Gaussian 09 GINC-KIMIK2069 CBGUSER 000180230 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18785.inp" -scrdir="/scratch/" chk=000180230.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 000180230 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 4 6 10 18 19 5 6 7 8 9 13 10 20 11 14 15 10 16 21 12 22 23 12 24 25 26 27 28 29 30 31 32 33 34 35 36 17 18 19 37 38 39 1.4774 1.4611 1.199 1.3975 1.3994 1.5555 1.5146 1.5292 1.5775 1.5358 1.5296 1.5294 1.0807 1.5546 1.5337 1.54 1.5382 1.4805 1.1288 1.5372 1.1085 1.1051 1.5344 1.1055 1.1096 1.1074 1.1078 1.098 1.1004 1.0961 1.1001 1.0957 1.0955 1.0947 1.0939 1.1002 1.4481 1.3767 1.3676 1.0772 1.0647 1.0665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 1 1 5 5 6 4 4 4 8 8 9 1 1 4 4 10 4 4 4 11 11 14 5 5 5 10 10 16 5 5 5 12 12 22 2 2 6 7 7 7 12 12 24 9 9 9 11 11 26 5 5 5 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 17 16 16 19 3 3 16 3 3 17 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 5 7 6 7 7 8 9 13 9 13 13 10 20 10 20 20 11 14 15 14 15 15 10 16 21 16 21 21 12 22 23 22 23 23 6 8 8 12 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 18 18 19 37 37 16 38 38 17 39 39 105.9081 111.4075 113.085 108.1323 119.7908 129.1541 103.0576 107.7887 111.2545 113.6083 108.9928 111.8198 108.0375 117.001 107.2401 127.7122 120.8344 106.3379 111.3503 109.9175 111.6861 108.9257 108.5849 103.8958 114.8376 108.0325 115.6822 105.3335 108.4296 110.5801 109.7494 110.4457 109.5655 110.1293 106.2768 124.8867 128.8194 106.2893 114.32 109.2405 108.4629 109.6098 108.9502 105.9145 112.6803 109.8661 109.2385 110.0094 109.121 105.6797 111.1294 111.925 111.917 107.1234 106.8847 107.5839 111.9256 111.094 111.5647 107.1342 107.5137 107.3645 111.7477 111.5802 111.145 107.4832 106.858 107.7912 127.1412 126.4453 106.4103 106.7995 124.6366 128.5397 110.3714 113.3248 136.3025 110.5096 113.1316 136.3587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 19 19 18 18 1 1 1 6 6 6 7 7 7 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 9 9 9 1 1 4 4 20 20 4 4 4 14 14 14 15 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 14 14 14 5 5 16 16 21 21 5 5 10 10 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 18 18 8 8 17 17 16 16 37 37 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 16 38 17 39 8 9 13 8 9 13 8 9 13 10 20 10 20 11 14 15 11 14 15 11 14 15 10 16 21 10 16 21 10 16 21 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 2 8 2 8 2 8 12 24 25 12 24 25 12 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 6 2 6 2 6 17 18 17 18 17 18 11 26 27 11 26 27 11 26 27 9 26 27 9 26 27 9 26 27 19 37 19 37 3 38 3 38 3 39 3 39 0.3326 -179.3199 -0.2149 179.7038 -39.9587 80.4502 -156.6179 22.4544 142.8633 -94.2048 -175.1715 -54.7627 68.1692 -3.2976 153.3868 -163.4889 -6.8046 -83.8364 154.2912 33.9198 50.6871 -71.1853 168.4433 -151.0959 87.0316 -33.3398 -32.8524 -160.1864 78.6796 -149.1881 83.4779 -37.6561 85.4018 -41.9321 -163.0661 53.5865 -67.4026 175.747 167.1133 46.1242 -70.7261 -68.9986 170.0123 53.1619 177.1201 -63.1565 57.7053 64.1497 -176.1269 -55.2651 -62.2937 57.4298 178.2916 -135.9572 44.7653 161.2866 -17.9909 2.673 -176.6045 -48.6345 -171.8523 73.1415 73.0241 -50.1937 -165.1998 -167.0461 69.7361 -45.27 66.1201 -174.1666 -54.4035 -52.5966 67.1167 -173.1202 -172.7266 -53.0133 66.7498 70.2186 -169.4096 -49.0597 -173.6433 -53.2715 67.0784 -51.8119 68.5599 -171.0902 -147.4989 31.7405 -20.6924 158.5469 99.0169 -81.7437 113.209 -67.524 -7.8705 171.3965 -125.8745 53.3926 -57.404 65.6424 -178.8611 63.6942 -173.2594 -57.7629 -179.7499 -56.7035 58.793 55.7268 -67.2395 177.2507 178.745 55.7787 -59.7311 -65.7814 171.2522 55.7424 179.5636 1.2227 0.1783 -178.1626 -179.7094 -0.1713 -0.3185 179.2196 0.0249 -179.8668 178.2797 -1.612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11054 LenP2D= 36775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.09D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00225 0.00264 0.00336 0.00459 0.00520 0.00586 0.00717 0.01469 0.01827 0.01990 0.02093 0.02124 0.02234 0.02247 0.02345 0.02789 0.03074 0.03806 0.03942 0.04431 0.04647 0.04731 0.04747 0.05003 0.05042 0.05198 0.05279 0.05372 0.05381 0.05607 0.05629 0.05690 0.05856 0.06040 0.06444 0.06678 0.07137 0.07823 0.08021 0.08318 0.08633 0.08824 0.10467 0.11768 0.12680 0.13744 0.14653 0.14994 0.15386 0.15872 0.15936 0.15967 0.15987 0.15998 0.16000 0.16000 0.16009 0.16024 0.16054 0.16207 0.16340 0.17730 0.19977 0.20636 0.22301 0.23146 0.23493 0.24000 0.24763 0.24903 0.25740 0.25991 0.26302 0.27267 0.27841 0.28139 0.28390 0.28626 0.29071 0.29175 0.30266 0.30677 0.30962 0.31534 0.32646 0.32756 0.32837 0.32893 0.33073 0.33169 0.33641 0.33744 0.34079 0.34143 0.34151 0.34215 0.34351 0.34381 0.34609 0.35270 0.36026 0.36514 0.37434 0.37802 0.38518 0.42398 0.43975 0.47915 0.51171 0.91635 RFO step: Lambda=-4.48034341D-07. 1 2 3 0.00150466 0.00000254 0.00000000 0.00000232 0.00000030 0.00000030 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 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.88456 2.87834 2.36807 2.65537 2.66325 2.94827 2.85001 2.91075 3.01716 2.92583 2.93134 2.86115 2.06491 2.96583 2.94022 2.93255 2.92322 2.83984 2.09570 2.93470 2.09544 2.09232 2.93193 2.09357 2.09507 2.09304 2.09176 2.08539 2.07900 2.09079 2.08044 2.08935 2.08970 2.09113 2.08927 2.08246 2.75225 2.62059 2.60978 2.05482 2.05368 2.05214 1.85242 1.91968 1.96505 1.89193 2.11063 2.22826 1.78353 1.88158 1.96242 1.99266 1.89097 1.94776 1.89753 2.03313 1.86774 2.20236 2.12542 1.83340 1.97181 1.93600 1.94468 1.90335 1.87452 1.78099 2.04905 1.84421 2.03458 1.83127 1.90290 1.93840 1.89985 1.92259 1.89991 1.92640 1.87524 2.18783 2.23970 1.85414 2.00483 1.89270 1.88005 1.91600 1.89781 1.86744 1.96420 1.92031 1.90528 1.92227 1.89936 1.84863 1.90617 1.96267 1.95396 1.87486 1.87863 1.88407 1.97992 1.89927 1.94194 1.87359 1.88633 1.87906 1.94438 1.90770 1.94390 1.87671 1.89018 1.89924 2.24671 2.18511 1.85125 1.87180 2.20124 2.20934 1.92998 2.01598 2.33715 1.91932 2.01546 2.34832 0.00330 -3.12688 -0.00180 3.12783 -0.72440 1.38084 -2.74808 0.39587 2.50110 -1.62782 -3.06288 -0.95764 1.19662 -0.01273 2.69222 -2.80956 -0.10461 -1.41961 2.74034 0.63447 0.90020 -1.22303 2.95429 -2.62455 1.53540 -0.57046 -0.61522 -2.86218 1.29540 -2.64147 1.39476 -0.73085 1.45968 -0.78728 -2.91289 0.90829 -1.18321 3.04807 2.87670 0.78521 -1.26670 -1.25487 2.93682 0.88491 2.89472 -1.30890 0.81591 0.93674 3.01630 -1.14208 -1.27161 0.80796 2.93276 -2.47823 0.71847 2.69037 -0.39611 -0.03805 -3.12454 -0.85918 -3.00964 1.25821 1.28167 -0.86879 -2.88413 -2.93530 1.19742 -0.81792 1.25898 -2.94000 -0.87242 -0.80025 1.28396 -2.93165 -2.88367 -0.79947 1.26812 1.22735 -2.98433 -0.88515 -3.04487 -0.97337 1.12581 -0.93518 1.13633 -3.04768 -2.45217 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2.93992 2.93267 2.92328 2.83954 2.09600 2.93472 2.09537 2.09229 2.93187 2.09347 2.09502 2.09299 2.09172 2.08544 2.07887 2.09071 2.08040 2.08926 2.08959 2.09093 2.08915 2.08228 2.75216 2.62039 2.60963 2.05466 2.05340 2.05190 1.85249 1.91970 1.96499 1.89178 2.11084 2.22818 1.78363 1.88158 1.96256 1.99268 1.89081 1.94768 1.89721 2.03309 1.86760 2.20278 2.12542 1.83357 1.97177 1.93620 1.94466 1.90316 1.87440 1.78109 2.04932 1.84455 2.03432 1.83098 1.90275 1.93857 1.89975 1.92241 1.90003 1.92637 1.87526 2.18767 2.23978 1.85421 2.00454 1.89285 1.88014 1.91592 1.89785 1.86756 1.96432 1.92015 1.90529 1.92218 1.89944 1.84867 1.90598 1.96303 1.95397 1.87497 1.87828 1.88410 1.97992 1.89963 1.94189 1.87346 1.88624 1.87898 1.94436 1.90774 1.94376 1.87666 1.89018 1.89942 2.24697 2.18482 1.85129 1.87185 2.20143 2.20912 1.92990 2.01602 2.33720 1.91924 2.01555 2.34831 0.00388 -3.12691 -0.00211 3.12766 -0.72389 1.38142 -2.74751 0.39628 2.50159 -1.62734 -3.06254 -0.95723 1.19702 -0.01315 2.69244 -2.80997 -0.10439 -1.41975 2.74015 0.63432 0.90028 -1.22301 2.95434 -2.62456 1.53533 -0.57050 -0.61541 -2.86229 1.29504 -2.64172 1.39458 -0.73127 1.45963 -0.78725 -2.91310 0.90774 -1.18394 3.04748 2.87628 0.78461 -1.26716 -1.25554 2.93597 0.88420 2.89898 -1.30440 0.82071 0.94089 3.02070 -1.13737 -1.26732 0.81249 2.93760 -2.47814 0.71866 2.69070 -0.39569 -0.03846 -3.12485 -0.85926 -3.00954 1.25804 1.28162 -0.86865 -2.88425 -2.93562 1.19729 -0.81832 1.25859 -2.94032 -0.87264 -0.80081 1.28347 -2.93204 -2.88392 -0.79964 1.26803 1.22604 -2.98570 -0.88635 -3.04597 -0.97452 1.12482 -0.93648 1.13496 -3.04888 -2.45211 0.63208 -0.19579 2.88840 1.91029 -1.28871 1.64509 -1.47850 -0.47512 2.68448 -2.54259 0.61701 -0.97419 1.17644 -3.08515 1.11732 -3.01523 -0.99364 -3.11164 -0.96101 1.06059 0.97165 -1.17784 3.08596 3.10954 0.96004 -1.05934 -1.13596 2.99773 0.97835 -3.12364 0.05825 0.00264 -3.09866 3.12293 -0.03220 -0.00405 3.12401 -0.00031 -3.12693 3.10076 -0.02586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000030 0.009721 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.614484e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 4 6 10 18 19 5 6 7 8 9 13 10 20 11 14 15 10 16 21 12 22 23 12 24 25 26 27 28 29 30 31 32 33 34 35 36 17 18 19 37 38 39 1.5264 1.5232 1.2531 1.4052 1.4093 1.5602 1.5082 1.5403 1.5966 1.5483 1.5512 1.5141 1.0927 1.5694 1.5559 1.5518 1.5469 1.5028 1.109 1.553 1.1089 1.1072 1.5515 1.1079 1.1087 1.1076 1.1069 1.1035 1.1002 1.1064 1.1009 1.1056 1.1058 1.1066 1.1056 1.102 1.4564 1.3868 1.381 1.0874 1.0868 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 18 1 1 5 5 6 4 4 4 8 8 9 1 1 4 4 10 4 4 4 11 11 14 5 5 5 10 10 16 5 5 5 12 12 22 2 2 6 7 7 7 12 12 24 9 9 9 11 11 26 5 5 5 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 17 16 16 19 3 3 16 3 3 17 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 5 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 19 19 18 18 1 1 1 6 6 6 7 7 7 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 9 9 9 1 1 4 4 20 20 4 4 4 14 14 14 15 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 14 14 14 5 5 16 16 21 21 5 5 10 10 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 18 18 8 8 17 17 16 16 37 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 18 18 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 16 38 17 39 8 9 13 8 9 13 8 9 13 10 20 10 20 11 14 15 11 14 15 11 14 15 10 16 21 10 16 21 10 16 21 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 2 8 2 8 2 8 12 24 25 12 24 25 12 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 6 2 6 2 6 17 18 17 18 17 18 11 26 27 11 26 27 11 26 27 9 26 27 9 26 27 9 26 27 19 37 19 37 3 38 3 38 3 39 3 0.1893 -179.1571 -0.1029 179.2114 -41.505 79.1161 -157.4536 22.6816 143.3027 -93.267 -175.4901 -54.869 68.5613 -0.7291 154.253 -160.9761 -5.994 -81.3377 157.0097 36.3527 51.5779 -70.0747 169.2682 -150.3755 87.9719 -32.6852 -35.2498 -163.9908 74.2208 -151.3451 79.9138 -41.8745 83.6332 -45.1078 -166.8962 52.0411 -67.7927 174.6415 164.8229 44.9891 -72.5767 -71.8989 168.2673 50.7015 165.8554 -74.9943 46.7481 53.6711 172.8214 -65.4362 -72.8577 46.2926 168.035 -141.9924 41.1652 154.1469 -22.6955 -2.1803 -179.0227 -49.2272 -172.4396 72.09 73.4343 -49.778 -165.2484 -168.1806 68.6071 -46.8633 72.1344 -168.4497 -49.9859 -45.8507 73.5652 -167.971 -165.2221 -45.8062 72.6576 70.322 -170.9896 -50.7154 -174.4582 -55.7697 64.5044 -53.5818 65.1067 -174.6192 -140.4987 36.2184 -11.2364 165.4807 109.4659 -73.817 94.3884 -84.5524 -27.0818 153.9774 -145.5779 35.4813 -55.8294 67.4018 -176.7672 64.0023 -172.7665 -56.9355 -178.3035 -55.0723 60.7587 55.6733 -67.4951 176.8051 178.1695 55.0011 -60.6987 -65.0871 171.7445 56.0447 -178.9699 3.3731 0.1294 -177.5276 178.9423 -1.8765 -0.1979 178.9833 -0.0156 -179.1469 177.6274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460946 0.000000 6.328628 4.978380 0.000000 1.477383 3.585081 5.931475 0.000000 2.505977 3.571049 4.507790 1.555523 0.000000 1.461056 2.423778 6.064725 1.514629 2.486002 0.000000 2.508580 5.007285 7.169321 1.529247 2.668702 2.749124 0.000000 2.649760 2.473062 3.711802 2.452921 1.577466 2.454576 3.914721 0.000000 3.152290 4.930343 4.820653 2.497609 1.535806 3.714443 3.068193 2.605298 0.000000 2.420275 1.199044 4.792749 2.450805 2.453539 1.529446 3.932808 1.538183 3.792471 0.000000 3.180948 6.023436 7.263637 2.468358 3.000051 3.900779 1.554575 4.367527 2.556617 4.851044 0.000000 3.745803 6.029818 6.174963 2.871174 2.526110 4.357057 2.595376 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0.51137 0.23186 0.51806 0.27260 0.51450 0.26157 0.51895 0.26980 0.51452 0.25916 0.51433 0.26533 0.51664 0.27495 0.51509 0.26384 0.50883 0.23473 0.51060 0.19460 0.52363 0.19831 0.52048 0.21272 -2.8089 -2.3021 -1.1899 3.8217 -113.7118 -118.3528 -112.8397 0.5422 0.3314 -3.6828 1.2563 -3.3847 2.1284 0.5422 0.3314 -3.6828 26.0275 2.2168 24.7418 -9.7214 15.5263 -18.3252 22.2185 3.7499 10.9224 1.4443 -4284.8875 -1428.1742 -624.4646 100.6732 -95.1986 -46.4805 21.2100 26.1932 14.7519 -1013.8353 -824.8615 -323.6816 -7.6586 25.5205 7.0970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590403 0.000000 6.306311 5.012297 0.000000 1.526441 3.600270 6.043002 0.000000 2.528302 3.582445 4.654716 1.560157 0.000000 1.523152 2.461370 6.125559 1.508161 2.488785 0.000000 2.551238 5.002412 7.351326 1.540302 2.697589 2.736113 0.000000 2.644251 2.523378 3.743560 2.456648 1.596611 2.448428 3.939922 0.000000 3.156335 4.990016 4.932921 2.511704 1.548283 3.728576 3.108001 2.640210 0.000000 2.468334 1.253130 4.841531 2.429642 2.443912 1.514055 3.909791 1.546903 3.814967 0.000000 3.171978 6.048287 7.422765 2.467957 3.021197 3.886035 1.569448 4.390047 2.581889 4.840654 0.000000 3.750044 6.075301 6.373115 2.886682 2.556783 4.368105 2.630277 3.989375 1.552978 4.873443 1.551509 0.000000 3.881095 3.933996 4.685548 2.586072 1.551198 3.353400 3.329168 2.552321 2.563494 3.123941 3.810635 3.170172 0.000000 3.902538 5.480842 7.806698 2.581542 3.352052 3.574442 1.555898 4.705608 3.931360 4.573807 2.582195 3.271369 3.242357 0.000000 2.825556 5.548569 8.578849 2.547170 4.011640 3.116201 1.551837 4.948767 4.437004 4.575578 2.541956 3.952186 4.761606 2.504645 0.000000 4.137065 3.026290 2.295097 3.856028 2.648772 3.832078 5.264686 1.502777 3.413848 2.594425 5.595386 4.868920 2.980545 5.814169 6.392155 0.000000 5.230472 3.075905 2.285360 4.789841 3.668953 4.558036 6.158606 2.667967 4.636780 3.170580 6.687971 5.970451 3.442714 6.423509 7.285067 1.456427 0.000000 5.002280 4.323016 1.405163 4.839220 3.494448 5.010019 6.156993 2.565896 3.698858 3.870461 6.172163 5.208490 3.888495 6.789080 7.336793 1.386754 2.272082 0.000000 6.386231 4.371757 1.409331 5.985004 4.704760 5.868002 7.320122 3.752324 5.373754 4.479758 7.664922 6.747783 4.434700 7.582318 8.518515 2.284973 1.381037 2.249764 0.000000 2.235784 2.816369 7.085994 2.326907 3.510181 1.092703 3.114804 3.491114 4.739781 2.286672 4.468612 5.193357 4.179545 3.775988 3.030548 4.800469 5.357745 6.030200 6.708612 0.000000 2.354861 3.102733 4.073318 2.744611 2.176067 2.735282 4.170196 1.108998 2.700052 2.122830 4.399878 4.086066 3.472083 5.226039 4.998553 2.138911 3.472576 2.746554 4.370754 3.759495 0.000000 2.863188 5.125770 5.119553 2.794896 2.176312 3.814374 3.483453 2.759759 1.108860 3.931363 2.849021 2.180473 3.504795 4.618200 4.536193 3.636000 5.019368 3.769047 5.718264 4.822492 2.357448 0.000000 4.148056 5.436826 4.299379 3.486321 2.191919 4.590271 4.119390 2.995028 1.107210 4.378636 3.538543 2.198849 2.741453 4.724288 5.511890 3.263379 4.405204 3.214649 4.885909 5.636903 3.141787 1.786493 0.000000 4.172733 7.026593 8.398847 3.434835 4.023847 4.809908 2.188772 5.459528 3.534441 5.850772 1.107870 2.190395 4.576552 2.725378 2.831892 6.627148 7.663016 7.186948 8.626934 5.253099 5.506728 3.853259 4.368956 0.000000 2.900697 6.210904 7.626218 2.771779 3.432499 3.992727 2.179781 4.524332 2.855807 4.981206 1.108665 2.177471 4.537964 3.506837 2.640717 5.804074 7.028075 6.290515 7.985286 4.566127 4.261556 2.675206 3.859260 1.781737 0.000000 4.493259 6.349912 6.508318 3.334558 2.865050 4.801505 2.949273 4.405540 2.194662 5.234447 2.194812 1.107590 2.893222 3.026899 4.387203 5.112419 6.009080 5.502366 6.755260 5.574294 4.742105 3.098015 2.509052 2.500035 3.095793 0.000000 4.515740 7.026312 6.821397 3.884545 3.508840 5.334503 3.564055 4.794583 2.183030 5.809270 2.177331 1.106912 4.156969 4.241836 4.706376 5.566479 6.740715 5.667740 7.377113 6.169347 4.723260 2.484274 2.531543 2.515976 2.469936 1.767633 0.000000 4.632613 4.200822 3.812026 3.518405 2.179631 4.149952 4.375815 2.711608 2.906157 3.554803 4.673065 3.753948 1.103540 4.314789 5.819201 2.543149 2.818768 3.239071 3.572343 5.033934 3.650489 3.814481 2.660555 5.450776 5.337554 3.445256 4.584297 0.000000 4.427984 4.951875 5.514520 2.990458 2.218133 4.038245 3.212366 3.536682 2.746189 4.100126 3.501760 2.802484 1.100162 2.796546 4.719275 3.998938 4.459628 4.746125 5.337967 4.771760 4.336985 3.813688 2.903913 4.047439 4.413797 2.183499 3.754133 1.776273 0.000000 4.052590 3.425952 5.119457 2.767648 2.216662 3.117594 3.533596 2.853853 3.527132 2.868544 4.400387 4.065869 1.106397 3.218759 4.778372 3.302393 3.421753 4.445276 4.576196 3.735987 3.881847 4.364921 3.812547 5.121993 5.131754 3.772442 5.115590 1.783760 1.784576 0.000000 4.442615 5.749787 7.378995 2.981106 3.221532 4.127723 2.235099 4.699541 3.644643 4.840413 2.772884 2.930512 2.750388 1.100923 3.485267 5.591978 6.142754 6.457833 7.182350 4.523024 5.318552 4.525354 4.227009 2.891864 3.838278 2.347788 3.878929 3.710780 2.000705 2.917714 0.000000 4.663927 6.488518 8.878324 3.511931 4.385849 4.466398 2.180174 5.760516 4.773698 5.594746 2.922979 3.839730 4.304851 1.105635 2.603097 6.902101 7.528274 7.842286 8.678505 4.512398 6.202794 5.397127 5.578871 2.644510 3.799359 3.572195 4.648023 5.352957 3.732679 4.287689 1.777746 0.000000 4.065989 4.972665 7.829844 2.781770 3.605021 3.328411 2.211719 4.712421 4.540485 4.267934 3.541687 4.172463 3.306323 1.105824 2.864726 5.773792 6.179965 6.901551 7.416311 3.320206 5.359809 5.223327 5.298493 3.794931 4.362565 3.915263 5.208373 4.369295 3.079186 2.906513 1.786191 1.785268 0.000000 3.190630 5.270262 8.861071 2.900357 4.419297 3.007575 2.210458 5.187377 5.148277 4.493022 3.520752 4.814308 4.991318 2.703857 1.106578 6.605025 7.326094 7.691964 8.633461 2.558683 5.359796 5.312063 6.192201 3.807217 3.706229 5.124715 5.667757 6.066974 5.035817 4.756762 3.783715 2.810430 2.625414 0.000000 3.844127 6.629843 9.469339 3.494597 4.839312 4.208813 2.182854 5.927232 5.048106 5.648755 2.729698 4.244836 5.477989 2.768726 1.105592 7.340262 8.245079 8.224092 9.448440 4.097087 5.966539 5.179611 6.091668 2.569803 2.867622 4.596884 4.849166 6.542763 5.238199 5.551759 3.703837 2.413882 3.304223 1.784310 0.000000 2.401699 5.543260 8.554506 2.742532 4.193379 3.113470 2.206642 4.889427 4.497618 4.547977 2.832615 4.209241 5.232675 3.484510 1.101989 6.382874 7.399003 7.244889 8.602633 3.075196 4.702651 4.324493 5.604535 3.285138 2.481558 4.872395 4.839942 6.216771 5.338523 5.328385 4.379068 3.668350 3.836207 1.790156 1.795192 0.000000 5.349285 2.630661 3.336203 4.826994 3.951933 4.390998 6.152659 3.052372 5.166321 3.035019 6.913495 6.369120 3.531458 6.257736 7.187190 2.273918 1.087363 3.323052 2.209007 5.016291 3.975616 5.619338 5.086731 7.848625 7.321694 6.332290 7.249534 3.102256 4.542800 3.162969 6.052989 7.348625 5.834560 7.068200 8.161321 7.385446 0.000000 5.101445 5.083210 2.114412 5.090636 3.788162 5.420523 6.313844 3.039564 3.567556 4.469185 6.080779 5.056318 4.430378 7.100549 7.463616 2.279141 3.351506 1.086762 3.252651 6.479485 2.863125 3.411995 3.017627 7.081237 6.066826 5.487452 5.319355 3.871753 5.162984 5.144815 6.774847 8.096998 7.359738 7.951463 8.293176 7.271442 4.385712 0.000000 7.435802 5.161366 2.117111 6.996029 5.724740 6.835235 8.304917 4.812123 6.397652 5.424801 8.678706 7.728194 5.297982 8.461050 9.513176 3.363795 2.278312 3.250926 1.085945 7.618719 5.445867 6.779706 5.850390 9.613348 9.039875 7.656029 8.347370 4.381999 6.142880 5.354246 8.015547 9.550788 8.237799 9.580034 10.438213 9.634802 2.792785 4.175534 0.000000 0.7605048 0.2689241 0.2340495 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= 224 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11024 LenP2D= 36526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.20D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.815586667213 -845.859213055940 -0.043626388727 -846.104088132468 -0.244875076528 -846.143818205133 -0.039730072664 -846.179796114245 -0.035977909112 -846.181788189157 -0.001992074912 -846.181939304470 -0.000151115313 -846.181969290911 -0.000029986440 -846.181973379775 -0.000004088864 -846.182111814073 -0.000138434298 -846.182112027508 -0.000000213436 -846.182112297024 -0.000000269516 -846.182112584390 -0.000000287366 -846.182112602982 -0.000000018592 -846.182112604231 -0.000000001248 -846.182112604358 -0.000000000127 -846.182112604393 -0.000000000035 -846.182112604356 0.000000000037 -846.182112604 18 8.429634132480e+02 -5.069416205746e+03 1.831679903243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10509366e+00 -9.05730476e-01 -4.68144580e-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 8 8 8 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 -0.004921947 -0.002598673 0.040156031 0.051062322 0.062092098 -0.022637669 0.002759825 -0.002576568 0.000189726 0.005012071 -0.004038354 -0.010112947 -0.001821142 0.005244644 0.008010973 0.012279517 -0.000127825 -0.015796671 -0.004474875 0.006349146 -0.000314486 -0.007356326 -0.001666323 0.014705308 0.002775318 -0.003313029 0.004138613 -0.057010987 -0.052468341 0.017761229 -0.003692163 -0.000767913 0.005489444 -0.000531821 -0.010517757 0.000550096 0.000201523 -0.007135184 -0.007263566 0.000205735 -0.007034200 -0.006311430 -0.000186798 0.003846325 0.006045219 0.007174573 0.002848735 0.000558517 -0.004585155 0.000957988 0.000037106 0.005611068 0.001183429 -0.002818493 0.004956934 -0.005846101 0.000352684 -0.004724306 0.006280604 -0.004613026 -0.002638686 -0.000361281 -0.010765144 -0.001145108 0.001542940 -0.000114443 0.001130732 -0.001198306 -0.001328534 -0.001387952 0.000381207 -0.001855249 0.001061497 0.000849487 -0.000283223 -0.000013418 -0.000661499 0.000257619 -0.000253941 0.000162973 -0.000342438 0.003445548 -0.001445472 0.002005488 0.006302290 -0.000163874 0.000478951 0.000066121 0.005480426 -0.004101838 -0.005695071 0.000731482 -0.002349656 -0.006930668 -0.000995097 0.000824425 0.002008922 0.005532145 -0.003194942 0.000319933 0.005603799 -0.005831091 -0.005782914 -0.005138074 -0.002321599 0.000236712 -0.000616710 0.001884688 0.001807849 0.005276359 -0.003713101 -0.007351631 -0.009985528 0.011055163 0.012086417 0.004292326 -0.008431736 0.062092098 0.012297267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.197636013259 -846.197653758610 -0.000017745351 -846.197652517368 0.000001241242 -846.197654022203 -0.000001504835 -846.197654045642 -0.000000023439 -846.197654050598 -0.000000004956 -846.197654052184 -0.000000001586 -846.197654052260 -0.000000000076 -846.197654052236 0.000000000025 -846.197654052 9 8.420654119487e+02 -5.032101810045e+03 1.813634232881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826727 -18.786168 -18.771961 -10.000530 -9.973208 -9.965075 -9.949462 -9.948190 -9.936499 -9.932682 -9.925479 -9.917798 -9.903745 -9.902753 -9.901625 -9.901020 -9.894747 -9.893111 -9.886435 -1.013417 -0.982938 -0.962433 -0.782669 -0.757509 -0.727303 -0.701710 -0.679629 -0.664181 -0.631962 -0.623077 -0.619152 -0.608728 -0.547998 -0.540657 -0.524026 -0.512097 -0.498458 -0.473887 -0.453224 -0.447342 -0.432843 -0.422900 -0.405410 -0.398620 -0.395014 -0.388872 -0.388028 -0.387767 -0.376694 -0.368801 -0.365063 -0.360295 -0.350914 -0.348994 -0.343308 -0.330665 -0.323279 -0.317537 -0.315130 -0.313729 -0.306646 -0.300426 -0.296954 -0.287602 -0.279142 -0.262368 -0.242538 -0.234251 -0.206250 -0.201357 -0.087374 -0.033942 0.018158 0.025604 0.043627 0.064513 0.074116 0.080724 0.082214 0.089766 0.103821 0.106068 0.109273 0.115983 0.118568 0.121160 0.124596 0.130939 0.133125 0.136121 0.138324 0.148348 0.152464 0.155645 0.160369 0.163294 0.172817 0.177874 0.182070 0.188713 0.196444 0.200807 0.204898 0.216611 0.217749 0.220200 0.224317 0.229181 0.242677 0.253685 0.258248 0.265232 0.268850 0.271793 0.284078 0.288208 0.293879 0.300117 0.312621 0.316027 0.326244 0.328902 0.333248 0.335230 0.342275 0.348649 0.367459 0.371387 0.374356 0.383744 0.392279 0.393038 0.402051 0.409812 0.413836 0.420527 0.432850 0.438796 0.446205 0.452480 0.464471 0.474395 0.483337 0.498896 0.503137 0.517148 0.518564 0.527732 0.545331 0.553461 0.572757 0.590685 0.592237 0.608249 0.622162 0.631740 0.647670 0.669777 0.678372 0.694151 0.719657 0.729959 0.742142 0.763292 0.788818 0.804232 0.824255 0.839380 0.858084 0.862121 0.876653 0.893116 0.898243 0.918895 0.937198 0.942877 0.951386 0.963149 0.985978 1.004179 1.011954 1.026962 1.030555 1.036414 1.066754 1.077991 1.085196 1.105486 1.124585 1.138616 1.155625 1.161865 1.167310 1.180869 1.182052 1.205735 1.225404 1.249257 1.264666 1.269235 1.285510 1.323380 1.356707 1.387335 1.411064 1.440687 1.478756 1.516166 1.673665 1.691951 1.751682 22.350140 22.459547 22.483310 22.510921 22.582038 22.590423 22.610933 22.623138 22.639974 22.649776 22.676044 22.680792 22.700809 22.718612 22.740504 22.757544 41.476467 41.528466 41.545582 29.116408 29.117110 29.116710 15.954875 15.955607 15.954052 15.956356 15.955229 15.958156 15.959266 15.954872 15.954258 15.954116 15.958090 15.956878 15.957433 15.955953 15.955150 15.955857 2.500557 2.245155 2.652918 1.485044 1.432583 1.659815 1.555139 1.740063 1.606674 1.684209 1.432119 1.435669 1.457328 1.557063 1.396724 1.518958 1.422672 1.505007 1.414712 1.466580 1.074484 1.194126 1.365219 1.285390 1.419280 1.265062 1.432708 1.621392 1.198028 1.348785 1.495877 1.510379 1.422942 1.164783 1.240743 1.098857 1.253309 1.623720 1.325093 1.824759 1.817264 1.480323 1.399862 1.367328 1.473484 1.419466 1.639962 1.895736 1.905813 1.746829 1.906335 2.206102 1.812933 1.611502 2.172470 1.965549 1.154781 1.611531 1.222414 1.383498 1.278104 1.174195 1.114534 1.269972 1.374250 1.336434 1.282151 1.204103 1.254307 1.320596 1.354977 1.305252 1.331319 1.485067 1.264614 1.161785 1.156044 1.266424 1.526004 1.323429 1.581673 1.334508 1.369224 1.729566 1.481501 1.655040 1.441402 1.468607 1.525768 1.085867 1.353855 1.765187 1.742556 1.456688 1.208481 1.845225 1.438522 1.432946 1.431958 1.962858 1.649828 1.606681 1.613157 1.915262 1.904714 1.765920 1.985460 2.094853 2.037436 2.106694 1.982550 1.830399 2.422737 2.045757 2.239704 1.740088 2.007739 2.073203 2.413881 2.291391 2.236003 2.344109 1.988016 2.328427 2.208908 2.387545 2.136232 1.950003 2.270869 1.902445 2.177167 2.248727 1.790854 2.236018 2.086007 1.981919 2.116580 2.647541 2.151806 2.195211 2.356503 2.315471 2.403248 2.390465 2.140161 2.359205 2.344772 2.682202 2.688845 2.712025 2.571050 2.556494 2.730065 2.871103 3.076172 2.770388 2.828756 2.891405 2.903049 2.888877 2.924449 2.915641 2.952395 2.901589 3.001099 2.769951 2.760949 2.921813 2.780817 2.978955 2.786109 2.778181 2.751814 2.731835 2.712899 2.724469 2.725803 2.812927 2.965351 2.784119 2.932202 2.760659 2.878298 2.973083 2.832565 2.870613 3.221602 3.084142 3.429922 5.129040 5.158482 5.352475 57.414649 57.402839 57.404994 57.412384 57.412473 57.401277 57.397525 57.400378 57.399353 57.393948 57.400444 57.381923 57.399604 57.392435 57.384239 57.402788 105.848053 105.844228 105.841312 8.420654119487D+02 PT4526.900S Fri Oct 6 06:52:14 2017 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 O O O 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 -0.284790 -0.143918 -0.197758 0.306556 0.259186 -0.357866 0.236433 -0.368495 -0.472909 0.128457 -0.461739 -0.467576 -0.787882 -0.741559 -0.769485 0.384485 -0.389885 -0.375162 -0.220335 0.268685 0.287968 0.218406 0.221235 0.211925 0.219127 0.208609 0.214746 0.256765 0.209339 0.223922 0.211253 0.226324 0.220347 0.208413 0.221068 0.256445 0.294803 0.278063 0.266801 0.00000 -9.96507 -9.94946 -9.94819 -9.93650 -9.93268 -9.92548 -9.91780 -9.90374 -9.90275 -9.90163 -9.90102 -9.89475 -9.89311 -9.88644 -1.01342 -0.98294 -0.96243 -0.78267 -0.75751 -0.72730 -0.70171 -0.67963 -0.66418 -0.63196 -0.62308 -0.61915 -0.60873 -0.54800 -0.54066 -0.52403 -0.51210 -0.49846 -0.47389 -0.45322 -0.44734 -0.43284 -0.42290 -0.40541 -0.39862 -0.39501 -0.38887 -0.38803 -0.38777 -0.37669 -0.36880 -0.36506 -0.36029 -0.35091 -0.34899 -0.34331 -0.33066 -0.32328 -0.31754 -0.31513 -0.31373 -0.30665 -0.30043 -0.29695 -0.28760 -0.27914 -0.26237 -0.24254 -0.23425 -0.20625 -0.20136 -0.08737 -0.03394 0.01816 0.02560 0.04363 0.06451 0.07412 0.08072 0.08221 0.08977 0.10382 0.10607 0.10927 0.11598 0.11857 0.12116 0.12460 0.13094 0.13312 0.13612 0.13832 0.14835 0.15246 0.15565 0.16037 0.16329 0.17282 0.17787 0.18207 0.18871 0.19644 0.20081 0.20490 0.21661 0.21775 0.22020 0.22432 0.22918 0.24268 0.25368 0.25825 0.26523 0.26885 0.27179 0.28408 0.28821 0.29388 0.30012 0.31262 0.31603 0.32624 0.32890 0.33325 0.33523 0.34228 0.34865 0.36746 0.37139 0.37436 0.38374 0.39228 0.39304 0.40205 0.40981 0.41384 0.42053 0.43285 0.43880 0.44621 0.45248 0.46447 0.47439 0.48334 0.49890 0.50314 0.51715 0.51856 0.52773 0.54533 0.55346 0.57276 0.59069 0.59224 0.60825 0.62216 0.63174 0.64767 0.66978 0.67837 0.69415 0.71966 0.72996 0.74214 0.76329 0.78882 0.80423 0.82426 0.83938 0.85808 0.86212 0.87665 0.89312 0.89824 0.91889 0.93720 0.94288 0.95139 0.96315 0.98598 1.00418 1.01195 1.02696 1.03055 1.03641 1.06675 1.07799 1.08520 1.10549 1.12459 1.13862 1.15562 1.16186 1.16731 1.18087 1.18205 1.20574 1.22540 1.24926 1.26467 1.26924 1.28551 1.32338 1.35671 1.38734 1.41106 1.44069 1.47876 1.51617 1.67367 1.69195 1.75168 22.35014 22.45955 22.48331 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 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0.85888 0.97450 0.98482 1.31959 1.05117 0.93311 0.44977 0.30366 0.29261 1.13255 0.85911 0.98052 0.85794 1.24893 1.14414 0.97019 0.35689 0.29271 0.33162 1.13241 0.85928 0.96121 0.87939 1.13131 1.19257 1.09135 0.28742 0.39209 0.27533 1.17453 0.81360 0.75552 0.55302 0.92984 0.85866 0.71191 -0.02718 -0.12180 0.05062 1.17439 0.81378 0.71888 0.58388 0.82571 0.86607 0.86703 -0.00306 -0.02694 -0.06765 1.17439 0.81386 0.75425 0.65603 0.90952 0.93455 0.73760 0.12062 0.12127 0.11642 1.17438 0.81387 0.72299 0.54112 0.83834 0.86886 0.86174 0.01956 -0.01897 -0.04506 1.17424 0.81388 0.71286 0.70981 0.87164 0.85331 0.93018 0.02525 0.06057 0.21478 1.17428 0.81414 0.72076 0.66156 0.88348 0.87972 0.89918 0.13167 0.12937 0.17330 1.17468 0.81371 0.79419 0.34565 0.89730 0.86394 0.68286 0.04644 0.08749 0.15922 1.17432 0.81415 0.72161 0.65894 0.88852 0.85601 0.90496 0.15562 0.09370 0.18450 1.17429 0.81421 0.72013 0.64415 0.84946 0.88878 0.91699 0.06291 0.16772 0.21835 1.17421 0.81419 0.71860 0.74771 0.93610 0.91978 0.86319 0.22629 0.23448 0.14493 1.17425 0.81422 0.72300 0.71978 0.92381 0.92256 0.86026 0.21629 0.24126 0.13879 1.17424 0.81424 0.72288 0.72593 0.88306 0.89255 0.93366 0.18133 0.16843 0.24939 1.17431 0.81400 0.74856 0.40973 0.89557 0.85553 0.86566 -0.12941 0.05267 -0.07493 1.17434 0.81408 0.75004 0.54651 0.87683 0.87243 0.88583 0.02454 0.20500 0.22772 1.17440 0.81411 0.76015 0.55073 0.73782 0.90932 0.91296 0.10274 0.20493 0.20132 1.17446 0.81415 0.77023 0.47999 0.96875 0.80517 0.77010 0.15480 0.15511 0.11185 0.51105 0.22373 0.50185 0.20211 0.51237 0.27601 0.51410 0.26219 0.51419 0.27823 0.51234 0.26913 0.51561 0.28218 0.51359 0.27208 0.50917 0.23086 0.51569 0.26614 0.51058 0.27322 0.51582 0.26547 0.51057 0.26575 0.51024 0.27424 0.51180 0.28390 0.51081 0.27472 0.50813 0.23771 0.50848 0.21423 0.51283 0.21538 0.51110 0.22812 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 O O O 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 -0.300849 -0.174611 -0.202363 0.301276 0.247921 -0.338504 0.223167 -0.366517 -0.467469 0.134527 -0.452324 -0.456987 -0.779481 -0.734227 -0.745698 0.388320 -0.377331 -0.368488 -0.204614 0.265213 0.296042 0.211622 0.223710 0.207578 0.218529 0.202203 0.214335 0.259967 0.218172 0.216199 0.218705 0.223674 0.215520 0.204303 0.214474 0.254152 0.277296 0.271781 0.260779 0.00000 -1.19509870e+00 -1.03984713e+00 -5.49103331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0376 -2.6430 -1.3957 4.2615 -113.4824 -119.9269 -111.8271 -1.1129 -0.1210 -2.7558 1.5964 -4.8481 3.2517 -1.1129 -0.1210 -2.7558 15.7564 1.2059 19.2555 -15.4140 10.5827 -26.7101 26.0170 1.6501 10.5588 3.7211 -4453.1337 -1397.9269 -673.2436 79.5662 -159.6444 -40.7101 39.4795 -6.6993 10.3403 -1036.9709 -846.9149 -328.3124 5.2854 13.8251 6.4212 0 -846.1976541 6.094E-9 6.076E-5 1.1868763,-3.6044336,2.4175573,-0.8273962,-0.0899773,-2.0488795 C01 [X(C16H20O3)] -1.1950987 -1.0398471 -0.5491033 @ 0.000005756 0.000015431 0.000058048 -0.000136054 -0.000102874 0.000028636 -0.000045173 0.000046683 -0.000069763 -0.000044001 -0.000278548 -0.000074554 0.000076633 0.000189427 0.000051650 0.000137913 0.000213750 -0.000146805 0.000142732 0.000003274 0.000002864 -0.000059895 -0.000162994 -0.000155717 0.000001908 -0.000006110 0.000014725 -0.000014295 0.000076874 0.000017685 -0.000061672 -0.000010893 0.000016868 -0.000012876 0.000019900 0.000018568 -0.000067922 -0.000020730 0.000010725 -0.000026675 0.000026550 0.000071282 -0.000080015 0.000019811 0.000014419 -0.000012469 0.000020299 -0.000027673 0.000024273 -0.000003576 0.000019794 -0.000058787 0.000033294 0.000088531 0.000042571 0.000020266 -0.000031713 0.000035103 -0.000054386 0.000025078 0.000000773 0.000039148 0.000071471 0.000018469 0.000012899 -0.000013462 0.000003088 0.000020304 -0.000001204 0.000032764 -0.000009428 0.000019341 0.000009118 0.000000985 -0.000004639 0.000008000 0.000007050 0.000025770 0.000011824 0.000007771 0.000012980 0.000006868 0.000000044 -0.000002860 0.000005695 0.000025769 0.000000948 0.000030647 -0.000034356 0.000012595 0.000004643 -0.000016286 0.000018051 0.000031988 -0.000018842 -0.000016964 -0.000014561 -0.000048230 0.000014182 -0.000007481 -0.000055810 0.000025565 0.000029556 0.000011272 -0.000004225 0.000009104 -0.000016951 -0.000049018 0.000017451 -0.000052366 0.000009709 0.000022262 0.000063665 -0.000077715 -0.000067264 0.000017913 0.000026824 240.16939999999988 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000180230 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16470.inp" -scrdir="/scratch/" chk=000180230-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 000180230 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000435 0.000102 0.112305 0.024511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.796969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.2045354770 230 536 230 70 70 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 39 39 39 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 0 240.16939999999988 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590402 0.000000 6.306311 5.012297 0.000000 1.526440 3.600270 6.043002 0.000000 2.528301 3.582445 4.654716 1.560157 0.000000 1.523152 2.461370 6.125558 1.508162 2.488784 0.000000 2.551238 5.002412 7.351326 1.540302 2.697589 2.736113 0.000000 2.644250 2.523378 3.743560 2.456648 1.596610 2.448427 3.939922 0.000000 3.156334 4.990016 4.932921 2.511704 1.548283 3.728576 3.108001 2.640210 0.000000 2.468334 1.253131 4.841530 2.429642 2.443912 1.514055 3.909791 1.546902 3.814967 0.000000 3.171978 6.048286 7.422765 2.467956 3.021197 3.886035 1.569448 4.390047 2.581889 4.840653 0.000000 3.750044 6.075301 6.373115 2.886682 2.556783 4.368105 2.630277 3.989375 1.552977 4.873443 1.551509 0.000000 3.881095 3.933996 4.685548 2.586072 1.551199 3.353400 3.329168 2.552322 2.563495 3.123941 3.810634 3.170172 0.000000 3.902538 5.480842 7.806697 2.581542 3.352052 3.574442 1.555898 4.705608 3.931360 4.573807 2.582194 3.271369 3.242357 0.000000 2.825556 5.548570 8.578849 2.547170 4.011639 3.116202 1.551837 4.948767 4.437004 4.575578 2.541955 3.952186 4.761606 2.504645 0.000000 4.137065 3.026290 2.295097 3.856029 2.648772 3.832079 5.264686 1.502778 3.413849 2.594425 5.595386 4.868920 2.980545 5.814169 6.392155 0.000000 5.230472 3.075905 2.285359 4.789842 3.668953 4.558036 6.158606 2.667968 4.636780 3.170580 6.687971 5.970451 3.442714 6.423510 7.285067 1.456427 0.000000 5.002280 4.323016 1.405162 4.839221 3.494449 5.010019 6.156993 2.565897 3.698859 3.870462 6.172163 5.208490 3.888495 6.789080 7.336794 1.386754 2.272082 0.000000 6.386231 4.371757 1.409331 5.985004 4.704760 5.868002 7.320122 3.752325 5.373754 4.479758 7.664922 6.747783 4.434700 7.582317 8.518515 2.284973 1.381037 2.249764 0.000000 2.235784 2.816369 7.085993 2.326906 3.510180 1.092703 3.114804 3.491114 4.739781 2.286671 4.468611 5.193356 4.179544 3.775988 3.030549 4.800469 5.357745 6.030200 6.708612 0.000000 2.354861 3.102733 4.073318 2.744611 2.176066 2.735282 4.170196 1.108997 2.700051 2.122830 4.399878 4.086066 3.472083 5.226038 4.998553 2.138911 3.472576 2.746554 4.370754 3.759495 0.000000 2.863188 5.125770 5.119553 2.794896 2.176312 3.814374 3.483454 2.759759 1.108860 3.931362 2.849022 2.180473 3.504796 4.618201 4.536193 3.636000 5.019368 3.769047 5.718264 4.822492 2.357447 0.000000 4.148055 5.436826 4.299379 3.486321 2.191920 4.590271 4.119391 2.995028 1.107210 4.378636 3.538542 2.198848 2.741454 4.724288 5.511890 3.263379 4.405205 3.214650 4.885909 5.636903 3.141786 1.786493 0.000000 4.172733 7.026593 8.398847 3.434835 4.023847 4.809909 2.188773 5.459528 3.534441 5.850772 1.107870 2.190395 4.576552 2.725379 2.831892 6.627149 7.663017 7.186949 8.626934 5.253100 5.506728 3.853260 4.368955 0.000000 2.900697 6.210904 7.626217 2.771778 3.432498 3.992727 2.179781 4.524332 2.855806 4.981206 1.108665 2.177471 4.537964 3.506837 2.640716 5.804074 7.028076 6.290515 7.985286 4.566127 4.261556 2.675206 3.859260 1.781737 0.000000 4.493259 6.349912 6.508318 3.334558 2.865050 4.801506 2.949273 4.405541 2.194663 5.234447 2.194812 1.107591 2.893223 3.026899 4.387203 5.112419 6.009080 5.502367 6.755260 5.574294 4.742105 3.098016 2.509052 2.500035 3.095793 0.000000 4.515740 7.026312 6.821397 3.884545 3.508840 5.334503 3.564055 4.794582 2.183029 5.809270 2.177332 1.106912 4.156969 4.241836 4.706376 5.566479 6.740715 5.667740 7.377113 6.169346 4.723259 2.484274 2.531542 2.515976 2.469935 1.767633 0.000000 4.632612 4.200822 3.812026 3.518405 2.179631 4.149952 4.375815 2.711608 2.906157 3.554803 4.673064 3.753947 1.103540 4.314788 5.819201 2.543149 2.818769 3.239071 3.572343 5.033933 3.650488 3.814481 2.660555 5.450776 5.337553 3.445255 4.584297 0.000000 4.427983 4.951874 5.514520 2.990458 2.218133 4.038244 3.212366 3.536682 2.746190 4.100125 3.501760 2.802484 1.100161 2.796546 4.719275 3.998937 4.459628 4.746125 5.337966 4.771759 4.336984 3.813688 2.903913 4.047440 4.413797 2.183500 3.754133 1.776272 0.000000 4.052589 3.425952 5.119456 2.767648 2.216662 3.117593 3.533596 2.853852 3.527132 2.868543 4.400386 4.065869 1.106397 3.218759 4.778372 3.302393 3.421753 4.445276 4.576195 3.735986 3.881846 4.364921 3.812547 5.121993 5.131753 3.772441 5.115589 1.783760 1.784576 0.000000 4.442616 5.749787 7.378995 2.981107 3.221533 4.127724 2.235099 4.699542 3.644644 4.840413 2.772884 2.930512 2.750388 1.100923 3.485268 5.591978 6.142755 6.457834 7.182351 4.523024 5.318552 4.525356 4.227009 2.891864 3.838278 2.347788 3.878930 3.710780 2.000705 2.917715 0.000000 4.663926 6.488518 8.878323 3.511931 4.385849 4.466398 2.180174 5.760516 4.773697 5.594746 2.922978 3.839729 4.304851 1.105635 2.603097 6.902101 7.528274 7.842286 8.678505 4.512397 6.202793 5.397127 5.578870 2.644510 3.799358 3.572194 4.648023 5.352957 3.732679 4.287689 1.777745 0.000000 4.065988 4.972665 7.829843 2.781770 3.605021 3.328410 2.211719 4.712420 4.540485 4.267934 3.541686 4.172463 3.306322 1.105824 2.864726 5.773792 6.179965 6.901551 7.416310 3.320205 5.359808 5.223327 5.298493 3.794931 4.362564 3.915263 5.208373 4.369295 3.079186 2.906513 1.786191 1.785269 0.000000 3.190630 5.270262 8.861070 2.900357 4.419296 3.007575 2.210457 5.187376 5.148276 4.493022 3.520751 4.814307 4.991318 2.703857 1.106578 6.605025 7.326094 7.691964 8.633461 2.558683 5.359795 5.312062 6.192201 3.807217 3.706228 5.124715 5.667756 6.066974 5.035817 4.756761 3.783715 2.810430 2.625413 0.000000 3.844127 6.629843 9.469339 3.494597 4.839312 4.208814 2.182854 5.927232 5.048106 5.648755 2.729698 4.244836 5.477989 2.768726 1.105592 7.340263 8.245080 8.224092 9.448440 4.097087 5.966540 5.179612 6.091668 2.569803 2.867622 4.596884 4.849166 6.542763 5.238199 5.551759 3.703837 2.413882 3.304223 1.784310 0.000000 2.401699 5.543260 8.554506 2.742531 4.193378 3.113470 2.206642 4.889427 4.497617 4.547977 2.832614 4.209240 5.232675 3.484509 1.101989 6.382875 7.399003 7.244889 8.602633 3.075196 4.702650 4.324493 5.604535 3.285138 2.481558 4.872395 4.839941 6.216771 5.338523 5.328384 4.379068 3.668349 3.836207 1.790155 1.795192 0.000000 5.349285 2.630661 3.336202 4.826995 3.951933 4.390998 6.152659 3.052372 5.166321 3.035019 6.913494 6.369120 3.531457 6.257736 7.187190 2.273917 1.087363 3.323053 2.209007 5.016291 3.975616 5.619338 5.086731 7.848625 7.321694 6.332290 7.249534 3.102256 4.542799 3.162969 6.052990 7.348625 5.834560 7.068200 8.161321 7.385446 0.000000 5.101445 5.083211 2.114412 5.090637 3.788162 5.420523 6.313845 3.039565 3.567557 4.469186 6.080779 5.056319 4.430379 7.100550 7.463617 2.279141 3.351506 1.086762 3.252651 6.479486 2.863125 3.411995 3.017628 7.081238 6.066826 5.487453 5.319355 3.871753 5.162984 5.144815 6.774848 8.096998 7.359738 7.951463 8.293176 7.271442 4.385712 0.000000 7.435801 5.161366 2.117111 6.996030 5.724740 6.835234 8.304918 4.812124 6.397653 5.424801 8.678706 7.728194 5.297982 8.461050 9.513176 3.363795 2.278312 3.250926 1.085945 7.618719 5.445867 6.779706 5.850390 9.613349 9.039875 7.656029 8.347370 4.381999 6.142879 5.354246 8.015547 9.550788 8.237799 9.580034 10.438213 9.634802 2.792785 4.175534 0.000000 C16H20O3 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 0 240.16939999999988 AuxInfo=1/0/N:14,15,13,12,17,11,9,19,18,16,8,10,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,8.3,9.3,10.3,12.3,17.1/rA:39OO1OCCCCCCC3CCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s4;s5;s5;s2s6s8;s7;s9s11;s5;s7;s7;s8;s16;s3s16;s3s17;s6;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7605049 0.2689241 0.2340495 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= 11935 NPrTT= 60490 LenC2= 11024 LenP2D= 36526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.20D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.840807722312 -845.963383057445 -0.122575335133 -846.084483253756 -0.121100196311 -845.283702984644 0.800780269113 -846.114605875355 -0.830902890712 -846.195333219576 -0.080727344221 -846.197132722059 -0.001799502483 -846.197412648805 -0.000279926746 -846.197448945386 -0.000036296580 -846.197455834364 -0.000006888978 -846.197558063608 -0.000102229244 -846.197558463288 -0.000000399680 -846.197558332207 0.000000131081 -846.197558737712 -0.000000405505 -846.197558752923 -0.000000015211 -846.197558753654 -0.000000000731 -846.197558753800 -0.000000000146 -846.197558753820 -0.000000000020 -846.197558753854 -0.000000000035 -846.197558754 19 8.420658768138e+02 -5.032102449295e+03 1.813634478250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.31D+02 4.68D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.05D+01 1.78D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.88D-01 7.15D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.05D-04 1.97D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.88D-08 1.98D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.99D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.65D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.053 -0.477 159.064 -7.195 10.097 136.053 317.563 -4.394 298.462 -22.864 37.342 265.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3661S Fri Oct 6 07:07:46 2017 -18.82673 -18.78617 -18.77195 -10.00052 -9.97322 -9.96508 -9.94946 -9.94819 -9.93649 -9.93268 -9.92547 -9.91779 -9.90373 -9.90275 -9.90162 -9.90102 -9.89474 -9.89311 -9.88643 -1.01342 -0.98294 -0.96243 -0.78267 -0.75750 -0.72730 -0.70171 -0.67963 -0.66418 -0.63196 -0.62307 -0.61915 -0.60873 -0.54800 -0.54066 -0.52402 -0.51210 -0.49846 -0.47388 -0.45322 -0.44734 -0.43284 -0.42290 -0.40541 -0.39862 -0.39501 -0.38887 -0.38803 -0.38776 -0.37670 -0.36880 -0.36506 -0.36029 -0.35092 -0.34899 -0.34331 -0.33066 -0.32328 -0.31754 -0.31513 -0.31373 -0.30665 -0.30043 -0.29695 -0.28760 -0.27914 -0.26237 -0.24254 -0.23425 -0.20625 -0.20136 -0.08737 -0.03394 0.01816 0.02559 0.04363 0.06451 0.07411 0.08074 0.08221 0.08977 0.10383 0.10607 0.10928 0.11598 0.11858 0.12116 0.12460 0.13094 0.13313 0.13612 0.13833 0.14835 0.15248 0.15565 0.16037 0.16329 0.17282 0.17789 0.18208 0.18871 0.19644 0.20081 0.20490 0.21661 0.21775 0.22021 0.22432 0.22918 0.24268 0.25369 0.25825 0.26524 0.26885 0.27179 0.28410 0.28822 0.29389 0.30014 0.31263 0.31603 0.32625 0.32891 0.33326 0.33524 0.34230 0.34866 0.36747 0.37140 0.37437 0.38376 0.39230 0.39304 0.40205 0.40982 0.41384 0.42055 0.43285 0.43880 0.44621 0.45250 0.46447 0.47440 0.48334 0.49892 0.50315 0.51717 0.51858 0.52776 0.54533 0.55345 0.57278 0.59069 0.59228 0.60826 0.62217 0.63175 0.64768 0.66978 0.67838 0.69416 0.71967 0.72997 0.74216 0.76330 0.78882 0.80427 0.82427 0.83942 0.85809 0.86215 0.87671 0.89315 0.89825 0.91890 0.93723 0.94288 0.95140 0.96317 0.98598 1.00420 1.01199 1.02696 1.03054 1.03642 1.06676 1.07800 1.08522 1.10549 1.12460 1.13862 1.15562 1.16186 1.16732 1.18087 1.18207 1.20574 1.22541 1.24927 1.26466 1.26925 1.28552 1.32342 1.35670 1.38734 1.41108 1.44071 1.47874 1.51618 1.67367 1.69195 1.75168 22.35015 22.45955 22.48332 22.51093 22.58204 22.59043 22.61094 22.62314 22.63998 22.64978 22.67605 22.68080 22.70082 22.71861 22.74051 22.75755 41.47647 41.52847 41.54558 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 O O O 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 -0.300839 -0.174693 -0.202387 0.300697 0.248688 -0.338370 0.223473 -0.366431 -0.467915 0.134608 -0.452317 -0.457012 -0.779671 -0.734319 -0.745735 0.388368 -0.377320 -0.368448 -0.204547 0.265181 0.295961 0.211653 0.223739 0.207586 0.218509 0.202210 0.214377 0.259931 0.218180 0.216199 0.218704 0.223681 0.215539 0.204321 0.214481 0.254151 0.277228 0.271768 0.260770 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 O O O C C C C C C C C C C C C C C C C -0.300839 -0.174693 -0.202387 0.300697 0.248688 -0.073189 0.223473 -0.070470 -0.032523 0.134608 -0.026222 -0.040424 -0.085361 -0.076395 -0.072782 0.388368 -0.100091 -0.096680 0.056223 0.00000 1.18635226e+00 -9.92369261e-01 6.47115188e-01 2.05052713e+02 -4.77049622e-01 1.59063972e+02 -7.19545878e+00 1.00965938e+01 1.36052711e+02 -13.3989 -11.9301 -0.0011 -0.0009 -0.0006 4.7130 30.6433 48.6473 79.0022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5523 48.5589 78.9829 98.9270 117.3132 152.7252 174.7894 176.8743 218.4915 240.1287 246.4703 252.6273 271.4904 283.9345 297.1532 303.7148 336.7145 356.9199 373.1991 380.5850 433.8883 455.7516 491.4520 503.7971 519.4050 546.3406 584.0274 589.4384 600.1009 655.1969 694.3826 718.7947 758.2554 763.0243 773.5824 790.2591 814.3425 835.8124 849.8824 860.8286 866.6450 871.5513 873.3043 923.6058 943.1562 944.1622 975.0207 981.2238 983.9716 987.7014 990.3826 1011.6520 1051.2560 1052.5952 1061.1344 1071.9314 1111.6327 1132.7624 1136.6315 1142.5697 1160.5637 1172.9028 1191.9777 1204.5763 1206.2153 1227.1886 1246.6822 1255.4410 1268.4944 1287.2451 1306.5581 1328.9164 1330.3776 1341.3562 1350.5413 1376.2811 1379.9168 1392.5866 1401.0074 1455.7298 1460.1936 1465.9308 1467.9435 1471.7637 1476.2991 1477.8441 1484.5918 1493.1945 1505.2988 1578.5598 1659.2942 2973.3292 2974.8249 2980.2218 2985.0369 2985.3561 2988.2823 2989.8438 3030.4461 3033.5702 3046.0607 3065.8879 3070.6661 3077.4141 3100.1015 3104.0792 3113.6999 3163.5589 3233.9532 3246.9979 3270.7105 4.1152 4.4312 5.1575 3.7527 3.9453 3.9369 1.0839 1.8674 2.5869 1.8537 1.8327 2.5878 2.5781 2.4043 3.2516 3.5524 2.5208 2.2824 2.6786 3.2511 2.7688 4.5554 3.3828 3.8586 4.9878 3.4893 3.7327 3.8616 2.9170 2.6468 3.5224 1.3620 2.3170 2.1228 3.7048 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