6.584431 4.824310 3.856562 4.914298 4.096238 2.475951 6.129574 1.774336 0.000000 2.512536 2.116614 4.410678 4.317375 2.797759 4.106824 3.427812 2.857938 5.392767 1.091124 2.190566 3.929164 3.006954 3.458439 5.796884 6.562841 2.791925 8.102732 7.181026 7.807032 5.105778 5.306106 9.571597 2.509550 3.933164 0.000000 6.416675 3.432512 2.828984 7.998377 4.442804 4.126214 2.160973 5.868783 5.323962 3.935152 3.478299 1.092566 6.693002 2.185056 6.544239 5.570132 4.750964 7.912577 7.723053 6.914775 8.975571 8.690961 9.350651 6.053816 6.470645 5.020136 0.000000 6.337288 3.881840 4.672819 8.312283 5.262345 5.605571 3.428850 6.356700 7.030519 3.426662 2.193065 2.160417 6.922531 1.095709 8.065550 7.595991 2.760985 9.841309 9.398836 8.995725 9.113768 9.222350 11.340611 6.210543 7.227376 4.363994 2.526962 0.000000 3.830016 4.233560 4.046461 3.094494 2.933360 2.761966 4.735226 2.831534 2.180537 5.281359 6.529951 6.119980 3.001692 6.878544 1.096528 3.432726 7.753791 3.451169 2.173710 3.906185 4.107283 3.148963 4.732288 3.915256 2.438344 5.244835 6.713036 7.948627 0.000000 6.801139 4.623519 2.638984 6.905645 4.024942 2.688947 3.921969 5.032056 2.166034 5.984264 6.678483 4.936397 6.209037 6.212868 3.423599 1.094711 8.178323 3.460992 3.908509 2.183284 8.169882 6.801717 4.741036 5.641313 4.708273 6.626894 4.898513 7.059912 4.329179 0.000000 5.955304 4.455572 6.218148 7.889541 5.729909 6.638638 4.878555 6.221978 8.094748 3.263855 2.176308 4.216761 6.591630 2.889902 8.886837 8.923888 1.106484 10.949692 10.279577 10.307461 8.576443 8.823150 12.459395 5.665810 7.196525 3.584919 5.004150 2.818778 8.543511 8.579856 0.000000 4.536169 4.023115 6.156232 6.519033 5.093622 6.246872 4.884565 5.280970 7.644202 2.634365 2.179065 4.650528 5.304291 3.491605 8.177868 8.696313 1.103338 10.441246 9.577287 10.018433 7.032643 7.578734 11.932496 4.754035 6.333369 2.442283 5.631741 3.833505 7.644094 8.570670 1.786636 0.000000 5.418202 4.444018 6.188391 7.623088 5.723953 6.615392 4.853115 6.294293 8.067392 3.254432 2.174807 4.188779 6.327407 2.876532 8.735598 9.012599 1.106220 10.921438 10.145804 10.380207 8.081471 8.771664 12.434702 5.986946 7.357652 3.537480 4.968697 2.806618 8.273056 8.763451 1.780742 1.784049 0.000000 6.195413 6.576887 5.865229 4.862489 5.244515 4.705549 6.856301 5.056694 3.452077 7.711288 8.941869 8.240593 5.260142 9.165368 2.173889 3.911033 10.211408 2.176011 1.097368 3.427642 5.644781 4.280170 2.764179 6.025468 4.289720 7.689915 8.656314 10.218118 2.494688 5.005231 10.956640 10.110415 10.747951 0.000000 8.378478 6.848401 5.003670 7.875283 5.939773 4.672584 6.330561 6.568119 3.448822 8.224781 9.065264 7.411050 7.580359 8.687185 3.909060 2.168992 10.553443 2.178930 3.427121 1.097290 9.054858 7.413813 2.760402 7.290814 5.906453 8.709805 7.341720 9.552267 5.002983 2.510834 11.002927 10.846191 11.142761 4.337567 0.000000 3.581638 6.396739 7.361855 2.132848 5.471869 6.175826 7.460325 4.519700 6.129941 6.666567 7.924219 8.622128 3.214326 8.821639 5.074006 7.445980 8.561931 7.050708 5.633919 7.831260 1.106040 2.809063 7.928450 5.167605 4.569686 6.004362 9.473596 9.821547 4.023498 8.295143 9.503110 7.994981 8.930207 5.169645 8.917837 0.000000 3.505124 6.496251 7.905976 2.137673 5.728110 6.736205 7.768396 4.502459 6.929675 6.459934 7.695581 8.842198 3.183037 8.808619 6.064861 8.282684 8.088198 8.153803 6.773372 8.807940 1.106689 2.821339 9.105263 4.769118 4.684369 5.583351 9.808206 9.775603 5.043105 9.034601 8.946693 7.339661 8.543794 6.427796 9.891350 1.799673 0.000000 2.268374 5.473235 6.873340 2.097418 4.889138 5.872029 6.654172 4.033611 6.256314 5.428220 6.574279 7.633593 2.492613 7.598491 5.539974 7.666803 7.023171 7.837564 6.455371 8.345026 1.100380 3.434217 8.940978 4.497440 4.508333 4.666386 8.565961 8.529567 4.454085 8.338956 7.995074 6.397728 7.324068 6.260596 9.440289 1.800806 1.798291 0.000000 4.035555 5.396136 6.404098 2.149562 4.285292 5.084673 6.540421 2.851817 5.032220 5.775785 7.145374 7.802855 2.841716 8.052411 4.364594 6.143519 7.900665 6.106726 4.992128 6.599305 3.295780 1.105059 7.082129 2.981176 2.334005 5.156650 8.688317 9.112892 3.783949 6.860144 8.517605 7.354438 8.681546 4.936751 7.582340 3.788028 3.372144 4.122538 0.000000 4.430510 6.489916 7.371751 2.105524 5.330557 6.010134 7.599709 4.014976 5.752616 6.885387 8.262887 8.892137 3.404409 9.173487 4.715149 6.903094 8.988188 6.351812 5.079743 7.151537 2.520087 1.101944 7.125811 4.423468 3.571449 6.218335 9.755343 10.238441 3.953827 7.774594 9.735135 8.398327 9.630314 4.656533 8.173681 2.579272 2.523260 3.592490 1.780417 0.000000 4.149206 5.412797 5.877365 2.157014 4.090468 4.482291 6.317994 3.027793 4.031354 6.119497 7.502452 7.691549 2.948958 8.191878 2.990909 5.128913 8.477918 4.660208 3.410542 5.379206 3.235972 1.106373 5.587349 3.716947 2.292224 5.704259 8.451844 9.284477 2.393552 6.025637 9.201094 8.087131 9.145668 3.207073 6.410385 3.248590 3.743306 4.081524 1.795922 1.785212 0.000000 8.572931 8.490132 7.278394 7.274598 7.221404 6.366458 8.480632 7.228388 4.912279 9.746376 10.887460 9.794874 7.636862 10.896181 4.090404 4.636878 12.253941 2.181072 2.685812 3.462840 8.052886 6.542105 1.104046 8.133299 6.376778 9.863732 9.998424 11.898053 4.769060 5.602684 12.925258 12.262039 12.799427 2.441023 3.805579 7.507282 8.788003 8.687815 7.056577 6.825391 5.448115 0.000000 9.296702 8.590962 6.980226 8.329864 7.468128 6.357927 8.294234 7.784115 4.912438 9.938625 10.936729 9.489526 8.430111 10.718691 4.577939 4.152836 12.387151 2.181274 3.380869 2.783852 9.249814 7.704146 1.105186 8.655492 6.993454 10.241567 9.507310 11.645384 5.496735 4.883179 12.977624 12.546789 12.921068 3.669302 2.628823 8.813426 10.058184 9.774582 8.108026 8.167186 6.599990 1.786669 0.000000 9.034237 8.483145 7.183926 7.757357 7.245282 6.337457 8.409080 7.273971 4.891694 9.764236 10.869169 9.695846 7.998784 10.823864 4.427894 4.289886 12.259495 2.179174 3.188089 2.998676 8.767989 6.869069 1.107608 8.022093 6.325732 9.942405 9.859826 11.808537 5.303418 5.101098 12.800324 12.306731 12.914026 3.370995 3.035846 8.404641 9.433419 9.442771 7.117992 7.272364 5.788071 1.783091 1.779231 0.000000 C19H21N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:23,17,21,22,19,20,14,15,16,12,8,10,18,11,9,5,7,13,6,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1/rA:44O1NN2NC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2s3;s5;s6;s2;s10;s7;s1s4s8;s11s12;s9;s9;s11;;s15s18;s16s18;s4;s4;s18;s8;s8;s10;s12;s14;s15;s16;s17;s17;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3378683 0.1753829 0.1196491 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= 16290 NPrTT= 83167 LenC2= 13946 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.409478540915 -974.331243419906 0.078235121009 -974.675303261919 -0.344059842013 -974.622134969707 0.053168292212 -974.783931153768 -0.161796184061 -974.821902701088 -0.037971547320 -974.823903121886 -0.002000420798 -974.824713087100 -0.000809965214 -974.824783289227 -0.000070202128 -974.824786958316 -0.000003669089 -974.824752586658 0.000034371657 -974.824752394530 0.000000192128 -974.824752979580 -0.000000585050 -974.824753118127 -0.000000138547 -974.824753151891 -0.000000033764 -974.824753153114 -0.000000001223 -974.824753153225 -0.000000000111 -974.824753153220 0.000000000005 -974.824753153248 -0.000000000029 -974.824753153 19 9.699656283456e+02 -5.924053766337e+03 2.150984435465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680678. IVT= 244850 IEndB= 244850 NGot= 2818572288 MDV= 2129064683 LenX= 2129064683 LenY= 2128990258 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448856. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 9.27D+02 1.47D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.35D+02 2.40D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 7.22D-01 7.18D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.75D-04 1.30D-03. 89 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.45D-08 1.95D-05. 10 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.14D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.28D-15 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.419 -12.884 242.875 -4.204 2.144 125.677 694.010 -26.083 462.338 -15.857 12.228 216.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3656.400S 2017-04-14T01:52:13.000+02:00 -18.73170 -14.06600 -14.04365 -13.97245 -10.00271 -9.95315 -9.94541 -9.93657 -9.93506 -9.92910 -9.92540 -9.92345 -9.91841 -9.91126 -9.90890 -9.90885 -9.90704 -9.90117 -9.89967 -9.89630 -9.89422 -9.89375 -9.89024 -0.94740 -0.93757 -0.85870 -0.82331 -0.77333 -0.75963 -0.72074 -0.70132 -0.69123 -0.66931 -0.66757 -0.65488 -0.63733 -0.62651 -0.60739 -0.56124 -0.55375 -0.54391 -0.53117 -0.50693 -0.49790 -0.46884 -0.45436 -0.44609 -0.43975 -0.43389 -0.42944 -0.41040 -0.40662 -0.40324 -0.40192 -0.39502 -0.38083 -0.37504 -0.37102 -0.37010 -0.36963 -0.36551 -0.36298 -0.35669 -0.35308 -0.34371 -0.33699 -0.33452 -0.33022 -0.31447 -0.31378 -0.31180 -0.29965 -0.28982 -0.28198 -0.27356 -0.22897 -0.22032 -0.21105 -0.20750 -0.20631 -0.18797 -0.17332 -0.05974 -0.03942 -0.03152 -0.02793 -0.01450 0.03978 0.05721 0.06822 0.08180 0.08812 0.09057 0.09732 0.10057 0.10255 0.10552 0.10710 0.11618 0.12313 0.12780 0.12875 0.14186 0.14642 0.14760 0.15303 0.15391 0.15778 0.15966 0.16498 0.16733 0.17369 0.17725 0.17971 0.18130 0.18847 0.19092 0.19497 0.20231 0.20671 0.20895 0.21646 0.23133 0.23541 0.24604 0.24631 0.25002 0.25401 0.25783 0.26276 0.27201 0.27490 0.28046 0.28281 0.29256 0.29523 0.29973 0.30812 0.31375 0.32095 0.32475 0.32972 0.33664 0.34552 0.34865 0.35094 0.35304 0.35847 0.36306 0.36561 0.37415 0.37474 0.38041 0.38335 0.38851 0.39346 0.39819 0.40354 0.40634 0.41160 0.42449 0.42712 0.43167 0.43799 0.44147 0.44968 0.45154 0.46572 0.46762 0.47511 0.48618 0.49714 0.50156 0.51744 0.52569 0.52672 0.53445 0.54041 0.54835 0.57120 0.57903 0.59573 0.60732 0.61231 0.63527 0.63571 0.64500 0.65159 0.66770 0.67150 0.68535 0.69272 0.70642 0.71629 0.72347 0.74847 0.77411 0.77606 0.79867 0.81138 0.83678 0.84273 0.86953 0.88132 0.89025 0.89260 0.91256 0.92146 0.94848 0.96015 0.96571 0.97250 0.98604 0.98896 1.00481 1.00836 1.02257 1.03123 1.03425 1.04639 1.05908 1.07416 1.07479 1.08488 1.08926 1.09267 1.10345 1.11066 1.12526 1.13535 1.15786 1.17974 1.18542 1.20628 1.21133 1.22972 1.26123 1.26867 1.29296 1.30365 1.32871 1.37015 1.39684 1.40960 1.45305 1.49199 1.49444 1.56738 1.72315 22.31627 22.39297 22.46024 22.49557 22.52274 22.53009 22.55818 22.58248 22.58824 22.59489 22.62192 22.64273 22.66184 22.68309 22.70939 22.72499 22.75140 22.76253 22.80335 31.48250 31.49793 31.60629 41.57028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.289438 -0.250201 -0.086956 -0.132188 0.371749 -0.091750 0.137079 -0.699154 0.324357 -0.362638 0.388240 -0.335774 0.270733 -0.287847 -0.390020 -0.388422 -0.815149 0.427600 -0.432624 -0.377606 -0.635799 -0.658218 -0.811554 0.253805 0.273874 0.283210 0.254134 0.237851 0.239558 0.266962 0.228988 0.227865 0.234087 0.226576 0.227625 0.229521 0.226005 0.287389 0.246564 0.239565 0.259127 0.221849 0.228909 0.232118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.289438 -0.250201 -0.086956 -0.132188 0.371749 -0.091750 0.137079 -0.171475 0.324357 -0.079428 0.388240 -0.081640 0.270733 -0.049997 -0.150462 -0.121461 -0.124208 0.427600 -0.206048 -0.149981 0.107116 0.087038 -0.128679 0.00000 -5.01402018e-01 1.64711915e+00 1.15865078e+00 3.85419162e+02 -1.28839085e+01 2.42875454e+02 -4.20360821e+00 2.14357955e+00 1.25677206e+02 -5.9026 -3.8326 -0.0004 -0.0003 0.0004 1.1577 18.1755 31.2471 31.9525 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7996 31.2232 31.9411 41.2986 50.8754 67.6120 75.0313 84.3180 115.1865 117.3878 133.7102 152.4074 164.6371 182.2734 202.3249 233.0052 240.1302 251.9507 271.6318 305.3726 332.9071 344.0453 366.0042 380.7395 392.5495 412.0710 432.3973 451.6980 484.8935 510.6227 538.5206 562.7192 584.9468 592.7362 617.3979 631.8980 647.9007 690.5397 722.5840 732.9975 742.2726 766.6357 793.7674 808.2256 817.4206 828.6143 834.3455 837.5146 855.6138 909.5163 947.4478 954.1832 959.3755 968.7671 981.2367 985.2493 1006.3832 1016.7904 1039.3181 1045.5936 1050.3206 1055.1875 1090.0807 1116.2093 1120.2022 1131.1361 1134.8195 1152.8750 1183.9021 1190.5841 1222.4415 1224.9417 1243.9904 1253.5852 1272.0400 1298.3599 1308.8344 1327.0942 1358.6082 1371.2132 1379.6667 1384.8164 1396.0912 1404.1038 1408.7849 1413.9502 1424.0230 1441.5071 1448.3548 1468.9185 1469.1594 1473.3908 1475.6106 1477.5553 1484.5923 1489.7850 1493.4868 1497.7796 1516.5737 1533.8583 1560.9238 1573.5710 1589.6430 1626.8692 1644.0976 2950.9562 2970.8866 2972.3981 2976.4490 2977.3225 3051.1159 3052.1448 3053.4050 3055.7040 3079.4185 3081.4280 3087.7641 3099.0661 3111.1846 3119.5860 3120.0007 3138.1335 3138.9037 3160.7219 3182.8384 3188.9640 1.0700 3.5507 4.1482 4.1114 4.1674 3.2379 3.8740 1.4596 1.4440 2.2176 2.1057 1.3324 3.4821 3.2472 3.5423 4.1473 3.4989 3.6272 3.1584 3.1140 2.8581 3.8430 4.4984 3.2567 3.3610 2.9344 2.8492 3.3636 5.5045 3.3007 3.4595 4.9701 4.4704 3.3993 5.6630 6.0816 5.6525 5.7457 5.5521 3.1839 4.6652 5.3823 5.2610 1.5148 3.7991 5.3875 1.5579 1.5632 1.2822 2.9728 3.0338 1.5222 1.3012 2.1296 1.3742 1.4170 2.4860 2.2088 2.3544 1.5572 1.5380 1.4574 1.2275 1.5338 1.8291 1.4648 1.3592 2.6548 2.6841 1.1140 2.9279 1.8523 4.6945 2.6078 1.9571 1.4460 1.3629 1.9622 4.4796 3.0830 2.6755 5.9022 1.2414 1.2998 3.1803 1.2045 4.1377 1.1533 1.1432 1.0505 1.0810 1.1103 1.1970 1.0939 1.0691 2.4575 1.0855 1.1480 4.3245 5.0243 6.1664 6.1124 6.4386 6.4369 6.6213 1.0688 1.0351 1.0382 1.0373 1.0365 1.1021 1.0956 1.0979 1.1014 1.0899 1.0994 1.0985 1.0982 1.0872 1.0976 1.0893 1.0955 1.0899 1.0951 1.0954 1.0939 0.0002 0.0020 0.0025 0.0041 0.0064 0.0087 0.0128 0.0061 0.0113 0.0180 0.0222 0.0182 0.0556 0.0636 0.0854 0.1327 0.1189 0.1357 0.1373 0.1711 0.1866 0.2680 0.3550 0.2782 0.3051 0.2936 0.3139 0.4043 0.7625 0.5071 0.5911 0.9273 0.9012 0.7036 1.2718 1.4307 1.3980 1.6142 1.7080 1.0079 1.5144 1.8638 1.9530 0.5830 1.4956 2.1794 0.6390 0.6460 0.5530 1.4489 1.6045 0.8166 0.7056 1.1776 0.7795 0.8104 1.4835 1.3454 1.4984 1.0031 0.9997 0.9561 0.8594 1.1259 1.3523 1.1042 1.0313 2.0790 2.2166 0.9304 2.5779 1.6375 4.2803 2.4145 1.8658 1.4362 1.3756 2.0361 4.8717 3.4153 3.0006 6.6688 1.4256 1.5098 3.7188 1.4188 4.9436 1.4119 1.4129 1.3354 1.3748 1.4202 1.5357 1.4071 1.3883 3.2136 1.4266 1.5174 5.8602 6.9646 8.8521 8.9173 9.5861 10.0376 10.5451 5.4835 5.3826 5.4042 5.4144 5.4133 6.0449 6.0134 6.0310 6.0591 6.0895 6.1503 6.1710 6.2144 6.2004 6.2936 6.2476 6.3560 6.3269 6.4459 6.5384 6.5543 0.2925 2.1670 2.4476 1.4051 2.2621 1.4684 1.9399 1.2021 0.0491 0.3957 0.4800 0.1389 0.2579 0.5625 0.3772 0.5657 1.5691 4.1894 4.0970 2.5089 1.8714 2.7066 10.2579 12.7974 5.6637 0.4159 4.5878 2.9946 0.8043 16.2858 4.5917 5.6526 7.3052 9.6489 4.6772 0.6322 1.3952 3.0970 2.4171 3.6240 0.2090 2.6123 1.2686 50.5648 14.5633 1.0530 37.8716 4.7540 6.0071 1.5505 4.6831 6.7255 0.7807 3.7770 1.2742 3.5101 0.0289 13.7213 18.5975 16.4660 12.2306 15.1402 0.3336 21.8263 54.4211 23.6332 2.1823 28.0322 25.0072 3.2626 0.3022 8.3265 25.0848 38.1555 1.6942 1.9140 5.6437 30.3932 12.9753 38.0897 56.0191 63.5048 4.1022 8.9611 5.1126 38.2542 7.4557 18.8773 20.6299 13.8758 12.6166 17.2150 9.1281 7.2689 5.8588 47.4136 2.9995 43.8415 7.5845 6.8072 15.5116 1.0090 235.4261 1.0573 0.7820 22.4350 55.3446 52.2945 56.6438 50.2350 32.6497 24.3184 21.1693 24.4798 7.6509 18.4902 17.9402 20.6483 20.1243 1.2290 30.7386 22.2141 11.0378 4.3226 5.1036 4.3527 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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