Gaussian 09 GINC-KIMIK2077 CBGUSER 000278360 EM64L-G09RevD.01 25-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10970.inp" -scrdir="/scratch/" chk=000278360.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 000278360 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 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 6 31 12 4 12 32 13 33 6 7 11 19 8 20 9 21 22 10 23 24 10 25 26 27 28 12 29 30 14 15 16 34 17 35 18 36 18 37 38 1.4476 0.9728 1.2185 1.4126 1.4071 1.0211 1.4516 1.0423 1.5464 1.5383 1.5395 1.1193 1.5354 1.111 1.533 1.1089 1.1071 1.5332 1.1048 1.1086 1.5352 1.1074 1.1067 1.1074 1.1066 1.51 1.1133 1.1112 1.4102 1.4052 1.3944 1.0877 1.3972 1.0864 1.3997 1.0897 1.3974 1.0896 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 12 3 3 13 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 5 12 12 29 2 2 3 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 12 32 32 13 33 33 7 11 19 11 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 3 11 11 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 111.0276 122.5691 113.3987 124.0061 115.4479 109.2636 111.1313 109.6159 109.806 107.594 111.4639 109.3633 108.9119 103.8067 109.9391 107.4743 111.8912 111.8535 111.4974 111.0803 109.6475 110.3306 110.3415 110.0724 105.211 110.6069 110.4669 109.4387 110.2122 110.1431 105.8663 111.3685 109.9189 109.7525 109.891 109.9016 105.8609 111.3477 109.9144 109.7437 109.8196 109.9205 105.9526 111.2593 109.2409 110.7331 111.8213 108.3022 105.3288 120.038 125.2623 114.6843 117.2039 122.2809 120.1805 119.5015 120.574 119.924 119.4228 120.8625 119.7146 120.5365 119.6137 119.8489 120.6569 119.4782 119.8648 119.6968 120.095 120.208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 12 12 32 32 4 4 32 32 3 3 33 33 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 1 1 1 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 29 29 30 30 4 4 15 15 4 4 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 4 4 4 4 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 20 13 33 13 33 2 11 2 11 14 15 14 15 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 12 29 30 12 29 30 12 29 30 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 2 3 2 3 2 3 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -171.6988 -51.8594 69.6668 90.4227 -35.6793 -91.3668 142.5312 0.8923 179.5335 -177.1265 1.5147 -157.5584 29.0795 -32.4154 154.2225 175.2026 56.6997 -69.2212 -62.0297 179.4674 53.5466 56.3687 -62.1342 171.9449 -56.5341 -178.756 65.8155 -178.3133 59.4649 -55.9636 61.2009 -61.021 -176.4495 165.8591 41.9241 -73.6391 -72.4719 163.5931 48.0298 48.2786 -75.6564 168.7804 -170.8484 66.8535 -49.3252 -56.0543 -178.3524 65.4689 70.0612 -52.2369 -168.4156 56.6911 -65.3397 178.6211 178.5091 56.4784 -59.5609 -65.8082 172.1611 56.1218 54.8906 -67.0327 176.8247 177.3377 55.4143 -60.7283 -66.216 171.8607 55.7181 -55.6234 66.3549 -177.455 66.4234 -171.5983 -55.4081 -177.467 -55.4887 60.7015 95.8881 -82.6712 -141.654 39.7866 -26.0358 155.4048 -172.6491 7.0764 0.8596 -179.4148 172.6267 -7.3901 -0.5431 179.4401 -0.6332 179.6939 179.6394 -0.0335 -0.0029 179.9902 -179.9863 0.0069 0.0926 -179.7337 179.7647 -0.0616 0.23 -179.9439 -179.7632 0.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9439 LenP2D= 30235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00209 0.00247 0.00497 0.00508 0.00592 0.00847 0.01050 0.01344 0.01442 0.01619 0.01851 0.01897 0.01918 0.02009 0.02057 0.02081 0.02103 0.02108 0.02125 0.02133 0.02195 0.03557 0.03653 0.03779 0.04116 0.04209 0.04372 0.04637 0.04788 0.04838 0.04882 0.05424 0.05519 0.05608 0.06104 0.06283 0.07421 0.08030 0.08080 0.08131 0.08216 0.08733 0.09280 0.09689 0.12011 0.12775 0.13462 0.13529 0.15038 0.15212 0.15977 0.15992 0.16000 0.16001 0.16002 0.16362 0.17329 0.17972 0.20416 0.21009 0.21767 0.21988 0.22014 0.23217 0.23614 0.24671 0.24855 0.26190 0.27271 0.27705 0.27941 0.28619 0.29127 0.29394 0.29721 0.31279 0.31721 0.32365 0.32442 0.32494 0.32709 0.32784 0.32874 0.32898 0.32955 0.32964 0.32994 0.33185 0.34850 0.34887 0.35117 0.35188 0.35425 0.36721 0.39394 0.40479 0.41428 0.41724 0.42112 0.43565 0.44391 0.44819 0.45709 0.45929 0.48070 0.52694 0.80618 RFO step: Lambda=-5.51528067D-09. 1 2 0.00061869 0.00000017 0.00000008 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.79882 1.87137 2.39898 2.65853 2.63914 1.93394 2.68943 1.93993 2.91557 2.93028 2.94602 2.09982 2.91508 2.10721 2.92138 2.08836 2.09877 2.92556 2.09722 2.09512 2.92420 2.09651 2.09135 2.09695 2.09100 2.87772 2.08761 2.08813 2.68769 2.68172 2.66233 2.07307 2.66877 2.06811 2.67632 2.07125 2.67084 2.07160 2.06908 1.90148 2.11174 2.03263 2.10209 2.08222 1.94533 2.02902 1.92397 1.93071 1.85116 1.95920 1.89815 1.89698 1.85558 1.94079 1.91085 1.94801 1.90358 1.90419 1.95165 1.90743 1.89975 1.93963 1.90630 1.85625 1.94456 1.91728 1.88826 1.92425 1.91631 1.87139 1.93847 1.91044 1.91819 1.90776 1.92270 1.86477 1.93213 1.91289 1.91623 1.90589 1.93155 1.86385 1.95492 1.89474 1.91122 1.93016 1.87959 1.89224 2.11427 2.18130 1.98597 2.06502 2.13095 2.08569 2.09498 2.09057 2.09764 2.09108 2.09159 2.10029 2.10679 2.08173 2.09466 2.11045 2.07947 2.09325 2.07735 2.10218 2.10365 -3.06147 -0.93774 1.16770 1.93331 -0.50954 -1.49488 2.34545 -0.07268 3.01022 -2.91634 0.16656 -2.96758 0.23367 -0.55686 2.64438 3.08843 0.96931 -1.13593 -1.01749 -3.13660 1.04134 1.03652 -1.08259 3.09535 -0.96922 -3.12426 1.13842 -3.13008 0.99807 -1.02244 1.05341 -1.10163 -3.12213 2.78538 0.64906 -1.41385 -1.34071 2.80616 0.74324 0.75966 -1.37666 2.84361 -3.05029 1.09534 -0.94221 -0.98135 -3.11891 1.12672 1.12353 -1.01403 -3.05158 0.97468 -1.13348 3.10680 3.11144 1.00328 -1.03963 -1.12915 3.04588 1.00298 0.96972 -1.13366 3.10744 3.10326 0.99989 -1.04220 -1.12184 3.05797 1.01587 -0.96410 1.14344 -3.09287 1.14563 -3.03001 -0.98313 -3.09360 -0.98606 1.06082 1.42788 -1.65240 -2.73929 0.46361 -0.67456 2.52834 -3.08817 0.05109 -0.00464 3.13463 3.08065 -0.08400 -0.00061 3.11792 0.00877 -3.13489 -3.13049 0.00904 0.00182 3.13661 -3.11659 0.01819 -0.00750 3.13771 3.13617 -0.00180 0.00219 3.14016 -3.13254 0.00542 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00024 0.00018 0.00024 0.00018 0.00027 0.00021 0.00008 0.00009 -0.00003 -0.00002 -0.00007 -0.00007 0.00004 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00006 0.00003 0.00002 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00006 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00012 0.00004 0.00002 -0.00001 0.00002 0.00006 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-0.00003 -0.00001 -0.00003 0.00010 0.00004 0.00004 -0.00002 -0.00008 -0.00002 -0.00006 0.00000 2.79881 1.87138 2.39894 2.65854 2.63918 1.93394 2.68941 1.93993 2.91554 2.93028 2.94606 2.09982 2.91509 2.10722 2.92138 2.08836 2.09878 2.92556 2.09722 2.09512 2.92420 2.09651 2.09135 2.09696 2.09100 2.87778 2.08760 2.08811 2.68770 2.68172 2.66232 2.07307 2.66878 2.06812 2.67633 2.07125 2.67084 2.07160 2.06908 1.90148 2.11172 2.03268 2.10209 2.08228 1.94536 2.02902 1.92398 1.93075 1.85116 1.95916 1.89815 1.89697 1.85555 1.94079 1.91088 1.94801 1.90358 1.90418 1.95166 1.90743 1.89974 1.93961 1.90629 1.85627 1.94458 1.91727 1.88824 1.92425 1.91633 1.87139 1.93846 1.91044 1.91819 1.90777 1.92270 1.86477 1.93216 1.91288 1.91622 1.90588 1.93155 1.86384 1.95480 1.89478 1.91125 1.93015 1.87962 1.89229 2.11429 2.18134 1.98590 2.06502 2.13095 2.08568 2.09499 2.09055 2.09765 2.09108 2.09160 2.10027 2.10679 2.08174 2.09466 2.11045 2.07946 2.09325 2.07735 2.10217 2.10366 -3.06182 -0.93811 1.16734 1.93325 -0.50973 -1.49488 2.34533 -0.07266 3.01021 -2.91640 0.16646 -2.96756 0.23383 -0.55671 2.64468 3.08840 0.96930 -1.13594 -1.01754 -3.13664 1.04131 1.03649 -1.08261 3.09534 -0.96925 -3.12428 1.13838 -3.13013 0.99803 -1.02250 1.05340 -1.10163 -3.12216 2.78544 0.64919 -1.41383 -1.34065 2.80629 0.74327 0.75970 -1.37655 2.84362 -3.05020 1.09542 -0.94210 -0.98130 -3.11886 1.12680 1.12359 -1.01398 -3.05150 0.97468 -1.13348 3.10679 3.11143 1.00327 -1.03965 -1.12913 3.04589 1.00297 0.96966 -1.13373 3.10739 3.10320 0.99982 -1.04225 -1.12190 3.05790 1.01583 -0.96406 1.14348 -3.09283 1.14567 -3.02997 -0.98310 -3.09355 -0.98601 1.06087 1.42858 -1.65166 -2.73863 0.46431 -0.67383 2.52911 -3.08809 0.05119 -0.00470 3.13458 3.08058 -0.08408 -0.00053 3.11800 0.00875 -3.13485 -3.13053 0.00906 0.00181 3.13657 -3.11660 0.01816 -0.00741 3.13775 3.13621 -0.00182 0.00211 3.14013 -3.13260 0.00542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002611 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224136e-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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 6 31 12 4 12 32 13 33 6 7 11 19 8 20 9 21 22 10 23 24 10 25 26 27 28 12 29 30 14 15 16 34 17 35 18 36 18 37 38 1.4811 0.9903 1.2695 1.4068 1.3966 1.0234 1.4232 1.0266 1.5429 1.5506 1.559 1.1112 1.5426 1.1151 1.5459 1.1051 1.1106 1.5481 1.1098 1.1087 1.5474 1.1094 1.1067 1.1097 1.1065 1.5228 1.1047 1.105 1.4223 1.4191 1.4088 1.097 1.4123 1.0944 1.4162 1.0961 1.4133 1.0962 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 12 3 3 13 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 5 5 5 12 12 29 2 2 3 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 12 32 32 13 33 33 7 11 19 11 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 3 11 11 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 17 38 38 108.9469 120.994 116.4614 120.4412 119.3026 111.459 116.254 110.2356 110.6216 106.0635 112.2539 108.756 108.6888 106.3169 111.1989 109.4836 111.6126 109.067 109.1019 111.8214 109.2878 108.8475 111.1324 109.2228 106.3555 111.4149 109.8523 108.1895 110.2512 109.7965 107.223 111.0662 109.4599 109.904 109.3068 110.1627 106.8433 110.7031 109.6004 109.7921 109.1993 110.6695 106.7906 112.0086 108.5608 109.5049 110.5901 107.6928 108.4171 121.1387 124.9792 113.7878 118.317 122.0943 119.5013 120.0333 119.7808 120.1858 119.8099 119.8391 120.3378 120.7103 119.2741 120.0155 120.9199 119.1449 119.9341 119.0237 120.446 120.53 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 12 12 32 32 4 4 32 32 3 3 33 33 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 1 1 1 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 29 29 30 30 4 4 15 15 4 4 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 1 1 1 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 4 4 4 4 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 20 13 33 13 33 2 11 2 11 14 15 14 15 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 12 29 30 12 29 30 12 29 30 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 2 3 2 3 2 3 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -175.4093 -53.7288 66.9045 110.7707 -29.1943 -85.6504 134.3846 -4.1643 172.4731 -167.0942 9.5433 -170.0296 13.388 -31.9059 151.5117 176.9537 55.5374 -65.084 -58.2978 -179.7142 59.6645 59.3884 -62.0279 177.3507 -55.5323 -179.007 65.2266 -179.3404 57.185 -58.5815 60.3561 -63.1186 -178.885 159.5903 37.1884 -81.0078 -76.8172 160.7809 42.5847 43.5253 -78.8766 162.9271 -174.7686 62.7584 -53.9848 -56.2275 -178.7005 64.5563 64.3735 -58.0995 -174.8428 55.8451 -64.9434 178.0067 178.2721 57.4836 -59.5663 -64.6953 174.5162 57.4663 55.5608 -64.9539 178.0429 177.804 57.2893 -59.7139 -64.2769 175.2085 58.2053 -55.239 65.5142 -177.2082 65.6398 -173.607 -56.3294 -177.2501 -56.4969 60.7807 81.8115 -94.6758 -156.9496 26.5631 -38.6496 144.8631 -176.9393 2.9275 -0.2658 179.601 176.5084 -4.8131 -0.0348 178.6438 0.5025 -179.616 -179.3638 0.5177 0.1042 179.7143 -178.5677 1.0424 -0.43 179.7776 179.6894 -0.1031 0.1255 179.9178 -179.4815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164670 0.000000 4.269875 2.276275 0.000000 5.634346 2.780897 1.412622 0.000000 2.356944 3.320209 3.206079 4.483733 0.000000 1.447551 4.731717 4.438799 5.796969 1.546403 0.000000 3.733003 3.418315 4.097474 5.151268 1.538323 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0.12543 0.18921 0.13867 1.17428 0.81425 0.72249 0.62352 0.86371 0.91472 0.88664 0.06829 0.19938 0.14379 1.17428 0.81427 0.72329 0.61572 0.89505 0.89045 0.87923 0.14258 0.14580 0.11408 1.17420 0.81411 0.71974 0.70002 0.86151 0.94311 0.89582 0.08648 0.23853 0.15475 1.17452 0.81390 0.79283 0.24154 0.86712 0.82703 0.80201 0.10199 0.03690 0.14054 1.17445 0.81402 0.77298 0.32412 0.84491 0.79767 0.91764 -0.12045 0.18583 -0.15979 1.17431 0.81413 0.74829 0.53397 0.91232 0.80599 0.92769 0.07616 0.24742 0.18711 1.17430 0.81414 0.74975 0.50059 0.93852 0.80463 0.90481 0.13792 0.25654 0.06793 1.17440 0.81414 0.75760 0.50026 0.93162 0.76466 0.92158 0.08800 0.23522 0.01836 1.17440 0.81412 0.75692 0.50597 0.91741 0.76381 0.93570 -0.04549 0.23552 0.15464 1.17436 0.81419 0.75270 0.50933 0.93384 0.78705 0.91009 0.12594 0.23382 0.02250 0.51007 0.25252 0.51816 0.27344 0.51303 0.24522 0.51356 0.28693 0.51611 0.29310 0.51042 0.27049 0.51397 0.28911 0.51485 0.27843 0.51412 0.28635 0.51505 0.27983 0.50349 0.23486 0.50649 0.26418 0.49653 0.16433 0.49315 0.18282 0.49005 0.21370 0.51859 0.25281 0.51842 0.24303 0.51936 0.25387 0.51946 0.25510 0.51987 0.25008 3.9559 -1.5300 -1.0492 4.3693 -89.9915 -116.5073 -99.4599 0.4985 -4.8511 1.4969 11.9947 -14.5211 2.5264 0.4985 -4.8511 1.4969 29.0971 -70.3037 24.7473 32.9267 -14.3785 -9.2753 -3.1112 -24.9862 0.7632 -4.7694 -7867.1793 -659.4908 -789.5656 -496.2312 -300.8937 -415.0662 -151.8616 -215.1332 -109.2126 -1612.3876 -1404.2706 -241.0326 22.8894 -70.7681 -147.8805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200573 0.000000 4.250484 2.322848 0.000000 5.559082 2.781295 1.406834 0.000000 2.420320 3.283127 3.339774 4.537160 0.000000 1.481071 4.738756 4.475479 5.771610 1.542852 0.000000 3.807103 3.400615 4.328989 5.318788 1.550640 2.537686 0.000000 2.495090 5.805595 5.632555 6.801148 2.552102 1.542592 2.969966 0.000000 4.313742 4.778553 5.522604 6.425941 2.564471 2.978862 1.545930 2.546581 0.000000 3.864623 5.878957 6.274960 7.349843 2.999647 2.553475 2.550324 1.548138 1.547423 0.000000 2.873978 2.479342 2.446438 3.769569 1.558968 2.550493 2.581833 3.930239 3.956967 4.444572 0.000000 4.087186 1.269488 1.396573 2.439895 2.555133 3.878786 3.241950 5.080420 4.617270 5.464555 1.522826 0.000000 6.554581 3.709014 2.442226 1.423185 5.758825 6.910750 6.579978 8.052648 7.775297 8.661976 4.754139 3.463240 0.000000 7.892238 4.587005 3.723224 2.443070 6.945274 8.184564 7.611042 9.244175 8.744168 9.756870 6.028357 4.627675 1.422263 0.000000 6.492721 4.356745 2.879770 2.487057 6.097086 7.039449 7.090889 8.326372 8.375513 9.081906 4.882086 3.879945 1.419104 2.454491 0.000000 8.970772 5.773887 4.891385 3.736726 8.184902 9.361513 8.898099 10.493845 10.086500 11.061046 7.144227 5.803651 2.452230 1.408843 2.826269 0.000000 7.777859 5.597896 4.290186 3.766114 7.486265 8.388014 8.464041 9.702718 9.774016 10.477436 6.217245 5.234069 2.449676 2.821580 1.412251 2.438361 0.000000 8.933347 6.218705 5.132818 4.265427 8.434241 9.464746 9.289979 10.712368 10.563003 11.399921 7.239051 6.070664 2.844018 2.455313 2.458303 1.416250 1.413349 0.000000 2.598371 3.442308 3.063533 4.095068 1.111177 2.136317 2.178816 2.758537 2.799312 3.346912 2.185233 2.669248 5.414884 6.531220 5.902944 7.823890 7.313126 8.176410 0.000000 2.130417 5.025166 5.037436 6.387798 2.178953 1.115086 2.811770 2.179180 3.385710 2.826372 2.778337 4.258055 7.431485 8.735930 7.438663 9.854730 8.736223 9.868505 3.066529 0.000000 4.595811 2.698694 4.045321 4.808735 2.181244 3.493182 1.105112 3.978123 2.200688 3.517965 2.796250 2.908352 6.064682 6.957935 6.734853 8.263680 8.081805 8.774871 2.523680 3.811058 0.000000 4.152066 3.733646 4.896912 5.960880 2.179602 2.809591 1.110622 3.377771 2.180358 2.824968 2.802606 3.659762 7.107816 8.175670 7.483035 9.393895 8.805880 9.689147 3.092118 2.625028 1.773696 0.000000 2.775609 6.790169 6.494375 7.714197 3.511376 2.184949 3.978194 1.109799 3.512617 2.194948 4.730995 5.996482 8.909622 10.149055 9.066051 11.356827 10.408916 11.486997 3.766528 2.501166 5.028204 4.206422 0.000000 2.680059 5.915248 5.486286 6.527512 2.811645 2.162529 3.372824 1.108689 2.824355 2.188275 4.234190 5.155092 7.819915 8.947407 8.191200 10.222677 9.573827 10.515789 2.556984 3.083673 4.204789 4.052987 1.785912 0.000000 4.496465 4.890723 5.395235 6.145038 2.846173 3.396375 2.182541 2.828740 1.109426 2.181868 4.284285 4.706051 7.548222 8.433262 8.269669 9.812087 9.675495 10.383529 2.627357 4.074155 2.520299 3.095447 3.840861 2.654420 0.000000 5.371460 5.237624 6.326062 7.138830 3.520604 3.980645 2.186229 3.509053 1.106697 2.190861 4.761694 5.310766 8.473420 9.356557 9.138274 10.702765 10.517444 11.243281 3.814280 4.205514 2.538955 2.499089 4.357912 3.839054 1.779642 0.000000 4.219913 6.156508 6.747587 7.897663 3.415309 2.837672 2.831475 2.186469 2.180646 1.109658 4.641831 5.795593 9.144833 10.280699 9.466925 11.543699 10.833577 11.808014 4.040703 2.656390 3.841019 2.653199 2.512238 3.102476 3.093504 2.497422 0.000000 4.671193 6.829399 7.183991 8.189103 4.001786 3.509324 3.514941 2.186591 2.197188 1.106508 5.496994 6.446241 9.539141 10.586737 10.019620 11.918713 11.424075 12.313190 4.164316 3.832262 4.369153 3.839473 2.529171 2.511951 2.505641 2.545764 1.779070 0.000000 2.353901 3.331047 2.542100 3.946626 2.178801 2.606629 3.497719 4.094802 4.720011 4.931670 1.104714 2.173165 4.763439 6.138903 4.622083 7.148234 5.908391 7.064017 2.630041 2.831679 3.848696 3.689228 4.715259 4.362306 5.000011 5.620643 5.127302 5.956977 0.000000 3.525618 2.677570 3.287481 4.523899 2.191285 2.967685 2.696170 4.346611 4.170880 4.629641 1.104992 2.136072 5.370292 6.604147 5.404594 7.646254 6.648809 7.679890 3.083082 2.775741 2.920215 2.468236 5.069761 4.872294 4.731695 4.801517 4.571655 5.728362 1.792406 0.000000 0.990285 6.172669 5.200647 6.499100 3.291605 2.031422 4.544413 2.631239 4.851911 4.100586 3.799309 5.064334 7.450933 8.799014 7.306021 9.840325 8.541852 9.738524 3.485208 2.436902 5.427179 4.797476 2.494109 2.875886 5.068956 5.883757 4.375657 4.778003 3.220127 4.330657 0.000000 3.628427 3.231252 1.023399 2.075962 3.308907 4.156009 4.567326 5.292931 5.628711 6.163507 2.587029 2.108562 2.959342 4.282027 3.132594 5.366486 4.509529 5.472282 2.923595 4.807672 4.503566 5.173319 6.054797 5.071784 5.460789 6.548616 6.684550 7.035925 2.306965 3.566422 4.518721 0.000000 6.004811 2.479807 2.022304 1.026568 4.604135 5.987448 5.102482 6.895741 6.146270 7.242515 4.016046 2.570371 2.090896 2.640178 3.341000 4.029734 4.518483 4.806115 4.142804 6.611602 4.416686 5.786759 7.887571 6.612635 5.817623 6.740944 7.811306 8.038994 4.441756 4.695324 6.974249 2.826164 0.000000 8.202404 4.622872 4.049739 2.659868 7.036853 8.365795 7.545058 9.294139 8.565673 9.687472 6.305859 4.838528 2.185449 1.097020 3.448385 2.177726 3.918583 3.448660 6.538451 8.979808 6.795286 8.186857 10.258011 8.935129 8.166201 9.105567 10.270627 10.451198 6.563463 6.908056 9.134927 4.674576 2.459497 0.000000 5.626312 4.196339 2.554890 2.733332 5.467216 6.252511 6.580482 7.605794 7.883941 8.444420 4.187432 3.474615 2.181070 3.446748 1.094398 3.920467 2.180247 3.448904 5.379630 6.587867 6.377588 6.904694 8.270974 7.547875 7.865633 8.699935 8.772011 9.409902 3.757014 4.697290 6.396055 2.605625 3.670544 4.353398 0.000000 9.978957 6.566929 5.851692 4.608291 9.097756 10.325942 9.724556 11.407859 10.869841 11.915453 8.113117 6.718706 3.441277 2.167107 3.922299 1.096059 3.434778 2.181771 8.697982 10.841363 9.020115 10.243728 12.301362 11.100095 10.547992 11.433867 12.423611 12.742481 8.177966 8.604467 10.859636 6.358151 4.737849 2.496418 5.016458 0.000000 7.998837 6.288555 4.940286 4.651055 7.953369 8.708214 9.007139 10.083180 10.348428 10.935092 6.613878 5.825017 3.438281 3.917795 2.168913 3.434861 1.096244 2.178439 7.866472 8.970663 8.720919 9.265396 10.703405 10.016657 10.320807 11.122799 11.225889 11.907866 6.166633 6.972295 8.683616 5.034893 5.467493 5.014803 2.499013 4.345721 0.000000 9.914654 7.250853 6.205202 5.360162 9.490332 10.487793 10.352364 11.759299 11.643420 12.466589 8.257587 7.122801 3.938926 3.447313 3.450622 2.185432 2.183711 1.094908 9.252868 10.859493 9.838302 10.718268 12.510053 11.572592 11.476205 12.318558 12.853862 13.388943 8.042800 8.654121 10.690625 6.512738 5.883969 4.352800 4.353710 2.519360 2.516596 0.000000 1.1647665 0.1464285 0.1373071 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9343 LenP2D= 29874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.962665789588 -803.934043423364 0.028622366224 -804.236226791443 -0.302183368079 -804.262278569123 -0.026051777680 -804.364514933746 -0.102236364623 -804.366637847498 -0.002122913752 -804.366984126578 -0.000346279080 -804.367099729187 -0.000115602608 -804.367105393182 -0.000005663996 -804.367217271172 -0.000111877990 -804.367217767559 -0.000000496387 -804.367217726874 0.000000040685 -804.367217861608 -0.000000134734 -804.367217871882 -0.000000010274 -804.367217872282 -0.000000000400 -804.367217872370 -0.000000000088 -804.367217872396 -0.000000000025 -804.367217872 17 8.009098824737e+02 -4.446348245246e+03 1.555423739518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55637609e+00 -6.01961795e-01 -4.12796836e-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 8 8 7 7 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 -0.018232209 -0.013393643 -0.006474811 -0.024640973 0.057185528 0.033932317 0.006253222 -0.009510759 -0.004202250 -0.008419346 0.017350975 0.001167564 0.007183876 0.004752868 -0.002599942 -0.002536248 -0.006832016 0.006423623 -0.006571092 0.001874508 0.008144025 0.002290088 0.001580279 0.000199541 0.002070341 0.004381872 0.006666424 0.009741195 0.000717652 0.004880400 -0.000817862 -0.001259242 -0.015912780 0.010612254 -0.052554211 -0.029748800 0.012002841 -0.004079666 0.014584459 0.002153513 -0.000486461 0.002070951 0.007094604 -0.001453601 -0.001125392 -0.007866140 0.003177167 0.005665741 -0.001174581 -0.000829124 -0.008897572 -0.010494760 -0.000414525 -0.005139421 0.003923249 0.004099912 -0.004032230 0.001815196 0.006464072 0.005900382 0.000993231 -0.000478711 -0.000757674 0.001242491 0.000122233 -0.002513978 0.001985942 0.000384439 -0.003432597 -0.003452354 0.001000503 0.000199712 -0.000586914 -0.001950150 -0.000564887 0.000539642 0.000557426 0.000063567 -0.000997370 0.001524780 -0.000879706 0.000747163 -0.000134724 0.000044637 -0.000893242 -0.000785035 0.006471956 -0.000096425 -0.001622204 0.005340459 0.011232814 -0.005134186 -0.008803959 0.005649073 0.003106399 -0.000997180 0.000848548 -0.007487987 -0.005424398 0.001819962 0.000673746 0.005979104 0.005224662 -0.000802642 -0.001934438 -0.003333529 0.001207287 0.002418107 -0.000161330 -0.000792652 -0.004275299 -0.005149531 -0.000160108 -0.002435658 0.057185528 0.010306934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.378013276935 -804.378025499199 -0.000012222264 -804.378025453602 0.000000045597 -804.378025557224 -0.000000103621 -804.378025562118 -0.000000004895 -804.378025563931 -0.000000001812 -804.378025564037 -0.000000000106 -804.378025564027 0.000000000010 -804.378025564042 -0.000000000015 -804.378025564 9 8.003055916697e+02 -4.411383132346e+03 1.538253299537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765318 -18.734990 -14.057483 -14.043272 -10.001636 -9.954352 -9.944057 -9.911637 -9.902833 -9.901681 -9.900071 -9.899709 -9.899662 -9.898009 -9.895865 -9.894042 -9.891626 -9.891016 -0.961532 -0.931223 -0.906253 -0.789237 -0.761711 -0.745901 -0.704631 -0.668657 -0.667993 -0.658353 -0.628472 -0.567330 -0.558521 -0.547519 -0.537963 -0.530661 -0.505586 -0.487511 -0.472034 -0.459181 -0.436560 -0.428392 -0.422993 -0.404088 -0.391496 -0.385268 -0.384884 -0.374255 -0.367558 -0.364498 -0.358640 -0.345990 -0.337328 -0.333310 -0.318885 -0.316685 -0.309932 -0.301349 -0.296446 -0.295672 -0.282923 -0.276568 -0.272585 -0.264756 -0.227827 -0.224671 -0.218411 -0.204148 -0.171860 -0.030780 -0.028878 -0.014424 0.033757 0.053539 0.071882 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76532 -18.73499 -14.05748 -14.04327 -10.00164 -9.95435 -9.94406 -9.91164 -9.90283 -9.90168 -9.90007 -9.89971 -9.89966 -9.89801 -9.89587 -9.89404 -9.89163 -9.89102 -0.96153 -0.93122 -0.90625 -0.78924 -0.76171 -0.74590 -0.70463 -0.66866 -0.66799 -0.65835 -0.62847 -0.56733 -0.55852 -0.54752 -0.53796 -0.53066 -0.50559 -0.48751 -0.47203 -0.45918 -0.43656 -0.42839 -0.42299 -0.40409 -0.39150 -0.38527 -0.38488 -0.37425 -0.36756 -0.36450 -0.35864 -0.34599 -0.33733 -0.33331 -0.31888 -0.31669 -0.30993 -0.30135 -0.29645 -0.29567 -0.28292 -0.27657 -0.27259 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13235 0.85946 0.94240 0.92591 1.13458 1.11406 1.18784 0.41134 0.36310 0.40269 1.13252 0.85919 0.97259 0.85687 1.21481 1.10729 1.05475 0.42059 0.31630 0.33294 1.15920 0.83114 0.82951 0.71412 0.98015 1.00541 1.09939 0.22140 0.18539 0.34603 1.15919 0.83109 0.82439 0.77593 0.87958 1.24029 0.95187 0.08474 0.44784 0.17242 1.17434 0.81405 0.72663 0.55113 0.84465 0.89446 0.87319 0.00983 0.10157 0.03743 1.17448 0.81404 0.74149 0.55473 0.88023 0.79210 0.85697 0.08525 0.03782 0.15080 1.17429 0.81421 0.72116 0.63769 0.89489 0.87501 0.89138 0.13299 0.13514 0.17518 1.17430 0.81419 0.72420 0.62670 0.88137 0.88942 0.89012 0.11967 0.17960 0.14508 1.17430 0.81426 0.72226 0.62905 0.86073 0.91135 0.88298 0.07453 0.19066 0.14340 1.17430 0.81428 0.72317 0.62399 0.89115 0.88088 0.88126 0.14297 0.13445 0.12541 1.17422 0.81412 0.72091 0.69888 0.85421 0.94622 0.89307 0.09038 0.23221 0.15260 1.17458 0.81396 0.79229 0.26164 0.86228 0.80332 0.80052 0.10701 0.04895 0.12916 1.17445 0.81409 0.77241 0.32259 0.83466 0.79209 0.93209 -0.10944 0.20027 -0.17465 1.17433 0.81417 0.74677 0.53925 0.90535 0.80243 0.92277 0.07598 0.26382 0.16528 1.17433 0.81417 0.74810 0.51902 0.93269 0.80046 0.89847 0.11963 0.26699 0.07641 1.17443 0.81418 0.75741 0.51220 0.92455 0.75134 0.92327 0.07274 0.24492 0.02397 1.17443 0.81415 0.75679 0.51860 0.91077 0.75010 0.93724 -0.04273 0.24658 0.13929 1.17439 0.81422 0.75162 0.52135 0.92838 0.78025 0.90447 0.13032 0.25644 0.00447 0.51361 0.26538 0.51595 0.29674 0.51212 0.23313 0.51262 0.29851 0.51396 0.29956 0.51057 0.27507 0.51313 0.29099 0.51436 0.27981 0.51312 0.29096 0.51452 0.27979 0.50822 0.23708 0.50832 0.26363 0.48858 0.17264 0.49076 0.17808 0.49027 0.20050 0.51467 0.26170 0.51466 0.24718 0.51644 0.26161 0.51646 0.26338 0.51601 0.25841 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 O O N N 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 -0.473747 -0.267852 -0.371744 -0.367354 -0.027282 -0.087903 -0.451935 -0.444646 -0.403515 -0.391864 -0.576812 0.206284 0.441447 -0.410161 -0.350267 -0.199010 -0.205218 -0.265907 0.221012 0.187315 0.254748 0.188872 0.186472 0.214363 0.195878 0.205826 0.195921 0.205690 0.254697 0.228048 0.338777 0.331163 0.309224 0.223628 0.238165 0.221945 0.220158 0.225581 0.00000 1.61519931e+00 -7.41542489e-01 -4.09497887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1054 -1.8848 -1.0408 4.6358 -90.8067 -117.8535 -99.4949 1.5323 -5.1588 -0.6141 11.9116 -15.1351 3.2235 1.5323 -5.1588 -0.6141 44.2806 -71.9135 27.3652 36.6344 -25.4775 -3.1804 -4.6097 -27.9137 1.1152 2.5450 -8308.1456 -720.1056 -779.7648 -473.4277 -352.1996 -480.3045 -157.6347 -254.0126 -122.0053 -1703.7518 -1472.7486 -249.6612 4.2659 -95.7918 -165.6483 0 -804.3780256 3.426E-9 8.123E-6 8.856014,-11.2525893,2.3965753,1.1392557,-3.8354497,-0.4565961 C01[X(C14H20N2O2)] 1.6151993 -0.7415425 -0.4094979 @ -0.000006232 0.000001111 0.000003996 0.000006678 -0.000019434 -0.000007841 0.000004950 -0.000013567 -0.000017511 -0.000013184 -0.000001080 0.000002132 0.000008936 -0.000011184 0.000002782 -0.000008293 -0.000002274 -0.000003750 -0.000000833 -0.000004529 0.000002154 0.000004860 -0.000001072 0.000000658 0.000003739 -0.000006988 0.000001190 -0.000002612 -0.000007209 0.000000597 0.000004098 0.000008975 -0.000029011 -0.000003903 0.000031825 0.000038084 0.000006117 0.000015987 0.000007077 -0.000007576 -0.000001125 -0.000001522 0.000000883 0.000003147 0.000003473 0.000003726 -0.000002217 0.000008933 -0.000006752 0.000005612 0.000002370 -0.000000888 0.000013283 -0.000003830 -0.000000919 -0.000003287 -0.000002561 0.000002810 0.000003825 -0.000000785 0.000002031 -0.000008192 0.000005044 0.000004561 -0.000002408 0.000002352 -0.000002497 -0.000002747 -0.000008792 -0.000002445 -0.000006031 -0.000009650 0.000001676 -0.000010144 -0.000002431 0.000003319 -0.000010325 0.000001710 0.000001902 -0.000004487 -0.000000598 0.000001156 -0.000009625 -0.000003982 -0.000004979 0.000004485 0.000001908 0.000001358 -0.000000311 0.000009206 -0.000001416 0.000005621 -0.000013268 0.000005029 0.000002145 -0.000001642 0.000000716 -0.000002644 0.000003891 0.000002919 -0.000000473 0.000002988 -0.000003265 0.000008007 -0.000001079 -0.000000720 0.000003333 0.000002568 -0.000002268 0.000013173 0.000001029 -0.000002684 0.000010824 0.000004111 228.16199999999986 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000278360 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11810.inp" -scrdir="/scratch/" chk=000278360-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 000278360 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 16 16 14 14 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 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 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 2 2 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 (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| 0.000406 0.000091 0.085701 0.028080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.286937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.4461723891 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200573 0.000000 4.250484 2.322848 0.000000 5.559082 2.781295 1.406834 0.000000 2.420320 3.283127 3.339774 4.537160 0.000000 1.481071 4.738756 4.475480 5.771610 1.542853 0.000000 3.807104 3.400614 4.328989 5.318788 1.550639 2.537686 0.000000 2.495091 5.805595 5.632555 6.801148 2.552102 1.542592 2.969966 0.000000 4.313742 4.778554 5.522605 6.425941 2.564471 2.978862 1.545931 2.546581 0.000000 3.864623 5.878957 6.274960 7.349843 2.999648 2.553475 2.550325 1.548138 1.547423 0.000000 2.873978 2.479342 2.446438 3.769569 1.558968 2.550493 2.581832 3.930239 3.956967 4.444571 0.000000 4.087186 1.269488 1.396573 2.439894 2.555133 3.878787 3.241950 5.080421 4.617270 5.464556 1.522827 0.000000 6.554581 3.709014 2.442226 1.423186 5.758825 6.910751 6.579978 8.052649 7.775298 8.661976 4.754139 3.463240 0.000000 7.892238 4.587004 3.723223 2.443071 6.945274 8.184564 7.611041 9.244175 8.744168 9.756870 6.028357 4.627675 1.422263 0.000000 6.492721 4.356745 2.879770 2.487057 6.097086 7.039450 7.090889 8.326373 8.375514 9.081907 4.882087 3.879945 1.419104 2.454492 0.000000 8.970772 5.773886 4.891385 3.736726 8.184902 9.361513 8.898099 10.493845 10.086500 11.061047 7.144228 5.803651 2.452229 1.408843 2.826270 0.000000 7.777858 5.597896 4.290185 3.766113 7.486264 8.388014 8.464041 9.702718 9.774015 10.477436 6.217245 5.234068 2.449675 2.821580 1.412250 2.438361 0.000000 8.933348 6.218705 5.132818 4.265427 8.434241 9.464747 9.289980 10.712368 10.563004 11.399921 7.239052 6.070664 2.844017 2.455314 2.458303 1.416250 1.413349 0.000000 2.598371 3.442309 3.063534 4.095069 1.111177 2.136317 2.178816 2.758537 2.799311 3.346911 2.185233 2.669249 5.414885 6.531220 5.902944 7.823890 7.313126 8.176411 0.000000 2.130417 5.025166 5.037436 6.387798 2.178953 1.115086 2.811771 2.179180 3.385710 2.826372 2.778337 4.258055 7.431485 8.735930 7.438663 9.854730 8.736223 9.868506 3.066529 0.000000 4.595811 2.698694 4.045322 4.808735 2.181244 3.493182 1.105112 3.978124 2.200689 3.517965 2.796250 2.908353 6.064682 6.957934 6.734854 8.263680 8.081805 8.774872 2.523680 3.811059 0.000000 4.152067 3.733645 4.896912 5.960879 2.179602 2.809592 1.110622 3.377772 2.180358 2.824969 2.802605 3.659762 7.107816 8.175670 7.483036 9.393895 8.805879 9.689148 3.092118 2.625029 1.773696 0.000000 2.775609 6.790169 6.494375 7.714197 3.511377 2.184949 3.978195 1.109799 3.512617 2.194949 4.730995 5.996482 8.909623 10.149055 9.066051 11.356827 10.408916 11.486998 3.766528 2.501167 5.028205 4.206423 0.000000 2.680059 5.915248 5.486286 6.527511 2.811645 2.162529 3.372824 1.108689 2.824355 2.188275 4.234189 5.155092 7.819915 8.947406 8.191199 10.222677 9.573826 10.515789 2.556984 3.083672 4.204790 4.052987 1.785912 0.000000 4.496466 4.890723 5.395235 6.145038 2.846173 3.396375 2.182541 2.828740 1.109426 2.181869 4.284285 4.706051 7.548223 8.433261 8.269669 9.812087 9.675494 10.383530 2.627357 4.074155 2.520299 3.095447 3.840862 2.654420 0.000000 5.371460 5.237625 6.326063 7.138831 3.520605 3.980644 2.186230 3.509053 1.106698 2.190861 4.761693 5.310766 8.473421 9.356557 9.138275 10.702765 10.517443 11.243282 3.814280 4.205514 2.538955 2.499089 4.357913 3.839055 1.779642 0.000000 4.219913 6.156509 6.747587 7.897663 3.415310 2.837671 2.831476 2.186468 2.180647 1.109658 4.641831 5.795594 9.144834 10.280699 9.466926 11.543699 10.833577 11.808015 4.040703 2.656390 3.841020 2.653201 2.512238 3.102476 3.093505 2.497423 0.000000 4.671193 6.829399 7.183992 8.189103 4.001787 3.509324 3.514942 2.186591 2.197187 1.106509 5.496994 6.446242 9.539141 10.586736 10.019621 11.918713 11.424075 12.313191 4.164315 3.832262 4.369153 3.839473 2.529171 2.511952 2.505642 2.545764 1.779070 0.000000 2.353901 3.331047 2.542100 3.946625 2.178801 2.606630 3.497719 4.094802 4.720011 4.931670 1.104715 2.173165 4.763439 6.138903 4.622083 7.148233 5.908390 7.064017 2.630041 2.831679 3.848697 3.689228 4.715260 4.362305 5.000011 5.620643 5.127302 5.956978 0.000000 3.525617 2.677569 3.287481 4.523899 2.191284 2.967685 2.696169 4.346611 4.170880 4.629641 1.104991 2.136072 5.370292 6.604147 5.404594 7.646254 6.648809 7.679891 3.083082 2.775741 2.920214 2.468236 5.069761 4.872294 4.731695 4.801517 4.571655 5.728361 1.792406 0.000000 0.990286 6.172669 5.200647 6.499099 3.291606 2.031423 4.544413 2.631239 4.851912 4.100587 3.799309 5.064334 7.450933 8.799014 7.306021 9.840325 8.541852 9.738524 3.485208 2.436902 5.427180 4.797477 2.494109 2.875886 5.068956 5.883758 4.375657 4.778003 3.220127 4.330657 0.000000 3.628427 3.231253 1.023399 2.075962 3.308907 4.156009 4.567326 5.292931 5.628712 6.163507 2.587029 2.108562 2.959343 4.282027 3.132594 5.366487 4.509529 5.472282 2.923595 4.807672 4.503566 5.173319 6.054797 5.071783 5.460789 6.548616 6.684550 7.035924 2.306964 3.566421 4.518720 0.000000 6.004812 2.479807 2.022305 1.026569 4.604135 5.987448 5.102482 6.895741 6.146270 7.242516 4.016046 2.570371 2.090897 2.640178 3.341001 4.029734 4.518483 4.806116 4.142804 6.611602 4.416686 5.786759 7.887571 6.612635 5.817623 6.740944 7.811307 8.038994 4.441756 4.695324 6.974249 2.826165 0.000000 8.202404 4.622872 4.049739 2.659868 7.036852 8.365795 7.545057 9.294139 8.565673 9.687472 6.305859 4.838528 2.185449 1.097020 3.448385 2.177727 3.918584 3.448660 6.538451 8.979807 6.795285 8.186856 10.258011 8.935129 8.166200 9.105567 10.270628 10.451197 6.563462 6.908056 9.134927 4.674576 2.459497 0.000000 5.626312 4.196339 2.554889 2.733332 5.467216 6.252511 6.580482 7.605794 7.883941 8.444420 4.187433 3.474615 2.181070 3.446748 1.094398 3.920468 2.180247 3.448904 5.379631 6.587866 6.377588 6.904694 8.270974 7.547874 7.865633 8.699936 8.772012 9.409902 3.757013 4.697291 6.396055 2.605625 3.670545 4.353398 0.000000 9.978958 6.566929 5.851692 4.608291 9.097756 10.325942 9.724555 11.407859 10.869841 11.915454 8.113118 6.718706 3.441277 2.167107 3.922299 1.096059 3.434778 2.181772 8.697983 10.841363 9.020115 10.243727 12.301363 11.100095 10.547992 11.433867 12.423612 12.742481 8.177966 8.604468 10.859636 6.358152 4.737850 2.496419 5.016458 0.000000 7.998838 6.288555 4.940286 4.651055 7.953369 8.708215 9.007139 10.083181 10.348429 10.935093 6.613879 5.825018 3.438281 3.917796 2.168913 3.434861 1.096245 2.178439 7.866473 8.970663 8.720920 9.265396 10.703406 10.016657 10.320807 11.122800 11.225890 11.907867 6.166633 6.972296 8.683617 5.034894 5.467494 5.014804 2.499014 4.345722 0.000000 9.914654 7.250852 6.205202 5.360162 9.490332 10.487794 10.352364 11.759299 11.643420 12.466589 8.257587 7.122801 3.938925 3.447313 3.450621 2.185431 2.183711 1.094908 9.252868 10.859493 9.838302 10.718267 12.510053 11.572591 11.476205 12.318558 12.853862 13.388943 8.042800 8.654121 10.690625 6.512738 5.883969 4.352800 4.353710 2.519360 2.516596 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,9,10,7,14,15,8,11,5,13,6,12,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,18.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s6;s7;s8s9;s5;s2s3s11;s4;s13;s13;s14;s15;s16s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s4;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1647665 0.1464285 0.1373071 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= 11026 NPrTT= 55716 LenC2= 9343 LenP2D= 29874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.978889077695 -803.891979993651 0.086909084043 -804.227910864006 -0.335930870355 -804.283347194995 -0.055436330988 -804.373292301516 -0.089945106522 -804.377169876400 -0.003877574884 -804.377718010495 -0.000548134095 -804.377847561659 -0.000129551164 -804.377857350953 -0.000009789294 -804.377956979653 -0.000099628700 -804.377957253877 -0.000000274224 -804.377957275459 -0.000000021582 -804.377957421831 -0.000000146372 -804.377957441811 -0.000000019980 -804.377957443550 -0.000000001739 -804.377957443579 -0.000000000030 -804.377957443616 -0.000000000037 -804.377957444 17 8.003057710347e+02 -4.411383148603e+03 1.538253247736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908231. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.37D+02 8.33D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.84D+01 2.17D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.10D-01 9.93D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.72D-05 7.74D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.13D-08 2.25D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.19D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.08D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.193 -3.425 158.111 -0.420 11.565 117.353 357.145 -6.709 302.580 0.906 26.759 214.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2610.800S 2018-03-25T14:32:16.000+02:00 -18.76533 -18.73499 -14.05748 -14.04327 -10.00163 -9.95435 -9.94406 -9.91163 -9.90284 -9.90167 -9.90007 -9.89970 -9.89967 -9.89801 -9.89587 -9.89403 -9.89163 -9.89100 -0.96153 -0.93123 -0.90625 -0.78924 -0.76170 -0.74590 -0.70463 -0.66866 -0.66799 -0.65835 -0.62847 -0.56733 -0.55852 -0.54752 -0.53796 -0.53066 -0.50558 -0.48752 -0.47204 -0.45918 -0.43656 -0.42839 -0.42298 -0.40408 -0.39150 -0.38527 -0.38489 -0.37425 -0.36756 -0.36449 -0.35864 -0.34599 -0.33733 -0.33331 -0.31889 -0.31669 -0.30994 -0.30135 -0.29644 -0.29567 -0.28292 -0.27657 -0.27259 -0.26476 -0.22783 -0.22468 -0.21841 -0.20414 -0.17186 -0.03077 -0.02888 -0.01443 0.03376 0.05353 0.07189 0.07863 0.09487 0.10155 0.10522 0.11084 0.11212 0.11597 0.12183 0.12674 0.13031 0.13965 0.14101 0.14949 0.15530 0.15996 0.16278 0.16717 0.17365 0.17559 0.18066 0.19110 0.19389 0.20114 0.20697 0.21087 0.21797 0.22517 0.22655 0.23326 0.23622 0.25341 0.26563 0.27659 0.28523 0.28990 0.29181 0.29832 0.31321 0.31635 0.31741 0.32128 0.33854 0.34376 0.34607 0.35295 0.36252 0.36322 0.36880 0.37577 0.37893 0.38280 0.39254 0.39858 0.40808 0.41154 0.42004 0.42133 0.42885 0.43990 0.44337 0.45725 0.46078 0.46441 0.46826 0.48020 0.48437 0.49421 0.50458 0.50840 0.52546 0.52889 0.55037 0.58909 0.59782 0.60674 0.61580 0.62854 0.63669 0.65961 0.67843 0.68908 0.71750 0.72476 0.74230 0.75727 0.76599 0.79020 0.81136 0.81743 0.83067 0.84347 0.84849 0.87232 0.90266 0.91561 0.92102 0.93640 0.94957 0.96268 0.96619 0.97485 1.00305 1.00479 1.02440 1.03316 1.04654 1.05225 1.09371 1.10454 1.10874 1.13497 1.13928 1.15444 1.17165 1.18116 1.20016 1.21900 1.25166 1.26570 1.29785 1.30441 1.32119 1.40897 1.43376 1.48578 1.50430 1.55063 1.70548 1.73614 22.28622 22.41171 22.50705 22.54724 22.56276 22.58404 22.59072 22.64224 22.65534 22.66303 22.67935 22.68569 22.69346 22.77662 31.44065 31.52550 41.52384 41.56419 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 O O N N 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 -0.473712 -0.267956 -0.371842 -0.367339 -0.027554 -0.088036 -0.451646 -0.444357 -0.403388 -0.392143 -0.576785 0.206544 0.441505 -0.410097 -0.350348 -0.198991 -0.205223 -0.265921 0.221078 0.187324 0.254703 0.188824 0.186448 0.214293 0.195825 0.205783 0.195963 0.205710 0.254669 0.228065 0.338790 0.331167 0.309190 0.223606 0.238174 0.221939 0.220148 0.225587 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 O O N N C C C C C C C C C C C C C C -0.134921 -0.267956 -0.040675 -0.058148 0.193524 0.099288 -0.008119 -0.043616 -0.001780 0.009530 -0.094051 0.206544 0.441505 -0.186491 -0.112174 0.022948 0.014925 -0.040334 0.00000 1.50496777e+00 9.03665461e-01 -4.94858373e-01 2.42192826e+02 -3.42472215e+00 1.58110600e+02 -4.19713105e-01 1.15649882e+01 1.17352783e+02 -16.3273 -8.1116 -0.0009 -0.0007 -0.0006 4.8543 13.4296 21.3504 28.3287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8546 18.9977 25.7022 33.9432 50.3663 90.2616 123.7809 171.4595 189.6341 219.7466 237.6120 276.2719 281.0054 294.9391 319.9507 360.7778 378.3445 406.9629 408.1793 428.5281 448.5215 477.0063 483.3408 520.8000 536.4419 553.1202 612.5982 627.4746 653.6980 692.5269 723.7652 755.9165 785.9612 821.1959 822.2034 830.5387 841.2435 879.6997 884.7598 892.6923 919.7607 940.3608 959.1287 960.8418 978.7610 981.6784 1005.0022 1022.0704 1045.3080 1050.2599 1063.9692 1078.1080 1088.4407 1100.6442 1126.3633 1142.7818 1164.0222 1169.8332 1181.4936 1193.0439 1229.5635 1237.9972 1249.9716 1263.8652 1278.5369 1293.4666 1300.1295 1315.1739 1315.5155 1330.0254 1331.0181 1338.5441 1341.3337 1347.9653 1383.9755 1391.6254 1427.9704 1449.6832 1462.9037 1464.9610 1468.4797 1470.1853 1476.4686 1485.1114 1509.9883 1596.8769 1611.4529 1624.2110 2920.8126 2959.4035 2964.7609 2971.2732 2973.5372 2975.1395 3008.2128 3025.2255 3036.1084 3044.1861 3052.6404 3075.2533 3118.5542 3127.7600 3140.8586 3155.3012 3168.1880 3482.9797 3515.5260 3566.4846 4.1540 5.1177 6.3122 4.2800 4.2537 3.8299 4.7789 2.4399 4.8934 3.3303 4.3469 2.8198 1.7014 1.5032 1.8435 2.8623 2.8215 2.8988 3.9689 3.5684 2.1990 3.2178 3.1943 3.0182 2.0052 1.2499 6.1985 3.9672 3.0332 1.9395 5.2731 1.7270 1.9714 1.6353 1.8390 2.1903 2.2059 2.0778 1.5054 1.7100 1.9361 4.1217 1.3773 2.3591 1.3006 5.9490 3.4543 2.1567 1.7322 1.4264 2.2589 1.8946 1.6308 1.8414 1.7499 2.1061 1.7913 1.0679 1.1106 1.5562 1.3202 1.5675 1.2999 1.4807 1.3747 1.8754 1.4477 1.2798 1.4084 1.3803 1.3375 1.4089 1.5539 1.5132 4.3683 1.6189 2.0614 1.9949 1.0947 1.0931 1.0926 1.1024 1.0939 2.4322 1.4733 5.8435 5.6887 5.9985 1.0827 1.0736 1.0602 1.0720 1.0630 1.0678 1.0589 1.1001 1.0969 1.1001 1.0990 1.1035 1.0862 1.0866 1.0932 1.0942 1.1009 1.0757 1.0791 1.0661 0.0003 0.0011 0.0025 0.0029 0.0064 0.0184 0.0431 0.0423 0.1037 0.0947 0.1446 0.1268 0.0792 0.0770 0.1112 0.2195 0.2380 0.2829 0.3896 0.3861 0.2606 0.4314 0.4397 0.4823 0.3400 0.2253 1.3705 0.9203 0.7637 0.5480 1.6275 0.5814 0.7175 0.6497 0.7325 0.8902 0.9198 0.9474 0.6943 0.8029 0.9650 2.1474 0.7465 1.2832 0.7341 3.3778 2.0556 1.3274 1.1152 0.9270 1.5066 1.2975 1.1383 1.3143 1.3080 1.6205 1.4300 0.8610 0.9134 1.3050 1.1759 1.4154 1.1967 1.3935 1.3240 1.8487 1.4418 1.3042 1.4360 1.4386 1.3961 1.4873 1.6472 1.6200 4.9297 1.8471 2.4766 2.4701 1.3803 1.3821 1.3882 1.4039 1.4050 3.1606 1.9792 8.7795 8.7037 9.3234 5.4422 5.5399 5.4907 5.5760 5.5376 5.5689 5.6457 5.9321 5.9571 6.0065 6.0337 6.1487 6.2239 6.2633 6.3540 6.4185 6.5103 7.6887 7.8574 7.9898 0.7702 1.3041 3.8733 0.0188 1.9463 2.1921 8.1000 0.2638 3.8636 7.1458 9.8006 17.1341 39.1061 77.5881 1.1513 15.7105 6.6120 0.8621 4.1356 3.3400 83.3758 10.1049 4.9403 32.9077 40.3169 119.9367 2.1627 39.5963 22.3838 35.5652 14.0234 87.4150 1.7399 4.5484 3.7810 4.2016 16.2574 3.2372 10.8220 6.5272 3.4204 12.1434 0.1358 20.8900 0.5797 0.6231 36.0651 5.8065 16.0261 20.2928 30.8948 10.3872 7.9461 4.8755 26.9315 26.1762 17.3588 2.0451 7.1617 1.1557 4.6212 41.0507 11.2644 47.3754 32.9089 10.9042 1.9610 10.8298 7.8336 14.1725 8.9792 0.3096 3.0227 5.2642 41.5099 0.6797 84.3812 102.3125 6.2006 8.3629 27.5700 6.9523 5.8513 108.7587 20.3860 51.2823 163.4280 93.2123 34.1770 6.4039 32.4499 21.8828 41.7981 60.3800 16.2245 47.7515 56.6905 52.4105 52.1763 15.5722 10.2471 1.3443 27.9001 35.1146 15.2747 27.0961 38.1409 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