Gaussian 09 GINC-KIMIK2075 CBGUSER 000291307 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:22,20,21,18,16,17,15,14,11,9,19,5,4,7,13,12,6,10,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s1s2;s1s6;s5;s3s8;s6;s10;s9;s11s12;s12;s13;s13;s15;s3s18;s16;s17;s20s21;s4;s4;s5;s5;s7;s7;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15669.inp" -scrdir="/scratch/" chk=000291307.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291307 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 8 4 5 7 10 19 6 23 24 9 25 26 8 11 27 28 10 13 29 30 12 14 31 14 15 16 17 32 18 33 20 34 21 35 19 36 37 22 38 22 39 40 1.457 1.3688 1.4985 1.4967 1.4853 1.3873 1.3287 1.5045 1.1165 1.1138 1.5408 1.1114 1.1137 1.3869 1.4219 1.1108 1.1083 1.4459 1.5035 1.1079 1.1124 1.4241 1.3734 1.0902 1.4274 1.4323 1.4033 1.4035 1.0877 1.3709 1.0896 1.3975 1.0876 1.3972 1.0886 1.4349 1.0872 1.0971 1.3984 1.0888 1.3987 1.0889 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 10 2 2 2 6 6 23 2 2 2 9 9 25 4 4 8 1 1 1 2 2 27 1 1 6 5 5 5 13 13 29 3 3 8 6 6 14 10 10 14 9 9 16 11 11 12 12 12 18 13 13 20 13 13 21 15 15 19 3 3 18 16 16 22 17 17 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 5 7 7 19 6 23 24 23 24 24 9 25 26 25 26 26 8 11 11 2 27 28 27 28 28 6 10 10 13 29 30 29 30 30 8 12 12 14 31 31 14 15 15 16 17 17 12 32 32 18 33 33 20 34 34 21 35 35 19 36 36 18 37 37 22 38 38 22 39 39 21 40 40 115.9424 112.4235 111.1691 111.7552 118.1495 110.4146 106.5324 113.2967 109.525 109.7505 107.1736 108.838 113.1831 109.0837 110.133 108.8565 106.6498 120.4688 120.0614 119.4504 109.8247 101.1359 106.3264 110.684 115.5715 112.1935 123.1727 115.5572 121.2683 110.2672 110.5549 109.299 110.8593 111.064 104.6637 119.8877 122.3368 117.7755 121.0166 118.5688 120.4139 119.9904 117.5003 122.5092 120.2689 120.1772 119.5528 120.4895 120.8287 118.6811 119.7686 118.8269 121.4045 120.1017 120.0757 119.8225 120.112 119.979 119.9088 118.9238 121.8634 119.2128 123.3194 116.8934 119.7872 120.2312 119.8374 119.9314 120.2264 119.8329 119.9407 119.7757 120.121 120.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 8 7 7 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 19 19 10 10 2 2 23 23 24 24 2 2 2 25 25 25 26 26 26 4 4 11 11 4 4 8 8 1 1 6 6 5 5 29 29 30 30 3 3 8 8 6 6 31 31 10 10 15 15 10 10 14 14 9 9 17 17 9 9 16 16 12 12 33 33 13 13 34 34 13 13 35 35 15 15 36 36 16 16 38 38 17 17 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 10 10 19 19 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 2 27 28 6 10 6 23 24 6 23 24 9 25 26 9 25 26 1 27 28 1 27 28 8 12 18 37 8 11 8 11 8 11 13 29 30 13 29 30 13 29 30 1 10 1 10 14 31 14 31 3 12 3 12 16 17 16 17 16 17 14 15 14 15 12 32 12 32 11 32 11 32 18 33 18 33 20 34 20 34 21 35 21 35 19 36 19 36 22 38 22 38 22 39 22 39 3 37 3 37 21 40 21 40 20 40 20 40 -45.5194 -162.4965 80.1925 13.8362 -166.6495 -172.3761 68.777 -48.8139 -46.2351 -165.0819 77.3271 -78.3733 44.4284 162.9817 155.803 -81.3953 37.158 62.6974 173.5251 -57.5526 -170.7927 -59.965 68.9573 -179.7052 0.4025 -0.067 179.9295 14.7037 -163.6809 131.7129 -46.6717 -110.888 70.7274 -172.1854 64.8688 -49.8246 63.1971 -59.7487 -174.4421 -53.3978 -176.3436 68.963 2.0628 -177.4246 -179.5428 0.9698 177.7691 -1.9281 -0.6319 179.6709 0.1683 -179.9346 179.6927 -0.4102 -89.5013 90.1187 33.2664 -147.1136 149.1827 -31.1973 179.406 -0.4566 -0.4884 179.649 -0.2679 -179.9683 179.4237 -0.2767 0.8295 -179.4637 -179.315 0.3918 0.1748 -179.7265 -179.6842 0.4146 179.7687 -0.3896 0.1463 179.988 -179.7732 0.3947 -0.1505 -179.9825 0.1348 -179.8694 -179.9666 0.0292 -0.0782 179.8635 -179.9203 0.0214 0.0865 -179.8487 179.9187 -0.0166 -0.2009 179.8027 179.8033 -0.1932 0.0131 179.9293 -179.9285 -0.0123 -0.0173 -179.9335 179.9179 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11533 LenP2D= 36573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00283 0.00320 0.00543 0.00788 0.01413 0.01513 0.01552 0.01650 0.01696 0.01738 0.01792 0.01894 0.01928 0.01949 0.02030 0.02048 0.02058 0.02079 0.02082 0.02098 0.02105 0.02109 0.02114 0.02116 0.02119 0.02151 0.02198 0.02294 0.04240 0.04323 0.04475 0.05409 0.05485 0.06063 0.06725 0.07426 0.09101 0.09285 0.09707 0.10105 0.11618 0.11997 0.12727 0.12904 0.15750 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16054 0.16504 0.19067 0.20560 0.21996 0.22012 0.22069 0.22465 0.22655 0.23004 0.23401 0.23597 0.24646 0.24727 0.24990 0.25074 0.25598 0.28267 0.29522 0.31006 0.31886 0.32094 0.32256 0.32284 0.32376 0.32452 0.32585 0.32700 0.32814 0.33046 0.34007 0.34512 0.34799 0.34868 0.34943 0.34972 0.35014 0.35081 0.35099 0.35153 0.35869 0.36304 0.36727 0.38215 0.39563 0.39632 0.40668 0.41631 0.41667 0.42395 0.44975 0.45285 0.45832 0.45968 0.46117 0.47623 0.48588 0.49497 0.51902 0.57358 RFO step: Lambda=-2.67372020D-08. 1 2 3 0.00188635 0.00000181 0.00000000 0.00000085 0.00000052 0.00000052 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 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.79786 2.64046 2.79009 2.78841 2.75318 2.61786 2.54640 2.88112 2.08884 2.12188 2.93749 2.11484 2.09066 2.66118 2.70036 2.07844 2.11508 2.73268 2.87423 2.09127 2.08806 2.74063 2.63309 2.07387 2.70578 2.70815 2.68188 2.68180 2.07094 2.63808 2.07194 2.67076 2.07424 2.67063 2.07377 2.70561 2.06848 2.07299 2.67254 2.07125 2.67278 2.07118 2.07074 1.96670 2.02282 1.93922 2.01719 2.05372 1.92660 1.90217 1.95079 1.89680 1.92302 1.86253 1.96574 1.95672 1.88555 1.89672 1.88919 1.86613 2.11001 2.09048 2.08203 1.93853 1.83911 1.85114 1.92796 1.97841 1.92227 2.13360 2.04096 2.10861 1.94084 1.91092 1.87906 1.91661 1.93961 1.87521 2.07623 2.14098 2.06596 2.12512 2.06617 2.09179 2.09303 2.04676 2.14339 2.10954 2.10633 2.06658 2.09112 2.10710 2.08492 2.08979 2.08040 2.11299 2.11054 2.08376 2.08884 2.11014 2.08265 2.09037 2.07140 2.12062 2.09117 2.16370 2.02379 2.09569 2.09624 2.09303 2.09391 2.09665 2.09232 2.09420 2.08622 2.09853 2.09843 -0.86921 -2.95726 1.28755 0.25886 -2.87859 -3.12705 1.07419 -0.98019 -0.77820 -2.86015 1.36866 -1.21790 0.92785 2.97965 2.75183 -1.38561 0.66620 1.16229 -3.08669 -0.91982 -2.76930 -0.73509 1.43178 -3.14142 0.00642 -0.00256 3.13996 0.18334 -2.91856 2.26854 -0.83335 -1.97964 1.20166 -3.04408 1.11802 -0.91547 1.06015 -1.06094 -3.09443 -0.96056 -3.08165 1.16805 0.07863 -3.06727 -3.10248 0.03481 3.08118 -0.04481 -0.02135 3.13585 -0.02096 3.11465 3.12471 -0.02286 -1.49442 1.60539 0.62335 -2.56003 2.69572 -0.48765 3.13254 -0.00611 -0.00284 -3.14149 -0.00422 -3.13622 3.12154 -0.01046 0.01615 -3.13491 -3.12856 0.00357 0.00184 -3.13996 -3.13671 0.00467 3.10128 -0.05020 0.00054 3.13224 -3.10254 0.04765 -0.00172 -3.13472 0.00170 -3.14129 -3.13967 0.00052 -0.00038 3.13671 -3.13205 0.00504 0.00273 -3.13407 3.13569 -0.00110 -0.00146 3.13916 3.14151 -0.00105 0.00135 3.13777 -3.13573 0.00069 -0.00251 -3.13893 3.13428 -0.00214 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00042 0.00017 0.00019 0.00017 0.00019 0.00020 0.00022 0.00024 0.00029 0.00030 0.00011 0.00016 0.00018 0.00015 0.00020 0.00021 -0.00003 -0.00008 -0.00005 -0.00010 0.00011 0.00004 0.00014 0.00006 0.00018 -0.00009 0.00023 -0.00004 0.00137 0.00136 0.00133 0.00131 0.00127 0.00126 -0.00013 -0.00019 0.00016 0.00009 -0.00002 -0.00006 0.00006 0.00001 -0.00013 -0.00008 -0.00006 -0.00002 0.00010 0.00013 0.00004 0.00007 -0.00001 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00004 0.00018 0.00011 0.00015 0.00008 -0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00004 0.00004 -0.00043 0.00036 -0.00036 0.00043 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00014 -0.00008 -0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00007 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00013 0.00032 -0.00018 0.00040 0.00002 -0.00022 0.00011 -0.00004 0.00014 0.00001 0.00002 0.00003 0.00009 -0.00001 -0.00003 -0.00001 -0.00008 -0.00009 0.00013 -0.00004 0.00004 -0.00009 -0.00002 0.00010 0.00002 -0.00006 0.00009 -0.00013 0.00004 -0.00010 -0.00004 0.00009 0.00011 0.00005 -0.00011 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00007 -0.00002 -0.00004 0.00006 -0.00009 0.00009 0.00000 0.00002 -0.00007 0.00004 0.00002 0.00004 -0.00006 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00005 -0.00004 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00087 0.00079 0.00091 -0.00083 -0.00091 -0.00211 -0.00221 -0.00228 -0.00139 -0.00149 -0.00156 -0.00083 -0.00077 -0.00082 -0.00132 -0.00127 -0.00132 0.00031 0.00028 0.00029 0.00100 0.00097 0.00098 -0.00027 -0.00006 0.00025 -0.00032 0.00146 0.00134 0.00155 0.00144 0.00165 0.00154 -0.00084 -0.00089 -0.00078 -0.00096 -0.00100 -0.00090 -0.00084 -0.00089 -0.00078 -0.00036 -0.00028 -0.00024 -0.00016 0.00032 0.00025 0.00021 0.00015 0.00024 0.00004 0.00016 -0.00004 0.00292 0.00287 0.00288 0.00282 0.00284 0.00278 -0.00001 -0.00008 0.00019 0.00012 -0.00005 -0.00003 0.00002 0.00003 -0.00015 -0.00017 -0.00008 -0.00009 0.00005 0.00009 -0.00003 0.00001 -0.00006 -0.00013 -0.00001 -0.00008 0.00009 0.00001 0.00003 -0.00005 0.00012 0.00006 0.00008 0.00003 -0.00003 -0.00001 0.00004 0.00006 -0.00002 -0.00003 0.00007 0.00005 -0.00028 0.00031 -0.00023 0.00036 0.00004 0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 2.79788 2.64048 2.79005 2.78828 2.75310 2.61784 2.54643 2.88115 2.08881 2.12186 2.93756 2.11480 2.09066 2.66118 2.70033 2.07845 2.11508 2.73267 2.87423 2.09129 2.08804 2.74068 2.63310 2.07386 2.70574 2.70814 2.68190 2.68177 2.07094 2.63807 2.07193 2.67073 2.07423 2.67064 2.07376 2.70558 2.06848 2.07299 2.67254 2.07125 2.67276 2.07118 2.07073 1.96683 2.02314 1.93904 2.01759 2.05374 1.92639 1.90229 1.95075 1.89694 1.92303 1.86255 1.96577 1.95682 1.88554 1.89669 1.88918 1.86605 2.10992 2.09061 2.08199 1.93857 1.83901 1.85112 1.92806 1.97843 1.92221 2.13369 2.04083 2.10866 1.94074 1.91088 1.87915 1.91672 1.93966 1.87509 2.07624 2.14099 2.06594 2.12514 2.06623 2.09172 2.09301 2.04673 2.14345 2.10946 2.10642 2.06658 2.09114 2.10704 2.08497 2.08981 2.08044 2.11293 2.11054 2.08380 2.08880 2.11013 2.08265 2.09037 2.07143 2.12055 2.09121 2.16367 2.02375 2.09577 2.09624 2.09303 2.09391 2.09667 2.09230 2.09420 2.08621 2.09853 2.09843 -0.86834 -2.95647 1.28846 0.25802 -2.87950 -3.12916 1.07197 -0.98247 -0.77959 -2.86164 1.36711 -1.21873 0.92707 2.97883 2.75051 -1.38688 0.66488 1.16261 -3.08641 -0.91952 -2.76830 -0.73413 1.43276 3.14149 0.00636 -0.00231 3.13964 0.18479 -2.91721 2.27008 -0.83192 -1.97799 1.20320 -3.04492 1.11713 -0.91625 1.05919 -1.06195 -3.09532 -0.96140 -3.08254 1.16726 0.07827 -3.06755 -3.10272 0.03465 3.08150 -0.04455 -0.02114 3.13599 -0.02072 3.11469 3.12488 -0.02289 -1.49150 1.60825 0.62623 -2.55721 2.69856 -0.48487 3.13253 -0.00619 -0.00264 -3.14137 -0.00427 -3.13626 3.12156 -0.01043 0.01599 -3.13508 -3.12863 0.00347 0.00189 -3.13988 -3.13674 0.00468 3.10122 -0.05033 0.00053 3.13216 -3.10245 0.04765 -0.00169 -3.13477 0.00182 -3.14123 -3.13959 0.00055 -0.00040 3.13670 -3.13201 0.00510 0.00271 -3.13410 3.13576 -0.00105 -0.00175 3.13947 3.14128 -0.00069 0.00139 3.13781 -3.13571 0.00071 -0.00253 -3.13895 3.13427 -0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.007510 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064006e-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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 8 4 5 7 10 19 6 23 24 9 25 26 8 11 27 28 10 13 29 30 12 14 31 14 15 16 17 32 18 33 20 34 21 35 19 36 37 22 38 22 39 40 1.4806 1.3973 1.4765 1.4756 1.4569 1.3853 1.3475 1.5246 1.1054 1.1229 1.5545 1.1191 1.1063 1.4082 1.429 1.0999 1.1193 1.4461 1.521 1.1067 1.105 1.4503 1.3934 1.0974 1.4318 1.4331 1.4192 1.4191 1.0959 1.396 1.0964 1.4133 1.0976 1.4132 1.0974 1.4317 1.0946 1.097 1.4142 1.0961 1.4144 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 5 10 2 2 2 6 6 23 2 2 2 9 9 25 4 4 8 1 1 1 2 2 27 1 1 6 5 5 5 13 13 29 3 3 8 6 6 14 10 10 14 9 9 16 11 11 12 12 12 18 13 13 20 13 13 21 15 15 19 3 3 18 16 16 22 17 17 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 5 7 7 19 6 23 24 23 24 24 9 25 26 25 26 26 8 11 11 2 27 28 27 28 28 6 10 10 13 29 30 29 30 30 8 12 12 14 31 31 14 15 15 16 17 17 12 32 32 18 33 33 20 34 34 21 35 35 19 36 36 18 37 37 22 38 38 22 39 39 21 40 40 112.6838 115.8993 111.1093 115.5766 117.6693 110.3863 108.9866 111.772 108.6787 110.1807 106.7153 112.6288 112.1121 108.0339 108.6739 108.2428 106.9211 120.8945 119.7755 119.2915 111.0696 105.373 106.0625 110.4638 113.3546 110.1381 122.2464 116.9385 120.8147 111.2021 109.4878 107.6624 109.8137 111.1314 107.4413 118.9592 122.669 118.3708 121.7602 118.3831 119.8507 119.9219 117.2708 122.807 120.8679 120.6837 118.4064 119.8123 120.7281 119.4573 119.7362 119.1984 121.0654 120.9249 119.3908 119.6819 120.9021 119.3269 119.7692 118.6825 121.5024 119.8151 123.9711 115.9546 120.0743 120.1055 119.9219 119.9721 120.1293 119.8814 119.9887 119.5316 120.2367 120.231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 8 7 7 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 19 19 10 10 2 2 23 23 24 24 2 2 2 25 25 25 26 26 26 4 4 11 11 4 4 8 8 1 1 6 6 5 5 29 29 30 30 3 3 8 8 6 6 31 31 10 10 15 15 10 10 14 14 9 9 17 17 9 9 16 16 12 12 33 33 13 13 34 34 13 13 35 35 15 15 36 36 16 16 38 38 17 17 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 10 10 19 19 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 2 27 28 6 10 6 23 24 6 23 24 9 25 26 9 25 26 1 27 28 1 27 28 8 12 18 37 8 11 8 11 8 11 13 29 30 13 29 30 13 29 30 1 10 1 10 14 31 14 31 3 12 3 12 16 17 16 17 16 17 14 15 14 15 12 32 12 32 11 32 11 32 18 33 18 33 20 34 20 34 21 35 21 35 19 36 19 36 22 38 22 38 22 39 22 39 3 37 3 37 21 40 21 40 20 40 20 -49.8022 -169.4383 73.7713 14.8313 -164.9312 -179.1667 61.5465 -56.1605 -44.5877 -163.8745 78.4186 -69.7806 53.1616 170.7215 157.6681 -79.3896 38.1702 66.5946 -176.8543 -52.7016 -158.669 -42.1178 82.0349 180.0096 0.3677 -0.1469 179.9065 10.5043 -167.2209 129.9776 -47.7477 -113.4249 68.8498 -174.4127 64.0576 -52.4524 60.7421 -60.7876 -177.2976 -55.0361 -176.5658 66.9242 4.505 -175.7416 -177.7589 1.9945 176.5385 -2.5673 -1.2234 179.6708 -1.2009 178.4565 179.033 -1.3096 -85.6241 91.9818 35.7152 -146.6788 154.4535 -27.9405 179.4813 -0.35 -0.1626 -179.9939 -0.2419 -179.6924 178.8511 -0.5994 0.9253 -179.6172 -179.2532 0.2043 0.1055 -179.9067 -179.7205 0.2673 177.6905 -2.8764 0.0312 179.4643 -177.7622 2.73 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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12.385679 11.889685 0.000000 4.688742 7.015606 2.076774 7.064965 8.400687 5.771094 6.129203 4.514788 9.299015 3.317187 6.084215 3.890855 10.673411 5.320569 3.428807 11.691227 11.102283 2.197132 1.096981 12.964131 12.434633 13.310173 7.728070 7.694687 8.995764 8.467227 6.453540 6.365227 9.489586 8.894081 7.169969 5.975674 4.355037 11.583831 10.499483 2.525702 0.000000 9.112551 6.768978 11.760127 7.139188 5.381230 8.662866 7.769351 9.469937 4.734564 10.899426 9.445404 11.511497 3.454035 10.830056 12.940888 2.178114 3.916899 13.666286 13.070809 1.096060 3.438448 2.179503 6.828655 6.868959 4.912646 5.575278 7.736815 7.920208 4.814632 5.573536 9.044472 11.496908 13.523971 2.503580 5.014266 14.758004 13.773792 0.000000 8.584702 6.733589 11.139982 7.768804 5.443607 9.065356 7.488655 9.352269 4.731786 10.676143 10.175707 11.623445 3.453428 11.380134 12.934136 3.916311 2.177584 13.307797 12.426729 3.438500 1.096022 2.179765 7.551660 8.061125 5.753032 4.955488 6.968088 8.103187 5.531846 4.798744 10.169113 12.246763 13.716224 5.013899 2.504143 14.345370 12.876474 4.346326 0.000000 9.775317 7.620249 12.457248 8.374891 6.170766 9.841680 8.484382 10.390796 5.468158 11.804711 10.818145 12.615058 3.947810 12.145437 14.008158 3.444056 3.444262 14.553019 13.782451 2.182116 2.182170 1.095787 8.110517 8.356428 6.038728 5.953495 8.147633 8.841931 5.949317 5.965682 10.598162 12.922892 14.704596 4.347767 4.348468 15.630721 14.346081 2.513626 2.513915 0.000000 1.0396302 0.0956275 0.0904749 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11494 LenP2D= 36383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.51D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 239 239 239 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -918.016298776054 -918.116170241057 -0.099871465004 -918.262249394378 -0.146079153321 -918.264352798142 -0.002103403764 -918.288570604001 -0.024217805859 -918.290509178641 -0.001938574640 -918.290570174918 -0.000060996277 -918.290586160624 -0.000015985705 -918.290431061093 0.000155099530 -918.290438482616 -0.000007421522 -918.290436319432 0.000002163184 -918.290439019012 -0.000002699580 -918.290439091740 -0.000000072728 -918.290439093273 -0.000000001533 -918.290439093457 -0.000000000184 -918.290439093544 -0.000000000087 -918.290439094 16 9.143405446224e+02 -5.330084762734e+03 1.900429571699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50255718e-01 1.03041463e+00 -5.22926369e-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 8 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 0.001864871 -0.014500990 0.000897913 -0.002956855 -0.004522923 -0.020026952 -0.017184656 -0.002996610 -0.002811370 -0.010301190 -0.002871395 0.011457702 0.009585164 -0.004947466 0.011640837 -0.003398250 0.008566211 0.000004045 -0.001430578 -0.001973594 0.016365546 0.016186607 -0.004842089 0.002331410 0.002536754 0.002361412 0.007796248 -0.003936638 -0.007695115 0.000087252 -0.010284239 -0.000214841 -0.002663978 0.006566911 0.009371333 0.000753799 0.008113427 0.006200138 0.005289387 0.014700256 0.002589933 0.002274997 -0.008653310 0.015405923 -0.001658240 0.000410411 0.002168064 -0.002429423 0.001628015 -0.003531980 0.001836211 0.007836329 -0.018251232 0.001647531 0.012652778 0.001543323 0.002099491 -0.005652895 0.006928250 -0.007026883 -0.004955134 -0.009215213 0.004180170 -0.009822275 -0.001355962 -0.001393898 0.003512548 -0.002544811 -0.005381000 -0.003379542 -0.000801272 -0.003776504 0.000969331 0.001917994 -0.002548477 0.002528577 0.003874899 0.001458471 -0.006103575 0.007063082 -0.006964533 -0.003848036 0.001628072 -0.005741251 -0.001071834 -0.000267086 -0.003568256 -0.000047726 -0.002666544 -0.006035198 -0.002157360 0.004048124 -0.000101901 0.002759605 0.005152632 0.000509673 0.002561653 0.003847418 0.000315056 0.003546369 0.005073061 -0.001790272 0.003424039 -0.002806889 0.003529670 0.005132431 -0.000159582 0.000832123 -0.000387987 -0.000418765 -0.000100159 -0.002925012 0.003168329 -0.002755476 -0.002551954 -0.003682797 0.002114071 -0.005467033 -0.000641043 -0.000647835 0.020026952 0.006280156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.299479842657 -918.299506168021 -0.000026325363 -918.299506092121 0.000000075900 -918.299506233063 -0.000000140943 -918.299506248862 -0.000000015799 -918.299506250141 -0.000000001279 -918.299506250319 -0.000000000178 -918.299506250275 0.000000000044 -918.299506250283 -0.000000000008 -918.299506250 9 9.136632215704e+02 -5.306842772353e+03 1.889188153121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785901 -14.005235 -13.991974 -9.978002 -9.964185 -9.940889 -9.939485 -9.935265 -9.932223 -9.923270 -9.920875 -9.919928 -9.917762 -9.913487 -9.913383 -9.908570 -9.908167 -9.907192 -9.906766 -9.906698 -9.906085 -9.904377 -0.973851 -0.861763 -0.853318 -0.779812 -0.776336 -0.734529 -0.718373 -0.697110 -0.679770 -0.675252 -0.659553 -0.630558 -0.609291 -0.580856 -0.566144 -0.554147 -0.547479 -0.523704 -0.514483 -0.484014 -0.477655 -0.461434 -0.459374 -0.439479 -0.433579 -0.432934 -0.419507 -0.407939 -0.399819 -0.397793 -0.385056 -0.382379 -0.374063 -0.367023 -0.365560 -0.364102 -0.360943 -0.352526 -0.346323 -0.334349 -0.321072 -0.316266 -0.310732 -0.308313 -0.300835 -0.294884 -0.288787 -0.278607 -0.248181 -0.227848 -0.226982 -0.221143 -0.193385 -0.184750 -0.180619 -0.077891 -0.049172 -0.039879 -0.038915 -0.011274 0.035211 0.056164 0.068738 0.080208 0.086031 0.093748 0.100169 0.105296 0.112273 0.115242 0.119115 0.125125 0.128395 0.130677 0.132536 0.137477 0.138149 0.144739 0.152114 0.157423 0.158916 0.165988 0.171709 0.178156 0.180696 0.192136 0.198601 0.205342 0.211248 0.215396 0.221238 0.228019 0.230059 0.242253 0.246746 0.250962 0.253662 0.260889 0.264892 0.279683 0.281530 0.282143 0.288021 0.290992 0.299449 0.305137 0.314859 0.323514 0.330258 0.331698 0.335828 0.337994 0.341364 0.342820 0.348620 0.352225 0.360216 0.364965 0.367807 0.370071 0.375468 0.377276 0.381123 0.388632 0.390409 0.398121 0.400662 0.403627 0.407515 0.411193 0.416586 0.420699 0.428330 0.433763 0.439689 0.449403 0.452476 0.456413 0.466522 0.483755 0.486951 0.497991 0.504537 0.513650 0.535286 0.543830 0.550922 0.560387 0.565715 0.593125 0.604780 0.610226 0.618603 0.628801 0.634359 0.638727 0.660131 0.661435 0.677325 0.691823 0.710487 0.731592 0.739399 0.744352 0.762893 0.771323 0.777732 0.797583 0.829986 0.850357 0.855648 0.895632 0.899386 0.908567 0.912905 0.918010 0.921641 0.931063 0.944286 0.949495 0.961794 0.976979 0.990790 0.996080 1.023599 1.040556 1.052333 1.059197 1.098569 1.109063 1.115076 1.126327 1.133801 1.136318 1.150361 1.162199 1.186423 1.209689 1.214559 1.226234 1.230354 1.264464 1.271443 1.322380 1.365533 1.418040 1.423479 1.453784 1.498740 1.500555 1.547144 1.809790 22.300726 22.328766 22.463832 22.500835 22.529331 22.548783 22.551703 22.578550 22.587309 22.604820 22.632167 22.643855 22.670141 22.676192 22.683754 22.725782 22.744371 22.774994 22.787829 31.527979 31.552493 41.572549 29.115517 22.047981 22.045863 15.958942 15.954142 15.952998 15.956903 15.958617 15.955453 15.953488 15.954449 15.954071 15.955718 15.955084 15.954528 15.955975 15.955906 15.956322 15.954988 15.954258 15.955082 15.956229 2.427457 1.808049 1.896449 1.482525 1.583773 1.668218 1.484779 1.621521 1.712985 1.603053 1.644719 1.615549 1.674675 1.558013 1.596706 1.569478 1.430560 1.446756 1.448274 1.393027 1.379542 1.232660 1.083162 1.211095 1.382039 1.442413 1.185679 1.348536 1.218875 1.324119 1.265231 1.455460 1.191096 1.408173 1.172845 1.316667 1.297636 1.349166 1.255002 1.474936 1.369541 1.081552 1.505846 1.313197 1.454902 1.318336 1.288062 2.043171 1.572799 1.149768 1.204693 1.221724 1.909994 1.661020 1.713595 1.589838 1.463603 1.367786 1.440010 1.626536 1.702193 2.006948 1.248028 1.165539 1.443350 1.379280 1.279498 1.504120 1.267019 1.229417 1.497125 1.592879 1.353793 1.257157 1.332688 1.233718 1.211746 1.248972 1.343620 1.329031 1.436978 1.456700 1.406206 1.520677 1.351180 1.586173 1.604850 1.435434 1.223289 1.556657 1.236522 1.359819 1.420218 1.304590 1.517247 1.370704 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AuxInfo=1/0/N:22,20,21,18,16,17,15,14,11,9,19,5,4,7,13,12,6,10,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s1s2;s1s6;s5;s3s8;s6;s10;s9;s11s12;s12;s13;s13;s15;s3s18;s16;s17;s20s21;s4;s4;s5;s5;s7;s7;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000291307 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,20,21,18,16,17,15,14,11,9,19,5,4,7,13,12,6,10,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s1s2;s1s6;s5;s3s8;s6;s10;s9;s11s12;s12;s13;s13;s15;s3s18;s16;s17;s20s21;s4;s4;s5;s5;s7;s7;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16370.inp" -scrdir="/scratch/" chk=000291307-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291307 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 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000046 0.089335 0.027403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.222074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.6918464362 256 600 256 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 272.2160999999998 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0.000000 3.744473 5.096700 2.488245 4.380383 6.552142 2.857516 4.866700 2.487472 7.202717 1.450279 2.444457 0.000000 6.133774 3.853701 8.718788 4.551698 2.537681 5.971594 4.975105 6.569296 1.520976 7.961989 6.952094 8.706375 0.000000 4.248188 4.914710 3.778304 3.848152 6.264816 2.465664 5.030917 2.851821 6.754937 2.495019 1.393369 1.431835 8.245923 0.000000 4.885577 6.474847 2.856729 5.812414 7.941593 4.289698 6.135875 3.780191 8.586138 2.462050 3.773675 1.433094 10.094128 2.515443 0.000000 7.074626 4.699313 9.680640 5.130823 3.349349 6.638233 5.812992 7.406058 2.557812 8.824302 7.490023 9.463428 1.419188 8.851375 10.883305 0.000000 6.693464 4.670345 9.259656 5.620490 3.404899 6.933100 5.601744 7.321416 2.555445 8.669597 8.008809 9.539852 1.419150 9.230542 10.878783 2.438099 0.000000 5.032677 6.992839 2.453918 6.589129 8.465235 5.098365 6.423881 4.237137 9.209131 2.791099 4.890476 2.446884 10.690314 3.775298 1.396010 11.579490 11.342687 0.000000 4.097566 6.305446 1.347497 6.189549 7.740433 4.820240 5.544694 3.660016 8.594055 2.338487 5.024407 2.794034 10.017914 4.224278 2.432559 10.981749 10.553651 1.431747 0.000000 8.322872 6.002613 10.979015 6.518304 4.584785 8.027869 7.012570 8.748083 3.859795 10.175413 8.897365 10.856604 2.464363 10.260741 12.275781 1.413304 2.820855 12.941136 12.294659 0.000000 8.000962 5.980108 10.609046 6.911300 4.625868 8.273995 6.838501 8.676562 3.857992 10.041394 9.339257 10.923498 2.463990 10.590286 12.271817 2.820314 1.413234 12.729322 11.913150 2.443857 0.000000 8.737061 6.552748 11.404757 7.299981 5.114978 8.760109 7.465480 9.318921 4.372404 10.729909 9.738289 11.527116 2.852028 11.059439 12.919362 2.450031 2.450376 13.475454 12.725786 1.414247 1.414375 0.000000 3.803600 2.112746 5.682101 1.105365 2.772310 2.150757 3.352995 3.309329 2.821734 4.516968 2.754517 4.813266 4.246141 4.082844 6.218301 4.800614 5.374205 7.098384 6.817102 6.213910 6.667863 7.028573 0.000000 3.611196 2.161145 5.636910 1.122852 2.783225 2.183218 2.865409 3.244565 3.561428 4.516781 2.928940 4.907513 4.762158 4.247020 6.323480 5.050602 5.957356 7.155814 6.809815 6.391570 7.131583 7.321725 1.787901 0.000000 4.330303 2.161696 6.984475 2.765523 1.119127 4.176726 2.946167 4.747315 2.186954 6.189683 5.282260 6.974650 2.780454 6.572373 8.385275 3.106537 3.830517 8.976545 8.304821 4.290278 4.841931 5.035270 3.111400 2.574629 0.000000 3.862485 2.100477 6.588351 3.419751 1.106327 4.560043 2.578359 4.685181 2.171864 6.073675 5.876087 7.112897 2.722838 7.013096 8.446923 3.680803 3.143367 8.809926 7.931143 4.697069 4.288386 4.952513 3.788916 3.736070 1.788052 0.000000 2.065227 2.110159 4.699048 3.380151 2.634671 3.796454 1.099865 3.288682 3.972450 4.482537 5.222294 5.752464 4.908715 6.043399 6.942322 5.847575 5.276568 7.065766 6.029260 6.914714 6.438442 7.176564 4.197036 3.819471 3.189733 2.248700 0.000000 2.088491 2.160599 4.479020 2.674715 2.981264 2.954884 1.119252 2.732852 4.440774 3.954780 4.239848 4.998927 5.499026 5.099766 6.250234 6.114361 6.246440 6.578314 5.764465 7.281287 7.393357 7.856701 3.741396 2.687897 3.035542 3.159512 1.819360 0.000000 5.148019 2.811962 7.462823 2.876077 2.188328 4.257740 4.238817 5.151154 1.106654 6.478767 5.003481 6.971115 2.163130 6.320242 8.367115 2.719361 3.400431 9.139982 8.688075 4.106868 4.587018 4.873015 2.249484 3.193274 2.517968 3.087649 4.638910 4.741108 0.000000 4.676050 2.693461 6.996199 3.429947 2.163217 4.539435 3.925587 4.997093 1.104951 6.267104 5.531622 7.005814 2.178538 6.676956 8.324037 3.438119 2.705073 8.872701 8.232054 4.620449 4.102627 4.889326 3.041397 4.124865 3.084841 2.518967 4.000665 4.762165 1.782867 0.000000 4.627351 4.151633 5.330396 2.731795 5.177000 2.176530 4.782543 3.432197 5.437983 3.945745 1.097445 3.441546 6.823818 2.160579 4.670642 7.193731 7.992249 5.877956 6.102068 8.588055 9.268603 9.536420 2.620181 2.875680 5.294389 6.141276 5.848171 4.806849 4.757161 5.598162 0.000000 5.343976 5.898059 4.670812 4.723074 7.190395 3.460118 6.094652 3.947704 7.574466 3.485396 2.168625 2.189627 9.047141 1.095895 2.758617 9.574550 10.082892 4.144948 4.889084 10.982813 11.429609 11.842280 4.814821 5.022067 7.445179 7.997495 7.121683 6.118356 7.029378 7.513118 2.499615 0.000000 5.868582 7.262402 3.953146 6.440958 8.704918 4.942030 7.044347 4.669396 9.259873 3.460537 4.138790 2.188367 10.774530 2.754793 1.096423 11.497578 11.624725 2.175002 3.440351 12.904094 13.017767 13.612496 6.738180 6.886278 9.102256 9.293098 7.907057 7.117325 8.931809 9.021282 4.855451 2.543446 0.000000 7.002438 4.597293 9.530548 4.727245 3.408175 6.241511 5.757447 7.162801 2.760966 8.564810 6.954366 9.076662 2.178965 8.341395 10.505398 1.097639 3.434092 11.298679 10.805622 2.176832 3.917914 3.442135 4.365108 4.473325 2.939881 4.004350 5.981808 5.922807 2.529652 3.767872 6.543076 8.993880 11.050477 0.000000 6.297709 4.542426 8.752054 5.630752 3.502710 6.786927 5.369235 7.004311 2.755795 8.276939 7.916012 9.216581 2.178032 9.042480 10.495624 3.433441 1.097392 10.860893 10.015354 3.918227 2.177507 3.442788 5.425512 6.145546 4.191743 3.080027 4.944082 6.161028 3.717112 2.484238 8.024441 9.933008 11.283609 4.341994 0.000000 6.085661 8.083011 3.423509 7.675470 9.554245 6.177593 7.491408 5.330387 10.284863 3.884351 5.887783 3.452262 11.767548 4.686414 2.178050 12.667565 12.398670 1.094591 2.192360 14.030022 13.787279 14.553433 8.162010 8.229599 10.069528 9.881170 8.098328 7.630873 10.210525 9.920829 6.831087 4.882587 2.533751 12.385679 11.889685 0.000000 4.688743 7.015606 2.076775 7.064966 8.400688 5.771094 6.129203 4.514788 9.299015 3.317187 6.084215 3.890855 10.673411 5.320569 3.428807 11.691228 11.102283 2.197132 1.096981 12.964132 12.434634 13.310173 7.728070 7.694687 8.995764 8.467228 6.453540 6.365227 9.489586 8.894081 7.169970 5.975675 4.355037 11.583832 10.499483 2.525702 0.000000 9.112550 6.768977 11.760127 7.139188 5.381230 8.662865 7.769351 9.469937 4.734564 10.899426 9.445404 11.511497 3.454036 10.830056 12.940887 2.178114 3.916899 13.666286 13.070808 1.096060 3.438448 2.179503 6.828655 6.868959 4.912645 5.575278 7.736815 7.920208 4.814632 5.573536 9.044472 11.496908 13.523970 2.503580 5.014266 14.758004 13.773792 0.000000 8.584701 6.733589 11.139982 7.768805 5.443607 9.065356 7.488655 9.352269 4.731786 10.676143 10.175708 11.623445 3.453428 11.380135 12.934137 3.916311 2.177584 13.307797 12.426728 3.438501 1.096022 2.179765 7.551660 8.061125 5.753031 4.955488 6.968088 8.103187 5.531847 4.798745 10.169113 12.246763 13.716224 5.013900 2.504143 14.345371 12.876474 4.346326 0.000000 9.775317 7.620250 12.457248 8.374892 6.170766 9.841680 8.484382 10.390796 5.468158 11.804712 10.818145 12.615058 3.947810 12.145437 14.008159 3.444056 3.444263 14.553020 13.782451 2.182117 2.182170 1.095787 8.110518 8.356428 6.038728 5.953495 8.147634 8.841932 5.949318 5.965682 10.598163 12.922892 14.704596 4.347767 4.348468 15.630721 14.346082 2.513626 2.513915 0.000000 C19H18N2O 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 0 272.2160999999998 AuxInfo=1/0/N:22,20,21,18,16,17,15,14,11,9,19,5,4,7,13,12,6,10,8,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:40ONN2CCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s1s2;s1s6;s5;s3s8;s6;s10;s9;s11s12;s12;s13;s13;s15;s3s18;s16;s17;s20s21;s4;s4;s5;s5;s7;s7;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0396301 0.0956275 0.0904749 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= 14196 NPrTT= 72906 LenC2= 11494 LenP2D= 36383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.51D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 239 240 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -918.042896417129 -918.134964662979 -0.092068245849 -918.270600787571 -0.135636124593 -918.276151941079 -0.005551153507 -918.297030294224 -0.020878353145 -918.299517593288 -0.002487299064 -918.299595198563 -0.000077605276 -918.299610178575 -0.000014980012 -918.299516623353 0.000093555222 -918.299521967959 -0.000005344607 -918.299519865489 0.000002102471 -918.299522713602 -0.000002848114 -918.299522775521 -0.000000061918 -918.299522777272 -0.000000001752 -918.299522777472 -0.000000000199 -918.299522777498 -0.000000000026 -918.299522777495 0.000000000002 -918.299522777 17 9.136631377868e+02 -5.306842613328e+03 1.889188106327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 6.71D+02 1.15D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.79D+02 2.68D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.27D+00 8.69D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.44D-04 1.79D-03. 86 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 9.67D-08 2.65D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 9.75D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.51D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.954 9.579 212.807 26.570 8.725 121.371 568.060 27.215 486.321 65.152 24.177 210.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4521.400S 2018-04-11T10:03:05.000+02:00 -18.78590 -14.00523 -13.99198 -9.97800 -9.96418 -9.94089 -9.93949 -9.93527 -9.93223 -9.92327 -9.92087 -9.91993 -9.91776 -9.91349 -9.91339 -9.90857 -9.90817 -9.90719 -9.90677 -9.90670 -9.90608 -9.90438 -0.97385 -0.86177 -0.85332 -0.77981 -0.77634 -0.73453 -0.71837 -0.69711 -0.67977 -0.67525 -0.65955 -0.63056 -0.60929 -0.58085 -0.56614 -0.55415 -0.54748 -0.52370 -0.51448 -0.48401 -0.47766 -0.46144 -0.45937 -0.43948 -0.43358 -0.43293 -0.41951 -0.40794 -0.39982 -0.39779 -0.38506 -0.38238 -0.37407 -0.36702 -0.36556 -0.36410 -0.36094 -0.35252 -0.34632 -0.33435 -0.32107 -0.31627 -0.31073 -0.30831 -0.30083 -0.29488 -0.28879 -0.27861 -0.24818 -0.22785 -0.22698 -0.22114 -0.19339 -0.18475 -0.18062 -0.07789 -0.04917 -0.03988 -0.03891 -0.01127 0.03521 0.05616 0.06873 0.08021 0.08603 0.09374 0.10017 0.10529 0.11227 0.11524 0.11911 0.12513 0.12839 0.13068 0.13253 0.13747 0.13815 0.14473 0.15211 0.15743 0.15891 0.16598 0.17171 0.17815 0.18070 0.19213 0.19860 0.20534 0.21125 0.21540 0.22123 0.22802 0.23005 0.24225 0.24674 0.25096 0.25365 0.26094 0.26489 0.27968 0.28153 0.28212 0.28804 0.29099 0.29945 0.30512 0.31485 0.32352 0.33027 0.33170 0.33584 0.33800 0.34138 0.34282 0.34862 0.35221 0.36022 0.36496 0.36781 0.37006 0.37546 0.37728 0.38115 0.38863 0.39040 0.39809 0.40064 0.40359 0.40751 0.41118 0.41659 0.42069 0.42832 0.43376 0.43969 0.44938 0.45246 0.45641 0.46651 0.48374 0.48695 0.49797 0.50451 0.51364 0.53526 0.54381 0.55094 0.56038 0.56572 0.59313 0.60477 0.61022 0.61859 0.62879 0.63436 0.63876 0.66011 0.66150 0.67732 0.69183 0.71049 0.73159 0.73940 0.74434 0.76290 0.77133 0.77770 0.79755 0.82997 0.85035 0.85565 0.89563 0.89939 0.90858 0.91290 0.91801 0.92166 0.93106 0.94429 0.94948 0.96179 0.97703 0.99079 0.99608 1.02363 1.04059 1.05232 1.05918 1.09856 1.10905 1.11511 1.12634 1.13383 1.13633 1.15038 1.16221 1.18642 1.20969 1.21456 1.22623 1.23036 1.26446 1.27146 1.32237 1.36553 1.41807 1.42349 1.45380 1.49875 1.50059 1.54714 1.80980 22.30072 22.32877 22.46383 22.50084 22.52934 22.54878 22.55171 22.57855 22.58731 22.60482 22.63217 22.64386 22.67014 22.67619 22.68376 22.72578 22.74437 22.77500 22.78783 31.52798 31.55249 41.57255 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 O 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 -0.198609 -0.101627 0.022759 -0.454324 -0.362385 0.318406 -0.296506 0.068578 -0.574542 -0.184066 -0.397680 0.470645 0.497304 -0.463251 -0.332631 -0.410129 -0.413691 -0.182324 -0.379526 -0.228430 -0.226196 -0.242065 0.237945 0.201614 0.201314 0.227005 0.235315 0.199594 0.216726 0.231387 0.228529 0.232388 0.244602 0.230328 0.236193 0.227746 0.241269 0.224423 0.225408 0.228506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C C C C C C C C C -0.198609 -0.101627 0.022759 -0.014765 0.065934 0.318406 0.138403 0.068578 -0.126429 -0.184066 -0.169151 0.470645 0.497304 -0.230863 -0.088029 -0.179801 -0.177498 0.045422 -0.138257 -0.004008 -0.000788 -0.013559 0.00000 4.58790434e-01 1.16977281e+00 3.06628730e-01 3.45953547e+02 9.57911555e+00 2.12806942e+02 2.65702801e+01 8.72490861e+00 1.21370994e+02 -4.1605 -3.5590 0.0002 0.0007 0.0007 9.5633 16.4942 17.6673 30.0739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4227 17.2287 30.0378 49.9966 76.4243 100.8606 112.5401 149.7532 173.2072 200.7011 233.8467 257.3218 296.0737 324.2313 336.2917 358.7846 385.0848 404.0674 426.4390 454.9051 481.2310 495.6644 506.0776 532.7434 539.2951 573.1553 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