Gaussian 09 GINC-KIMIK2075 CBGUSER 000270686 EM64L-G09RevD.01 16-Mar-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 322.2548999999998 0 1 AuxInfo=1/0/N:24,26,8,17,18,9,10,12,13,22,23,14,15,19,20,25,7,5,6,11,21,16,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.1/rA:47O1NN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;s5;s5;s2;s6;s6;s9s11;s10s11;s3;s7;s7;s12s16;s13s16;s4;s17s21;s18s21;s8;s1s2;s25;s8;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s24;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20438.inp" -scrdir="/scratch/" chk=000270686.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 000270686 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 24 25 26 26 26 25 11 25 44 4 16 21 6 9 10 12 13 8 17 18 24 27 28 14 29 15 30 14 15 19 31 20 32 33 34 19 20 22 35 23 36 37 38 22 23 39 40 41 42 43 26 45 46 47 1.2132 1.4308 1.4154 1.0217 1.2559 1.4429 1.4412 1.4773 1.4043 1.4045 1.4055 1.4052 1.5052 1.4047 1.4046 1.5284 1.1097 1.1097 1.3931 1.0906 1.3933 1.0913 1.4118 1.4061 1.3936 1.0896 1.3937 1.0899 1.0868 1.0962 1.4091 1.4075 1.3936 1.0889 1.3936 1.0889 1.0913 1.092 1.4093 1.4078 1.0913 1.0919 1.097 1.0955 1.0969 1.5039 1.0979 1.1041 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 11 11 25 4 3 6 6 9 5 5 12 8 8 17 7 7 7 24 24 27 5 5 14 5 5 15 2 2 14 6 6 19 6 6 20 9 9 11 10 10 11 3 3 19 7 7 22 7 7 23 12 12 16 13 13 16 4 4 22 17 17 21 18 18 21 8 8 8 41 41 42 1 1 2 25 25 25 45 45 46 2 2 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 25 44 44 16 21 9 10 10 12 13 13 17 18 18 24 27 28 27 28 28 14 29 29 15 30 30 14 15 15 19 31 31 20 32 32 11 33 33 11 34 34 19 20 20 22 35 35 23 36 36 16 37 37 16 38 38 22 23 23 21 39 39 21 40 40 41 42 43 42 43 43 2 26 26 45 46 47 46 47 47 126.1667 115.4541 118.3791 117.7474 117.8677 120.2808 120.3719 119.3473 120.1485 120.1333 119.7182 120.215 120.2245 119.5589 110.9019 110.4572 110.4448 109.8579 109.8574 105.1715 120.595 119.7476 119.6558 120.7895 119.7602 119.4489 117.302 122.5503 120.1477 120.3736 119.7622 119.8614 120.3301 119.7849 119.8834 119.5952 119.5487 120.856 119.5247 120.0559 120.4194 114.3983 125.4561 120.1429 120.5015 119.8616 119.6366 120.4609 119.8837 119.6553 119.6756 120.5547 119.7697 119.759 120.3781 119.8629 114.441 125.5176 120.0399 119.6787 120.5593 119.762 119.7596 120.4082 119.8322 111.4444 111.2368 111.4446 107.6775 107.1483 107.6801 122.6305 123.8272 113.5423 112.6485 109.5972 112.6468 106.7135 108.1846 106.7136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 25 25 44 44 11 11 44 44 16 4 4 3 3 9 9 10 10 6 6 10 10 6 6 9 9 5 5 13 13 5 5 12 12 17 17 17 18 18 18 8 8 18 18 8 8 17 17 7 7 7 27 27 27 28 28 28 5 5 29 29 5 5 30 30 2 2 15 15 2 2 14 14 6 6 31 31 6 6 32 32 3 3 20 20 3 3 19 19 7 7 35 35 7 7 36 36 4 4 23 23 4 4 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 25 25 11 11 11 11 25 25 25 25 4 16 16 21 21 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 8 8 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 14 15 14 15 1 26 1 26 21 19 20 22 23 12 13 12 13 14 29 14 29 15 30 15 30 19 31 19 31 20 32 20 32 24 27 28 24 27 28 22 35 22 35 23 36 23 36 41 42 43 41 42 43 41 42 43 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 16 37 16 37 16 38 16 38 12 37 12 37 13 38 13 38 21 39 21 39 21 40 21 40 17 39 17 39 18 40 18 40 45 46 47 45 46 47 179.6549 -0.3611 -0.239 179.745 0.0126 -179.9863 179.9037 -0.0952 -179.7762 -175.8042 4.7937 -176.9598 3.4888 55.3974 -124.6011 -124.6519 55.3497 179.8115 0.2713 -0.1398 -179.68 179.9771 0.4097 -0.0717 -179.6391 179.9641 0.5728 -0.0375 -179.4288 179.847 0.3101 -0.1514 -179.6883 -89.8847 32.1583 148.0814 89.6604 -148.2966 -32.3734 179.7144 -0.0901 0.1662 -179.6383 -179.7704 0.0707 -0.2223 179.6188 -59.818 -179.9939 59.8268 177.7899 57.614 -62.5653 62.5581 -57.6178 -177.7971 0.2079 -179.7228 179.7485 -0.1821 0.21 -179.7811 179.7788 -0.2123 179.9171 -0.1532 -0.0673 179.8624 179.8763 -0.1327 -0.1402 179.8509 0.2072 -179.7284 179.5979 -0.3377 0.167 -179.7928 179.7035 -0.2563 -179.6279 0.3083 -0.191 179.7451 179.3745 -0.6655 0.0042 179.9642 0.0215 -179.9935 179.8265 -0.1886 0.0895 -179.9453 -179.7519 0.2133 -179.7335 0.2814 -0.1553 179.8596 179.6282 -0.3372 0.1 -179.8654 118.6803 0.0384 -118.6024 -61.3208 -179.9626 61.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 13274 LenP2D= 41275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.52D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00391 0.00645 0.00724 0.01036 0.01139 0.01280 0.01381 0.01485 0.01492 0.01710 0.01722 0.01793 0.01837 0.01852 0.01987 0.01989 0.01993 0.02047 0.02052 0.02054 0.02057 0.02058 0.02067 0.02087 0.02089 0.02091 0.02092 0.02100 0.02109 0.02114 0.02116 0.02119 0.02120 0.02134 0.02279 0.03694 0.04175 0.05476 0.05557 0.05574 0.06990 0.07211 0.07499 0.09250 0.12793 0.14234 0.14783 0.15553 0.15990 0.15992 0.15993 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16026 0.16040 0.16112 0.16333 0.21739 0.21905 0.21981 0.22006 0.22216 0.22408 0.22947 0.23014 0.23208 0.23411 0.24050 0.24285 0.24722 0.24971 0.25000 0.25006 0.25021 0.25174 0.25638 0.29552 0.30916 0.31783 0.32022 0.32613 0.32625 0.33202 0.33591 0.33933 0.33951 0.34021 0.34111 0.34273 0.34582 0.34638 0.34655 0.34661 0.34687 0.34771 0.34837 0.34882 0.34938 0.35055 0.35127 0.35370 0.36366 0.38550 0.39005 0.40879 0.41226 0.41286 0.41501 0.41566 0.41834 0.43011 0.44053 0.44139 0.44306 0.44460 0.44577 0.44693 0.44901 0.45469 0.45525 0.45565 0.46706 0.46937 0.50308 0.53708 0.68655 0.94320 RFO step: Lambda=-1.83574182D-08. 1 2 3 0.00137552 0.00000118 0.00000000 0.00000091 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A80 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 D109 D110 2.38979 2.68765 2.64637 1.93372 2.47901 2.70008 2.70319 2.80813 2.69048 2.68886 2.69178 2.70043 2.87327 2.68219 2.69229 2.93654 2.09087 2.09200 2.65394 2.06979 2.65925 2.07026 2.68713 2.68563 2.65613 2.06967 2.64930 2.07062 2.07501 2.06175 2.68376 2.69331 2.66253 2.07244 2.65407 2.07384 2.06921 2.06754 2.68318 2.69310 2.06953 2.06790 2.08812 2.08885 2.08791 2.89043 2.08990 2.07715 2.08995 2.24976 2.01061 2.02281 1.99844 1.99928 2.11728 2.11997 2.04593 2.11513 2.11214 2.05592 2.11276 2.10520 2.06468 1.95757 1.91895 1.91790 1.90189 1.89937 1.86573 2.11647 2.09072 2.07541 2.13515 2.08469 2.06279 2.05250 2.15300 2.07768 2.11251 2.08892 2.08117 2.12211 2.08110 2.07945 2.10563 2.08533 2.09216 2.08550 2.11531 2.08234 2.01551 2.18817 2.07950 2.10948 2.08408 2.08963 2.11984 2.07615 2.08718 2.10347 2.11751 2.06213 2.09285 2.11985 2.07043 2.01326 2.18536 2.08456 2.09942 2.12145 2.06230 2.08838 2.12434 2.07045 1.93611 1.93343 1.93505 1.88846 1.87939 1.88952 2.15741 2.14354 1.98223 1.94413 1.89411 1.94287 1.89747 1.88733 1.89695 3.13330 -0.00806 -0.00746 3.13436 0.00162 -3.13955 -3.14080 0.00121 -3.13934 -3.13959 0.00324 -3.13824 0.00018 0.51801 -2.62444 -2.62337 0.51737 3.14054 0.03613 -0.00125 -3.10567 3.13976 0.03467 -0.00163 -3.10672 -3.14120 0.03736 0.00122 -3.10341 -3.14104 0.03582 -0.00028 -3.10660 -1.62505 0.49403 2.54298 1.48039 -2.68371 -0.63476 3.10331 -0.04173 -0.00295 3.13519 -3.10429 0.04259 0.00213 -3.13417 -1.04173 -3.13936 1.04557 3.11260 1.01498 -1.08328 1.08405 -1.01358 -3.11184 0.00252 -3.12683 3.10725 -0.02210 0.00322 -3.12987 3.10875 -0.02434 3.14091 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-0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00003 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00009 0.00008 0.00021 -0.00006 0.00001 -0.00001 -0.00006 -0.00009 0.00026 0.00020 0.00017 0.00011 -0.00003 0.00014 0.00006 0.00023 0.00012 0.00070 0.00080 0.00081 0.00083 0.00054 0.00051 0.00061 0.00057 0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00007 0.00004 0.00000 -0.00008 -0.00009 -0.00004 -0.00006 0.00005 0.00001 0.00002 -0.00002 -0.00277 -0.00270 -0.00276 -0.00272 -0.00265 -0.00271 0.00000 0.00005 -0.00005 -0.00001 -0.00006 -0.00008 -0.00001 -0.00002 0.00011 0.00012 0.00012 0.00004 0.00005 0.00004 0.00011 0.00012 0.00012 -0.00001 -0.00005 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00004 -0.00003 0.00002 0.00003 0.00008 0.00004 0.00003 -0.00003 -0.00003 0.00005 -0.00003 0.00006 -0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00007 0.00014 -0.00002 0.00005 -0.00011 -0.00005 -0.00001 0.00005 0.00007 0.00006 0.00002 0.00002 0.00005 0.00004 0.00007 0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00194 0.00186 0.00201 0.00178 0.00170 0.00184 2.38980 2.68777 2.64629 1.93371 2.47899 2.70015 2.70312 2.80810 2.69045 2.68887 2.69175 2.70043 2.87324 2.68218 2.69230 2.93652 2.09087 2.09203 2.65396 2.06981 2.65924 2.07026 2.68712 2.68563 2.65614 2.06968 2.64931 2.07063 2.07499 2.06176 2.68378 2.69330 2.66256 2.07244 2.65406 2.07384 2.06921 2.06754 2.68320 2.69310 2.06953 2.06791 2.08812 2.08884 2.08791 2.89036 2.08990 2.07717 2.08995 2.24977 2.01051 2.02290 1.99863 1.99936 2.11725 2.11995 2.04598 2.11511 2.11214 2.05593 2.11285 2.10512 2.06468 1.95758 1.91899 1.91791 1.90192 1.89935 1.86567 2.11647 2.09070 2.07543 2.13512 2.08468 2.06284 2.05245 2.15299 2.07774 2.11251 2.08891 2.08118 2.12210 2.08110 2.07946 2.10558 2.08534 2.09220 2.08548 2.11538 2.08229 2.01551 2.18818 2.07949 2.10947 2.08410 2.08961 2.11984 2.07618 2.08715 2.10347 2.11751 2.06213 2.09286 2.11988 2.07040 2.01329 2.18538 2.08451 2.09945 2.12141 2.06232 2.08842 2.12429 2.07047 1.93614 1.93346 1.93503 1.88842 1.87939 1.88952 2.15742 2.14345 1.98231 1.94434 1.89405 1.94288 1.89747 1.88726 1.89686 3.13356 -0.00786 -0.00729 3.13447 0.00159 -3.13942 -3.14075 0.00143 -3.13922 -3.13889 0.00403 -3.13743 0.00101 0.51855 -2.62393 -2.62276 0.51794 3.14058 0.03614 -0.00128 -3.10571 3.13973 0.03460 -0.00160 -3.10673 -3.14128 0.03726 0.00118 -3.10347 -3.14099 0.03583 -0.00026 -3.10662 -1.62783 0.49133 2.54022 1.47768 -2.68636 -0.63747 3.10331 -0.04168 -0.00300 3.13518 -3.10436 0.04251 0.00212 -3.13419 -1.04162 -3.13924 1.04568 3.11264 1.01503 -1.08324 1.08416 -1.01346 -3.11172 0.00251 -3.12689 3.10726 -0.02214 0.00321 -3.12987 3.10878 -0.02430 3.14088 -0.01295 -0.00087 3.12848 3.13950 -0.01044 -0.00193 3.13132 -0.00152 -3.13039 3.10329 -0.02559 -0.00032 -3.13130 3.10607 -0.02490 -3.13945 -0.01018 0.00091 3.13018 3.14023 -0.01168 0.00000 3.13128 0.00143 3.13849 -3.13675 0.00032 0.00034 -3.13650 3.13662 -0.00022 3.13972 0.00251 0.00109 -3.13612 -3.14028 -0.00329 -0.00196 3.13503 2.10201 0.01362 -2.07313 -1.04016 -3.12855 1.06788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.006089 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.408305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 24 25 26 26 26 25 11 25 44 4 16 21 6 9 10 12 13 8 17 18 24 27 28 14 29 15 30 14 15 19 31 20 32 33 34 19 20 22 35 23 36 37 38 22 23 39 40 41 42 43 26 45 46 47 1.2646 1.4222 1.4004 1.0233 1.3118 1.4288 1.4305 1.486 1.4237 1.4229 1.4244 1.429 1.5205 1.4194 1.4247 1.5539 1.1064 1.107 1.4044 1.0953 1.4072 1.0955 1.422 1.4212 1.4056 1.0952 1.4019 1.0957 1.098 1.091 1.4202 1.4252 1.409 1.0967 1.4045 1.0974 1.095 1.0941 1.4199 1.4251 1.0951 1.0943 1.105 1.1054 1.1049 1.5296 1.1059 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 11 11 25 4 3 6 6 9 5 5 12 8 8 17 7 7 7 24 24 27 5 5 14 5 5 15 2 2 14 6 6 19 6 6 20 9 9 11 10 10 11 3 3 19 7 7 22 7 7 23 12 12 16 13 13 16 4 4 22 17 17 21 18 18 21 8 8 8 41 41 42 1 1 2 25 25 25 45 45 46 2 2 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 25 44 44 16 21 9 10 10 12 13 13 17 18 18 24 27 28 27 28 28 14 29 29 15 30 30 14 15 15 19 31 31 20 32 32 11 33 33 11 34 34 19 20 20 22 35 35 23 36 36 16 37 37 16 38 38 22 23 23 21 39 39 21 40 40 41 42 43 42 43 43 2 26 26 45 46 47 46 47 47 128.902 115.1995 115.8986 114.502 114.5503 121.311 121.4655 117.2234 121.188 121.0166 117.7954 121.052 120.6191 118.2975 112.1602 109.9479 109.8878 108.9701 108.8259 106.8987 121.2649 119.7893 118.9122 122.335 119.4439 118.1892 117.5998 123.3578 119.0423 121.0382 119.6862 119.2423 121.5878 119.2383 119.1436 120.6435 119.4809 119.8719 119.4905 121.1982 119.3095 115.4805 125.3728 119.1467 120.8642 119.4087 119.7268 121.4581 118.9547 119.5865 120.5202 121.3246 118.1513 119.9116 121.4587 118.6269 115.3514 125.212 119.4363 120.2882 121.55 118.1614 119.6554 121.7158 118.6282 110.9311 110.7775 110.8703 108.2005 107.6813 108.2615 123.6104 122.816 113.5735 111.3903 108.5248 111.3183 108.7172 108.1358 108.6873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 25 25 44 44 11 11 44 44 16 4 4 3 3 9 9 10 10 6 6 10 10 6 6 9 9 5 5 13 13 5 5 12 12 17 17 17 18 18 18 8 8 18 18 8 8 17 17 7 7 7 27 27 27 28 28 28 5 5 29 29 5 5 30 30 2 2 15 15 2 2 14 14 6 6 31 31 6 6 32 32 3 3 20 20 3 3 19 19 7 7 35 35 7 7 36 36 4 4 23 23 4 4 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 25 11 11 11 11 25 25 25 25 4 16 16 21 21 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 8 8 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 24 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 14 15 14 15 1 26 1 26 21 19 20 22 23 12 13 12 13 14 29 14 29 15 30 15 30 19 31 19 31 20 32 20 32 24 27 28 24 27 28 22 35 22 35 23 36 23 36 41 42 43 41 42 43 41 42 43 11 33 11 33 11 34 11 34 9 33 9 33 10 34 10 34 16 37 16 37 16 38 16 38 12 37 12 37 13 38 13 38 21 39 21 39 21 40 21 40 17 39 17 39 18 40 18 40 45 46 47 45 46 179.525 -0.4619 -0.4277 179.5855 0.093 -179.8832 -179.9547 0.0691 -179.8709 -179.8851 0.1854 -179.8077 0.0103 29.6799 -150.3692 -150.308 29.6429 179.9398 2.0698 -0.0718 -177.9418 179.8948 1.9862 -0.0936 -178.0022 -179.9776 2.1403 0.07 -177.8121 -179.9683 2.0525 -0.0159 -177.9951 -93.1087 28.3058 145.7021 84.8202 -153.7653 -36.3691 177.8068 -2.3909 -0.1689 179.6334 -177.8628 2.4404 0.1221 -179.5748 -59.687 -179.8719 59.9066 178.339 58.1541 -62.0675 62.1112 -58.0738 -178.2953 0.1443 -179.1544 178.0325 -1.2662 0.1846 -179.3282 178.1182 -1.3946 179.9608 -0.7432 -0.0517 179.2442 179.8777 -0.6002 -0.109 179.4131 -0.0897 -179.3566 177.8017 -1.4652 -0.0188 -179.4074 177.9623 -1.4263 -179.8812 -0.5914 0.053 179.3428 179.9278 -0.6663 0.0007 179.4065 0.078 179.8189 -179.7237 0.0172 0.0163 -179.7103 179.7113 -0.0153 179.8928 0.1433 0.0636 -179.6859 -179.9211 -0.186 -0.11 179.6251 120.3251 0.6738 -118.8969 -59.6985 -179.3498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:24,26,8,17,18,9,10,12,13,22,23,14,15,19,20,25,7,5,6,11,21,16,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.1/rA:47O1NN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;s5;s5;s2;s6;s6;s9s11;s10s11;s3;s7;s7;s12s16;s13s16;s4;s17s21;s18s21;s8;s1s2;s25;s8;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s24;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308075 0.000000 10.692777 9.950660 0.000000 11.299737 10.680098 1.255867 0.000000 5.216805 4.234953 5.717054 6.468853 0.000000 6.586655 5.712086 4.240383 5.010704 1.477250 0.000000 15.496052 14.900007 5.013396 4.241159 10.672196 9.199573 0.000000 16.989661 16.403328 6.499342 5.745701 12.174016 10.700288 1.505153 0.000000 5.272428 3.709529 6.524922 7.347487 1.404253 2.499242 11.484717 12.975500 0.000000 4.141564 3.747358 6.553664 7.198266 1.404479 2.500575 11.402869 12.901610 2.424395 0.000000 2.917040 1.430817 8.521753 9.253968 2.805171 4.282419 13.471086 14.974153 2.424213 2.418488 0.000000 7.562297 6.526385 3.693008 4.726159 2.498640 1.405480 8.692890 10.164476 3.103690 3.604309 5.135387 0.000000 7.145800 6.537179 3.782924 4.233278 2.498246 1.405245 8.472008 9.975182 3.602503 3.104696 5.132645 2.430696 0.000000 4.309767 2.427682 7.901318 8.704124 2.429838 3.780782 12.864144 14.357744 1.393126 2.801760 1.411831 4.432278 4.795238 0.000000 2.803813 2.487810 7.926042 8.578819 2.432508 3.783347 12.791402 14.291252 2.806033 1.393269 1.406079 4.799157 4.433126 2.442197 0.000000 9.276328 8.513863 1.442917 2.312262 4.279154 2.801904 6.412190 7.908592 5.132071 5.134784 7.084322 2.423220 2.422918 6.495604 6.498791 0.000000 14.823843 14.311442 4.726719 3.692028 10.132059 8.688597 1.404682 2.523214 10.998982 10.791578 12.893414 8.387277 7.792124 12.352635 12.168204 5.995832 0.000000 14.864854 14.179938 4.234494 3.781834 9.948637 8.473054 1.404564 2.523232 10.707939 10.743697 12.751856 7.797172 7.928076 12.094848 12.127204 5.676802 2.427454 0.000000 8.856311 7.901644 2.397335 3.540803 3.779343 2.428631 7.345082 8.803718 4.431774 4.797556 6.498536 1.393599 2.806822 5.790996 6.077881 1.409072 7.121915 6.413219 0.000000 8.502632 7.910445 2.533610 2.845852 3.778751 2.427946 7.080865 8.583284 4.794742 4.433505 6.496193 2.805818 1.393654 6.073612 5.792476 1.407486 6.406746 6.572201 2.440966 0.000000 12.718601 12.100243 2.312176 1.441160 7.877367 6.408975 2.804434 4.309579 8.721672 8.614897 10.672096 5.995938 5.673768 10.091645 9.999835 3.643409 2.423491 2.423127 4.706539 4.286272 0.000000 13.446958 12.933824 3.541527 2.396614 8.770851 7.340192 2.429527 3.806741 9.657795 9.420629 11.519138 7.121031 6.407942 11.000000 10.792218 4.705990 1.393643 2.805019 5.913433 5.027456 1.409297 0.000000 13.492499 12.787323 2.847092 2.532995 8.557061 7.082221 2.428897 3.806383 9.322971 9.365483 11.359553 6.411399 6.573300 10.707958 10.745759 4.289590 2.804086 1.393602 5.032251 5.237562 1.407771 2.440143 0.000000 17.427061 17.009745 7.189279 6.445538 12.796699 11.333941 2.498576 1.528378 13.703015 13.404000 15.581490 10.816513 10.593964 15.069002 14.796131 8.573577 3.332858 3.330860 9.470425 9.214709 5.057178 4.553602 4.552188 0.000000 1.213208 1.415426 10.894227 11.566424 5.225835 6.679921 15.791519 17.293899 4.955414 4.414074 2.537908 7.574663 7.378472 3.773099 3.022947 9.457851 15.155994 15.112940 8.927146 8.760862 12.993129 13.773163 13.725544 17.818014 0.000000 2.401030 2.442453 12.309088 13.000913 6.603725 8.075167 17.229943 18.733743 6.151648 5.889022 3.821342 8.914478 8.810180 4.844990 4.505492 10.870499 16.600345 16.535653 10.287308 10.196797 14.428307 15.215873 15.144892 19.285379 1.503887 0.000000 17.455971 16.862599 7.073264 6.203400 12.657560 11.196160 2.159743 1.109708 13.442320 13.387849 15.440473 10.750246 10.386079 14.817268 14.768535 8.439124 2.679007 3.385447 9.417123 8.996831 4.812471 4.046865 4.547477 2.172476 17.754934 19.187627 0.000000 17.481555 16.781613 6.842965 6.242473 12.551351 11.075440 2.159608 1.109736 13.270193 13.360023 15.354763 10.422515 10.460477 14.661663 14.744171 8.277235 3.384638 2.679854 9.039532 9.083038 4.812245 4.547502 4.047113 2.172490 17.728338 19.147018 1.762825 0.000000 6.309287 4.579012 6.238594 7.110906 2.163578 2.710294 11.124343 12.593385 1.090589 3.413231 3.413081 2.944163 3.821500 2.152599 3.896612 4.937688 10.706195 10.308263 4.141578 4.805926 8.423929 9.404061 8.945600 13.410360 5.900312 6.995346 13.050547 12.815162 0.000000 4.567549 4.634055 6.291806 6.835143 2.164515 2.712895 10.974049 12.458025 3.413955 1.091313 3.406474 3.824278 2.947030 3.893064 2.151105 4.942807 10.325494 10.373755 4.810462 4.145718 8.226907 8.967769 9.023724 12.861093 5.078464 6.581212 12.951871 12.980245 4.315501 0.000000 7.446480 6.245453 4.551476 5.669377 2.708670 2.163986 9.474252 10.916244 2.945090 3.819575 4.940715 1.089557 3.417282 4.142705 4.808119 3.411982 9.275413 8.482299 2.154365 3.895340 6.860728 8.054822 7.121782 11.566086 7.348079 8.607342 11.548156 11.096300 2.704460 4.219728 0.000000 6.680552 6.265789 4.680811 4.929244 2.708630 2.164283 9.111767 10.601392 3.819487 2.944398 4.936143 3.417786 1.089879 4.804655 4.141342 3.411725 8.302095 8.695167 3.896682 2.154916 6.355336 6.909420 7.379342 11.195932 6.986806 8.415798 10.939227 11.158772 4.219774 2.704207 4.316506 0.000000 4.840682 2.647262 8.607441 9.441318 3.410364 4.646394 13.537161 15.017613 2.148352 3.888560 2.179094 5.137022 5.686643 1.086838 3.431564 7.242797 13.062394 12.739030 6.461753 6.907379 10.799057 11.728551 11.365106 15.794265 4.062348 4.842569 15.464878 15.267199 2.468730 4.979859 4.725721 5.731420 0.000000 2.088750 2.743372 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3.824305 4.660120 3.421011 7.150181 8.545754 5.154210 5.702774 7.263972 2.163213 3.898127 6.480307 6.927582 2.168776 7.137387 6.067269 1.091347 3.427600 4.733303 6.060690 4.746001 9.218362 9.690113 11.009739 9.235228 8.661637 4.741370 5.748294 2.490903 4.987998 7.056723 7.784565 8.138359 6.411665 0.000000 9.085773 8.643158 2.797603 2.602523 4.658533 3.419923 6.663294 8.140787 5.699411 5.154096 7.259087 3.897830 2.161964 6.922002 6.479288 2.168917 5.815355 6.364062 3.429136 1.092034 3.965538 4.423900 5.127094 8.749879 9.416337 10.858281 8.461801 8.743874 5.743956 4.743312 4.987361 2.488922 7.766884 7.067028 6.403356 7.271796 4.326946 0.000000 13.008733 12.576473 3.825341 2.573296 8.511574 7.143479 3.421425 4.685187 9.435882 9.080529 11.184906 7.134839 6.060167 10.734238 10.422713 4.731832 2.163291 3.896326 6.059317 4.740137 2.168887 1.091336 3.427084 5.365560 13.366361 14.805807 4.754416 5.498170 9.251637 8.598740 8.138423 6.406302 11.488745 10.978226 2.486979 4.985240 6.391006 3.950921 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4.226164 2.830974 1.404475 5.012134 5.176156 1.425126 2.456819 0.000000 17.696077 17.130893 7.202209 6.517263 12.865919 11.395129 2.551277 1.553949 13.783843 13.525292 15.711904 10.828967 10.643547 15.160859 14.928733 8.576800 3.434819 3.358192 9.467811 9.259830 5.137805 4.651266 4.595507 0.000000 1.264623 1.400400 11.046763 11.649332 5.314124 6.780310 15.923733 17.441391 4.991307 4.487144 2.546651 7.744504 7.470418 3.779771 3.084679 9.619560 15.248542 15.239217 9.103472 8.868992 13.072202 13.845740 13.841567 18.003208 0.000000 2.456697 2.452328 12.460608 13.105959 6.693958 8.176614 17.377101 18.895393 6.177676 5.976132 3.838518 9.054633 8.936046 4.843551 4.585793 11.033509 16.727465 16.658223 10.438714 10.333816 14.525233 15.326454 15.256392 19.471021 1.529550 0.000000 17.577942 17.006879 7.122439 6.259357 12.748313 11.280807 2.164239 1.106443 13.660562 13.411703 15.589875 10.833604 10.411920 15.035490 14.812898 8.471146 2.692704 3.428669 9.493571 9.013200 4.875445 4.084876 4.607061 2.181011 17.880802 19.345558 0.000000 17.685202 16.903967 6.859600 6.289694 12.619006 11.134467 2.163921 1.107041 13.395518 13.434114 15.485197 10.476759 10.462982 14.795289 14.835384 8.277506 3.400932 2.722135 9.084946 9.074876 4.870660 4.581841 4.100791 2.179576 17.876780 19.302063 1.778160 0.000000 6.418949 4.590701 6.333797 7.318758 2.185439 2.758932 11.312515 12.787734 1.095286 3.430225 3.439364 2.753292 4.091710 2.158556 3.922705 5.054806 10.993188 10.357607 4.050222 5.061462 8.591176 9.702716 8.978287 13.495740 5.921027 6.994471 13.365037 12.978454 0.000000 4.696937 4.650890 6.396288 6.768314 2.181129 2.755238 10.999039 12.502823 3.428339 1.095533 3.426002 4.083985 2.747910 3.899364 2.153356 5.044356 10.236588 10.461144 5.047348 4.039590 8.181336 8.837845 9.105502 13.008779 5.153424 6.678578 12.907015 13.046159 4.346159 0.000000 7.834896 6.343877 4.572027 5.709196 2.755280 2.184890 9.520349 10.967627 2.750806 4.083089 5.054669 1.095222 3.441058 4.046209 5.062399 3.439747 9.329976 8.483324 2.163129 3.923103 6.879826 8.105809 7.115829 11.553041 7.561264 8.766630 11.640841 11.158814 2.239353 4.594988 0.000000 6.684240 6.371624 4.687582 4.871812 2.748593 2.184554 9.100664 10.608487 4.077544 2.743157 5.038006 3.437841 1.095726 5.038233 4.037005 3.436267 8.283977 8.648097 3.911488 2.159233 6.289412 6.875062 7.319598 11.259947 7.046976 8.538537 10.940217 11.140982 4.595307 2.226325 4.351246 0.000000 4.903811 2.645835 8.707512 9.615975 3.453009 4.702399 13.713031 15.202576 2.166999 3.902242 2.187017 5.071300 5.907675 1.098046 3.447515 7.362830 13.316352 12.795946 6.441854 7.121412 10.943635 11.985214 11.406841 15.884813 4.043213 4.799012 15.754375 15.427279 2.474416 4.997398 4.528231 6.049764 0.000000 2.206794 2.747533 8.770999 9.219538 3.468683 4.718725 13.471461 14.979700 3.918888 2.182014 2.174434 5.921516 5.084907 3.437284 1.091033 7.373588 12.712824 12.897555 7.131690 6.450181 10.640790 11.310120 11.525101 15.492463 2.793841 4.315756 15.381455 15.500024 5.013672 2.490198 6.072661 4.530708 4.347383 0.000000 15.495079 15.125489 5.717296 4.580987 10.951353 9.535126 2.178526 2.764435 12.001536 11.447496 13.724903 9.337090 8.491203 13.325993 12.830524 6.886827 1.096691 3.437615 8.114457 7.126733 3.445058 2.172621 3.927655 3.538044 15.895113 17.387093 2.479200 3.720571 11.862450 10.842510 10.268865 8.873714 14.138148 13.306377 0.000000 15.783485 14.854935 4.882096 4.694901 10.592471 9.118520 2.178980 2.752929 11.277064 11.509312 13.445484 8.295041 8.657111 12.679460 12.893024 6.298530 3.434343 1.097429 6.889515 7.329354 3.440709 3.915301 2.167696 3.395385 15.888492 17.277835 3.754249 2.527096 10.806253 11.225946 8.875969 9.479628 13.265021 13.627891 4.342378 0.000000 10.032183 8.743278 2.572046 3.874935 4.718539 3.462331 7.182418 8.579866 5.096927 5.920146 7.390473 2.185146 3.910818 6.467836 7.146109 2.164089 7.183254 6.052855 1.094981 3.436108 4.754382 6.109595 4.728144 9.175174 9.901793 11.181439 9.315474 8.710629 4.559518 6.066475 2.510046 5.006146 6.978590 8.066173 8.199265 6.381493 0.000000 9.161199 8.763962 2.784122 2.506135 4.718411 3.468596 6.627105 8.125004 5.922713 5.091455 7.380275 3.922244 2.182547 7.132788 6.461323 2.173139 5.777299 6.288196 3.437806 1.094097 3.867468 4.368408 5.036771 8.803339 9.514667 11.003107 8.438169 8.697583 6.078354 4.545150 5.016957 2.506782 8.051887 6.979509 6.385475 7.200186 4.326305 0.000000 12.983560 12.660300 3.873256 2.570133 8.549885 7.182864 3.460369 4.748328 9.665144 8.972973 11.271805 7.178135 6.045834 10.948331 10.343336 4.749450 2.190714 3.912722 6.106483 4.724846 2.164059 1.095146 3.438560 5.489705 13.396955 14.892257 4.804988 5.540847 9.629443 8.352132 8.188997 6.363564 11.806625 10.801831 2.525862 5.010130 6.443390 3.897312 0.000000 13.331930 12.343811 2.503436 2.782042 8.095067 6.631100 3.467299 4.745215 8.760574 9.059287 10.938286 5.773426 6.285135 10.161757 10.427877 3.863408 3.925044 2.187675 4.367947 5.034601 2.173207 3.440195 1.094285 5.402375 13.395802 14.771430 5.571058 4.826920 8.306603 8.850419 6.372361 7.190028 10.756693 11.201297 5.021695 2.521698 3.899424 5.130114 4.327111 0.000000 17.447159 16.810138 6.923298 6.411446 12.559389 11.095116 2.818261 2.205127 13.428002 13.265819 15.396749 10.429823 10.455800 14.804839 14.661002 8.297410 3.870514 3.150673 9.063721 9.099197 5.079766 4.880848 4.330065 1.104983 17.713172 19.162451 3.106043 2.543371 13.107496 12.793332 11.081792 11.146173 15.499288 15.256023 4.225733 2.968637 8.680889 8.757457 5.801493 4.968318 0.000000 18.799468 18.231380 8.279454 7.598327 13.963065 12.489968 3.508546 2.203467 14.868536 14.628829 16.811884 11.907154 11.739401 16.249163 16.032668 9.663683 4.383949 4.322305 10.537842 10.352484 6.205262 5.671860 5.623882 1.105369 19.107378 20.574500 2.517585 2.515130 14.562012 14.110774 12.615796 12.349932 16.962131 16.595395 4.329538 4.207717 10.213808 9.883895 6.476684 6.398160 1.790484 0.000000 17.339596 16.915534 7.186006 6.382926 12.691257 11.243952 2.818992 2.204275 13.694831 13.244560 15.503930 10.790849 10.406026 15.047240 14.639702 8.492652 3.264334 3.780515 9.476003 9.038942 5.085579 4.417133 4.814842 1.104876 17.718805 19.207985 2.544012 3.104576 13.493171 12.652411 11.570047 10.946330 15.827536 15.136653 3.184041 4.068197 9.290963 8.500435 5.102008 5.697326 1.784194 1.791086 0.000000 3.222521 1.023279 10.486255 11.264780 4.783551 6.243777 15.482379 16.993110 3.940408 4.519002 2.075852 6.924717 7.229334 2.538826 3.380941 9.080035 14.955399 14.660458 8.325705 8.580614 12.652974 13.578823 13.257404 17.623427 2.063984 2.505731 17.496832 17.309265 4.612856 5.483470 6.517802 7.067322 2.301932 3.751326 15.700198 15.206699 8.980113 9.387300 13.266672 12.687653 17.272840 18.717956 17.463002 0.000000 3.185963 2.754803 12.694855 13.422988 6.954489 8.430379 17.664899 19.176555 6.316230 6.358775 4.126632 9.173245 9.315767 4.957059 5.014806 11.280064 17.086670 16.877943 10.571622 10.694212 14.825114 15.697750 15.474889 19.710490 2.190089 1.105925 19.681694 19.553359 7.054758 7.118811 8.768081 9.026895 4.769970 4.862044 17.792324 17.443847 11.235538 11.434029 15.325576 14.927520 19.343167 20.812676 19.474877 2.550905 0.000000 2.564243 3.370000 13.188012 13.767080 7.462609 8.927355 18.042358 19.559158 7.085856 6.594047 4.671074 9.882056 9.581162 5.801041 5.186916 11.761574 17.336756 17.377018 11.246482 10.979978 15.192347 15.931190 15.981221 20.105231 2.148497 1.099181 19.982633 20.010731 7.959402 7.168572 9.656364 9.094920 5.847207 4.702916 17.953753 18.032218 12.029448 11.582712 15.443883 15.541047 19.819550 21.209927 19.792654 3.574684 1.792050 0.000000 3.177711 2.763759 12.706114 13.357082 6.958836 8.434218 17.621645 19.141160 6.322996 6.361304 4.133152 9.295167 9.200966 4.964813 5.018345 11.282600 16.976920 16.898000 10.677401 10.593464 14.773456 15.578035 15.497366 19.794856 2.189206 1.105952 19.568111 19.511402 7.053727 7.128040 8.997468 8.806170 4.774822 4.867457 17.637841 17.511854 11.410238 11.264239 15.146795 15.006682 19.510696 20.893586 19.569207 2.568150 1.790986 1.791737 0.000000 1.1877449 0.0430361 0.0419348 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 13209 LenP2D= 41017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.69D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 264 264 264 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1088.49326931711 -1087.92322673986 0.570042577253 -1086.52206293353 1.401163806330 -1088.77348446880 -2.251421535271 -1088.89977581235 -0.126291343553 -1088.93760018034 -0.037824367986 -1088.94694032652 -0.009340146180 -1088.94816687208 -0.001226545558 -1088.94825519365 -0.000088321569 -1088.94828227975 -0.000027086103 -1088.94828772652 -0.000005446765 -1088.94829179550 -0.000004068983 -1088.94837565377 -0.000083858270 -1088.94837995934 -0.000004305574 -1088.94837978328 0.000000176064 -1088.94838602818 -0.000006244898 -1088.94838656289 -0.000000534713 -1088.94838658204 -0.000000019154 -1088.94838658265 -0.000000000610 -1088.94838658280 -0.000000000148 -1088.94838658281 -0.000000000009 -1088.94838658 21 1.084503981995e+03 -6.339812516051e+03 2.263295704065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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. -4.79233224e-01 -2.01361481e-01 -1.20904871e+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 45 46 47 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021160272 0.012073983 0.069007261 0.003622549 0.000998120 0.005474446 -0.023664308 0.039235077 -0.032539367 0.022927078 -0.039862188 0.031915782 0.010866017 0.000460591 0.000767183 -0.011396659 0.000744182 -0.000976039 0.011418822 -0.004463562 -0.004203219 0.005826499 -0.006448896 -0.008779894 0.001159565 0.001729937 -0.008277504 0.003318442 -0.002563123 0.003151114 -0.019272416 -0.001170485 -0.004471626 -0.001791037 0.002865300 -0.006975080 0.002382859 -0.002773420 0.006717733 -0.001994755 0.000348091 0.000569887 -0.004794422 0.002685827 0.016987844 0.017501598 0.001813701 -0.002092761 0.002283494 -0.003459073 0.003262611 -0.001672236 0.003934881 -0.001963932 0.003611640 0.003730345 -0.003974396 0.005545959 -0.007713249 0.007704608 -0.016183369 -0.001772047 0.002093261 -0.004349480 -0.003815854 0.004218983 -0.006310859 0.009239796 -0.005973193 0.005651336 0.004012430 0.004962034 -0.011022649 -0.011701958 -0.067957156 -0.018296099 0.000407383 0.004748700 -0.001191811 0.001210587 0.001874952 -0.001127329 0.001436562 0.001733071 0.002066311 -0.000876434 -0.002581068 0.001756981 0.000845477 0.001975932 -0.002829232 0.002333670 -0.001633874 -0.002557144 -0.002338939 0.001875733 -0.004900686 -0.001272211 -0.005157846 0.000801462 -0.000707349 -0.005304483 0.003436572 -0.003520383 0.001594163 0.003230485 0.002957613 -0.003060499 0.003642722 0.000461065 -0.000053882 0.003226309 -0.000392150 -0.000097124 -0.003839118 -0.000275562 0.000264291 -0.003454163 0.000270796 -0.000255558 -0.002204439 0.004910712 -0.000940344 0.006788095 0.000181854 -0.000176095 -0.001872745 -0.002453986 0.004497836 -0.002200313 0.000070384 0.000789046 0.000595188 0.003050569 -0.004917988 0.003317008 0.000040350 -0.000175914 0.000788004 -0.004468414 -0.003647631 0.069007261 0.011904804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.96512336455 -1088.96515186724 -0.000028502691 -1088.96515148197 0.000000385276 -1088.96515208668 -0.000000604711 -1088.96515218149 -0.000000094809 -1088.96515218803 -0.000000006540 -1088.96515218866 -0.000000000631 -1088.96515218890 -0.000000000236 -1088.96515218884 0.000000000054 -1088.96515219 9 1.083459986595e+03 -6.305102860685e+03 2.246473283215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746595 -14.052430 -14.030595 -14.030472 -10.017064 -9.963365 -9.933219 -9.931485 -9.925147 -9.920900 -9.919753 -9.918850 -9.915555 -9.912669 -9.911122 -9.910077 -9.910044 -9.909742 -9.908324 -9.907589 -9.907072 -9.906913 -9.905885 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2.615403 2.656726 2.695541 2.744753 2.658340 2.698613 2.794051 2.816895 3.671335 3.177067 2.978512 2.936966 3.998865 4.126563 4.979825 57.412101 57.411535 57.405480 57.407416 57.414692 57.414264 57.408814 57.406783 57.406978 57.403482 57.387334 57.400377 57.398639 57.393777 57.380866 57.398068 57.397747 57.398937 57.399277 57.385082 57.382822 57.378328 80.073084 80.092832 80.040923 105.846622 1.083459986595D+03 PT6997.100S 2018-03-16T17:56:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.220292 -0.466661 -0.099779 -0.096382 0.345278 0.330246 0.517304 -0.539415 -0.395448 -0.419702 0.481288 -0.393728 -0.387357 -0.458250 -0.341533 0.156833 -0.394012 -0.390724 -0.356651 -0.314125 0.154917 -0.353232 -0.311486 -0.683039 0.230436 -0.819734 0.211508 0.211597 0.250988 0.252499 0.251957 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13252 0.85919 0.97392 0.86290 1.30833 1.01394 1.05485 0.42460 0.38041 0.24330 1.15915 0.83111 0.82476 0.74525 0.96974 1.15726 0.99121 0.12900 0.47441 0.15702 1.15995 0.82998 0.90114 0.85241 0.95215 0.91760 0.97224 0.10219 0.21776 0.20807 1.15995 0.82997 0.90143 0.85341 0.95332 0.91634 0.97049 0.10035 0.21957 0.20992 1.17434 0.81387 0.75225 0.45429 0.90600 0.78744 0.91378 -0.12317 0.22955 -0.27766 1.17438 0.81384 0.75644 0.46303 0.91019 0.82532 0.85518 -0.11856 -0.01402 -0.01796 1.17446 0.81398 0.76184 0.39912 0.90924 0.81181 0.83928 -0.15597 0.00660 -0.05870 1.17426 0.81423 0.72193 0.68399 0.86247 0.89729 0.91443 0.11128 0.16125 0.19386 1.17438 0.81400 0.75082 0.55887 0.91965 0.76275 0.93122 0.07421 0.23974 0.15056 1.17438 0.81395 0.75011 0.58215 0.92890 0.75523 0.92688 0.08913 0.24405 0.12247 1.17440 0.81409 0.76579 0.31387 0.80820 0.80845 0.95162 -0.10535 0.18409 -0.20267 1.17436 0.81401 0.74932 0.56077 0.92578 0.83802 0.85501 0.08658 0.18995 0.18372 1.17437 0.81398 0.74966 0.57143 0.92544 0.83408 0.85507 0.06045 0.18865 0.19225 1.17433 0.81407 0.74456 0.56297 0.92792 0.79743 0.90468 0.17223 0.26363 0.10748 1.17434 0.81402 0.74919 0.56725 0.92134 0.76756 0.93765 0.05208 0.23338 0.15047 1.17440 0.81400 0.76975 0.36226 0.84673 0.85347 0.87746 0.01184 0.08909 0.04714 1.17439 0.81406 0.75121 0.55061 0.92163 0.83661 0.85670 0.10199 0.20476 0.17934 1.17439 0.81403 0.75100 0.55982 0.92210 0.82938 0.86057 0.07073 0.20327 0.18784 1.17441 0.81399 0.75455 0.56258 0.92968 0.82185 0.85392 0.07147 0.19801 0.18702 1.17437 0.81402 0.75234 0.55668 0.93089 0.82647 0.85540 0.04556 0.18976 0.16938 1.17440 0.81403 0.76979 0.36117 0.84458 0.85656 0.87717 0.00600 0.09123 0.04661 1.17442 0.81402 0.75674 0.55060 0.92877 0.82088 0.85272 0.06571 0.19637 0.18544 1.17438 0.81405 0.75435 0.54304 0.93041 0.82486 0.85555 0.04084 0.18912 0.17291 1.17428 0.81438 0.72738 0.67903 0.91168 0.88069 0.90303 0.20928 0.16745 0.20251 1.17458 0.81419 0.79397 0.24685 0.89961 0.73337 0.83464 0.06635 0.15992 0.06353 1.17419 0.81430 0.72470 0.72683 0.86793 0.92553 0.94601 0.15589 0.20322 0.26121 0.51368 0.27489 0.51306 0.27513 0.51662 0.24596 0.51621 0.24567 0.51695 0.24763 0.51635 0.24666 0.51556 0.26642 0.50522 0.18656 0.51580 0.24932 0.51560 0.25228 0.51227 0.23981 0.50968 0.21707 0.51224 0.23938 0.50994 0.21755 0.51075 0.26540 0.51112 0.27047 0.51043 0.26549 0.49793 0.19202 0.50506 0.25816 0.50476 0.22484 0.50492 0.25724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.253974 -0.438915 -0.113483 -0.114755 0.369305 0.352154 0.498332 -0.534983 -0.376198 -0.387246 0.487521 -0.377522 -0.365380 -0.469308 -0.367287 0.153868 -0.391302 -0.373132 -0.367461 -0.314878 0.158472 -0.345676 -0.299511 -0.669705 0.213001 -0.799813 0.211435 0.211815 0.237411 0.238113 0.235411 0.236988 0.218014 0.308222 0.234884 0.232116 0.247916 0.273257 0.248377 0.272510 0.223851 0.218410 0.224085 0.310044 0.236775 0.270394 0.237846 0.00000 -4.63697499e-01 3.09149323e-01 -1.35796379e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1786 0.7858 -3.4516 3.7310 -90.1023 -154.0214 -150.9216 -6.8553 29.0020 -8.1856 41.5795 -22.3396 -19.2398 -6.8553 29.0020 -8.1856 -116.4576 -9.2912 -10.1036 5.8366 40.0147 -215.6176 33.5323 5.6397 6.8872 -21.5187 -23871.8166 -523.1305 -1034.6953 -200.5736 2038.8726 306.3882 140.3734 615.0202 123.4535 -5328.7318 -5623.1714 -238.7911 -112.2081 169.3425 70.4295 0 -1088.9651522 6.152E-9 9.149E-6 30.913319,-16.6089639,-14.3043551,-5.0967169,21.5622719,-6.0857715 C01 [X(C22H21N3O1)] -0.4636975 0.3091493 -1.3579638 @ 0.000000522 -0.000014495 -0.000000322 -0.000028408 0.000004226 0.000008155 0.000010185 -0.000028118 0.000036533 0.000023981 0.000026557 -0.000027732 0.000018260 0.000002948 -0.000013888 -0.000022144 -0.000000059 0.000003476 0.000009599 0.000006181 -0.000011856 -0.000003023 0.000002361 0.000005028 0.000013128 -0.000001146 0.000009469 -0.000000493 0.000004654 0.000004714 0.000016160 -0.000001874 -0.000001282 -0.000005479 0.000000303 0.000008449 -0.000003871 -0.000000123 -0.000005529 -0.000019922 0.000003467 0.000000028 -0.000000384 -0.000003305 0.000008577 0.000002409 0.000007404 -0.000016194 -0.000007521 -0.000005542 0.000006060 0.000012161 -0.000002823 -0.000003141 -0.000002882 0.000002894 0.000000432 0.000000559 -0.000000994 0.000002573 -0.000027771 -0.000001111 -0.000000205 0.000011882 -0.000007892 -0.000000164 -0.000011866 -0.000003588 0.000010161 -0.000001609 -0.000008008 -0.000003921 -0.000002875 0.000012183 -0.000006872 0.000026410 0.000008463 0.000008609 0.000001420 -0.000003121 -0.000003781 0.000000530 -0.000001540 -0.000001325 0.000001885 0.000004633 -0.000007177 0.000002710 -0.000003201 0.000003051 -0.000002597 0.000004974 -0.000004934 -0.000000389 -0.000004667 0.000004124 0.000002412 0.000005081 -0.000003197 -0.000001408 0.000000960 -0.000001314 0.000000230 -0.000007231 -0.000000021 -0.000000978 0.000004514 0.000000938 -0.000001128 0.000002566 -0.000000972 -0.000001682 -0.000001888 -0.000000814 -0.000001603 -0.000003041 0.000000172 0.000002135 0.000002812 -0.000004423 -0.000001076 0.000004248 -0.000001942 0.000004528 -0.000000880 0.000000586 -0.000001031 -0.000004895 0.000005800 0.000006781 0.000001270 -0.000000554 -0.000007088 -0.000001100 -0.000011103 -0.000004152 0.000003713 0.000003840 -0.000006506 -0.000005770 0.000001888 322.2548999999998 AuxInfo=1/0/N:24,26,8,17,18,9,10,12,13,22,23,14,15,19,20,25,7,5,6,11,21,16,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.1/rA:47O1NN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;s5;s5;s2;s6;s6;s9s11;s10s11;s3;s7;s7;s12s16;s13s16;s4;s17s21;s18s21;s8;s1s2;s25;s8;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s24;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270686 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:24,26,8,17,18,9,10,12,13,22,23,14,15,19,20,25,7,5,6,11,21,16,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.1/rA:47O1NN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;s5;s5;s2;s6;s6;s9s11;s10s11;s3;s7;s7;s12s16;s13s16;s4;s17s21;s18s21;s8;s1s2;s25;s8;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s24;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32026.inp" -scrdir="/scratch/" chk=000270686-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270686 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000068 0.000023 0.109861 0.025077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.921303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1886.2044608843 302 708 302 91 91 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:24,26,8,17,18,9,10,12,13,22,23,14,15,19,20,25,7,5,6,11,21,16,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.1/rA:47O1NN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;s5;s5;s2;s6;s6;s9s11;s10s11;s3;s7;s7;s12s16;s13s16;s4;s17s21;s18s21;s8;s1s2;s25;s8;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s24;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349684 0.000000 10.922372 10.059425 0.000000 11.407425 10.758316 1.311838 0.000000 5.378212 4.288881 5.771912 6.497085 0.000000 6.761467 5.774748 4.286288 5.035470 1.485997 0.000000 15.668394 15.013680 5.029939 4.279914 10.732991 9.253387 0.000000 17.178969 16.530374 6.524373 5.799505 12.247596 10.766407 1.520467 0.000000 5.389364 3.730406 6.606799 7.477576 1.423738 2.536568 11.619556 13.119688 0.000000 4.279929 3.769387 6.644028 7.182469 1.422882 2.537745 11.451821 12.967310 2.430037 0.000000 2.994055 1.422241 8.639736 9.339087 2.868097 4.354089 13.592181 15.108607 2.455623 2.443154 0.000000 7.864815 6.614874 3.715980 4.756885 2.535632 1.424427 8.736203 10.215840 3.028435 3.785045 5.237214 0.000000 7.243734 6.635764 3.791684 4.196764 2.537452 1.429005 8.476218 9.995253 3.787353 3.029984 5.233967 2.443242 0.000000 4.393719 2.432835 7.994192 8.830412 2.464720 3.828298 13.003615 14.507736 1.404402 2.804281 1.421971 4.412357 4.962868 0.000000 2.921774 2.503068 8.031737 8.586352 2.479268 3.839800 12.857897 14.373847 2.827910 1.407212 1.421175 4.974820 4.417472 2.450269 0.000000 9.510346 8.635926 1.428819 2.305893 4.347232 2.861242 6.411311 7.918303 5.232742 5.230438 7.215305 2.453569 2.447353 6.606047 6.611563 0.000000 14.910643 14.419899 4.758716 3.717609 10.190387 8.743113 1.419352 2.559829 11.186699 10.777333 13.007241 8.436915 7.794694 12.536644 12.175189 6.006215 0.000000 15.074365 14.255447 4.198370 3.792173 9.969458 8.484260 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5.013672 2.490198 6.072661 4.530708 4.347384 0.000000 15.495078 15.125489 5.717296 4.580987 10.951353 9.535125 2.178526 2.764435 12.001536 11.447496 13.724904 9.337090 8.491202 13.325992 12.830524 6.886826 1.096690 3.437615 8.114457 7.126733 3.445058 2.172622 3.927655 3.538044 15.895112 17.387092 2.479201 3.720571 11.862450 10.842509 10.268865 8.873714 14.138147 13.306377 0.000000 15.783485 14.854936 4.882096 4.694901 10.592471 9.118520 2.178980 2.752928 11.277065 11.509312 13.445486 8.295041 8.657111 12.679460 12.893024 6.298530 3.434344 1.097430 6.889516 7.329355 3.440710 3.915302 2.167697 3.395386 15.888492 17.277835 3.754249 2.527096 10.806253 11.225947 8.875970 9.479628 13.265022 13.627892 4.342378 0.000000 10.032183 8.743278 2.572046 3.874935 4.718539 3.462332 7.182418 8.579866 5.096928 5.920145 7.390473 2.185146 3.910818 6.467837 7.146109 2.164089 7.183255 6.052856 1.094982 3.436108 4.754382 6.109595 4.728145 9.175175 9.901793 11.181439 9.315474 8.710629 4.559518 6.066476 2.510046 5.006146 6.978589 8.066173 8.199266 6.381494 0.000000 9.161199 8.763963 2.784122 2.506135 4.718411 3.468596 6.627105 8.125004 5.922713 5.091455 7.380276 3.922245 2.182548 7.132789 6.461323 2.173139 5.777299 6.288196 3.437805 1.094098 3.867468 4.368407 5.036771 8.803339 9.514667 11.003107 8.438169 8.697583 6.078354 4.545150 5.016957 2.506782 8.051887 6.979509 6.385474 7.200186 4.326305 0.000000 12.983559 12.660301 3.873256 2.570133 8.549884 7.182864 3.460370 4.748328 9.665144 8.972973 11.271806 7.178135 6.045834 10.948330 10.343336 4.749449 2.190714 3.912722 6.106483 4.724847 2.164059 1.095146 3.438561 5.489705 13.396955 14.892257 4.804988 5.540847 9.629443 8.352132 8.188997 6.363564 11.806624 10.801832 2.525862 5.010131 6.443391 3.897312 0.000000 13.331929 12.343812 2.503435 2.782041 8.095066 6.631099 3.467300 4.745215 8.760574 9.059286 10.938286 5.773426 6.285135 10.161756 10.427876 3.863407 3.925045 2.187676 4.367947 5.034601 2.173208 3.440195 1.094286 5.402376 13.395801 14.771429 5.571058 4.826920 8.306602 8.850419 6.372360 7.190027 10.756692 11.201297 5.021695 2.521699 3.899424 5.130113 4.327111 0.000000 17.447158 16.810138 6.923298 6.411445 12.559389 11.095116 2.818261 2.205127 13.428002 13.265818 15.396749 10.429824 10.455800 14.804839 14.661001 8.297409 3.870514 3.150673 9.063721 9.099198 5.079766 4.880849 4.330065 1.104984 17.713172 19.162451 3.106042 2.543371 13.107495 12.793332 11.081792 11.146173 15.499287 15.256024 4.225733 2.968637 8.680889 8.757456 5.801493 4.968319 0.000000 18.799468 18.231381 8.279455 7.598327 13.963066 12.489968 3.508545 2.203467 14.868537 14.628829 16.811885 11.907155 11.739401 16.249164 16.032668 9.663683 4.383949 4.322305 10.537842 10.352485 6.205263 5.671860 5.623882 1.105369 19.107379 20.574500 2.517584 2.515130 14.562012 14.110775 12.615797 12.349933 16.962131 16.595396 4.329538 4.207717 10.213809 9.883895 6.476685 6.398161 1.790484 0.000000 17.339595 16.915534 7.186006 6.382925 12.691257 11.243952 2.818991 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19.510696 20.893587 19.569207 2.568150 1.790986 1.791737 0.000000 C22H21N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:24,26,8,17,18,9,10,12,13,22,23,14,15,19,20,25,7,5,6,11,21,16,2,4,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.1/rA:47O1NN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;s5;s5;s2;s6;s6;s9s11;s10s11;s3;s7;s7;s12s16;s13s16;s4;s17s21;s18s21;s8;s1s2;s25;s8;s8;s9;s10;s12;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s24;s24;s2;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1877451 0.0430361 0.0419348 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= 19701 NPrTT= 101185 LenC2= 13209 LenP2D= 41017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.69D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 264 264 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1088.52459798983 -1087.89175983812 0.632838151715 -1086.56083374605 1.330926092065 -1088.75869824501 -2.197864498962 -1088.90337116834 -0.144672923324 -1088.95017380275 -0.046802634410 -1088.96306369784 -0.012889895096 -1088.96487890528 -0.001815207439 -1088.96499662923 -0.000117723944 -1088.96506832843 -0.000071699201 -1088.96507486835 -0.000006539919 -1088.96514400384 -0.000069135497 -1088.96515065968 -0.000006655838 -1088.96514628194 0.000004377744 -1088.96515294615 -0.000006664211 -1088.96515317332 -0.000000227172 -1088.96515319313 -0.000000019810 -1088.96515319328 -0.000000000153 -1088.96515319335 -0.000000000068 -1088.96515319343 -0.000000000080 -1088.96515319 20 1.083459871752e+03 -6.305102354038e+03 2.246472868209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 550000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 3.15D+03 5.00D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 5.46D+02 3.64D+00. 141 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.89D+00 1.21D-01. 141 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.54D-03 2.90D-03. 101 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.78D-07 5.25D-05. 16 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.08D-11 2.38D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.13D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.40D-14 Solved reduced A of dimension 683 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 799.740 -12.768 238.491 -3.763 5.314 127.124 1315.041 -52.285 550.204 -23.943 16.428 204.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5123.200S 2018-03-16T18:18:07.000+01:00 -18.74660 -14.05243 -14.03060 -14.03047 -10.01706 -9.96337 -9.93323 -9.93149 -9.92515 -9.92090 -9.91975 -9.91885 -9.91556 -9.91267 -9.91112 -9.91008 -9.91005 -9.90975 -9.90833 -9.90760 -9.90708 -9.90691 -9.90589 -9.90569 -9.90350 -9.88901 -0.95993 -0.93278 -0.87254 -0.79671 -0.78640 -0.77349 -0.73701 -0.71336 -0.69498 -0.68760 -0.67910 -0.67832 -0.67275 -0.64888 -0.61491 -0.58458 -0.57241 -0.56136 -0.55282 -0.54670 -0.52743 -0.52056 -0.50601 -0.49617 -0.47387 -0.45493 -0.43833 -0.43113 -0.42266 -0.41571 -0.41481 -0.40238 -0.39736 -0.39349 -0.38886 -0.38356 -0.37811 -0.37664 -0.37563 -0.37385 -0.37151 -0.36504 -0.36206 -0.35489 -0.35213 -0.34047 -0.33361 -0.32680 -0.32070 -0.31617 -0.31472 -0.30395 -0.30202 -0.29809 -0.29317 -0.29115 -0.27828 -0.24436 -0.23523 -0.23169 -0.22946 -0.21205 -0.21167 -0.18751 -0.17316 -0.11231 -0.06247 -0.04774 -0.03924 -0.03782 -0.02957 -0.01010 0.01415 0.03744 0.08026 0.08788 0.09165 0.09439 0.09780 0.09924 0.10351 0.10670 0.11703 0.12288 0.12685 0.13259 0.14298 0.14471 0.14654 0.14843 0.15799 0.15997 0.16113 0.16355 0.16505 0.17037 0.17148 0.17589 0.17667 0.18270 0.18840 0.19183 0.19987 0.20311 0.20559 0.21386 0.21540 0.21820 0.23234 0.23706 0.24361 0.24903 0.25317 0.25823 0.26054 0.26663 0.26856 0.27015 0.27754 0.28384 0.29084 0.29790 0.30091 0.30489 0.30732 0.31257 0.31697 0.32059 0.32458 0.32910 0.33138 0.33576 0.34157 0.34223 0.34788 0.35200 0.35604 0.35925 0.36343 0.36742 0.37027 0.37327 0.37631 0.37858 0.38209 0.38761 0.39482 0.39561 0.39867 0.40385 0.41571 0.41838 0.42257 0.42456 0.42792 0.43234 0.43464 0.43652 0.43906 0.45015 0.45186 0.45650 0.45847 0.46808 0.47514 0.48743 0.49000 0.49319 0.49930 0.51244 0.51805 0.52796 0.53765 0.54879 0.56411 0.57741 0.58870 0.59638 0.60682 0.61203 0.62047 0.62736 0.62948 0.63753 0.64026 0.64579 0.65611 0.65912 0.66472 0.67728 0.68623 0.70306 0.70817 0.72947 0.75614 0.76265 0.77936 0.77971 0.79623 0.82114 0.83276 0.85650 0.86847 0.87709 0.90070 0.91867 0.93099 0.93454 0.94596 0.94725 0.95551 0.96594 0.97160 0.97549 0.98366 0.99281 1.01408 1.04054 1.04141 1.04596 1.04857 1.05518 1.06224 1.07061 1.07935 1.08999 1.09459 1.09961 1.11325 1.11943 1.14075 1.17261 1.18889 1.19966 1.20763 1.21849 1.22849 1.25276 1.29106 1.33216 1.34135 1.35891 1.37245 1.40867 1.46426 1.47128 1.47564 1.49742 1.55771 1.66517 22.26511 22.30001 22.40047 22.43400 22.52850 22.54412 22.56863 22.57371 22.57717 22.58635 22.60216 22.60373 22.62380 22.63861 22.66101 22.70743 22.71355 22.71906 22.72449 22.76920 22.77968 22.79354 31.48213 31.49074 31.60125 41.53438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.253981 -0.438870 -0.113450 -0.114718 0.369326 0.352226 0.498376 -0.534949 -0.376227 -0.387294 0.487527 -0.377539 -0.365504 -0.469301 -0.367298 0.153824 -0.391227 -0.373202 -0.367552 -0.314794 0.158419 -0.345750 -0.299468 -0.669796 0.213002 -0.799812 0.211429 0.211805 0.237424 0.238134 0.235429 0.237046 0.218013 0.308209 0.234876 0.232121 0.247938 0.273249 0.248393 0.272507 0.223868 0.218434 0.224108 0.310040 0.236775 0.270393 0.237842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.253981 -0.128830 -0.113450 -0.114718 0.369326 0.352226 0.498376 -0.111715 -0.138803 -0.149160 0.487527 -0.142110 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -85.4568 14.9100 20.3697 26.9343 32.9025 44.0013 53.0128 65.5932 81.5428 87.9365 113.2196 132.4689 148.3368 163.1897 193.3533 210.8599 243.7797 253.3779 280.8709 299.6317 328.4046 353.6393 379.1301 396.3489 403.6813 411.1415 418.7885 422.5448 443.4703 498.3388 512.5139 527.5616 545.8040 562.1712 576.4552 583.2950 623.6337 632.3545 636.8890 643.1021 646.2637 708.7032 728.8249 742.5289 754.4305 760.6808 787.1619 820.2075 824.1276 829.8913 842.2969 848.2568 851.9240 859.3410 872.4013 900.7145 929.3013 948.7641 967.4057 972.6079 974.7845 983.4359 989.0525 991.1767 991.5386 992.3836 1002.4684 1003.6468 1024.4510 1030.3023 1042.6712 1057.9299 1111.5648 1117.1854 1129.3247 1139.7462 1160.6675 1191.3499 1200.7352 1216.2616 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