Gaussian 09 GINC-KIMIK2023 CBGUSER 000201803 EM64L-G09RevD.01 8-Nov-2017 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 320.21429999999975 0 1 AuxInfo=1/0/N:15,20,21,23,24,19,7,8,9,10,14,11,22,12,16,25,18,17,13,5,6,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:45O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s1s6;s12;s12;s13;s2s14;s3s17;s15s18;s16;s16;s2s3;s20;s21;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s19;s20;s21;s22;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8097.inp" -scrdir="/scratch/" chk=000201803.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 000201803 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 13 17 22 18 22 25 45 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 34 35 14 15 16 17 36 19 37 20 21 18 19 38 23 39 24 40 41 42 25 43 25 44 1.2212 1.3895 1.4655 1.3904 1.4651 1.3709 0.9898 1.5006 1.5008 1.5017 1.4907 1.4849 1.411 1.5413 1.1134 1.1111 1.545 1.1107 1.1116 1.1155 1.1133 1.1161 1.1099 1.5111 1.1169 1.1129 1.4208 1.3956 1.4951 1.3743 1.0891 1.415 1.0892 1.4009 1.4061 1.4276 1.3756 1.0857 1.3961 1.0923 1.3904 1.0927 1.0978 1.0977 1.4031 1.0848 1.4074 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 18 25 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 5 5 5 12 12 34 11 11 14 1 1 6 12 12 17 12 12 19 13 13 20 2 2 14 3 3 17 15 15 18 16 16 23 16 16 24 2 2 2 3 3 41 20 20 25 21 21 25 4 4 23 2 3 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 22 22 45 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 14 15 15 6 16 16 17 36 36 19 37 37 20 21 21 14 18 18 17 19 19 18 38 38 23 39 39 24 40 40 3 41 42 41 42 42 25 43 43 25 44 44 23 24 24 106.0624 105.9692 112.3806 110.423 110.9542 110.1011 112.0802 117.956 122.403 109.5807 107.9191 113.1653 109.1512 110.0083 106.898 109.0456 113.2501 108.1922 110.042 109.0397 107.1697 111.5862 109.4492 107.6403 110.0043 110.3672 107.6857 111.2751 107.5633 111.082 109.673 109.9576 107.1677 110.5316 107.8638 112.9118 108.1211 110.837 106.3319 118.7527 119.7686 121.4598 120.0296 122.5938 117.1843 116.1391 120.9005 122.9526 122.0818 120.0709 117.8473 118.8802 120.5187 120.4974 127.9252 109.8427 122.2321 109.9491 128.0909 121.9599 116.1265 121.5418 122.3315 120.2906 119.8457 119.8625 120.2742 119.713 120.0121 108.1766 107.8614 107.8572 107.8955 107.8918 116.8852 118.2054 120.5596 121.2297 118.2758 122.0153 119.706 122.5012 115.0608 122.4378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 22 22 17 17 17 22 22 18 18 18 45 45 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 34 34 35 35 11 11 15 15 11 11 14 14 1 1 6 6 12 12 36 36 12 12 37 37 13 13 21 21 13 13 20 20 2 2 14 14 3 3 17 17 16 16 39 39 16 16 40 40 20 20 43 43 21 21 44 44 2 2 2 2 2 3 3 3 3 3 4 4 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 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 17 17 22 22 22 18 18 22 22 22 25 25 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 18 3 41 42 17 19 2 41 42 23 24 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 1 16 1 16 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 14 15 14 15 14 15 17 36 17 36 19 37 19 37 20 21 20 21 2 18 2 18 18 38 18 38 23 39 23 39 24 40 24 40 3 19 3 19 15 38 15 38 25 43 25 43 25 44 25 44 4 24 4 24 4 23 4 23 -179.9619 -0.0121 0.0656 -116.3963 116.5209 0.0878 -179.8025 -0.0945 116.3453 -116.5274 1.7707 -178.3829 -59.4827 -178.2314 63.6928 178.1536 59.4049 -58.6709 60.1661 -62.7165 178.6378 -176.971 60.1464 -58.4993 -66.8234 175.165 57.9732 170.6261 52.6145 -64.5774 -53.7967 -175.7933 67.4395 96.6584 -25.3382 -142.1055 54.6196 -65.525 177.4853 -94.3236 145.5319 28.5422 9.8182 -175.0899 157.0523 -27.8557 55.6628 177.3388 -63.9748 173.6465 -64.6775 54.0089 -69.358 52.318 171.0044 -57.3287 61.5604 179.1621 67.4537 -173.6572 -56.0554 -175.268 -56.3789 61.2228 -48.5899 132.9687 69.264 -109.1774 -174.5594 6.9992 -178.2624 2.7249 0.1516 -178.8612 178.0909 -1.8992 -0.3072 179.7027 -60.4737 115.842 124.5702 -59.1141 -179.9631 0.0927 -0.9726 179.0832 0.1978 -179.8884 -179.8118 0.1019 178.0088 -1.6056 1.6923 -177.9221 -177.6575 2.0548 -1.4017 178.3106 -0.0492 179.849 179.904 -0.1977 179.9261 0.0131 0.0476 -179.8654 -1.0338 179.7895 178.5806 -0.5961 0.4677 179.8474 -179.2438 0.1359 179.941 0.1058 -0.8881 179.2767 -179.6708 0.1757 0.9348 -179.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14226 LenP2D= 44412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.01D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00473 0.00501 0.00583 0.00710 0.00770 0.01002 0.01241 0.01486 0.01739 0.01760 0.01807 0.01955 0.02005 0.02023 0.02032 0.02040 0.02043 0.02075 0.02079 0.02088 0.02103 0.02116 0.02139 0.02152 0.02156 0.02199 0.02246 0.02618 0.02791 0.04070 0.04436 0.04611 0.04757 0.04904 0.05339 0.05578 0.05995 0.06145 0.06394 0.07309 0.07828 0.08683 0.08892 0.08945 0.08986 0.09200 0.09871 0.10017 0.10099 0.11580 0.11837 0.12509 0.13367 0.15217 0.15468 0.15820 0.15982 0.16000 0.16001 0.16011 0.16038 0.16124 0.16573 0.18313 0.21422 0.21931 0.22370 0.22543 0.22694 0.23002 0.23466 0.23830 0.24374 0.24460 0.24639 0.24956 0.25006 0.25097 0.26875 0.27091 0.28296 0.29993 0.30695 0.31721 0.31777 0.31923 0.32011 0.32155 0.32249 0.32279 0.32405 0.32439 0.32486 0.32528 0.32679 0.32884 0.33238 0.33580 0.33650 0.33926 0.34224 0.34505 0.34552 0.34912 0.34938 0.35076 0.35329 0.35489 0.35680 0.37326 0.38270 0.40513 0.40542 0.41616 0.42155 0.43589 0.44881 0.44963 0.45293 0.45667 0.46058 0.47404 0.48180 0.48401 0.49654 0.50227 0.51442 0.87688 RFO step: Lambda=-9.29227999D-08. 1 2 3 0.00194027 0.00000287 0.00000000 0.00000195 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.41261 2.68223 2.81029 2.68016 2.81218 2.65219 1.86987 2.80807 2.79795 2.80179 2.79895 2.79515 2.64081 2.90807 2.08664 2.11455 2.92025 2.11841 2.09091 2.08139 2.09292 2.09475 2.07893 2.88319 2.09627 2.11592 2.69641 2.67505 2.84656 2.63383 2.06545 2.69041 2.07125 2.67921 2.68625 2.66802 2.63709 2.06509 2.66061 2.06845 2.65955 2.07042 2.08599 2.08621 2.67882 2.07457 2.67265 2.06686 1.84416 1.84141 1.93762 1.93101 1.97170 1.96470 1.97908 2.07573 2.19958 1.92301 1.89716 1.94277 1.90986 1.90692 1.88348 1.93296 1.95197 1.90093 1.89558 1.89891 1.88214 1.94001 1.88049 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-0.00003 -0.00006 -0.00008 -0.00006 -0.00004 -0.00012 -0.00010 -0.00003 0.00020 -0.00001 0.00022 0.00006 -0.00017 0.00004 -0.00019 2.41267 2.68236 2.81032 2.68030 2.81218 2.65234 1.86988 2.80813 2.79801 2.80185 2.79907 2.79514 2.64056 2.90805 2.08665 2.11452 2.92019 2.11836 2.09092 2.08142 2.09291 2.09477 2.07895 2.88320 2.09630 2.11589 2.69633 2.67515 2.84664 2.63388 2.06545 2.69034 2.07126 2.67901 2.68633 2.66792 2.63715 2.06508 2.66073 2.06845 2.65957 2.07041 2.08586 2.08631 2.67875 2.07455 2.67264 2.06684 1.84409 1.84134 1.93752 1.93107 1.97171 1.96472 1.97920 2.07593 2.19985 1.92306 1.89718 1.94280 1.90989 1.90678 1.88349 1.93287 1.95201 1.90091 1.89561 1.89894 1.88217 1.93996 1.88042 1.89376 1.92829 1.90485 1.91613 1.92778 1.90922 1.91885 1.89897 1.90849 1.90020 1.97314 1.86402 1.95569 1.90624 1.90236 1.85804 2.08497 2.09964 2.09772 2.11694 2.09402 2.07157 2.04633 2.09604 2.14069 2.12866 2.08159 2.07293 2.05592 2.15113 2.07036 2.22382 1.92569 2.13367 1.93100 2.22974 2.12242 2.03752 2.12576 2.11988 2.11174 2.06827 2.10298 2.11200 2.09251 2.07795 1.88256 1.90288 1.90251 1.90185 1.90219 1.96992 2.08500 2.09638 2.10172 2.08504 2.12128 2.07679 2.14385 2.03762 2.10165 -3.13442 0.00824 -0.01313 -2.07590 2.04986 -0.00825 3.14155 0.01311 2.07656 -2.05007 0.01724 -3.11274 -1.02336 -3.11612 1.09485 3.03907 0.94632 -1.12590 1.02848 -1.08855 3.11606 -3.03012 1.13604 -0.94254 -1.19904 2.98721 0.95902 2.88126 0.78432 -1.24386 -0.93058 -3.04556 1.16406 1.97335 -0.14163 -2.21519 0.92348 -1.16625 3.03118 -1.96047 2.23298 0.14723 -0.10907 2.99365 2.76202 -0.41844 0.96230 3.04896 -1.12575 3.04734 -1.14918 0.95929 -1.17724 0.90942 3.01790 -0.96348 1.13241 -3.07735 1.18649 -3.00079 -0.92738 -3.05225 -0.95635 1.11706 -0.70699 2.47882 1.36563 -1.73175 -2.89412 0.29168 -3.09315 0.06533 0.00429 -3.12043 3.08784 -0.05506 -0.00922 3.13107 -0.63389 2.39068 2.54605 -0.71257 -3.13700 0.00341 -0.01275 3.12766 0.00604 3.14034 -3.13425 0.00004 3.06606 -0.05431 0.03594 -3.08444 -3.04365 0.05681 -0.02000 3.08046 0.00002 3.13399 -3.14057 -0.00660 3.13431 -0.00001 0.00174 -3.13258 -0.02382 3.13124 3.09613 -0.03199 -0.00776 3.12137 -3.10856 0.02057 -3.13434 -0.00477 -0.00625 3.12331 -3.13255 0.02036 0.02119 -3.10909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.008083 0.001939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.164066e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 13 17 22 18 22 25 45 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 34 35 14 15 16 17 36 19 37 20 21 18 19 38 23 39 24 40 41 42 25 43 25 44 1.2767 1.4194 1.4871 1.4183 1.4881 1.4035 0.9895 1.486 1.4806 1.4826 1.4811 1.4791 1.3975 1.5389 1.1042 1.119 1.5453 1.121 1.1065 1.1014 1.1075 1.1085 1.1001 1.5257 1.1093 1.1197 1.4269 1.4156 1.5063 1.3938 1.093 1.4237 1.0961 1.4178 1.4215 1.4119 1.3955 1.0928 1.4079 1.0946 1.4074 1.0956 1.1039 1.104 1.4176 1.0978 1.4143 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 18 25 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 5 5 5 12 12 34 11 11 14 1 1 6 12 12 17 12 12 19 13 13 20 2 2 14 3 3 17 15 15 18 16 16 23 16 16 24 2 2 2 3 3 41 20 20 25 21 21 25 4 4 23 2 3 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 22 22 45 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 14 15 15 6 16 16 17 36 36 19 37 37 20 21 21 14 18 18 17 19 19 18 38 38 23 39 39 24 40 40 3 41 42 41 42 42 25 43 43 25 44 44 23 24 24 105.6627 105.5048 111.0175 110.6385 112.9702 112.5692 113.3927 118.9308 126.0265 110.1804 108.6993 111.3122 109.4267 109.2586 107.9155 110.7505 111.8399 108.9153 108.609 108.7998 107.8387 111.1546 107.7442 108.4998 110.4789 109.14 109.7876 110.4571 109.3883 109.9445 108.8016 109.3456 108.8729 113.0524 106.7969 112.0539 109.2211 108.9951 106.4611 119.4539 120.3076 120.1899 121.2924 119.9824 118.6871 117.2477 120.0933 122.6515 121.963 119.27 118.767 117.7706 123.2798 118.6197 127.4181 110.3326 122.2493 110.6372 127.7571 121.6043 116.7434 121.7929 121.4623 120.9969 118.4874 120.5046 121.0079 119.8956 119.0552 107.8603 109.0306 109.0076 108.9695 108.9877 112.8635 119.461 120.1174 120.4171 119.4693 121.5418 118.9852 122.8362 116.7481 120.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 22 22 17 17 17 22 22 18 18 18 45 45 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 34 34 35 35 11 11 15 15 11 11 14 14 1 1 6 6 12 12 36 36 12 12 37 37 13 13 21 21 13 13 20 20 2 2 14 14 3 3 17 17 16 16 39 39 16 16 40 40 20 20 43 43 21 21 44 2 2 2 2 2 3 3 3 3 3 4 4 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 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 17 17 22 22 22 18 18 22 22 22 25 25 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 18 3 41 42 17 19 2 41 42 23 24 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 1 16 1 16 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 14 15 14 15 14 15 17 36 17 36 19 37 19 37 20 21 20 21 2 18 2 18 18 38 18 38 23 39 23 39 24 40 24 40 3 19 3 19 15 38 15 38 25 43 25 43 25 44 25 44 4 24 4 24 4 23 4 -179.7147 0.309 -0.49 -118.6811 117.71 -0.3059 180.1234 0.4882 118.7185 -117.7246 0.9774 -178.344 -58.6372 -178.5382 62.7345 174.128 54.227 -64.5003 58.9213 -62.3757 178.5331 -173.6233 65.0797 -54.0115 -68.6858 171.1694 54.9602 165.1043 44.9596 -71.2496 -53.3249 -174.5033 66.6885 112.9183 -8.2601 -127.0683 52.9054 -66.8267 173.6683 -112.1821 128.0858 8.5808 -6.2287 171.5274 158.1148 -24.1291 55.1503 174.7115 -64.4824 174.6102 -65.8286 54.9775 -67.4372 52.1239 172.9301 -55.196 64.8892 -176.3155 67.9885 -171.9263 -53.131 -174.8771 -54.7919 64.0034 -40.5927 141.9386 78.156 -99.3127 -165.9065 16.6248 -177.2318 3.7405 0.24 -178.7877 176.925 -3.1521 -0.525 179.3979 -36.1984 137.1047 146.0153 -40.6816 -179.7745 0.1993 -0.7736 179.2001 0.3474 179.9344 -179.5759 0.0111 175.6947 -3.0927 2.0713 -176.7161 -174.4097 3.2305 -1.1603 176.4799 -0.0017 179.5998 -179.9795 -0.378 179.6252 0.0367 0.0968 -179.4916 -1.3642 179.4086 177.3988 -1.8284 -0.441 178.8437 -178.1007 1.1841 -179.5823 -0.2849 -0.3575 178.9399 -179.485 1.1761 1.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:15,20,21,23,24,19,7,8,9,10,14,11,22,12,16,25,18,17,13,5,6,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:45O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s1s6;s12;s12;s13;s2s14;s3s17;s15s18;s16;s16;s2s3;s20;s21;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s19;s20;s21;s22;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.968481 0.000000 9.762055 2.373566 0.000000 6.351649 13.502118 14.723089 0.000000 4.570610 5.281156 6.323104 8.415676 0.000000 2.281858 7.467336 8.667662 6.419239 2.903609 0.000000 3.588671 5.586516 6.373703 8.536180 1.500585 2.507632 0.000000 4.281751 6.646841 7.773395 7.043353 1.500832 2.501357 2.464955 0.000000 2.740768 6.322068 7.406090 7.883963 2.485449 1.490694 1.541267 2.910061 0.000000 3.615424 7.262926 8.632272 6.248060 2.480465 1.484931 2.908749 1.544963 2.468070 0.000000 5.708358 4.999725 5.646000 9.371297 1.501694 4.314629 2.473577 2.461044 3.830125 3.819756 0.000000 6.546216 3.710952 4.136264 10.773355 2.475966 5.240165 3.000293 3.796656 4.370887 4.946780 1.511141 0.000000 1.221183 8.712509 9.719326 5.629329 3.991554 1.411009 3.378705 3.405824 2.487010 2.538018 5.235205 6.241633 0.000000 7.061692 2.483296 3.611282 11.298673 2.935529 5.505130 3.507152 4.302055 4.540285 5.168606 2.523475 1.420831 6.697067 0.000000 7.179892 4.127813 3.708269 11.676663 3.636576 6.230210 3.808745 4.895261 5.273684 6.103582 2.515054 1.395617 7.059634 2.456888 0.000000 2.386115 9.877740 10.969149 4.134989 4.904583 2.480672 4.624180 3.904426 3.846057 2.956857 6.074705 7.271055 1.495077 7.763585 8.138071 0.000000 8.080094 1.389451 2.307703 12.627596 4.244425 6.669375 4.564707 5.655616 5.546484 6.463802 3.758336 2.372363 7.839189 1.374340 2.755015 8.993953 0.000000 8.614936 2.305438 1.390390 13.422926 5.028108 7.491362 5.147028 6.461536 6.301215 7.407109 4.273070 2.762513 8.520840 2.453471 2.368309 9.724527 1.427552 0.000000 8.236439 3.608879 2.487063 13.017791 4.824606 7.334000 4.867014 6.181752 6.216454 7.288995 3.833622 2.459198 8.205313 2.888726 1.414985 9.372707 2.451382 1.375642 0.000000 3.053792 10.682782 11.579176 3.678688 5.507520 3.572015 5.272662 4.411226 4.817919 3.874672 6.430755 7.728047 2.494223 8.426521 8.452897 1.400949 9.677048 10.278066 9.755420 0.000000 3.439678 10.397690 11.726158 3.617726 5.646725 3.102490 5.529117 4.577957 4.537940 3.321699 6.925171 8.104212 2.519377 8.408255 9.107112 1.406051 9.647664 10.523551 10.312737 2.437003 0.000000 9.981147 1.465542 1.465069 14.796281 6.470955 8.674851 6.620262 7.893601 7.434094 8.576323 6.029126 4.592922 9.847581 3.630425 4.587175 11.079070 2.281494 2.280452 3.631368 11.833499 11.678789 0.000000 4.375422 11.870881 12.831954 2.432073 6.648275 4.773610 6.577043 5.397995 6.114615 4.840488 7.517874 8.890509 3.783468 9.583739 9.644054 2.425854 10.874892 11.512336 10.982245 1.396097 2.818923 13.063246 0.000000 4.650035 11.610195 12.963737 2.344083 6.763934 4.425909 6.783518 5.536395 5.890082 4.404559 7.948662 9.221434 3.795570 9.566008 10.226623 2.425129 10.846567 11.732185 11.483285 2.818135 1.390377 12.919414 2.463281 0.000000 5.001219 12.276431 13.456069 1.370906 7.181462 5.090302 7.211440 5.870576 6.540289 5.035778 8.190783 9.554569 4.260320 10.082481 10.447161 2.766068 11.391396 12.166027 11.767243 2.401928 2.401649 13.545853 1.403059 1.407411 0.000000 4.368675 4.774032 5.412387 9.630705 2.125904 3.457210 1.113387 3.417765 2.177397 3.895459 2.691083 2.603350 4.338040 2.959510 3.249760 5.665128 3.775041 4.260811 4.075434 6.335528 6.538414 5.689283 7.661272 7.828282 8.298112 0.000000 3.275623 6.400356 6.869971 8.330730 2.190420 2.844499 1.111058 2.794020 2.186732 3.378273 2.764878 3.430987 3.267002 4.260677 3.925510 4.464713 5.263885 5.607956 5.065288 4.851860 5.583804 7.312402 6.183418 6.775838 7.005765 1.786958 0.000000 4.060993 7.419817 8.288376 6.642340 2.191371 2.823030 2.787316 1.110669 3.359943 2.190122 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7.695635 9.038154 6.788564 5.358706 10.173189 4.353851 5.343449 11.473194 3.049554 3.046981 4.353385 12.627289 11.759839 1.103856 13.892960 13.106530 14.109522 6.131460 7.867071 9.233130 8.705174 8.029421 7.099852 8.612755 10.112155 7.261230 7.462453 4.834238 6.358296 4.820610 12.597012 11.029917 0.000000 11.102781 2.121268 2.121884 15.743059 7.284569 9.507546 7.635317 8.587371 8.379459 9.273109 6.760615 5.349204 10.800375 4.344574 5.337278 11.986192 3.042423 3.040085 4.347737 13.164957 12.165125 1.103975 14.362071 13.449900 14.489303 6.816047 8.433004 9.356113 8.557461 8.912840 7.783361 8.789149 10.283740 6.963899 7.501889 4.830638 6.354695 4.818788 13.210907 11.406176 1.839626 0.000000 4.948287 13.203280 14.413421 2.744283 8.131294 5.841466 7.841980 7.007213 7.126389 6.180829 9.181046 10.513450 4.679758 11.036662 11.411902 3.452116 12.342348 13.114570 12.717550 2.176834 3.922180 14.490236 1.097816 3.453328 2.188724 8.856386 7.417013 6.467172 7.548188 7.077759 7.860774 6.968356 5.398448 9.401480 8.984739 10.522149 11.200490 13.463542 2.514593 5.017093 14.785086 15.272949 0.000000 5.732890 11.701345 13.485760 2.593092 7.429792 5.174919 7.591605 6.269581 6.557806 4.939896 8.710676 9.901116 4.759024 9.919039 11.157570 3.460956 11.195444 12.318642 12.337466 3.919252 2.188020 13.152889 3.440011 1.093734 2.166954 8.564684 7.785944 6.418892 6.454945 6.930855 6.704439 5.033663 4.098297 8.681116 9.042677 9.064558 11.318956 13.303640 5.012776 2.511826 13.474469 13.745826 4.345385 0.000000 6.736299 14.358990 15.817996 0.989493 9.441488 7.141131 9.395222 8.173003 8.557490 7.171187 10.550980 11.913647 6.187566 12.281906 12.957632 4.713418 13.618209 14.537652 14.265948 3.936832 4.418451 15.738894 2.541201 3.242827 1.986203 10.442835 9.168082 7.828072 8.479510 8.670959 9.081830 7.713057 6.215831 10.588256 10.521757 11.616682 12.840548 15.095872 4.672045 5.370190 16.072056 16.427655 2.385439 3.565693 0.000000 0.7615939 0.0653342 0.0648023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 266 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 13999 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.32D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 263 263 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.52965035502 -1144.50706374168 0.022586613346 -1144.76174704139 -0.254683299716 -1144.80965691602 -0.047909874625 -1144.90176459745 -0.092107681434 -1144.90725700670 -0.005492409251 -1144.90838274848 -0.001125741776 -1144.90860114212 -0.000218393644 -1144.90861338166 -0.000012239537 -1144.90862594302 -0.000012561356 -1144.90862589616 0.000000046855 -1144.90862646606 -0.000000569897 -1144.90862686529 -0.000000399235 -1144.90862689133 -0.000000026039 -1144.90862689490 -0.000000003568 -1144.90862689504 -0.000000000141 -1144.90862689515 -0.000000000113 -1144.90862689512 0.000000000030 -1144.90862690 18 1.140245491778e+03 -6.775243358759e+03 2.438345042276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66653527e-01 1.28529502e+00 -6.57136975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002806315 -0.020112811 0.070462975 0.001446774 -0.009911828 -0.013463669 -0.014268997 0.000473439 0.008749987 0.025238604 0.011648848 -0.007653343 0.006717056 0.014781949 0.008180996 -0.002376530 0.011579728 -0.000382021 -0.006582883 -0.006580971 -0.007928555 -0.007525803 -0.009249817 -0.009391029 0.001897768 -0.011654320 0.002014479 0.003583395 -0.003316733 -0.008498423 0.002190069 -0.003958780 -0.011678830 0.009710901 0.003802840 -0.001635637 -0.005542640 0.008866093 -0.058190684 0.006662072 0.002071848 -0.002207665 -0.002903096 0.004888236 0.007457705 -0.009835218 -0.002546021 0.001908236 -0.006918149 0.008579781 0.014970602 0.011393326 -0.004487200 -0.012441332 0.000099021 0.005084951 0.005928286 -0.003957131 0.003901292 0.007639529 -0.005573906 -0.006090592 -0.004861967 -0.005265834 -0.004068933 -0.002088865 -0.000688633 -0.001953183 -0.000131764 0.002362353 -0.000333652 -0.000111178 -0.002087407 -0.003156046 -0.002592965 0.004817060 0.001504248 -0.001563254 0.003086975 0.003737810 0.000859779 0.001483162 0.001186687 0.005373098 -0.000054195 -0.001894942 0.002123688 0.002027765 0.006206501 -0.006734830 0.000054032 0.004540950 0.001982442 -0.000129617 0.004944636 0.003557424 -0.003869560 -0.002596064 0.004178142 0.003777020 -0.003429585 0.002642757 0.000767069 -0.000394062 0.003135574 0.001630090 -0.000654685 -0.001105865 0.003411633 0.002759011 0.001871543 -0.003281829 0.001003985 0.003340357 -0.001533023 -0.000055634 0.001426999 -0.001316657 -0.001297751 -0.000865903 -0.006281342 -0.004018845 -0.002679244 -0.005842019 -0.005062295 -0.001898466 0.003856250 0.006724659 0.003052265 0.002789020 -0.000577977 -0.002094066 -0.000360628 -0.000884765 -0.000657309 0.070462975 0.009976966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.92415642646 -1144.92420663794 -0.000050211479 -1144.92420607369 0.000000564255 -1144.92420695354 -0.000000879855 -1144.92420705796 -0.000000104424 -1144.92420710433 -0.000000046368 -1144.92420710545 -0.000000001113 -1144.92420710551 -0.000000000063 -1144.92420710555 -0.000000000044 -1144.92420711 9 1.139468342474e+03 -6.711839399705e+03 2.407078424642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811132 -18.810794 -18.802636 -18.722505 -14.027604 -13.999422 -10.018432 -9.993130 -9.979221 -9.970152 -9.969716 -9.938716 -9.931326 -9.930604 -9.924332 -9.920914 -9.919176 -9.918306 -9.918103 -9.918020 -9.916286 -9.915938 -9.912728 -9.910028 -9.909352 -1.028010 -0.980572 -0.944983 -0.936335 -0.868406 -0.833005 -0.788088 -0.785324 -0.712094 -0.705415 -0.692009 -0.689256 -0.687758 -0.662288 -0.628301 -0.600142 -0.593325 -0.579508 -0.565914 -0.561601 -0.548052 -0.533054 -0.502596 -0.491044 -0.476604 -0.469852 -0.461502 -0.461147 -0.449273 -0.430651 -0.427610 -0.422169 -0.419065 -0.411388 -0.403424 -0.398451 -0.391338 -0.385947 -0.380189 -0.373863 -0.367471 -0.364360 -0.361638 -0.353810 -0.345967 -0.338658 -0.334337 -0.327693 -0.323797 -0.320537 -0.317377 -0.315413 -0.311444 -0.308480 -0.303982 -0.301448 -0.288602 -0.271076 -0.237760 -0.220945 -0.211791 -0.202025 -0.190677 -0.183843 -0.175345 -0.059328 -0.047708 -0.040854 -0.030117 0.007129 0.025003 0.025384 0.050583 0.069115 0.074045 0.077451 0.081669 0.091499 0.095956 0.099790 0.101037 0.105741 0.111113 0.119525 0.124481 0.127136 0.133585 0.139667 0.143586 0.147576 0.150278 0.155006 0.156526 0.162261 0.166856 0.169321 0.170954 0.177195 0.180072 0.183935 0.189328 0.194144 0.203480 0.205601 0.211948 0.214694 0.218869 0.226981 0.233916 0.243365 0.244913 0.245593 0.258649 0.264450 0.273059 0.276123 0.276684 0.289095 0.289224 0.294163 0.300437 0.303784 0.308293 0.316521 0.322479 0.328352 0.331761 0.335098 0.342442 0.343990 0.349441 0.355740 0.356490 0.362961 0.364968 0.369087 0.379521 0.382058 0.386305 0.391360 0.392956 0.398586 0.408481 0.410750 0.412026 0.416592 0.420287 0.425412 0.431979 0.434809 0.449996 0.453173 0.455666 0.466940 0.475659 0.481110 0.493346 0.498233 0.500859 0.510510 0.521482 0.531903 0.545898 0.549004 0.550080 0.582999 0.592419 0.613463 0.615215 0.618285 0.634145 0.644752 0.652794 0.656202 0.668678 0.687150 0.700306 0.705353 0.718284 0.743702 0.745072 0.752722 0.755737 0.777964 0.793378 0.803085 0.810635 0.816540 0.826976 0.834546 0.850495 0.861680 0.886046 0.893797 0.902233 0.906649 0.918542 0.921431 0.927947 0.944356 0.958643 0.963434 0.969446 0.980965 0.992842 1.001097 1.017170 1.032392 1.036377 1.039494 1.044195 1.053585 1.071525 1.080419 1.083796 1.090290 1.117823 1.138320 1.159288 1.168904 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1.17861 0.25934 0.47069 0.40586 1.15941 0.83087 0.83074 0.75729 0.91975 1.03034 1.05906 0.09110 0.21077 0.20739 1.15922 0.83108 0.81991 0.70123 0.96278 1.09488 1.01327 0.10457 0.32374 0.13059 1.17432 0.81418 0.73126 0.63263 0.93313 0.87829 0.82650 0.13695 0.12101 0.10834 1.17433 0.81417 0.73156 0.62937 0.82135 0.88238 0.92929 0.05425 0.12136 0.19088 1.17428 0.81419 0.73147 0.64196 0.79709 0.89425 0.95744 0.05741 0.13337 0.20287 1.17430 0.81415 0.73096 0.65683 0.94593 0.86797 0.82878 0.13861 0.12794 0.11637 1.17431 0.81412 0.72917 0.68391 0.83520 0.85784 0.95025 0.05471 0.13895 0.25453 1.17439 0.81400 0.75346 0.40088 0.88982 0.85655 0.83597 -0.11631 -0.08352 -0.03500 1.17452 0.81401 0.78757 0.26019 0.88175 0.76430 0.84542 0.09712 0.18085 0.06063 1.17430 0.81403 0.74329 0.57015 0.90478 0.87577 0.86157 0.11855 0.18794 0.23699 1.17437 0.81410 0.74716 0.56375 0.89203 0.87504 0.84859 0.11132 0.22570 0.20487 1.17432 0.81396 0.75070 0.44760 0.88690 0.82668 0.90083 -0.02808 0.12954 -0.16469 1.17439 0.81391 0.77125 0.32215 0.94979 0.78055 0.83172 -0.04742 0.08135 0.11711 1.17438 0.81395 0.77184 0.32803 0.76401 0.89431 0.90463 0.04106 0.04066 0.10903 1.17433 0.81415 0.74663 0.53512 0.91967 0.85848 0.85481 0.11038 0.12021 0.19217 1.17441 0.81400 0.75563 0.55938 0.89060 0.77721 0.93403 0.06676 0.19572 0.18218 1.17440 0.81402 0.75281 0.54936 0.91346 0.79657 0.89866 0.08541 0.23043 0.08996 1.17462 0.81399 0.77738 0.61882 0.75617 0.87103 0.86407 0.06967 0.11578 0.14081 1.17432 0.81415 0.74407 0.53984 0.91517 0.83296 0.88834 0.16415 0.25293 0.05933 1.17433 0.81413 0.74858 0.54092 0.89843 0.81397 0.91967 0.06549 0.20872 0.18215 1.17449 0.81404 0.77849 0.31771 0.77468 0.82659 0.91786 0.00220 0.13364 -0.03432 0.51364 0.25290 0.50994 0.27818 0.50955 0.30613 0.51462 0.27063 0.50541 0.23829 0.51237 0.26213 0.51216 0.27279 0.51348 0.24182 0.51260 0.26787 0.51179 0.28799 0.50712 0.20657 0.51552 0.24708 0.51124 0.23897 0.51148 0.22180 0.51637 0.22937 0.51468 0.24900 0.51471 0.24951 0.51281 0.26396 0.51106 0.23430 0.48397 0.15903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284538 -0.270032 -0.265407 -0.428894 -0.096715 -0.141261 -0.356591 -0.348930 -0.404321 -0.401842 -0.492996 0.509748 0.133652 -0.487363 -0.456919 0.262238 0.205212 0.158083 -0.325938 -0.349939 -0.305067 -0.202335 -0.385271 -0.366388 0.294607 0.233462 0.211888 0.184316 0.214757 0.256296 0.225503 0.215047 0.244702 0.219534 0.200219 0.286314 0.237401 0.249790 0.266730 0.254266 0.236319 0.235776 0.223234 0.254646 0.357006 0.00000 -3.34276038e-02 1.04741105e+00 -6.67787697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0850 2.6623 -1.6973 3.1584 -126.7471 -140.9663 -151.7253 18.3187 2.4246 8.9249 13.0658 -1.1534 -11.9124 18.3187 2.4246 8.9249 145.9182 -21.1119 -17.8445 -32.7294 34.1933 45.2099 -27.5711 7.9238 2.6879 15.7020 -16164.2510 -1029.2560 -1042.3131 1143.5885 1012.0085 -82.0126 -44.2640 -130.3649 -8.7867 -3042.6540 -3361.5009 -341.1260 294.5283 -64.6819 -57.0999 0 -1144.9242071 6.635E-9 2.477E-5 9.7140958,-0.8575251,-8.8565707,13.6194885,1.8026344,6.6354208 C01 [X(C19H20N2O4)] -0.0334276 1.047411 -0.6677877 @ -0.000003130 -0.000015483 0.000025430 0.000003316 -0.000040910 0.000048348 0.000027455 -0.000057867 0.000032165 0.000004293 0.000011931 -0.000003631 0.000024068 -0.000021300 0.000009544 0.000054355 -0.000026627 0.000047915 0.000006757 0.000037924 -0.000006631 -0.000012764 0.000009922 0.000054529 -0.000049213 0.000012711 0.000000204 -0.000023311 -0.000005707 -0.000020852 -0.000018227 0.000027094 0.000050100 -0.000006404 -0.000029601 -0.000011660 -0.000003369 0.000026964 -0.000099495 0.000039297 0.000027520 -0.000004378 -0.000013370 -0.000011882 0.000020333 0.000023614 0.000010981 0.000071111 -0.000004949 0.000006048 -0.000031839 -0.000024208 0.000017101 -0.000012422 0.000003088 0.000023706 0.000016437 -0.000066377 -0.000017016 -0.000016447 0.000004480 0.000007279 -0.000035150 -0.000032868 -0.000014431 -0.000013686 0.000073169 0.000024402 -0.000029763 0.000006657 -0.000014487 -0.000047202 -0.000030140 0.000003799 0.000066084 0.000001466 -0.000015822 0.000007828 -0.000003987 -0.000034217 -0.000008470 -0.000004138 -0.000013079 -0.000019818 0.000001648 0.000009113 -0.000009309 0.000009521 -0.000008963 0.000006122 0.000004895 0.000001895 -0.000001242 0.000010770 0.000006087 -0.000003067 0.000013495 0.000011931 -0.000006162 0.000005427 0.000012681 -0.000013991 -0.000005934 -0.000004646 -0.000023848 -0.000015812 -0.000005196 -0.000003541 0.000006768 -0.000002914 -0.000001830 -0.000003036 -0.000013416 -0.000001151 -0.000001492 -0.000002205 -0.000003531 -0.000006252 0.000000140 0.000010870 0.000010374 0.000025693 -0.000013455 0.000011669 0.000033941 -0.000012097 -0.000010435 -0.000009282 -0.000007938 -0.000005451 0.000015457 0.000004458 -0.000001715 0.000000734 -0.000008873 320.21429999999975 AuxInfo=1/0/N:15,20,21,23,24,19,7,8,9,10,14,11,22,12,16,25,18,17,13,5,6,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:45O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s1s6;s12;s12;s13;s2s14;s3s17;s15s18;s16;s16;s2s3;s20;s21;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s19;s20;s21;s22;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000201803 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:15,20,21,23,24,19,7,8,9,10,14,11,22,12,16,25,18,17,13,5,6,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:45O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s1s6;s12;s12;s13;s2s14;s3s17;s15s18;s16;s16;s2s3;s20;s21;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s19;s20;s21;s22;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16417.inp" -scrdir="/scratch/" chk=000201803-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201803 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000070 0.090293 0.025775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.3684301718 290 680 290 90 90 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:15,20,21,23,24,19,7,8,9,10,14,11,22,12,16,25,18,17,13,5,6,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:45O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s1s6;s12;s12;s13;s2s14;s3s17;s15s18;s16;s16;s2s3;s20;s21;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s19;s20;s21;s22;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.031162 0.000000 10.139221 2.404921 0.000000 6.420455 13.677558 15.231236 0.000000 4.737207 5.340709 6.446224 8.893698 0.000000 2.331570 7.408662 8.799806 6.581557 2.887755 0.000000 3.758536 5.641033 6.592239 8.912155 1.485965 2.491402 0.000000 4.459962 6.656964 7.855355 7.626189 1.480612 2.484680 2.439523 0.000000 2.787664 6.286563 7.579420 8.017621 2.480728 1.481139 1.538887 2.892759 0.000000 3.692063 7.230650 8.721833 6.533525 2.490291 1.479130 2.908510 1.545330 2.474112 0.000000 5.957972 5.067735 5.728578 10.053186 1.482645 4.309158 2.475056 2.464852 3.822168 3.826277 0.000000 6.834609 3.768979 4.205102 11.386786 2.509500 5.273828 3.085753 3.816238 4.418150 4.972385 1.525716 0.000000 1.276698 8.701987 9.992190 5.740284 4.118974 1.397458 3.504358 3.561106 2.479765 2.563628 5.441356 6.462745 0.000000 7.166646 2.522165 3.651240 11.666761 2.952113 5.439268 3.507464 4.291933 4.479177 5.133549 2.550442 1.426875 6.740577 0.000000 7.690711 4.182386 3.763198 12.495426 3.733116 6.405957 4.038826 4.979692 5.476778 6.221443 2.551759 1.415574 7.477697 2.463992 0.000000 2.412699 9.887044 11.280111 4.237692 5.127373 2.498578 4.813496 4.196840 3.855385 3.038918 6.417578 7.591795 1.506336 7.877616 8.658431 0.000000 8.259926 1.419377 2.327306 12.996102 4.307687 6.669910 4.652452 5.679585 5.569106 6.470844 3.809769 2.408232 7.942970 1.393763 2.776888 9.146102 0.000000 8.984277 2.323919 1.418279 13.975087 5.120391 7.598767 5.337492 6.518042 6.445983 7.473534 4.326113 2.801409 8.790375 2.456821 2.400497 10.049213 1.411858 0.000000 8.758095 3.646633 2.526394 13.779163 4.927950 7.519366 5.116215 6.262458 6.440209 7.403963 3.874289 2.482850 8.616903 2.886908 1.423706 9.864615 2.450657 1.395486 0.000000 2.902635 11.082979 12.319181 3.745325 6.130071 3.698620 5.743008 5.146485 4.953424 4.236801 7.283729 8.529025 2.503852 8.976441 9.474485 1.417777 10.252276 11.050929 10.730284 0.000000 3.621125 10.073368 11.695743 3.693477 5.584366 3.074149 5.532295 4.554282 4.476968 3.168195 6.927000 8.084334 2.576752 8.190271 9.280388 1.421501 9.464612 10.504076 10.456925 2.441610 0.000000 10.187003 1.487142 1.488142 15.082680 6.575722 8.715894 6.768484 7.948210 7.511400 8.610031 6.118062 4.670433 9.964257 3.682768 4.656227 11.211083 2.316452 2.313977 3.683704 12.361429 11.473781 0.000000 4.268096 12.280731 13.592674 2.477270 7.294908 4.910628 7.052669 6.167150 6.251626 5.215550 8.425694 9.734193 3.812266 10.166753 10.712100 2.459339 11.473615 12.312826 11.997396 1.407933 2.824385 13.598772 0.000000 4.785685 11.375786 13.031337 2.399323 6.847298 4.458751 6.885301 5.689241 5.879810 4.393996 8.126445 9.352030 3.860540 9.481369 10.547331 2.462235 10.776180 11.826862 11.758626 2.825994 1.407376 12.795663 2.457554 0.000000 5.043290 12.409633 13.917237 1.403481 7.602662 5.212007 7.543174 6.395807 6.637076 5.274044 8.798382 10.101139 4.337767 10.389078 11.198839 2.835494 11.707136 12.664539 12.466745 2.440290 2.437091 13.794243 1.417570 1.414306 0.000000 4.496189 4.869249 5.673978 9.954098 2.116470 3.437068 1.104203 3.389632 2.172045 3.898123 2.671637 2.688906 4.423074 2.974049 3.484854 5.806125 3.896135 4.491019 4.352073 6.740041 6.508062 5.883667 8.076494 7.885851 8.576382 0.000000 3.503571 6.524689 7.185983 8.792781 2.160753 2.805335 1.118973 2.741004 2.180871 3.341196 2.798578 3.581087 3.446988 4.319879 4.256088 4.728914 5.422164 5.893965 5.425412 5.410529 5.675805 7.543721 6.746800 6.967449 7.423802 1.797644 0.000000 4.275809 7.472654 8.426584 7.400218 2.164211 2.793230 2.745516 1.121014 3.326114 2.179523 2.800207 4.268426 3.499344 5.018926 5.211424 4.053330 6.378363 7.043361 6.580459 4.725979 4.662175 8.679319 5.750621 5.709017 6.175841 3.752534 2.570647 0.000000 5.492385 6.735302 7.987639 7.892597 2.116274 3.429312 3.394638 1.106464 3.885618 2.171255 2.661939 3.998490 4.499931 4.412188 5.182410 4.908625 5.794606 6.664762 6.445063 5.846229 5.029331 8.043210 6.705796 6.014560 6.773919 4.215918 3.750471 1.800244 0.000000 2.283084 6.855054 7.997610 8.202981 3.437181 2.097923 2.183418 3.864976 1.101423 3.399722 4.645989 5.123260 2.504230 5.221872 6.011742 3.991098 6.172225 6.933304 6.893104 4.925689 4.798496 7.972281 6.279368 6.177739 6.807630 2.553438 2.470101 4.097517 4.909417 0.000000 3.635694 5.665600 7.228641 8.452074 2.759212 2.112199 2.170812 3.321890 1.107524 2.770037 4.099734 4.457039 3.231188 4.162706 5.624608 4.458650 5.162998 6.204497 6.436565 5.698754 4.785262 6.956566 6.914495 6.178373 7.113254 2.465396 3.092283 4.026534 4.125657 1.807117 0.000000 4.415227 6.752612 8.481634 6.976197 2.770592 2.122543 3.344783 2.172782 2.784364 1.108497 4.103007 5.036117 3.309439 4.896909 6.390210 3.740399 6.175433 7.322043 7.451440 5.057606 3.518297 8.192853 5.942672 4.700170 5.787537 4.146516 4.046242 3.089729 2.456556 3.778070 2.621234 0.000000 3.925664 8.266369 9.754109 5.573375 3.433504 2.123257 3.882722 2.173627 3.417228 1.100123 4.628836 5.900270 2.682924 6.138813 7.113001 2.575808 7.497204 8.483378 8.352941 3.659973 2.512200 9.655491 4.430769 3.546823 4.377307 4.923415 4.118240 2.454455 2.521455 4.206163 3.777565 1.796655 0.000000 6.648795 5.394141 6.146748 10.062047 2.092688 4.807524 3.398559 2.562444 4.572904 3.992952 1.109297 2.161648 5.965836 2.971178 3.129289 6.743206 4.213535 4.781865 4.382889 7.615006 7.091786 6.475359 8.635861 8.186286 8.888587 3.708253 3.733610 2.959632 2.275307 5.499827 4.763647 4.173452 4.643066 0.000000 5.919709 5.912376 6.224404 10.119472 2.167632 4.614541 2.735607 2.853336 4.194046 4.283000 1.119696 2.166476 5.537584 3.454507 2.630285 6.506971 4.569417 4.808197 4.050588 7.181352 7.197482 6.818920 8.336157 8.359699 8.864775 2.984531 2.592655 2.734496 3.174304 4.856327 4.710889 4.793997 4.965129 1.785547 0.000000 6.772299 2.853469 4.513212 10.947113 2.662278 4.854644 3.357352 3.846961 4.019468 4.450537 2.752876 2.189649 6.217775 1.092992 3.453078 7.268577 2.186552 3.458383 3.979774 8.459751 7.431682 4.241145 9.594869 8.701693 9.697656 3.042619 4.332756 4.749132 3.924082 4.875113 3.526086 4.037293 5.454790 3.036434 3.808658 0.000000 7.719723 5.277427 4.680945 12.450677 4.032663 6.613914 4.282504 5.096744 5.804148 6.445430 2.745949 2.173106 7.557855 3.452121 1.096060 8.691943 3.872885 3.394522 2.174909 9.364699 9.421326 5.692424 10.584873 10.643764 11.169975 3.885653 4.217525 5.093033 5.323733 6.280991 6.140264 6.781729 7.242005 3.293266 2.365482 4.351685 0.000000 9.521199 4.498917 2.840599 14.650422 5.878079 8.432624 5.982046 7.175119 7.343658 8.365118 4.755202 3.477353 9.461804 3.979683 2.204659 10.725572 3.446372 2.175657 1.092798 11.515909 11.389952 4.228209 12.794690 12.687481 13.334339 5.206384 6.154633 7.386499 7.368591 7.714657 7.408758 8.475721 9.290447 5.247405 4.742454 5.072535 2.527127 0.000000 2.635538 11.154630 12.205153 4.647829 6.190411 3.936279 5.625052 5.350392 4.979784 4.663474 7.242977 8.450854 2.668298 9.013883 9.265534 2.165310 10.250501 10.932094 10.513400 1.094579 3.427517 12.356808 2.178283 3.919794 3.437736 6.567485 5.108721 4.778284 6.156047 4.791256 5.862307 5.586793 4.252905 7.681818 6.997318 8.614923 9.069577 11.225310 0.000000 3.926054 9.325089 11.086947 4.560985 5.218863 2.855526 5.262615 4.316476 4.129195 2.803545 6.615843 7.659672 2.811911 7.593901 8.933405 2.184846 8.828088 9.953209 10.036203 3.437412 1.095619 10.753884 3.919412 2.163051 3.425667 6.163803 5.620056 4.686346 4.724852 4.581664 4.195661 2.818328 2.371930 6.756049 7.048677 6.749198 9.195512 11.018125 4.334324 0.000000 10.294241 2.121473 2.121564 15.417673 7.097638 8.985634 7.088545 8.503104 7.695636 9.038155 6.788564 5.358706 10.173190 4.353851 5.343449 11.473195 3.049554 3.046981 4.353385 12.627289 11.759838 1.103856 13.892959 13.106531 14.109522 6.131460 7.867071 9.233130 8.705175 8.029421 7.099852 8.612755 10.112156 7.261230 7.462453 4.834239 6.358297 4.820610 12.597012 11.029917 0.000000 11.102780 2.121267 2.121884 15.743059 7.284568 9.507546 7.635317 8.587371 8.379459 9.273109 6.760615 5.349203 10.800375 4.344574 5.337278 11.986192 3.042423 3.040085 4.347737 13.164957 12.165125 1.103975 14.362070 13.449900 14.489303 6.816047 8.433004 9.356113 8.557460 8.912839 7.783360 8.789148 10.283739 6.963898 7.501888 4.830638 6.354695 4.818788 13.210906 11.406175 1.839626 0.000000 4.948287 13.203280 14.413421 2.744282 8.131294 5.841466 7.841979 7.007213 7.126389 6.180829 9.181046 10.513450 4.679757 11.036662 11.411902 3.452116 12.342348 13.114570 12.717551 2.176834 3.922180 14.490235 1.097815 3.453328 2.188723 8.856386 7.417013 6.467172 7.548188 7.077759 7.860774 6.968356 5.398448 9.401480 8.984739 10.522149 11.200490 13.463542 2.514593 5.017093 14.785086 15.272949 0.000000 5.732890 11.701344 13.485760 2.593092 7.429792 5.174918 7.591605 6.269580 6.557805 4.939896 8.710676 9.901115 4.759023 9.919039 11.157569 3.460955 11.195444 12.318641 12.337466 3.919252 2.188020 13.152889 3.440010 1.093733 2.166954 8.564684 7.785943 6.418891 6.454945 6.930855 6.704439 5.033663 4.098297 8.681115 9.042676 9.064557 11.318955 13.303639 5.012776 2.511826 13.474469 13.745825 4.345384 0.000000 6.736299 14.358990 15.817995 0.989492 9.441488 7.141131 9.395222 8.173003 8.557489 7.171187 10.550980 11.913646 6.187565 12.281906 12.957632 4.713418 13.618209 14.537652 14.265948 3.936832 4.418451 15.738893 2.541201 3.242826 1.986203 10.442835 9.168082 7.828072 8.479509 8.670959 9.081830 7.713057 6.215830 10.588256 10.521757 11.616681 12.840547 15.095871 4.672045 5.370190 16.072056 16.427655 2.385439 3.565693 0.000000 C19H20N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:15,20,21,23,24,19,7,8,9,10,14,11,22,12,16,25,18,17,13,5,6,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:45O1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s1s6;s12;s12;s13;s2s14;s3s17;s15s18;s16;s16;s2s3;s20;s21;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s19;s20;s21;s22;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7615940 0.0653342 0.0648023 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= 18145 NPrTT= 93250 LenC2= 13999 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.32D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 264 265 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.55607001866 -1144.45162968226 0.104440336399 -1144.74392283565 -0.292293153390 -1144.84016577973 -0.096242944077 -1144.91453289112 -0.074367111393 -1144.92291562102 -0.008382729900 -1144.92395889977 -0.001043278750 -1144.92419876665 -0.000239866875 -1144.92421952450 -0.000020757858 -1144.92421708763 0.000002436875 -1144.92421588671 0.000001200921 -1144.92421770319 -0.000001816482 -1144.92421765458 0.000000048612 -1144.92421777580 -0.000000121222 -1144.92421778062 -0.000000004824 -1144.92421778076 -0.000000000141 -1144.92421778082 -0.000000000055 -1144.92421778 17 1.139468340333e+03 -6.711839592157e+03 2.407078603871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564496. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.75D+02 8.56D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.86D+02 2.63D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.56D-01 8.73D-02. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 7.48D-04 2.81D-03. 97 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.19D-07 2.80D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 8.46D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.89D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.608 17.817 203.814 32.362 -11.230 158.449 538.808 37.670 431.481 80.689 -53.183 301.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4911.500S Wed Nov 8 16:37:12 2017 -18.81113 -18.81080 -18.80263 -18.72251 -14.02760 -13.99943 -10.01843 -9.99314 -9.97921 -9.97014 -9.96971 -9.93871 -9.93133 -9.93060 -9.92433 -9.92092 -9.91917 -9.91830 -9.91810 -9.91802 -9.91628 -9.91594 -9.91272 -9.91002 -9.90935 -1.02801 -0.98057 -0.94498 -0.93633 -0.86841 -0.83301 -0.78808 -0.78533 -0.71209 -0.70542 -0.69201 -0.68925 -0.68776 -0.66229 -0.62830 -0.60014 -0.59333 -0.57951 -0.56591 -0.56160 -0.54805 -0.53305 -0.50260 -0.49104 -0.47660 -0.46985 -0.46150 -0.46114 -0.44927 -0.43065 -0.42761 -0.42217 -0.41907 -0.41139 -0.40342 -0.39845 -0.39134 -0.38594 -0.38019 -0.37386 -0.36747 -0.36436 -0.36164 -0.35381 -0.34597 -0.33866 -0.33434 -0.32769 -0.32380 -0.32054 -0.31738 -0.31541 -0.31144 -0.30848 -0.30398 -0.30144 -0.28860 -0.27108 -0.23776 -0.22094 -0.21179 -0.20202 -0.19068 -0.18384 -0.17535 -0.05933 -0.04770 -0.04085 -0.03011 0.00713 0.02501 0.02539 0.05058 0.06912 0.07404 0.07745 0.08167 0.09151 0.09596 0.09979 0.10104 0.10574 0.11112 0.11953 0.12448 0.12714 0.13359 0.13967 0.14358 0.14757 0.15028 0.15501 0.15653 0.16226 0.16685 0.16932 0.17096 0.17720 0.18007 0.18393 0.18932 0.19415 0.20348 0.20561 0.21195 0.21470 0.21888 0.22697 0.23392 0.24336 0.24491 0.24559 0.25863 0.26446 0.27305 0.27613 0.27669 0.28912 0.28925 0.29416 0.30043 0.30381 0.30831 0.31652 0.32247 0.32836 0.33178 0.33511 0.34245 0.34400 0.34945 0.35576 0.35650 0.36297 0.36497 0.36909 0.37953 0.38206 0.38632 0.39136 0.39298 0.39859 0.40849 0.41077 0.41203 0.41661 0.42029 0.42542 0.43197 0.43482 0.45002 0.45318 0.45569 0.46694 0.47567 0.48110 0.49337 0.49824 0.50084 0.51049 0.52148 0.53189 0.54589 0.54897 0.55008 0.58298 0.59237 0.61347 0.61522 0.61828 0.63415 0.64475 0.65277 0.65617 0.66863 0.68715 0.70031 0.70536 0.71828 0.74369 0.74505 0.75272 0.75574 0.77796 0.79338 0.80308 0.81063 0.81654 0.82698 0.83455 0.85049 0.86169 0.88608 0.89378 0.90223 0.90664 0.91852 0.92142 0.92796 0.94437 0.95864 0.96344 0.96945 0.98096 0.99285 1.00109 1.01717 1.03239 1.03636 1.03944 1.04415 1.05359 1.07151 1.08040 1.08380 1.09029 1.11783 1.13833 1.15927 1.16892 1.17464 1.18158 1.18478 1.19563 1.21236 1.22671 1.24386 1.29382 1.35778 1.35923 1.37054 1.43281 1.44467 1.48095 1.52171 1.56332 1.69429 1.71716 1.74529 1.75155 22.27283 22.30030 22.45454 22.49237 22.50169 22.52903 22.56331 22.56656 22.56945 22.57350 22.60028 22.62146 22.64710 22.66528 22.67001 22.69683 22.71030 22.77036 22.77700 31.51038 31.53527 41.50794 41.52945 41.54193 41.57301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.284552 -0.270032 -0.265407 -0.428904 -0.096695 -0.141157 -0.356620 -0.348907 -0.404366 -0.401863 -0.493166 0.509852 0.133622 -0.487487 -0.456921 0.262352 0.205234 0.158095 -0.325933 -0.349918 -0.305170 -0.202312 -0.385294 -0.366325 0.294635 0.233490 0.211906 0.184342 0.214723 0.256292 0.225500 0.215037 0.244703 0.219586 0.200254 0.286346 0.237383 0.249772 0.266675 0.254292 0.236301 0.235787 0.223221 0.254630 0.356998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.284552 -0.270032 -0.265407 -0.071905 -0.096695 -0.141157 0.088776 0.050159 0.077426 0.057877 -0.073326 0.509852 0.133622 -0.201141 -0.219538 0.262352 0.205234 0.158095 -0.076161 -0.083243 -0.050878 0.269777 -0.162073 -0.111696 0.294635 0.00000 1.43637944e-02 -3.31233318e-01 -1.19758894e+00 3.49608434e+02 1.78171251e+01 2.03814172e+02 3.23623559e+01 -1.12299294e+01 1.58448621e+02 -59.7685 -4.3853 -0.0002 0.0002 0.0006 0.9473 9.2445 15.7325 24.1045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.7612 15.3469 23.6947 24.9112 42.1983 50.3880 78.6155 86.7714 129.7914 143.1362 156.7079 190.3284 221.5311 248.6325 255.9945 284.9207 295.6343 316.2092 330.8776 340.8130 375.4130 377.3971 391.5488 413.6277 415.8450 421.1810 440.0417 468.1096 484.2463 520.7408 544.8096 570.9456 580.1041 606.6139 616.5849 628.5717 665.2720 678.6907 690.4605 715.7194 748.8211 753.1839 766.5948 778.2066 801.5308 812.4591 817.4438 836.6456 841.6857 844.5410 876.4712 890.4673 914.1923 930.0675 944.5140 951.9608 967.5244 978.4941 993.7077 1002.5094 1006.9659 1026.2891 1051.1981 1056.6208 1065.1079 1081.7582 1103.2355 1115.7108 1119.3734 1137.7207 1140.2802 1145.0566 1157.5436 1170.6020 1177.7579 1184.4892 1200.1713 1236.8510 1248.0766 1250.5541 1256.2467 1263.6372 1289.5896 1294.1390 1309.8121 1330.0659 1340.0982 1358.0184 1363.1297 1365.6318 1379.4151 1387.7679 1409.2817 1411.4317 1422.6443 1440.6552 1445.3003 1455.0674 1458.9990 1464.8783 1474.4734 1478.5977 1487.0177 1502.2699 1546.3794 1592.0348 1610.7168 1623.5110 1630.9738 2845.9075 2857.6382 2874.2153 2981.7467 2983.5757 2992.5071 3009.7772 3026.7829 3052.5499 3086.3336 3099.0829 3101.2213 3118.5822 3133.5817 3140.2853 3162.6737 3172.3714 3173.7413 3180.3961 3580.8380 2.3293 5.7608 5.8508 5.5132 6.2352 5.7023 4.5689 4.2591 5.6986 6.6861 4.3149 3.7771 5.7720 3.8707 4.9362 2.5415 5.8631 3.8633 3.2748 2.8690 1.2607 3.6073 3.1840 2.7838 2.8862 2.9959 3.5345 2.9256 4.1584 4.4869 3.9877 6.1920 4.3195 5.5486 2.4126 6.8994 3.6246 9.5216 5.4483 4.8096 4.4442 5.2334 3.6668 4.6440 4.9407 1.4681 1.3505 1.6464 7.7744 1.6595 3.8288 1.4868 2.9568 1.3856 2.2212 1.3830 1.3404 4.9709 2.5098 2.9325 2.0722 2.4581 1.7372 3.5090 1.4590 2.3516 1.4301 1.9330 1.0371 2.1799 2.4907 1.3690 2.2607 1.7251 1.1378 2.0757 1.1137 1.5489 2.1579 3.9329 1.8491 1.6080 1.4501 1.4870 1.3458 1.3933 1.2410 1.4597 1.3705 1.2837 1.7965 4.6148 2.6605 2.2029 3.5245 4.6034 1.1258 1.1144 1.1353 1.2262 1.3734 1.4734 1.2335 2.8451 8.2035 6.6278 7.9834 6.3764 8.2879 1.0704 1.0708 1.0698 1.0684 1.0862 1.0660 1.0533 1.0889 1.0896 1.1190 1.0966 1.0950 1.0898 1.0899 1.0890 1.0946 1.0960 1.0927 1.0954 1.0660 0.0049 0.0008 0.0019 0.0020 0.0065 0.0085 0.0166 0.0189 0.0566 0.0807 0.0624 0.0806 0.1669 0.1410 0.1906 0.1216 0.3019 0.2276 0.2112 0.1963 0.1047 0.3027 0.2876 0.2806 0.2941 0.3131 0.4032 0.3777 0.5745 0.7169 0.6974 1.1892 0.8564 1.2030 0.5404 1.6061 0.9452 2.5841 1.5303 1.4516 1.4683 1.7492 1.2696 1.6570 1.8702 0.5710 0.5317 0.6790 3.2450 0.6974 1.7330 0.6946 1.4560 0.7062 1.1675 0.7384 0.7393 2.8041 1.4602 1.7364 1.2380 1.5254 1.1310 2.3082 0.9752 1.6213 1.0256 1.4177 0.7656 1.6625 1.9081 1.0575 1.7847 1.3927 0.9299 1.7158 0.9451 1.3960 1.9805 3.6239 1.7193 1.5128 1.4208 1.4673 1.3603 1.4523 1.3131 1.5861 1.5004 1.4106 2.0140 5.2364 3.1132 2.5856 4.2028 5.6293 1.3856 1.3902 1.4238 1.5502 1.7592 1.8979 1.6070 3.7831 11.5579 9.8974 12.2033 9.9023 12.9895 5.1078 5.1521 5.2069 5.5964 5.6970 5.6246 5.6218 5.8775 5.9821 6.2799 6.2051 6.2051 6.2446 6.3053 6.3270 6.4507 6.4987 6.4849 6.5279 8.0532 14.8202 0.0277 0.3436 0.2624 0.3425 1.0937 5.0156 2.0442 0.5049 0.0705 3.1526 5.0913 0.2036 0.1808 0.9787 0.4249 1.4015 6.0549 15.2625 5.6046 116.8308 28.6184 12.1567 1.6737 1.4079 8.9548 4.3628 0.1721 11.4388 9.1579 24.8990 17.8282 6.5738 1.6551 3.3315 1.3526 4.9874 0.8852 17.8997 1.1222 18.1267 3.9639 9.9886 16.9269 21.3427 44.4074 13.0451 26.8253 22.0872 38.3099 3.7152 23.2055 5.4426 2.3638 4.1088 1.5899 1.5591 180.0820 92.4526 12.4681 18.4062 24.1345 1.3996 18.9471 4.3791 2.3567 78.5808 55.7844 0.0752 14.0478 14.6872 285.1297 9.2969 19.8679 30.4523 7.2146 6.8527 1.6366 80.6307 233.6228 70.8839 71.2299 61.5453 54.3793 5.3109 43.8247 0.2250 4.4857 6.8637 0.6132 22.0820 34.5401 64.9169 155.9527 14.7389 51.7854 33.2205 13.7951 8.3953 54.7939 57.4120 35.2825 17.2174 21.9791 211.5178 44.6545 4.4966 112.9964 0.1889 45.0320 83.9155 101.1702 33.7989 16.6354 47.0003 133.0191 47.0517 32.5971 34.4964 5.3076 13.6634 19.9425 10.2300 8.6664 4.5549 4.9440 1.8185 6.3252 54.3297 8 8 8 8 7 7 6 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