Gaussian 09 GINC-KIMIK2019 CBGUSER 000205502 EM64L-G09RevD.01 15-Nov-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 220.18459999999993 0 1 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26310.inp" -scrdir="/scratch/" chk=000205502.chk nprocshared=4 mem=7GB #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 000205502 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 3 4 8 13 15 5 19 20 6 21 22 7 23 24 7 25 26 27 28 9 29 30 10 31 32 11 12 13 14 15 33 16 17 34 35 18 36 18 37 38 1.5008 1.5013 1.4995 1.3928 1.3296 1.5377 1.1114 1.1116 1.538 1.1118 1.111 1.5336 1.1047 1.1088 1.5335 1.1088 1.1048 1.1056 1.1062 1.5426 1.1109 1.1125 1.5013 1.1094 1.1122 1.4392 1.3781 1.4248 1.4295 1.43 1.0873 1.4346 1.3724 1.0901 1.0977 1.3705 1.0913 1.4266 1.0888 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 13 1 1 1 5 5 19 1 1 1 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 1 1 1 9 9 29 8 8 8 10 10 31 9 9 11 10 10 13 10 10 15 2 2 11 11 11 17 2 2 12 13 13 18 14 14 18 16 16 17 1 1 1 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 8 8 15 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 12 12 13 14 14 15 33 33 11 16 16 17 34 34 12 35 35 18 36 36 18 37 37 17 38 38 110.9653 110.9222 110.615 118.0426 109.862 112.6928 107.7875 109.8653 109.4604 107.0755 109.8087 107.7453 112.7542 109.3345 109.886 107.2114 111.0335 109.7247 109.2968 110.5934 109.5639 106.5171 111.1536 109.2526 109.6584 109.5621 110.5893 106.5068 109.843 110.1804 110.2165 110.169 110.2145 106.1606 108.4102 113.55 109.3843 110.2637 108.7992 106.3352 110.5947 110.5192 108.9537 111.0516 111.2283 104.3149 120.8951 120.3368 118.7666 117.9561 123.7284 118.3155 119.6438 121.4168 118.9394 122.238 117.7295 120.0324 120.7351 118.7195 120.5453 123.3527 116.9908 119.6565 119.8124 118.0671 122.1204 120.6081 120.8242 118.5677 120.4962 120.8182 118.6856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 15 15 13 13 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 8 8 31 31 32 32 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 10 10 33 33 2 2 11 11 11 11 34 34 13 13 36 36 14 14 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 13 13 15 15 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 19 20 5 19 20 6 21 22 6 21 22 9 29 30 9 29 30 11 16 12 35 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 11 12 11 12 11 12 13 14 13 14 15 33 15 33 2 16 2 16 17 34 17 34 2 35 2 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 59.9144 -62.9517 179.1175 -176.7081 60.4258 -57.505 -59.7769 -178.7731 63.1199 176.6694 57.6732 -60.4338 81.8714 -41.0346 -159.6286 -154.55 82.544 -36.05 -0.0013 -179.9595 0.1321 -179.9129 -57.5728 179.8659 63.4083 66.9453 -55.616 -172.0737 -175.7456 61.6931 -54.7645 57.3983 -63.6282 179.9895 175.413 54.3865 -61.9957 -67.1751 171.7985 55.4162 55.1738 176.7185 -66.4511 177.2308 -61.2245 55.6059 -65.6499 55.8948 172.7252 -55.139 -176.6905 66.4871 65.7056 -55.8459 -172.6683 -177.1911 61.2574 -55.565 176.5572 -60.0507 54.0077 -58.569 64.823 178.8815 57.6871 -178.9208 -64.8624 83.6528 -95.8874 -39.431 141.0288 -155.1354 25.3244 -179.5034 0.5497 0.0439 -179.903 179.6263 -0.3595 0.0764 -179.9094 -0.0857 179.8716 179.8642 -0.1785 -179.8681 0.2714 0.1852 -179.6754 -0.1735 179.8726 179.8126 -0.1412 -179.9917 -0.027 0.0491 -179.9862 -0.0614 -179.9739 179.7966 -0.1159 0.079 179.9999 -179.8842 0.0367 -0.0742 -179.9968 179.8402 -0.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 9747 LenP2D= 31609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00482 0.00528 0.00599 0.00727 0.00812 0.01329 0.01475 0.01689 0.01712 0.01753 0.01929 0.01945 0.01976 0.01992 0.02074 0.02098 0.02137 0.02167 0.02205 0.02271 0.02417 0.02810 0.03952 0.04236 0.04384 0.04430 0.04673 0.04885 0.04991 0.05298 0.05450 0.05613 0.05834 0.06045 0.06645 0.07882 0.07959 0.07999 0.08419 0.08844 0.08937 0.09139 0.09244 0.09387 0.11941 0.12158 0.12682 0.12882 0.14632 0.15209 0.15901 0.15998 0.16000 0.16005 0.16023 0.16118 0.19180 0.21400 0.21934 0.22281 0.22309 0.22452 0.23470 0.24127 0.24619 0.24998 0.25251 0.26634 0.27455 0.28121 0.28509 0.28724 0.30365 0.31444 0.31969 0.32336 0.32375 0.32413 0.32456 0.32471 0.32537 0.32663 0.32716 0.32731 0.33005 0.33074 0.33142 0.33185 0.33658 0.33936 0.34260 0.34653 0.34841 0.34934 0.34964 0.35118 0.36071 0.38614 0.39182 0.39885 0.40555 0.41925 0.45188 0.48009 0.48781 0.49518 0.56667 RFO step: Lambda=-2.98692087D-08. 1 2 0.00057350 0.00000012 0.00000008 0.00000003 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 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 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 2.80726 2.81095 2.79755 2.63095 2.54447 2.91509 2.12424 2.08881 2.91387 2.09026 2.12216 2.92106 2.09218 2.09200 2.92063 2.09231 2.09206 2.09075 2.09767 2.94202 2.11580 2.09074 2.86753 2.09008 2.08652 2.73355 2.64822 2.74387 2.71127 2.70141 2.07042 2.70597 2.64039 2.06980 2.07303 2.63857 2.06804 2.70404 2.07055 2.07031 1.94084 1.97106 1.95784 2.04096 1.94176 1.93161 1.90076 1.90464 1.91231 1.87138 1.93907 1.88845 1.93976 1.92115 1.90109 1.87322 1.93385 1.90865 1.89702 1.93202 1.91133 1.87985 1.93231 1.89738 1.90880 1.91183 1.93254 1.87989 1.91945 1.92901 1.90907 1.93012 1.90857 1.86677 1.96111 1.95646 1.88426 1.91300 1.88393 1.86065 1.95573 1.91642 1.87251 1.92820 1.92227 1.86576 2.13093 2.10307 2.04871 2.06256 2.15528 2.06534 2.10339 2.09774 2.08206 2.14672 2.04947 2.08699 2.11034 2.08707 2.08576 2.16400 2.02620 2.09299 2.10485 2.04703 2.13130 2.10266 2.09372 2.08680 2.09616 2.09784 2.08918 1.02501 -1.09564 3.13455 -3.03920 1.12334 -0.92966 -1.02901 -3.13982 1.09088 3.02801 0.91720 -1.13529 1.31508 -0.84848 -2.89263 -2.75814 1.36148 -0.68267 -0.00387 3.13780 0.00451 -3.13632 -0.98325 -3.11758 1.11773 1.15305 -0.98129 -3.02915 -3.08600 1.06285 -0.98502 0.99124 -1.10965 3.12532 3.08269 0.98181 -1.06641 -1.15113 3.03117 0.98295 0.93917 3.07517 -1.15714 3.05981 -1.08737 0.96350 -1.15328 0.98273 3.03360 -0.94367 -3.07902 1.15295 1.14858 -0.98677 -3.03799 -3.06382 1.08402 -0.96720 3.05312 -1.08040 0.94117 -1.04254 1.10712 3.12869 0.97746 3.12713 -1.13449 1.37491 -1.73282 -0.76810 2.40736 -2.82532 0.35014 -3.10228 0.04409 0.00645 -3.13036 3.10323 -0.03921 -0.00606 3.13469 -0.00160 3.13991 3.13546 -0.00621 3.14013 0.00433 0.00332 -3.13247 0.00051 3.14130 -3.14025 0.00055 -3.13814 0.00153 0.00352 -3.13999 0.00232 -3.13865 3.13812 -0.00285 0.00217 3.14064 -3.13741 0.00106 -0.00516 3.13954 3.13582 -0.00267 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 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 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-0.00020 -0.00020 -0.00026 -0.00024 -0.00017 -0.00023 -0.00021 -0.00032 -0.00034 -0.00024 -0.00031 -0.00033 -0.00023 -0.00033 -0.00035 -0.00025 0.00054 0.00031 0.00052 0.00029 0.00043 0.00020 -0.00014 0.00001 0.00008 0.00023 0.00019 0.00023 -0.00003 0.00001 -0.00009 0.00010 -0.00023 -0.00004 0.00000 -0.00008 0.00014 0.00007 -0.00003 0.00019 -0.00007 0.00016 0.00008 0.00013 -0.00009 -0.00004 -0.00012 -0.00010 -0.00004 -0.00003 0.00012 0.00004 0.00007 -0.00001 -0.00002 0.00006 -0.00003 0.00005 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00009 0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00005 0.00009 -0.00001 0.00005 -0.00008 0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00010 -0.00006 -0.00003 -0.00002 -0.00003 0.00003 0.00008 0.00006 -0.00013 -0.00003 -0.00011 0.00013 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00002 0.00006 -0.00008 0.00000 -0.00004 0.00004 0.00001 0.00007 -0.00008 -0.00001 0.00007 -0.00006 -0.00011 -0.00004 -0.00007 0.00009 0.00016 0.00013 0.00012 0.00008 0.00004 -0.00006 -0.00010 -0.00014 -0.00032 -0.00033 -0.00031 -0.00014 -0.00014 -0.00013 -0.00011 -0.00036 0.00018 -0.00028 0.00004 0.00003 0.00001 -0.00005 -0.00006 -0.00008 -0.00003 -0.00004 -0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00006 0.00003 0.00002 0.00006 0.00003 0.00005 0.00008 0.00011 0.00004 0.00008 0.00010 0.00009 0.00012 0.00015 -0.00007 -0.00013 -0.00011 -0.00011 -0.00017 -0.00016 -0.00007 -0.00013 -0.00012 0.00006 0.00012 0.00024 0.00004 0.00011 0.00022 0.00006 0.00012 0.00023 0.00080 0.00048 0.00069 0.00037 0.00061 0.00029 -0.00014 0.00016 0.00017 0.00047 0.00019 0.00031 -0.00012 0.00000 -0.00007 0.00019 -0.00035 -0.00009 -0.00014 -0.00011 0.00016 0.00019 -0.00007 0.00041 -0.00018 0.00029 0.00019 0.00020 -0.00005 -0.00004 -0.00009 -0.00007 -0.00012 -0.00010 0.00012 0.00000 0.00011 -0.00001 -0.00006 0.00006 -0.00008 0.00004 2.80720 2.81090 2.79751 2.63094 2.54446 2.91509 2.12430 2.08876 2.91388 2.09022 2.12220 2.92107 2.09218 2.09200 2.92063 2.09231 2.09207 2.09075 2.09770 2.94211 2.11583 2.09070 2.86751 2.09008 2.08649 2.73360 2.64824 2.74386 2.71130 2.70143 2.07044 2.70596 2.64040 2.06979 2.07302 2.63858 2.06805 2.70406 2.07056 2.07033 1.94090 1.97111 1.95793 2.04095 1.94181 1.93153 1.90079 1.90460 1.91230 1.87142 1.93910 1.88847 1.93974 1.92116 1.90102 1.87325 1.93382 1.90864 1.89701 1.93205 1.91133 1.87987 1.93229 1.89736 1.90881 1.91183 1.93256 1.87992 1.91945 1.92906 1.90905 1.93012 1.90853 1.86677 1.96122 1.95640 1.88423 1.91298 1.88391 1.86068 1.95582 1.91648 1.87238 1.92817 1.92216 1.86589 2.13098 2.10305 2.04870 2.06256 2.15527 2.06534 2.10338 2.09775 2.08205 2.14673 2.04945 2.08700 2.11032 2.08702 2.08583 2.16402 2.02626 2.09291 2.10486 2.04699 2.13134 2.10268 2.09380 2.08671 2.09615 2.09791 2.08912 1.02490 -1.09568 3.13449 -3.03911 1.12350 -0.92952 -1.02889 -3.13974 1.09092 3.02794 0.91710 -1.13543 1.31476 -0.84881 -2.89295 -2.75828 1.36134 -0.68280 -0.00398 3.13744 0.00469 -3.13660 -0.98321 -3.11755 1.11774 1.15300 -0.98134 -3.02924 -3.08603 1.06281 -0.98508 0.99121 -1.10964 3.12530 3.08271 0.98187 -1.06638 -1.15110 3.03123 0.98299 0.93922 3.07526 -1.15703 3.05985 -1.08729 0.96360 -1.15319 0.98285 3.03375 -0.94373 -3.07915 1.15283 1.14847 -0.98695 -3.03815 -3.06388 1.08389 -0.96732 3.05319 -1.08027 0.94141 -1.04250 1.10723 3.12891 0.97752 3.12724 -1.13426 1.37571 -1.73234 -0.76741 2.40772 -2.82471 0.35043 -3.10242 0.04425 0.00662 -3.12989 3.10342 -0.03890 -0.00617 3.13469 -0.00167 3.14010 3.13512 -0.00630 3.13999 0.00423 0.00348 -3.13228 0.00044 -3.14147 -3.14043 0.00084 -3.13795 0.00173 0.00348 -3.14002 0.00224 -3.13872 3.13800 -0.00295 0.00229 3.14064 -3.13730 0.00105 -0.00522 3.13960 3.13574 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001919 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.708137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 3 4 8 13 15 5 19 20 6 21 22 7 23 24 7 25 26 27 28 9 29 30 10 31 32 11 12 13 14 15 33 16 17 34 35 18 36 18 37 38 1.4855 1.4875 1.4804 1.3922 1.3465 1.5426 1.1241 1.1053 1.542 1.1061 1.123 1.5458 1.1071 1.107 1.5455 1.1072 1.1071 1.1064 1.11 1.5568 1.1196 1.1064 1.5174 1.106 1.1041 1.4465 1.4014 1.452 1.4347 1.4295 1.0956 1.4319 1.3972 1.0953 1.097 1.3963 1.0944 1.4309 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 4 13 1 1 1 5 5 19 1 1 1 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 1 1 1 9 9 29 8 8 8 10 10 31 9 9 11 10 10 13 10 10 15 2 2 11 11 11 17 2 2 12 13 13 18 14 14 18 16 16 17 1 1 1 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 8 8 15 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 12 12 13 14 14 15 33 33 11 16 16 17 34 34 12 35 35 18 36 36 18 37 37 17 38 38 111.2021 112.9334 112.1761 116.9384 111.2547 110.6728 108.9055 109.1279 109.5671 107.2221 111.1002 108.2004 111.1398 110.0741 108.9245 107.3277 110.8015 109.3573 108.6911 110.6965 109.5114 107.7072 110.7132 108.7117 109.3664 109.54 110.7263 107.71 109.9764 110.5242 109.3814 110.5876 109.3527 106.9578 112.3635 112.0971 107.9601 109.6067 107.9415 106.6073 112.0553 109.8029 107.2869 110.4778 110.1382 106.9003 122.0934 120.497 117.3827 118.1757 123.4887 118.335 120.5155 120.1915 119.293 122.9981 117.426 119.5759 120.9135 119.5802 119.5054 123.9882 116.0925 119.9193 120.5992 117.2863 122.1144 120.4738 119.9615 119.5647 120.1013 120.1974 119.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 15 15 13 13 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 8 8 31 31 32 32 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 10 10 33 33 2 2 11 11 11 11 34 34 13 13 36 36 14 14 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 13 13 15 15 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 9 29 30 9 29 30 11 16 12 35 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 11 12 11 12 11 12 13 14 13 14 15 33 15 33 2 16 2 16 17 34 17 34 2 35 2 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 58.7287 -62.7755 179.5967 -174.1334 64.3625 -53.2654 -58.9579 -179.8985 62.5029 173.492 52.5514 -65.0472 75.3485 -48.6145 -165.7356 -158.0299 78.0071 -39.114 -0.2218 179.7827 0.2584 -179.6977 -56.3362 -178.6244 64.0414 66.0647 -56.2235 -173.5577 -176.815 60.8968 -56.4374 56.7937 -63.5781 179.0674 176.6254 56.2535 -61.1009 -65.9546 173.6735 56.3191 53.8102 176.1944 -66.2994 175.314 -62.3018 55.2044 -66.078 56.3062 173.8124 -54.0681 -176.4147 66.059 65.8087 -56.5379 -174.0642 -175.5438 62.1096 -55.4167 174.9312 -61.9021 53.925 -59.7332 63.4335 179.2607 56.0044 179.1711 -65.0018 78.7764 -99.2834 -44.0088 137.9313 -161.8787 20.0614 -177.7477 2.5261 0.3696 -179.3565 177.8019 -2.2465 -0.347 179.6045 -0.0917 179.9037 179.6488 -0.3557 179.916 0.2484 0.1903 -179.4774 0.0289 -180.0165 -179.923 0.0315 -179.8024 0.0877 0.2019 -179.908 0.1331 -179.8314 179.801 -0.1634 0.1241 179.9455 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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 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 0 220.18459999999993 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529590 0.000000 1.500836 7.200604 0.000000 1.501339 7.437539 2.473656 0.000000 2.487044 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0.81423 0.72397 0.62141 0.85375 0.92219 0.89020 0.05381 0.19010 0.15843 1.17428 0.81423 0.72405 0.61899 0.86944 0.88280 0.91334 0.09273 0.12859 0.17542 1.17428 0.81428 0.72458 0.60567 0.89886 0.87696 0.88868 0.17922 0.10464 0.13305 1.17437 0.81413 0.73387 0.63993 0.79418 0.94207 0.88289 0.03472 0.24181 0.11338 1.17423 0.81409 0.71990 0.70089 0.86718 0.93634 0.88463 0.08633 0.28792 0.13598 1.17439 0.81383 0.75979 0.36429 0.90730 0.93347 0.74887 -0.17726 -0.15657 0.16319 1.17430 0.81371 0.75147 0.46760 0.91194 0.92540 0.79315 -0.17299 -0.07636 0.19012 1.17433 0.81399 0.74996 0.55257 0.91412 0.94272 0.78379 0.09604 0.09869 0.24537 1.17436 0.81379 0.76230 0.40644 0.91730 0.88123 0.78902 0.08544 0.03624 0.21079 1.17433 0.81394 0.75197 0.54379 0.93743 0.91991 0.77837 0.17494 0.04264 0.24246 1.17441 0.81413 0.76888 0.49757 0.89832 0.93531 0.75550 0.17297 0.15563 0.21753 1.17438 0.81398 0.75659 0.53421 0.93284 0.92626 0.76069 0.17965 0.01839 0.22121 1.17437 0.81407 0.75346 0.53367 0.90736 0.94925 0.76674 -0.00407 0.15695 0.22581 1.17439 0.81411 0.75564 0.52724 0.91076 0.94540 0.76544 0.04096 0.05667 0.22788 0.51417 0.30295 0.51710 0.28271 0.51549 0.27329 0.51478 0.30686 0.51513 0.29130 0.51145 0.28112 0.51152 0.28341 0.51504 0.28996 0.51608 0.26879 0.51451 0.29243 0.51538 0.26638 0.51357 0.26032 0.51375 0.26334 0.50816 0.25178 0.51799 0.24038 0.52000 0.23865 0.51707 0.24783 0.51317 0.22337 0.51926 0.25009 0.51847 0.24727 3.1252 1.3816 0.1229 3.4192 -114.0993 -98.6797 -110.7310 -5.0539 1.6774 -0.3413 -6.2626 9.1569 -2.8943 -5.0539 1.6774 -0.3413 8.0315 -8.9261 -2.3885 -31.8149 40.7857 8.1616 -2.8428 -3.5717 -1.0975 -9.2970 -7044.1236 -1274.4416 -370.6514 -206.7580 -14.6287 -28.7171 41.3733 5.4187 40.2723 -1367.5329 -1262.5970 -316.0332 33.3214 -3.7936 -1.8892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.614377 0.000000 1.485538 7.331023 0.000000 1.487493 7.495081 2.453119 0.000000 2.499579 8.785454 1.542598 2.930981 0.000000 2.498336 8.924493 2.930611 1.541953 2.531870 0.000000 2.950286 9.529670 2.542160 2.540094 1.545757 1.545532 0.000000 1.480401 5.178766 2.472304 2.463046 3.833822 3.825551 4.362726 0.000000 2.523727 4.411643 3.158989 3.819390 4.472699 4.972788 5.368909 1.556848 0.000000 3.863115 2.895239 4.540667 4.969592 5.938730 6.280177 6.771623 2.549617 1.517432 0.000000 4.702410 2.499702 5.100805 5.770212 6.600539 7.144986 7.467489 3.337014 2.593739 1.446533 0.000000 4.717385 2.451239 5.637023 5.659560 6.932072 6.947148 7.658245 3.466471 2.534721 1.401376 2.433311 0.000000 6.037356 1.392241 6.529568 6.994811 8.034908 8.427409 8.845480 4.607272 3.900386 2.486810 1.451994 2.776909 0.000000 4.684975 3.777069 4.684577 5.773454 6.186550 7.072165 7.119731 3.522919 3.046187 2.537961 1.434743 3.777303 2.478768 0.000000 6.034661 1.346475 6.925241 6.894086 8.282437 8.252055 8.984698 4.686879 3.852122 2.458015 2.793066 1.429526 2.334492 4.224149 0.000000 7.067186 2.413566 7.378940 7.989308 8.906367 9.433067 9.726931 5.666780 5.084806 3.798497 2.492226 4.208783 1.431939 2.839796 3.632189 0.000000 5.941864 4.233723 5.807583 6.934292 7.280094 8.235056 8.185965 4.811885 4.443152 3.806768 2.463843 4.895028 2.842826 1.397233 5.026324 2.449726 0.000000 7.030254 3.700308 7.079355 7.965891 8.584687 9.351833 9.441772 5.752661 5.302401 4.305534 2.860006 5.071833 2.456727 2.455132 4.790211 1.396272 1.430916 0.000000 2.156263 7.456096 1.124100 2.748258 2.186233 3.359054 2.832271 2.787820 3.683984 4.857050 5.135373 6.056593 6.521164 4.488323 7.226763 7.194833 5.425871 6.736258 0.000000 2.119595 6.938011 1.105348 3.404311 2.177962 3.928580 3.498320 2.665682 2.775473 4.137435 4.640284 5.305484 6.092137 4.175893 6.578395 6.923869 5.313935 6.604869 1.794759 0.000000 2.112807 7.218537 3.398671 1.106120 3.929519 2.184480 3.501439 2.636707 3.940377 4.898324 5.821931 5.331212 6.909889 6.073815 6.506570 7.991893 7.265223 8.147581 3.744599 4.218121 0.000000 2.163019 7.634266 2.753078 1.123001 3.357171 2.182189 2.825443 2.788135 4.296643 5.287063 5.839376 6.086895 7.017538 5.671593 7.204298 7.857188 6.677323 7.712492 2.569729 3.755275 1.795706 0.000000 3.448558 9.397360 2.176585 3.926668 1.107133 3.501094 2.196534 4.639719 5.160999 6.584969 7.086333 7.682481 8.533746 6.478929 8.999084 9.285675 7.444520 8.816365 2.484830 2.512936 4.971273 4.164163 0.000000 2.771110 8.884371 2.167872 3.349549 1.107039 2.817842 2.181278 4.107262 4.475694 5.991337 6.826861 6.851467 8.250425 6.576657 8.253350 9.230594 7.763415 9.023826 3.094251 2.473584 4.164385 4.047941 1.787972 0.000000 2.765543 9.023639 3.343677 2.167698 2.815976 1.107203 2.181572 4.094662 4.993069 6.340714 7.373977 6.862635 8.646184 7.448872 8.216681 9.758721 8.701502 9.785542 4.045230 4.157446 2.480419 3.091349 3.839620 2.649926 0.000000 3.448343 9.622005 3.928637 2.176091 3.501456 1.107073 2.196668 4.629785 5.897374 7.110777 7.945313 7.707002 9.164277 7.888102 8.952278 10.143850 8.998234 10.072929 4.169752 4.972297 2.521842 2.481236 4.357748 3.840154 1.788088 0.000000 3.946140 10.552703 3.506082 3.504972 2.193772 2.194381 1.106378 5.397945 6.314307 7.757492 8.503449 8.600131 9.893304 8.157635 9.956506 10.793626 9.225499 10.501810 3.847427 4.343781 4.349714 3.840254 2.560074 2.503698 2.506445 2.559988 0.000000 3.381381 9.717633 2.832539 2.827826 2.181829 2.181261 1.110039 4.615192 5.769145 7.071785 7.586087 8.049415 8.936088 7.092185 9.301772 9.690317 8.023723 9.292402 2.664949 3.839601 3.839805 2.654742 2.499261 3.094182 3.094322 2.500357 1.781198 0.000000 2.166148 5.123621 2.687726 2.906253 4.170074 4.318316 4.659211 1.119633 2.201634 2.803004 3.082229 3.906035 4.328331 2.935616 4.916034 5.164586 4.062363 5.060234 2.537760 2.892685 3.224054 2.788650 4.805727 4.679888 4.814587 5.028570 5.751475 4.651643 0.000000 2.103744 5.015402 3.395937 2.536569 4.599528 3.984159 4.856472 1.106372 2.170029 2.742043 3.654321 3.251172 4.692350 4.142436 4.388942 5.833859 5.381929 6.121930 3.691497 3.719256 2.231802 2.888345 5.508875 4.809565 4.190826 4.612329 5.860294 5.122728 1.784858 0.000000 2.799884 4.936650 2.879353 4.244632 4.167235 5.232124 5.309339 2.194035 1.106025 2.167992 2.809505 3.351166 4.209362 2.822185 4.562566 5.215121 4.163034 5.200477 3.387418 2.153453 4.611951 4.660389 4.653297 4.190203 5.290742 6.236468 6.216189 5.682566 2.556761 3.089477 0.000000 2.698099 4.890824 3.500272 3.936268 4.541316 4.891295 5.415734 2.159749 1.104141 2.162266 3.478408 2.643239 4.639348 4.091443 4.064331 5.926371 5.483750 6.273853 4.269379 3.149746 3.923783 4.656082 5.325145 4.286564 4.667575 5.834682 6.249725 6.004661 3.091631 2.497102 1.775513 0.000000 4.636026 3.417914 5.700101 5.499881 6.833876 6.657706 7.491920 3.613733 2.746552 2.169907 3.439692 1.095621 3.871024 4.694615 2.185533 5.302517 5.897523 6.154080 6.278518 5.437993 5.055595 6.096071 7.671514 6.612805 6.417092 7.400704 8.357439 8.007173 4.311800 3.260425 3.654037 2.410794 0.000000 3.946070 4.681162 3.712788 5.100775 5.179604 6.280729 6.177889 3.037020 2.699554 2.785180 2.193087 4.168273 3.474953 1.095292 4.905973 3.934981 2.158556 3.445121 3.507105 3.167154 5.564670 5.018771 5.409651 5.610803 6.681464 7.142459 7.190715 6.154264 2.456595 3.885259 2.217145 3.752629 4.915778 0.000000 6.811236 2.077428 7.805815 7.582581 9.100069 8.899193 9.743241 5.527464 4.726598 3.447326 3.890033 2.193470 3.317645 5.320497 1.096999 4.489477 6.086317 5.741473 8.168628 7.493665 7.073132 7.953881 9.871462 8.997488 8.779888 9.552196 10.681233 10.114297 5.852122 5.091157 5.495818 4.752257 2.512752 5.992833 0.000000 8.052249 2.588319 8.435594 8.925600 9.964958 10.394897 10.755196 6.620263 6.028851 4.649809 3.467144 4.803298 2.164457 3.933706 3.929399 1.094362 3.457361 2.184453 8.258790 7.993190 8.848298 8.791023 10.367963 10.269489 10.702033 11.073129 11.826411 10.719544 6.150669 6.678955 6.226094 6.799551 5.866390 5.028968 4.581155 0.000000 6.271547 5.329036 5.895809 7.228595 7.283272 8.432731 8.198193 5.322565 5.088974 4.697836 3.455983 5.881987 3.938457 2.163780 6.102638 3.436341 1.095688 2.189798 5.371459 5.409554 7.695341 6.875742 7.294694 7.859671 8.979158 9.184462 9.205690 7.933437 4.478823 6.006628 4.646173 6.147599 6.841492 2.483882 7.170610 4.360779 0.000000 8.007824 4.577654 7.971777 8.901576 9.455341 10.276069 10.299991 6.766019 6.372108 5.401096 3.955488 6.138692 3.451387 3.441312 5.758387 2.165331 2.191175 1.095563 7.539649 7.503035 9.115199 8.568860 9.612705 9.947075 10.761752 10.969846 11.356376 10.075815 6.003470 7.142671 6.217202 7.355765 7.226728 4.340222 6.651149 2.529174 2.514361 0.000000 0.9024390 0.1868110 0.1643389 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= 215 215 215 215 215 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 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= 9722 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.41D-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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.907191760884 -730.013223191851 -0.106031430967 -730.183175977724 -0.169952785873 -730.185137320720 -0.001961342997 -730.192843378909 -0.007706058188 -730.193443182902 -0.000599803994 -730.193467275315 -0.000024092412 -730.193475048904 -0.000007773589 -730.193500711659 -0.000025662755 -730.193500844101 -0.000000132442 -730.193500870632 -0.000000026531 -730.193500983181 -0.000000112549 -730.193500996528 -0.000000013347 -730.193500997026 -0.000000000497 -730.193500997126 -0.000000000100 -730.193500997123 0.000000000003 -730.193500997 16 7.267666541374e+02 -4.180582810966e+03 1.481072038305e+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= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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. 1.22955677e+00 5.43567079e-01 4.83512404e-02 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 7 7 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 -0.004328389 0.007644188 0.017751873 -0.014287091 0.008168980 0.003453875 -0.001221762 -0.009747161 -0.010255849 0.000343555 -0.008420218 -0.009259255 -0.000345935 0.003622899 -0.005894073 0.003061898 -0.005144507 0.003246110 0.006019099 0.001163432 -0.001194312 0.010284073 -0.007017177 -0.008191580 0.001964234 -0.002054614 -0.008419672 0.006336426 0.011743500 -0.008526135 0.006017980 0.000962582 -0.001092112 -0.011371470 -0.012478797 0.003771345 -0.014399420 -0.006420551 0.004549194 0.013675897 -0.011469605 -0.003511805 0.007630304 -0.008857733 -0.000963596 -0.004432062 -0.019867105 0.001340264 -0.009154546 0.013541479 0.002191126 0.002822199 0.018958384 -0.000883531 -0.000617469 0.001619026 0.006007507 0.002196944 0.000049530 0.002533844 -0.000400473 0.003218610 -0.000832544 -0.001165357 0.004877277 0.002833265 -0.000320760 0.002411188 0.000119409 -0.001208545 -0.000550513 0.001568992 -0.001921845 0.001005868 -0.000007492 0.000593367 -0.000125622 0.002242999 0.000922108 -0.000045103 -0.000505220 -0.001633002 0.001209216 0.001945991 0.000903774 0.003739220 0.001344874 0.002143266 0.002213817 -0.003380612 -0.000371150 -0.000082759 0.003397506 -0.001487885 0.001749042 0.006418827 0.004018799 -0.003443642 -0.001725085 0.002824600 0.002489844 -0.000699900 -0.000848578 0.000487955 0.000103910 -0.001352906 -0.001860908 0.000376533 0.002399616 0.004182505 -0.000731361 -0.003289492 0.002527472 0.000876690 0.019867105 0.006043631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.199171528389 -730.199189438250 -0.000017909862 -730.199189357873 0.000000080377 -730.199189528504 -0.000000170631 -730.199189535853 -0.000000007349 -730.199189538758 -0.000000002904 -730.199189538859 -0.000000000102 -730.199189538873 -0.000000000014 -730.199189538898 -0.000000000025 -730.199189539 9 7.263593539606e+02 -4.161973519196e+03 1.471976503548e+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= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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 V V V V V V V V V V V V V V V V V V V V V V 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.15941 0.83086 0.82988 0.76423 0.90569 1.06359 1.03894 0.07110 0.20057 0.20420 1.15980 0.83025 0.89089 0.76177 1.13004 0.92818 0.85325 0.26944 -0.08099 0.28127 1.17434 0.81420 0.73114 0.62999 0.90155 0.81645 0.90868 0.09637 0.10652 0.16942 1.17436 0.81420 0.73208 0.62515 0.85920 0.93249 0.83020 0.06709 0.21274 0.11985 1.17429 0.81423 0.72395 0.62468 0.85095 0.92297 0.88551 0.05482 0.19266 0.15414 1.17429 0.81423 0.72404 0.62271 0.86390 0.88530 0.91002 0.08442 0.13936 0.17053 1.17430 0.81428 0.72419 0.61337 0.89775 0.87748 0.87819 0.18477 0.11829 0.11617 1.17436 0.81414 0.73287 0.63720 0.79416 0.94318 0.88313 0.02774 0.23969 0.11379 1.17424 0.81410 0.71999 0.70174 0.85918 0.93892 0.88456 0.08796 0.27171 0.14025 1.17443 0.81387 0.75878 0.39136 0.89766 0.92465 0.74424 -0.16689 -0.15496 0.16178 1.17433 0.81373 0.74978 0.49581 0.90144 0.92033 0.78943 -0.16995 -0.08476 0.18752 1.17436 0.81402 0.75020 0.55889 0.90910 0.93256 0.78202 0.09597 0.09609 0.25120 1.17439 0.81381 0.76266 0.41274 0.90710 0.88056 0.78857 0.08991 0.03047 0.20756 1.17436 0.81397 0.75110 0.56337 0.92850 0.91255 0.77634 0.17452 0.04158 0.24569 1.17443 0.81413 0.76927 0.49865 0.89177 0.93286 0.75551 0.17042 0.15162 0.21907 1.17441 0.81400 0.75626 0.54721 0.92756 0.91925 0.75947 0.17671 0.01297 0.22472 1.17441 0.81410 0.75353 0.54216 0.89901 0.94112 0.76466 0.00009 0.15536 0.22569 1.17442 0.81414 0.75546 0.53958 0.90494 0.93455 0.76360 0.04722 0.06053 0.23074 0.50975 0.31966 0.51938 0.27666 0.51749 0.26978 0.51050 0.32042 0.51383 0.29406 0.51211 0.28163 0.51209 0.28350 0.51374 0.29293 0.51552 0.26928 0.51297 0.29748 0.51252 0.28060 0.51584 0.26043 0.51426 0.26531 0.51125 0.25481 0.51442 0.25142 0.51748 0.24454 0.51683 0.24728 0.51184 0.22724 0.51604 0.25701 0.51552 0.25322 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 N N 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 -0.068455 -0.023901 -0.348656 -0.367346 -0.398201 -0.388806 -0.398797 -0.360254 -0.592643 0.455073 0.222335 -0.364396 -0.067747 -0.381993 -0.377743 -0.312553 -0.270117 -0.225165 0.170587 0.203959 0.212731 0.169080 0.192118 0.206258 0.204416 0.193330 0.215209 0.189545 0.206874 0.223729 0.220428 0.233933 0.234154 0.237985 0.235890 0.260918 0.226959 0.231259 0.00000 1.22679136e+00 5.41190969e-01 -1.46694713e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1182 1.3756 -0.0373 3.4083 -114.3194 -99.1372 -110.7545 -5.0036 0.9462 0.3686 -6.2491 8.9332 -2.6841 -5.0036 0.9462 0.3686 10.1192 -7.5529 -2.7998 -31.4668 41.4117 10.4934 -1.5224 -3.4187 -1.5846 -11.6340 -7219.7398 -1248.3999 -417.3209 -219.7781 -14.4199 -37.4842 22.6074 22.6126 3.5105 -1397.4642 -1294.5617 -317.4228 31.1696 -1.4772 -8.1641 0 -730.1991895 2.97E-9 1.349E-5 -4.6460176,6.641606,-1.9955884,-3.7200514,0.703443,0.2740423 C01 [X(C16H20N2)] 1.2267914 0.541191 -0.0146695 @ -0.000005533 0.000023503 0.000038170 -0.000000314 -0.000001419 0.000006359 -0.000008921 -0.000030464 -0.000038324 -0.000014450 -0.000029519 -0.000014728 -0.000001273 0.000013623 -0.000006873 0.000009482 0.000001746 0.000013141 0.000008303 -0.000011739 -0.000010720 0.000028045 -0.000036466 0.000000736 -0.000016176 0.000003293 -0.000033251 0.000035575 0.000001987 0.000001964 -0.000024250 -0.000002524 0.000019888 -0.000002097 -0.000014129 -0.000003593 0.000007483 0.000003784 0.000009234 0.000009614 0.000016729 -0.000013800 -0.000033348 0.000016033 -0.000029102 0.000002716 -0.000003069 -0.000015280 0.000009548 -0.000009346 -0.000014546 -0.000011276 0.000001088 0.000002273 0.000001704 0.000011101 0.000020365 0.000012183 -0.000005514 0.000009363 0.000005239 0.000015000 -0.000002955 0.000002729 0.000018807 0.000009214 -0.000001948 -0.000001016 -0.000001161 -0.000002061 -0.000005221 0.000004535 -0.000004156 0.000002350 0.000001610 -0.000001158 0.000002729 0.000007112 -0.000000337 -0.000001419 0.000007896 -0.000004741 0.000005947 0.000007785 0.000003612 0.000012236 0.000002523 0.000006092 0.000006617 -0.000008190 -0.000007581 0.000005725 0.000004887 -0.000010103 -0.000003011 0.000026388 0.000004626 -0.000007194 0.000007268 -0.000005223 -0.000008538 -0.000008744 0.000015442 -0.000004295 0.000015819 -0.000002021 -0.000007680 -0.000004051 -0.000009937 0.000008788 -0.000001174 0.000004507 0.000011479 -0.000010039 220.18459999999993 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000205502 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18870.inp" -scrdir="/scratch/" chk=000205502-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 000205502 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000174 0.000036 0.047604 0.018176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.503406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.4384489741 220 512 220 65 65 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 0 220.18459999999993 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.614377 0.000000 1.485538 7.331023 0.000000 1.487492 7.495082 2.453119 0.000000 2.499579 8.785454 1.542597 2.930981 0.000000 2.498336 8.924494 2.930612 1.541953 2.531871 0.000000 2.950286 9.529670 2.542160 2.540094 1.545757 1.545532 0.000000 1.480401 5.178766 2.472304 2.463046 3.833822 3.825551 4.362727 0.000000 2.523728 4.411643 3.158990 3.819391 4.472699 4.972789 5.368909 1.556849 0.000000 3.863116 2.895239 4.540667 4.969592 5.938730 6.280177 6.771624 2.549617 1.517432 0.000000 4.702410 2.499702 5.100805 5.770212 6.600539 7.144986 7.467489 3.337014 2.593739 1.446533 0.000000 4.717385 2.451240 5.637022 5.659560 6.932071 6.947149 7.658245 3.466470 2.534720 1.401375 2.433310 0.000000 6.037357 1.392241 6.529569 6.994811 8.034908 8.427409 8.845480 4.607272 3.900386 2.486810 1.451993 2.776909 0.000000 4.684976 3.777070 4.684577 5.773454 6.186549 7.072165 7.119731 3.522919 3.046187 2.537961 1.434743 3.777303 2.478769 0.000000 6.034661 1.346475 6.925241 6.894086 8.282436 8.252055 8.984698 4.686879 3.852121 2.458014 2.793066 1.429526 2.334492 4.224149 0.000000 7.067186 2.413565 7.378940 7.989307 8.906367 9.433067 9.726931 5.666779 5.084806 3.798496 2.492225 4.208782 1.431938 2.839797 3.632188 0.000000 5.941864 4.233723 5.807583 6.934291 7.280094 8.235056 8.185965 4.811884 4.443152 3.806768 2.463843 4.895028 2.842826 1.397233 5.026324 2.449727 0.000000 7.030255 3.700308 7.079356 7.965891 8.584688 9.351833 9.441773 5.752662 5.302402 4.305534 2.860007 5.071834 2.456728 2.455133 4.790211 1.396273 1.430917 0.000000 2.156263 7.456096 1.124100 2.748258 2.186233 3.359054 2.832272 2.787820 3.683984 4.857050 5.135373 6.056592 6.521163 4.488322 7.226762 7.194833 5.425871 6.736258 0.000000 2.119595 6.938010 1.105348 3.404311 2.177962 3.928581 3.498321 2.665682 2.775473 4.137435 4.640284 5.305483 6.092136 4.175892 6.578394 6.923869 5.313935 6.604869 1.794759 0.000000 2.112807 7.218537 3.398671 1.106120 3.929519 2.184480 3.501440 2.636707 3.940378 4.898324 5.821931 5.331212 6.909889 6.073815 6.506570 7.991893 7.265223 8.147582 3.744599 4.218122 0.000000 2.163018 7.634267 2.753078 1.123001 3.357172 2.182189 2.825443 2.788134 4.296644 5.287063 5.839376 6.086894 7.017538 5.671593 7.204297 7.857188 6.677323 7.712493 2.569730 3.755276 1.795705 0.000000 3.448558 9.397360 2.176585 3.926668 1.107133 3.501094 2.196534 4.639719 5.160999 6.584969 7.086333 7.682480 8.533746 6.478928 8.999084 9.285675 7.444519 8.816365 2.484830 2.512937 4.971274 4.164163 0.000000 2.771110 8.884371 2.167872 3.349549 1.107039 2.817842 2.181277 4.107262 4.475695 5.991338 6.826861 6.851467 8.250425 6.576657 8.253350 9.230594 7.763415 9.023827 3.094251 2.473585 4.164386 4.047941 1.787973 0.000000 2.765543 9.023639 3.343677 2.167698 2.815977 1.107204 2.181572 4.094662 4.993069 6.340714 7.373978 6.862635 8.646185 7.448873 8.216681 9.758721 8.701502 9.785543 4.045231 4.157447 2.480420 3.091349 3.839620 2.649926 0.000000 3.448342 9.622005 3.928637 2.176091 3.501456 1.107072 2.196668 4.629785 5.897374 7.110777 7.945312 7.707002 9.164277 7.888101 8.952278 10.143850 8.998234 10.072929 4.169752 4.972297 2.521842 2.481236 4.357748 3.840154 1.788088 0.000000 3.946140 10.552703 3.506082 3.504972 2.193773 2.194381 1.106378 5.397945 6.314308 7.757493 8.503449 8.600131 9.893304 8.157635 9.956506 10.793626 9.225499 10.501811 3.847427 4.343781 4.349714 3.840255 2.560075 2.503698 2.506445 2.559987 0.000000 3.381380 9.717633 2.832538 2.827826 2.181829 2.181260 1.110039 4.615191 5.769145 7.071785 7.586087 8.049414 8.936088 7.092185 9.301771 9.690316 8.023723 9.292402 2.664949 3.839601 3.839805 2.654742 2.499261 3.094182 3.094322 2.500356 1.781198 0.000000 2.166148 5.123621 2.687727 2.906253 4.170074 4.318316 4.659212 1.119632 2.201634 2.803003 3.082229 3.906034 4.328331 2.935616 4.916033 5.164586 4.062363 5.060234 2.537760 2.892685 3.224054 2.788650 4.805727 4.679888 4.814587 5.028570 5.751475 4.651643 0.000000 2.103743 5.015402 3.395937 2.536569 4.599527 3.984159 4.856473 1.106372 2.170029 2.742043 3.654321 3.251172 4.692351 4.142436 4.388941 5.833859 5.381928 6.121931 3.691497 3.719256 2.231801 2.888345 5.508875 4.809564 4.190826 4.612329 5.860293 5.122727 1.784858 0.000000 2.799884 4.936650 2.879353 4.244632 4.167235 5.232125 5.309340 2.194034 1.106025 2.167992 2.809505 3.351165 4.209361 2.822184 4.562565 5.215121 4.163033 5.200477 3.387418 2.153453 4.611951 4.660389 4.653298 4.190203 5.290743 6.236468 6.216190 5.682566 2.556761 3.089476 0.000000 2.698099 4.890825 3.500272 3.936269 4.541315 4.891296 5.415734 2.159749 1.104140 2.162267 3.478408 2.643239 4.639349 4.091443 4.064331 5.926371 5.483749 6.273854 4.269379 3.149745 3.923784 4.656082 5.325145 4.286564 4.667575 5.834682 6.249725 6.004660 3.091631 2.497102 1.775512 0.000000 4.636026 3.417914 5.700102 5.499882 6.833876 6.657707 7.491921 3.613734 2.746552 2.169907 3.439692 1.095621 3.871024 4.694615 2.185533 5.302517 5.897523 6.154081 6.278518 5.437993 5.055595 6.096072 7.671515 6.612805 6.417093 7.400704 8.357440 8.007173 4.311800 3.260425 3.654037 2.410795 0.000000 3.946071 4.681162 3.712788 5.100775 5.179603 6.280729 6.177889 3.037020 2.699554 2.785180 2.193087 4.168272 3.474953 1.095292 4.905972 3.934982 2.158556 3.445121 3.507104 3.167153 5.564670 5.018771 5.409651 5.610803 6.681464 7.142459 7.190715 6.154263 2.456595 3.885259 2.217145 3.752628 4.915778 0.000000 6.811237 2.077428 7.805816 7.582582 9.100069 8.899194 9.743242 5.527465 4.726598 3.447326 3.890033 2.193471 3.317646 5.320498 1.097000 4.489477 6.086317 5.741474 8.168629 7.493666 7.073132 7.953882 9.871462 8.997489 8.779889 9.552196 10.681234 10.114297 5.852122 5.091157 5.495819 4.752258 2.512752 5.992833 0.000000 8.052249 2.588319 8.435594 8.925600 9.964957 10.394897 10.755196 6.620263 6.028851 4.649808 3.467144 4.803298 2.164457 3.933706 3.929399 1.094362 3.457361 2.184453 8.258789 7.993189 8.848298 8.791023 10.367962 10.269489 10.702034 11.073129 11.826411 10.719544 6.150669 6.678955 6.226093 6.799551 5.866389 5.028968 4.581155 0.000000 6.271548 5.329036 5.895810 7.228595 7.283272 8.432731 8.198193 5.322565 5.088974 4.697836 3.455983 5.881987 3.938457 2.163780 6.102637 3.436341 1.095687 2.189798 5.371459 5.409554 7.695341 6.875743 7.294694 7.859671 8.979159 9.184462 9.205691 7.933437 4.478823 6.006628 4.646172 6.147599 6.841492 2.483882 7.170610 4.360778 0.000000 8.007824 4.577653 7.971777 8.901576 9.455340 10.276068 10.299991 6.766019 6.372107 5.401095 3.955487 6.138692 3.451386 3.441312 5.758386 2.165331 2.191175 1.095562 7.539648 7.503034 9.115198 8.568860 9.612704 9.947074 10.761752 10.969845 11.356376 10.075814 6.003470 7.142671 6.217201 7.355764 7.226727 4.340222 6.651149 2.529173 2.514360 0.000000 C16H20N2 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 0 220.18459999999993 AuxInfo=1/0/N:7,17,18,5,6,14,16,12,9,15,3,4,8,10,11,13,2,1/E:(4,5)(11,12)/CRV:2.3,3.3,6.3,7.3,8.3,10.3,14.3,15.3,16.3,17.2/rA:38NN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s10;s10;s2s11;s11;s2s12;s13;s14;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9024391 0.1868110 0.1643389 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= 9722 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.41D-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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.924764421085 -730.026209439945 -0.101445018861 -730.187340286389 -0.161130846444 -730.189235977529 -0.001895691140 -730.197981667775 -0.008745690246 -730.198863712282 -0.000882044507 -730.198942842185 -0.000079129903 -730.198954238837 -0.000011396652 -730.199174792197 -0.000220553360 -730.199174973722 -0.000000181525 -730.199175017831 -0.000000044109 -730.199175088693 -0.000000070863 -730.199175098105 -0.000000009412 -730.199175098759 -0.000000000654 -730.199175098842 -0.000000000083 -730.199175098875 -0.000000000033 -730.199175099 16 7.263593735054e+02 -4.161973425758e+03 1.471976428180e+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=300908182. 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= 1.01D-14 1.00D-09 XBig12= 4.93D+02 1.42D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.63D+02 3.41D+00. 114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.97D-01 6.36D-02. 114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.09D-04 1.19D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.66D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.35D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 8.30D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.367 -6.024 210.805 -15.062 4.815 116.162 385.155 -9.451 449.194 -48.517 19.095 197.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.200S 2017-11-15T22:12:39.000+01:00 -13.99299 -13.98837 -9.93964 -9.93392 -9.93087 -9.92380 -9.92355 -9.91763 -9.91677 -9.91316 -9.91257 -9.91196 -9.91067 -9.90559 -9.90482 -9.89167 -9.89142 -9.89042 -0.86145 -0.84185 -0.77398 -0.75062 -0.71996 -0.68250 -0.67920 -0.67624 -0.66369 -0.59813 -0.57275 -0.56905 -0.56020 -0.54139 -0.51935 -0.49050 -0.47122 -0.46824 -0.44905 -0.43563 -0.42005 -0.40744 -0.40068 -0.39831 -0.38626 -0.38073 -0.37525 -0.37222 -0.36683 -0.36132 -0.35546 -0.34037 -0.33506 -0.32573 -0.31275 -0.30961 -0.30453 -0.30186 -0.29773 -0.28161 -0.27581 -0.27186 -0.25982 -0.22995 -0.20788 -0.20004 -0.16525 -0.08273 -0.04879 -0.01914 0.03755 0.06552 0.08167 0.09011 0.10051 0.10424 0.10753 0.11583 0.11851 0.12182 0.12551 0.12874 0.13425 0.14099 0.14267 0.14837 0.15262 0.16003 0.16378 0.16618 0.17444 0.18198 0.18427 0.19459 0.19756 0.19801 0.20377 0.20527 0.21095 0.21744 0.22427 0.22617 0.23686 0.24311 0.25293 0.25422 0.26036 0.26866 0.27387 0.28410 0.29526 0.29695 0.29888 0.30467 0.30904 0.32599 0.33181 0.33741 0.34370 0.35052 0.35087 0.35424 0.36003 0.36491 0.36574 0.36882 0.37525 0.37919 0.38542 0.38954 0.40189 0.41184 0.41303 0.41948 0.42199 0.43520 0.44013 0.44278 0.45075 0.46519 0.46957 0.48224 0.49462 0.50011 0.51945 0.53216 0.54116 0.55531 0.55660 0.57190 0.59267 0.59861 0.62036 0.62962 0.64373 0.64803 0.66888 0.67849 0.71206 0.72833 0.75880 0.77885 0.79725 0.83104 0.84222 0.86098 0.87241 0.87901 0.91436 0.93308 0.94023 0.95114 0.95801 0.96320 0.97219 0.98666 1.00083 1.01153 1.01505 1.03868 1.05377 1.08653 1.10633 1.12322 1.12484 1.13702 1.14744 1.14794 1.16519 1.17551 1.19359 1.19398 1.20332 1.23395 1.27038 1.27593 1.31693 1.35748 1.39675 1.44189 1.46383 1.47021 1.49789 1.57556 22.31158 22.47770 22.48656 22.54196 22.57281 22.58529 22.58843 22.61759 22.62531 22.66535 22.67054 22.67276 22.68602 22.68918 22.74650 22.78213 31.55119 31.55402 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 N N 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 -0.068466 -0.023892 -0.348699 -0.367280 -0.398061 -0.388855 -0.398837 -0.360285 -0.592609 0.455023 0.222370 -0.364391 -0.067765 -0.381993 -0.377750 -0.312541 -0.270111 -0.225172 0.170587 0.203971 0.212728 0.169069 0.192095 0.206220 0.204426 0.193344 0.215211 0.189543 0.206872 0.223737 0.220419 0.233929 0.234160 0.237979 0.235893 0.260913 0.226955 0.231262 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 N N C C C C C C C C C C C C C C C C -0.068466 -0.023892 0.025859 0.014517 0.000254 0.008916 0.005918 0.070324 -0.138261 0.455023 0.222370 -0.130232 -0.067765 -0.144014 -0.141856 -0.051628 -0.043157 0.006090 0.00000 1.23172579e+00 5.30038596e-01 2.81126311e-03 2.35366976e+02 -6.02402092e+00 2.10805488e+02 -1.50623737e+01 4.81503869e+00 1.16162207e+02 -6.6705 -2.4986 -0.0003 0.0006 0.0007 10.2031 20.3305 39.7127 50.0942 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 19.8940 39.1003 50.0155 77.7761 124.7944 148.1924 176.2976 198.7710 235.5068 253.3481 281.0650 307.4728 360.2832 386.4852 426.2378 437.9131 444.1951 450.0364 471.2133 506.1051 513.3643 545.8055 569.3044 610.6009 656.4045 703.4694 758.2519 771.2037 786.2023 801.4104 803.2062 808.9467 851.2792 852.3632 857.6155 867.8215 882.5775 908.8002 958.1696 961.1352 966.6823 989.1681 994.8088 996.4333 1020.9578 1025.4744 1048.7478 1056.2124 1077.5893 1084.8934 1104.9560 1122.1910 1142.2655 1151.1837 1156.7039 1167.0490 1175.8651 1218.4157 1234.6011 1250.9547 1258.9414 1262.4402 1266.8727 1282.7900 1286.4390 1301.8888 1329.5169 1339.0195 1340.9550 1343.8475 1350.0984 1363.3882 1379.6243 1386.6210 1388.1119 1431.0184 1450.2252 1451.9485 1459.6601 1460.7956 1467.3907 1474.5406 1479.1593 1488.7007 1510.4402 1552.8869 1584.7989 1621.1218 2814.1714 2828.5580 2861.1796 2968.3083 2985.8460 2986.4707 2999.5691 3020.1761 3025.1235 3026.3596 3035.8373 3046.6095 3055.7261 3066.6965 3117.2851 3126.9539 3139.6696 3145.9943 3155.8358 3171.1266 3.6427 3.4813 4.3657 3.4039 3.2863 3.9439 4.3021 2.6919 1.8982 3.4845 2.6763 2.2391 3.0122 1.9154 3.5211 3.1156 3.4037 2.9010 3.1335 4.5940 5.9461 2.0874 4.8309 3.5712 3.5517 4.5627 2.7231 1.4605 1.4353 2.6261 1.5280 4.2117 1.8653 2.9796 1.4623 1.8286 1.9556 2.3300 1.3065 1.4070 1.4076 2.5520 2.1329 1.4456 2.2366 3.6208 2.1070 2.0404 2.7509 1.4329 2.1406 2.5584 1.3998 1.3055 2.2777 1.2623 1.1960 2.0015 1.5968 1.8037 1.3656 1.4173 1.2401 1.4090 1.4250 1.4627 1.2794 2.8341 1.4465 1.4539 1.4833 1.4051 2.1727 2.6147 1.4099 2.7693 1.0915 2.7319 1.0871 1.0886 1.0879 1.0974 1.1049 1.1181 3.5421 6.7610 6.7143 6.4187 1.0712 1.0702 1.0697 1.0626 1.0617 1.0613 1.0628 1.0874 1.0851 1.0893 1.0949 1.1034 1.1037 1.1011 1.0884 1.0850 1.0897 1.0958 1.0957 1.0992 0.0008 0.0031 0.0064 0.0121 0.0302 0.0510 0.0788 0.0627 0.0620 0.1318 0.1246 0.1247 0.2304 0.1686 0.3769 0.3520 0.3957 0.3462 0.4099 0.6933 0.9233 0.3664 0.9225 0.7845 0.9016 1.3303 0.9225 0.5118 0.5227 0.9937 0.5808 1.6239 0.7964 1.2754 0.6337 0.8114 0.8975 1.1338 0.7067 0.7658 0.7750 1.4712 1.2437 0.8457 1.3736 2.2434 1.3654 1.3411 1.8821 0.9936 1.5398 1.8982 1.0761 1.0194 1.7955 1.0130 0.9743 1.7507 1.4340 1.6630 1.2752 1.3309 1.1727 1.3661 1.3894 1.4607 1.3324 2.9939 1.5325 1.5470 1.5930 1.5389 2.4366 2.9620 1.6007 3.3412 1.3526 3.3933 1.3647 1.3686 1.3802 1.4058 1.4243 1.4600 4.7613 9.6059 9.9357 9.9387 4.9985 5.0447 5.1593 5.5162 5.5766 5.5770 5.6340 5.8440 5.8504 5.8780 5.9456 6.0343 6.0717 6.1011 6.2313 6.2508 6.3289 6.3902 6.4294 6.5128 0.2768 0.0367 0.3838 0.2744 0.3826 0.0730 5.4327 1.8092 0.7720 0.1563 0.8338 3.9935 0.4529 4.5071 4.4944 8.6165 3.6864 0.1720 0.2417 1.9266 1.0693 0.6742 5.4578 2.8282 1.2401 0.3959 24.5395 49.0231 6.6618 6.6878 0.8321 0.3183 14.5177 9.9356 10.3249 13.7981 6.5174 3.1102 3.2645 0.3041 1.6851 8.4796 7.5735 3.2318 6.4668 20.8195 8.7312 10.9190 8.6423 11.3147 55.3466 5.0929 2.6749 7.4731 37.7186 3.3316 2.4320 1.6904 7.2268 9.3260 3.2621 1.4441 5.8195 2.3841 2.8579 12.8556 10.0700 21.6235 8.4570 6.6812 1.1843 6.0339 8.7344 11.7371 1.5089 11.9447 7.3908 2.0929 14.4755 2.9108 11.2315 4.2684 1.6202 15.1424 28.5221 16.6020 38.5992 3.9135 50.8793 101.3113 119.2238 37.1577 34.1480 37.6461 14.4044 6.9004 88.7913 50.0687 41.7355 19.3405 90.3502 24.6307 20.5551 0.1517 16.2154 32.6478 25.1205 20.1646 7 7 6 6 6 6 6 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