Gaussian 09 GINC-KIMIK2063 CBGUSER 000290044 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.21289999999976 0 1 AuxInfo=1/0/N:25,24,18,19,14,15,11,16,12,13,17,21,20,22,23,9,10,3,4,8,7,5,6,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.1/rA:41OO1NN2N2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s3;s4s5s11;s12;s12;;s4;s14s16;s15s16;s6s7s17;s8s9s17;s1s2s16;s7s8s10;s1;s24;s11;s11;s3;s14;s15;s18;s19;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29538.inp" -scrdir="/scratch/" chk=000290044.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290044 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 16 16 14 14 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 18 19 24 24 24 25 25 25 22 24 22 11 12 28 13 17 6 13 20 20 23 21 23 21 35 36 23 40 41 13 26 27 14 15 18 29 19 30 18 19 22 20 21 31 32 25 33 34 37 38 39 1.3837 1.4614 1.2125 1.4769 1.4105 1.025 1.331 1.379 1.2533 1.4275 1.4382 1.3537 1.3914 1.3658 1.3953 1.3659 1.0108 1.01 1.3701 1.0104 1.0082 1.514 1.1184 1.1195 1.4192 1.4139 1.387 1.0875 1.3897 1.0876 1.4091 1.4051 1.4708 1.4379 1.4596 1.0951 1.0943 1.5151 1.105 1.1047 1.0955 1.0972 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 11 11 12 13 6 5 20 21 21 21 35 23 23 40 3 3 3 13 13 26 3 3 14 4 4 5 12 12 18 12 12 19 18 18 19 4 4 20 14 14 16 15 15 16 6 6 7 8 8 9 1 1 2 7 7 8 1 1 1 25 25 33 24 24 24 37 37 38 1 3 3 3 4 5 6 7 8 9 9 9 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 12 28 28 17 13 20 23 23 35 36 36 40 41 41 13 26 27 26 27 27 14 15 15 5 11 11 18 29 29 19 30 30 19 22 22 20 21 21 16 31 31 16 32 32 7 17 17 9 17 17 2 16 16 8 10 10 25 33 34 33 34 34 37 38 39 38 39 39 117.582 120.6333 112.981 115.9059 116.2925 121.9899 119.9973 115.546 117.53 120.6306 120.7613 118.504 120.2366 120.6489 119.0519 112.7269 110.1046 107.8187 110.1358 109.234 106.6043 117.7873 122.2631 119.7903 123.0219 120.6341 116.3434 119.7377 120.3653 119.8939 119.733 120.3982 119.8685 119.679 118.4072 121.9137 121.913 121.5059 116.5803 120.4759 120.4232 119.1007 120.5738 120.2501 119.1759 119.509 116.7854 123.7055 117.8026 120.5295 121.6671 120.8996 110.7042 128.3931 126.1066 117.087 116.8062 109.819 108.6253 100.8842 112.5317 113.3027 110.975 111.5757 111.5641 110.9214 107.9988 107.5161 107.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 22 22 22 12 12 12 28 28 28 11 11 28 28 17 17 13 13 13 6 6 5 5 23 23 20 20 23 23 21 21 35 35 36 36 40 40 41 41 3 3 26 26 27 27 3 3 15 15 3 3 14 14 12 12 29 29 12 12 30 30 19 19 22 22 18 18 22 22 18 18 19 19 4 4 21 21 4 4 20 20 1 1 1 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 22 22 24 24 24 11 11 11 11 11 11 12 12 12 12 13 13 17 17 6 13 13 20 20 20 20 23 23 21 21 23 23 21 21 21 21 23 23 23 23 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 2 16 25 33 34 13 26 27 13 26 27 14 15 14 15 5 11 20 21 20 4 11 7 17 6 17 8 10 9 17 7 10 8 17 8 17 7 8 7 8 4 5 4 5 4 5 18 29 18 29 19 30 19 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 1 2 1 2 6 7 6 7 8 9 8 9 37 38 39 37 38 39 37 38 39 -2.1879 178.4006 -78.4802 44.9757 161.6853 75.3199 -48.0993 -164.0304 -68.065 168.5158 52.5847 -165.6191 18.9836 -23.2406 161.3621 0.047 179.7468 0.0241 -179.6419 0.0087 -0.0668 -179.7786 -179.9286 0.0579 -179.8281 0.1863 0.2599 -179.536 -179.5079 0.1784 -0.4433 179.3532 -177.9972 2.3202 -1.7625 178.555 -1.5579 178.6268 -178.6534 1.5313 -113.678 66.0412 9.7239 -170.557 126.4858 -53.795 -174.3483 5.0102 1.1672 -179.4742 174.1418 -6.0322 -1.1661 178.66 -0.5766 179.6151 -179.9382 0.2535 0.5766 -179.5962 -179.2504 0.5768 -0.0165 179.7943 -179.9641 -0.1533 0.0176 -179.8115 179.9634 0.1343 178.0368 -1.3189 -1.9096 178.7347 -0.0761 179.9098 179.6055 -0.4086 179.8923 -0.4337 0.2093 179.8833 -171.4151 -50.5135 68.7391 67.45 -171.6484 -52.3958 -59.4667 61.4349 -179.3125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13090 LenP2D= 40401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.68D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00537 0.00672 0.00770 0.00942 0.01149 0.01435 0.01511 0.01588 0.01663 0.01737 0.01778 0.01840 0.01868 0.01912 0.01941 0.01954 0.01999 0.02030 0.02049 0.02079 0.02082 0.02091 0.02106 0.02126 0.02141 0.02143 0.02148 0.02170 0.02731 0.04498 0.04917 0.05114 0.05664 0.05721 0.05807 0.06341 0.06444 0.09889 0.11662 0.13227 0.13795 0.14956 0.15691 0.15863 0.15968 0.16000 0.16000 0.16000 0.16001 0.16009 0.16021 0.16049 0.16117 0.19465 0.21822 0.21978 0.22317 0.22500 0.22969 0.23534 0.24181 0.24950 0.24997 0.24999 0.25000 0.25000 0.25000 0.25003 0.25021 0.25195 0.25582 0.25996 0.28181 0.29863 0.30760 0.31654 0.31824 0.31946 0.33151 0.33184 0.33580 0.34046 0.34193 0.34233 0.34341 0.35093 0.35119 0.35592 0.36403 0.36786 0.37020 0.37569 0.39741 0.40341 0.41312 0.43036 0.43545 0.44209 0.44648 0.44746 0.45620 0.45836 0.45894 0.45936 0.46093 0.46438 0.47234 0.47889 0.49375 0.49691 0.51682 0.52096 0.53195 0.57051 0.62554 0.93588 RFO step: Lambda=-2.30611644D-07. 1 2 0.00126816 0.00000082 0.00000034 0.00000013 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 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 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 2.66117 2.81638 2.38094 2.76993 2.63531 1.92810 2.56241 2.58760 2.55306 2.64297 2.67013 2.58327 2.58263 2.55012 2.63402 2.57506 1.92791 1.92333 2.58615 1.92251 1.92128 2.87314 2.08480 2.08506 2.70367 2.70052 2.64458 2.07310 2.65461 2.06719 2.68962 2.68262 2.79625 2.71705 2.76083 2.06938 2.06689 2.89532 2.08676 2.08334 2.09053 2.08621 2.08422 2.02588 2.17887 2.03031 2.05039 2.00985 2.10460 2.05260 2.00549 2.03778 2.06901 2.09230 2.12177 2.07348 2.08491 2.12476 1.96618 1.92777 1.88157 1.90376 1.89614 1.88646 2.07871 2.13470 2.06962 2.18087 2.09929 2.00281 2.10524 2.08372 2.09420 2.09855 2.09929 2.08515 2.07096 2.06944 2.14279 2.13767 2.10754 2.03797 2.10863 2.10771 2.06684 2.11324 2.09629 2.07362 2.05733 2.08029 2.14551 2.10657 2.10777 2.06884 2.13613 1.95655 2.19050 2.23182 2.04270 2.00867 1.93366 1.89701 1.81178 1.93900 1.95423 1.92360 1.91757 1.93563 1.93121 1.88955 1.88848 1.90026 -0.02864 3.11713 -1.51748 0.61769 2.66509 1.37632 -0.75739 -2.81497 -1.52676 2.62271 0.56513 -3.09422 0.06630 -0.19363 2.96689 -0.02657 3.09175 0.00940 -3.13318 0.01223 0.01628 -3.10319 3.12531 -0.02751 3.12806 -0.00185 -0.00493 3.13679 3.13957 -0.00126 0.00654 -3.13518 -3.13599 0.00486 -0.01057 3.13027 -0.00384 3.13787 -3.13687 0.00483 -1.91984 1.20075 0.22734 -2.93525 2.27989 -0.88270 -3.11074 0.02428 0.01264 -3.13553 3.10581 -0.05705 -0.01694 3.10338 -0.00063 3.13795 -3.13561 0.00297 0.00939 -3.14100 -3.11110 0.02170 -0.00717 3.13736 3.13684 -0.00182 0.00278 -3.13013 -3.14134 0.00894 3.12117 -0.01610 -0.01790 3.12802 0.01712 -3.13630 -3.12352 0.00624 3.13802 -0.00283 -0.00451 3.13783 -3.05667 -0.96837 1.14233 1.11602 -3.07887 -0.96817 -1.04312 1.04518 -3.12731 0.00002 0.00003 0.00012 0.00007 0.00003 0.00002 -0.00009 0.00003 0.00010 0.00006 0.00002 0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00010 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00008 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00001 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0.00013 -0.00022 0.00017 -0.00018 0.00020 -0.00008 0.00005 -0.00011 0.00002 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00007 -0.00008 -0.00006 0.00018 0.00000 0.00018 0.00018 -0.00010 0.00002 -0.00006 0.00006 -0.00007 0.00011 0.00013 0.00001 0.00010 -0.00002 -0.00009 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 0.00003 0.00011 -0.00004 0.00002 -0.00006 -0.00004 0.00002 -0.00001 -0.00024 -0.00009 0.00004 0.00000 0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00009 0.00049 -0.00010 0.00002 -0.00005 0.00001 -0.00004 0.00000 0.00005 -0.00016 -0.00002 0.00018 -0.00012 -0.00003 0.00016 -0.00025 0.00011 -0.00021 0.00029 -0.00015 0.00022 -0.00008 0.00014 -0.00007 0.00002 0.00016 -0.00018 0.00005 -0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00003 0.00008 -0.00011 0.00005 -0.00007 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00007 -0.00004 -0.00003 0.00002 -0.00009 0.00007 -0.00004 -0.00002 0.00006 0.00003 0.00004 -0.00005 -0.00001 -0.00003 0.00002 -0.00018 -0.00011 0.00002 -0.00001 0.00013 0.00015 -0.00016 0.00028 -0.00036 -0.00033 -0.00031 -0.00068 -0.00096 -0.00116 -0.00271 -0.00299 -0.00319 -0.00117 -0.00065 0.00086 0.00139 -0.00033 -0.00024 -0.00017 -0.00052 -0.00004 0.00046 0.00036 0.00029 -0.00043 -0.00044 0.00030 -0.00067 0.00055 -0.00017 0.00001 0.00052 -0.00068 0.00025 0.00008 -0.00005 -0.00022 -0.00030 0.00076 -0.00074 0.00033 0.00192 0.00201 0.00210 0.00219 0.00244 0.00253 0.00047 0.00041 -0.00003 -0.00009 -0.00035 -0.00055 0.00017 -0.00003 -0.00011 0.00009 -0.00005 0.00015 -0.00017 -0.00007 0.00003 0.00012 0.00011 -0.00009 0.00020 0.00000 0.00003 -0.00007 -0.00007 -0.00016 -0.00058 -0.00013 -0.00049 -0.00003 0.00056 -0.00020 0.00089 0.00014 0.00003 0.00020 -0.00030 -0.00013 0.00059 0.00040 0.00053 0.00053 0.00034 0.00047 0.00054 0.00035 0.00048 0.00016 0.00003 0.00019 0.00018 -0.00010 0.00002 -0.00008 0.00007 0.00001 0.00011 0.00011 0.00003 0.00009 -0.00003 -0.00009 0.00002 0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00002 0.00010 -0.00005 0.00001 -0.00006 -0.00004 0.00002 -0.00001 -0.00024 -0.00010 0.00005 -0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00008 0.00042 -0.00012 0.00003 -0.00005 0.00000 -0.00006 -0.00001 0.00005 -0.00018 -0.00002 0.00020 -0.00013 -0.00004 0.00018 -0.00023 0.00009 -0.00019 0.00028 -0.00014 0.00020 -0.00006 0.00013 -0.00007 0.00003 0.00018 -0.00022 0.00005 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00008 -0.00010 0.00005 -0.00008 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00004 -0.00004 0.00000 -0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00003 0.00003 -0.00004 -0.00002 -0.00003 0.00003 -0.00019 -0.00009 0.00000 -0.00001 0.00013 0.00016 -0.00012 0.00030 -0.00019 -0.00017 -0.00015 -0.00057 -0.00084 -0.00102 -0.00222 -0.00248 -0.00266 -0.00099 -0.00052 0.00065 0.00112 -0.00015 -0.00045 -0.00011 -0.00050 0.00006 0.00018 0.00046 0.00005 -0.00030 -0.00017 0.00020 -0.00077 0.00102 -0.00036 -0.00005 0.00071 -0.00105 0.00029 -0.00001 0.00008 -0.00022 -0.00052 0.00104 -0.00105 0.00051 0.00147 0.00120 0.00163 0.00136 0.00194 0.00167 0.00040 0.00035 -0.00005 -0.00010 -0.00032 -0.00047 0.00014 0.00000 -0.00006 0.00009 -0.00001 0.00014 -0.00013 -0.00005 0.00002 0.00009 0.00008 -0.00007 0.00016 0.00001 0.00001 -0.00006 -0.00007 -0.00014 -0.00042 0.00002 -0.00035 0.00010 0.00034 -0.00003 0.00071 0.00034 -0.00005 0.00025 -0.00041 -0.00011 0.00051 0.00032 0.00046 0.00047 0.00028 0.00042 0.00046 0.00027 0.00042 2.66133 2.81641 2.38114 2.77011 2.63521 1.92812 2.56233 2.58767 2.55307 2.64308 2.67024 2.58330 2.58272 2.55009 2.63393 2.57508 1.92792 1.92332 2.58622 1.92250 1.92127 2.87314 2.08479 2.08497 2.70369 2.70062 2.64454 2.07311 2.65456 2.06716 2.68964 2.68261 2.79601 2.71695 2.76088 2.06937 2.06691 2.89537 2.08674 2.08336 2.09052 2.08619 2.08419 2.02580 2.17928 2.03019 2.05042 2.00980 2.10460 2.05254 2.00548 2.03783 2.06883 2.09227 2.12197 2.07335 2.08487 2.12494 1.96595 1.92786 1.88138 1.90405 1.89600 1.88665 2.07865 2.13483 2.06955 2.18090 2.09947 2.00259 2.10529 2.08370 2.09417 2.09859 2.09926 2.08514 2.07098 2.06952 2.14268 2.13772 2.10747 2.03800 2.10861 2.10775 2.06682 2.11323 2.09630 2.07363 2.05731 2.08031 2.14551 2.10665 2.10774 2.06880 2.13613 1.95650 2.19054 2.23178 2.04267 2.00873 1.93369 1.89704 1.81174 1.93898 1.95420 1.92363 1.91738 1.93553 1.93122 1.88954 1.88861 1.90042 -0.02876 3.11744 -1.51767 0.61752 2.66494 1.37575 -0.75823 -2.81599 -1.52898 2.62023 0.56247 -3.09521 0.06578 -0.19298 2.96802 -0.02672 3.09130 0.00928 -3.13368 0.01229 0.01646 -3.10272 3.12536 -0.02781 3.12789 -0.00165 -0.00570 3.13781 3.13921 -0.00131 0.00725 -3.13624 -3.13570 0.00485 -0.01049 3.13006 -0.00435 3.13891 -3.13792 0.00534 -1.91837 1.20195 0.22897 -2.93389 2.28184 -0.88103 -3.11034 0.02463 0.01259 -3.13563 3.10549 -0.05752 -0.01680 3.10338 -0.00070 3.13805 -3.13563 0.00312 0.00927 -3.14105 -3.11108 0.02179 -0.00709 3.13729 3.13699 -0.00181 0.00279 -3.13019 -3.14141 0.00880 3.12074 -0.01608 -0.01825 3.12812 0.01746 -3.13633 -3.12281 0.00658 3.13797 -0.00257 -0.00492 3.13772 -3.05616 -0.96804 1.14279 1.11648 -3.07859 -0.96775 -1.04266 1.04546 -3.12689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000024 0.004637 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.563230e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 18 19 24 24 24 25 25 25 22 24 22 11 12 28 13 17 6 13 20 20 23 21 23 21 35 36 23 40 41 13 26 27 14 15 18 29 19 30 18 19 22 20 21 31 32 25 33 34 37 38 39 1.4082 1.4904 1.2599 1.4658 1.3945 1.0203 1.356 1.3693 1.351 1.3986 1.413 1.367 1.3667 1.3495 1.3939 1.3627 1.0202 1.0178 1.3685 1.0173 1.0167 1.5204 1.1032 1.1034 1.4307 1.4291 1.3995 1.097 1.4048 1.0939 1.4233 1.4196 1.4797 1.4378 1.461 1.0951 1.0938 1.5321 1.1043 1.1025 1.1063 1.104 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 11 11 12 13 6 5 20 21 21 21 35 23 23 40 3 3 3 13 13 26 3 3 14 4 4 5 12 12 18 12 12 19 18 18 19 4 4 20 14 14 16 15 15 16 6 6 7 8 8 9 1 1 2 7 7 8 1 1 1 25 25 33 24 24 24 37 37 38 1 3 3 3 4 5 6 7 8 9 9 9 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 12 28 28 17 13 20 23 23 35 36 36 40 41 41 13 26 27 26 27 27 14 15 15 5 11 11 18 29 29 19 30 30 19 22 22 20 21 21 16 31 31 16 32 32 7 17 17 9 17 17 2 16 16 8 10 10 25 33 34 33 34 34 37 38 39 38 39 39 116.0741 124.8398 116.3281 117.4788 115.1559 120.5848 117.6052 114.9063 116.7561 118.5454 119.8797 121.5682 118.8016 119.4567 121.7398 112.6539 110.4529 107.8059 109.0775 108.6408 108.0861 119.1015 122.3092 118.5808 124.9546 120.2806 114.7527 120.6215 119.3884 119.9891 120.238 120.2805 119.4704 118.6571 118.57 122.7727 122.4795 120.7534 116.7671 120.8159 120.7629 118.421 121.0799 120.1084 118.8098 117.8761 119.1919 122.9287 120.6976 120.7666 118.5358 122.3914 112.1019 125.5062 127.8737 117.0382 115.0882 110.7906 108.6908 103.8072 111.0963 111.969 110.2143 109.8686 110.9032 110.6504 108.2633 108.2018 108.8769 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 22 22 22 12 12 12 28 28 28 11 11 28 28 17 17 13 13 13 6 6 5 5 23 23 20 20 23 23 21 21 35 35 36 36 40 40 41 41 3 3 26 26 27 27 3 3 15 15 3 3 14 14 12 12 29 29 12 12 30 30 19 19 22 22 18 18 22 22 18 18 19 19 4 4 21 21 4 4 20 20 1 1 1 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 22 22 24 24 24 11 11 11 11 11 11 12 12 12 12 13 13 17 17 6 13 13 20 20 20 20 23 23 21 21 23 23 21 21 21 21 23 23 23 23 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 2 16 25 33 34 13 26 27 13 26 27 14 15 14 15 5 11 20 21 20 4 11 7 17 6 17 8 10 9 17 7 10 8 17 8 17 7 8 7 8 4 5 4 5 4 5 18 29 18 29 19 30 19 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 1 2 1 2 6 7 6 7 8 9 8 9 37 38 39 37 38 39 37 38 -1.6407 178.5984 -86.9451 35.3911 152.6984 78.8574 -43.3954 -161.2861 -87.4769 150.2703 32.3796 -177.2857 3.7989 -11.0941 169.9905 -1.5224 177.1445 0.5384 -179.5182 0.701 0.9329 -177.7994 179.067 -1.5764 179.2246 -0.1062 -0.2827 179.7249 179.8843 -0.072 0.3746 -179.6329 -179.6787 0.2785 -0.6058 179.3514 -0.2199 179.7867 -179.7297 0.277 -109.9987 68.7981 13.0257 -168.1774 130.6283 -50.5749 -178.232 1.3912 0.7241 -179.6526 177.95 -3.2687 -0.9708 177.8104 -0.0363 179.7914 -179.6573 0.1704 0.5382 -179.9658 -178.2529 1.2431 -0.411 179.7573 179.7275 -0.1042 0.159 -179.3433 -179.9856 0.512 178.8297 -0.9223 -1.0258 179.2222 0.9808 -179.6969 -178.9648 0.3576 179.7953 -0.1619 -0.2581 179.7846 -175.1341 -55.4832 65.4507 63.9431 -176.406 -55.4721 -59.7663 59.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.097269 6.875493 1.020307 4.156881 3.117039 4.347674 6.493812 7.493213 6.832338 8.700408 2.125120 2.073370 2.993578 2.592467 3.368072 4.794729 5.124705 3.985320 4.527460 5.234943 6.451335 6.243197 7.438045 8.540189 9.164712 2.975563 2.324961 0.000000 5.828596 4.961273 2.660438 5.734488 5.066762 6.062460 7.910873 8.738462 8.005309 9.930040 4.125150 2.188809 4.879491 1.097036 3.453174 3.447550 6.612438 2.167188 3.918370 6.781600 7.747320 4.662525 8.742718 7.114009 7.696610 4.646993 4.593465 2.378503 0.000000 4.812376 5.847918 2.736693 2.776888 4.247291 5.092593 6.159900 5.801911 4.207302 7.745712 2.678392 2.194386 3.009230 3.456237 1.093911 3.443783 3.905692 3.921254 2.163796 4.953797 4.533943 4.706806 6.431458 6.271622 6.943303 2.198711 3.732500 3.735780 4.366173 0.000000 4.055136 2.564354 4.606866 7.024785 6.973724 7.784695 9.179796 9.567490 8.662417 10.863683 5.958697 3.456222 6.565473 2.173786 3.922603 2.169914 7.809257 1.095068 3.430842 8.177952 8.627290 2.673382 9.757510 5.060682 5.629739 6.172630 6.676261 4.699160 2.507921 5.016039 0.000000 2.412645 4.021049 4.638388 4.938051 6.406696 7.066463 7.748199 7.029596 5.399130 8.947669 5.060542 3.449826 5.331779 3.915004 2.170517 2.169789 5.730108 3.432913 1.093752 6.761933 5.952703 2.762488 7.789478 3.817774 4.563618 4.617273 6.104834 5.494125 5.012037 2.491697 4.326933 0.000000 2.120231 2.407380 8.226825 9.095802 10.118090 10.610786 11.082143 10.456163 9.273761 11.955926 9.110526 6.834582 9.358536 6.311304 6.148423 4.002551 9.611646 4.979676 4.765547 10.360806 9.705926 2.569873 11.068550 1.104264 2.187414 8.887044 10.108169 8.759698 7.127545 6.852902 4.882284 4.496840 0.000000 2.054470 3.738070 8.369886 8.640681 10.060929 10.500293 10.731636 9.724311 8.345867 11.398032 8.993065 7.026276 9.142566 6.866226 6.020856 4.421847 9.115650 5.702865 4.649827 10.043489 8.979271 3.283497 10.525728 1.102457 2.196968 8.603593 10.039187 9.068908 7.834455 6.465787 5.926282 3.988104 1.810004 0.000000 6.961949 8.540424 5.375785 2.421964 4.836635 4.961899 4.764843 3.267470 1.020208 5.574142 4.503703 5.324031 3.745641 6.606371 4.369910 6.361403 2.577365 7.038381 5.014857 3.999942 2.055799 7.328746 4.391655 8.193495 9.049370 4.047952 5.315086 6.254332 7.425067 3.390086 8.098360 4.728309 8.851106 7.938119 0.000000 7.844096 9.567682 6.995225 3.829826 6.028618 5.787763 4.807258 2.573682 1.017785 4.814870 6.160692 6.880311 5.182039 8.066952 5.892441 7.597554 3.359170 8.373170 6.321049 4.532007 2.067509 8.379077 3.953380 8.903184 9.874292 5.799867 6.943985 7.820453 8.896296 5.010419 9.382166 5.880923 9.527565 8.452283 1.778733 0.000000 3.442696 4.149805 9.620220 10.507977 11.798263 12.426015 12.948712 12.049553 10.498600 13.797882 10.387700 8.262987 10.841374 7.875439 7.434371 5.537952 11.183348 6.602228 6.063938 12.131501 11.186602 4.213131 12.849165 2.173329 1.106261 9.936641 11.336515 10.249460 8.726119 8.000016 6.563898 5.580859 2.553017 2.538010 9.948608 10.660881 0.000000 2.720962 4.042213 8.383458 9.200661 10.623823 11.335746 11.953094 10.998453 9.247649 12.909017 9.019432 7.092992 9.555782 6.931104 6.152873 4.642220 9.989363 5.825286 4.869835 11.039789 10.021030 3.643852 11.866970 2.184759 1.103973 8.457723 9.943696 9.100975 7.861047 6.606775 6.039870 4.301776 3.105555 2.553274 8.597065 9.453796 1.791098 0.000000 2.795461 2.896745 8.293125 9.663030 10.716878 11.470207 12.288407 11.663064 10.110497 13.412944 9.185989 6.954728 9.802885 6.435666 6.323992 4.292826 10.470117 5.171979 5.023816 11.355003 10.695420 3.058820 12.364815 2.180771 1.102922 8.796135 10.065856 8.846361 7.211744 7.028530 5.071284 4.811948 2.509372 3.109016 9.469476 10.438108 1.789552 1.795289 0.000000 11.254481 12.101404 8.699276 6.034288 6.075955 4.792963 2.501247 3.261904 5.598693 1.017347 8.084832 9.010065 6.566277 9.837572 8.840511 10.315667 4.681623 10.445501 9.523496 3.855800 4.386214 11.242120 2.061410 12.358018 13.667162 8.539300 8.516137 8.935186 10.171569 8.370369 11.199796 9.626387 12.527301 12.082772 6.436387 5.795959 14.469936 13.625162 14.030306 0.000000 10.840848 11.998801 9.049706 6.011008 6.731637 5.616364 3.258793 2.488270 4.750038 1.016698 8.351666 9.205138 6.866360 10.130136 8.759792 10.232118 4.664017 10.599816 9.311756 4.367710 3.831092 11.049651 2.067615 11.860041 13.147196 8.589330 8.908858 9.469052 10.635955 8.174271 11.420331 9.212602 12.127232 11.447221 5.717973 4.658670 13.893464 13.026855 13.632998 1.776773 0.000000 0.3486815 0.0924337 0.0804222 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= 261 261 262 262 263 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13021 LenP2D= 40163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.79D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1167.77665890529 -1167.77280102639 0.003857878899 -1165.82852411544 1.944276910949 -1167.97427452001 -2.145750404564 -1168.01366257640 -0.039388056398 -1168.00688774749 0.006774828912 -1168.14574868108 -0.138860933585 -1168.15927845714 -0.013529776061 -1168.15994086522 -0.000662408078 -1168.16030399277 -0.000363127554 -1168.16032795794 -0.000023965175 -1168.16042539243 -0.000097434489 -1168.16034626162 0.000079130811 -1168.16044154152 -0.000095279895 -1168.16044376177 -0.000002220256 -1168.16044453786 -0.000000776084 -1168.16044468746 -0.000000149601 -1168.16044469885 -0.000000011387 -1168.16044469934 -0.000000000494 -1168.16044469945 -0.000000000110 -1168.16044469950 -0.000000000051 -1168.16044470 21 1.163479716936e+03 -6.761153757382e+03 2.411579013587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26476019e+00 -1.44199011e+00 1.86053482e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 7 7 7 7 7 7 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 0.014819789 -0.001832841 0.015735708 -0.045553719 0.004641033 -0.054856987 0.006554411 -0.009945508 0.001399595 0.000774644 -0.011290868 0.009545706 -0.063101930 0.055684088 0.035782883 0.064090950 -0.053328266 -0.040328463 0.008468298 -0.011428844 -0.001752495 0.001666221 0.004186687 -0.004895478 -0.001925992 0.006107044 -0.003929824 -0.004698551 0.003726848 0.001735467 0.001248296 0.012599591 0.007871227 0.007895683 0.017711457 -0.003263753 0.001270872 0.003630429 -0.000865962 0.001558089 0.000710869 0.000180685 0.005663671 0.001998991 0.003317477 -0.007130910 -0.002296024 -0.003640604 0.002352015 -0.005053939 -0.000657059 -0.006226860 -0.000308259 -0.008496238 -0.001371026 -0.007923457 0.007910211 -0.008157644 -0.001345601 0.011091699 0.007378754 -0.007185763 -0.003251653 0.037181517 0.000166230 0.037702104 -0.009872457 0.014098996 0.002058519 0.004506342 -0.007674530 0.001852371 -0.009167393 0.005256984 -0.000916872 0.004575110 0.001812802 -0.010292497 -0.003474737 -0.007674809 -0.002340028 -0.002427241 0.001967353 0.000410818 0.001822749 0.004808290 -0.003362770 0.001748545 -0.001134985 0.002681794 -0.000618112 -0.000902464 0.000352815 -0.000177332 0.000412899 -0.001129285 -0.002487839 -0.001536674 0.001029002 -0.006431652 -0.003288770 -0.001486866 -0.004671822 0.007852286 0.000336789 0.004935662 -0.007157251 -0.000411496 -0.003970728 -0.005444038 0.001127974 0.002788575 0.000101048 0.004978452 0.000064190 -0.000077859 -0.002282736 0.000965944 0.005647746 -0.005317286 -0.000864379 -0.006290919 0.006377057 0.064090950 0.015239417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.17948884293 -1168.17951640283 -0.000027559900 -1168.17951630184 0.000000100983 -1168.17951704678 -0.000000744932 -1168.17951722789 -0.000000181115 -1168.17951723246 -0.000000004568 -1168.17951723411 -0.000000001650 -1168.17951723426 -0.000000000153 -1168.17951723423 0.000000000030 -1168.17951723 9 1.162861239074e+03 -6.735393242780e+03 2.399080134390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787796 -18.740296 -14.058069 -14.057993 -14.050606 -14.049224 -14.036860 -14.030820 -14.021440 -14.007340 -10.029299 -10.022261 -10.011087 -9.995539 -9.990905 -9.982931 -9.959681 -9.958446 -9.945547 -9.909289 -9.908979 -9.907726 -9.905976 -9.904540 -9.885539 -0.986017 -0.978466 -0.943774 -0.909412 -0.901591 -0.878993 -0.870417 -0.847092 -0.822445 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13240 0.85930 0.94800 0.90356 1.15452 1.07596 1.18448 0.37528 0.27254 0.39130 1.13252 0.85918 0.97265 0.85867 1.09842 1.20179 1.07867 0.30200 0.43521 0.33368 1.15908 0.83122 0.81433 0.73631 0.99732 1.07394 1.04867 0.19565 0.28584 0.24609 1.15977 0.83024 0.88766 0.76385 0.93314 0.92766 1.06014 0.21266 -0.01438 0.29937 1.16008 0.82990 0.91585 0.81350 0.83392 1.06472 0.92216 0.10368 0.25305 0.14534 1.16017 0.82976 0.92501 0.84766 0.87916 0.87884 1.02888 0.15590 0.06384 0.26982 1.15970 0.83036 0.88418 0.73247 0.97359 0.90873 1.06424 0.22067 -0.03901 0.28424 1.15966 0.83045 0.87853 0.72762 0.92385 1.08644 0.94524 0.14117 0.29098 0.10015 1.15905 0.83132 0.82215 0.74458 1.09006 1.03902 1.02671 0.35279 0.25974 0.27785 1.15908 0.83133 0.82549 0.72752 1.08018 1.01795 1.05436 0.35931 0.23730 0.28314 1.17424 0.81420 0.72833 0.69768 0.83017 0.94087 0.89553 0.09015 0.19428 0.16708 1.17444 0.81409 0.77205 0.30073 0.83726 0.84000 0.88189 -0.02360 -0.04085 -0.04214 1.17445 0.81403 0.78369 0.34786 0.84277 0.86650 0.82594 0.07591 0.10585 0.13810 1.17431 0.81412 0.74414 0.55169 0.87935 0.88917 0.86791 0.11410 0.22045 0.17110 1.17430 0.81411 0.74548 0.52469 0.90892 0.86232 0.86970 0.13943 0.11634 0.19713 1.17428 0.81396 0.74826 0.46147 0.87339 0.87259 0.88456 -0.03140 0.01749 -0.04941 1.17424 0.81404 0.76079 0.35512 0.84760 0.88337 0.89005 0.13250 0.01058 0.13833 1.17441 0.81400 0.75569 0.55498 0.89420 0.84621 0.86118 0.14736 0.11349 0.17692 1.17441 0.81395 0.75296 0.58079 0.86901 0.87498 0.85743 0.06642 0.18874 0.17430 1.17435 0.81401 0.77857 0.30895 0.84073 0.86653 0.86510 0.16346 -0.00819 0.23913 1.17441 0.81399 0.78012 0.26277 0.82050 0.89147 0.83765 0.06695 0.17460 0.03478 1.17462 0.81384 0.80288 0.24335 0.87671 0.79955 0.77137 0.09811 0.11295 0.12938 1.17446 0.81433 0.78551 0.24521 0.81770 0.86351 0.84233 0.11475 0.14675 0.21400 1.17444 0.81420 0.75015 0.60085 0.77675 0.82690 0.97015 0.07238 0.12716 0.14409 1.17424 0.81439 0.72822 0.67204 0.88654 0.92267 0.90641 0.15663 0.21655 0.18845 0.51077 0.24988 0.51020 0.23637 0.49593 0.19505 0.51459 0.26157 0.51578 0.24222 0.51082 0.22243 0.51287 0.22389 0.50993 0.25603 0.51664 0.26778 0.48111 0.16347 0.48588 0.17547 0.50756 0.27964 0.50896 0.26820 0.50826 0.24049 0.48580 0.16981 0.48736 0.17520 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 O O N N N N N N N N 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 -0.297328 -0.272808 -0.388434 -0.060111 -0.042194 -0.039050 -0.019170 -0.084080 -0.603287 -0.575662 -0.532536 0.486131 0.024906 -0.426327 -0.352418 0.234815 -0.006634 -0.338450 -0.352982 -0.042643 0.142760 0.177243 -0.018548 -0.257076 -0.666146 0.239352 0.253437 0.309016 0.223831 0.242000 0.266749 0.263236 0.234045 0.215576 0.355419 0.338649 0.212802 0.222832 0.251250 0.344393 0.337445 0.00000 1.22350666e+00 -1.22871374e+00 2.00359740e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1098 -3.1231 5.0926 6.7350 -152.5292 -122.6576 -142.5297 -14.4666 -0.6673 -1.3076 -13.2904 16.5812 -3.2909 -14.4666 -0.6673 -1.3076 214.3912 -30.6898 45.5347 44.6897 -184.9896 67.6097 32.5931 -26.8233 1.6927 61.6900 -12778.8290 -2624.6118 -1020.0314 -355.7663 -399.1636 -151.0556 193.3006 287.9339 177.3132 -2146.6984 -2452.9583 -588.7993 214.7895 70.1628 -139.6366 0 -1168.1795172 7.705E-9 4.42E-5 -9.8810795,12.3277491,-2.4466697,-10.7555974,-0.4961472,-0.972192 C01 [X(C15H16N8O2)] 1.2235067 -1.2287137 2.0035974 @ 0.000034009 -0.000001639 -0.000007051 -0.000073185 -0.000005554 -0.000104841 -0.000045130 -0.000040671 -0.000056047 -0.000028751 0.000085155 -0.000034647 -0.000062561 0.000099392 -0.000002393 0.000081164 -0.000042167 -0.000056415 0.000046000 0.000037867 -0.000014209 0.000024050 0.000049053 -0.000006309 -0.000026764 -0.000033513 0.000029184 0.000065290 -0.000030751 -0.000002249 0.000061945 0.000056280 0.000081426 0.000041932 -0.000007075 -0.000042671 -0.000004707 -0.000127496 0.000111578 -0.000026037 -0.000006246 0.000018758 -0.000048320 -0.000043437 0.000024839 -0.000062657 -0.000056551 -0.000024047 0.000024915 -0.000016488 -0.000072237 0.000034743 0.000032954 -0.000004265 0.000013312 0.000002456 -0.000000197 -0.000031691 0.000017706 0.000072098 0.000039672 -0.000003911 0.000045323 0.000128197 0.000109157 0.000135294 -0.000135029 -0.000110378 -0.000030699 -0.000035839 -0.000032936 -0.000018168 -0.000015760 0.000020817 -0.000005300 -0.000001418 0.000020245 0.000010267 -0.000010471 -0.000023487 -0.000010521 0.000007423 0.000038817 0.000014135 0.000001114 0.000004198 0.000007777 -0.000023012 -0.000012286 -0.000009569 -0.000001126 0.000000980 0.000001448 -0.000003313 -0.000005549 0.000004809 -0.000002873 0.000008154 0.000001069 0.000003167 -0.000004780 -0.000000557 0.000003414 0.000007730 -0.000022275 0.000005734 -0.000000851 -0.000011588 0.000021885 -0.000005303 -0.000013692 0.000003425 -0.000013907 -0.000010656 0.000001402 -0.000003299 -0.000010579 -0.000002549 0.000021699 0.000007003 -0.000001598 0.000015615 0.000006172 324.21289999999976 AuxInfo=1/0/N:25,24,18,19,14,15,11,16,12,13,17,21,20,22,23,9,10,3,4,8,7,5,6,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.1/rA:41OO1NN2N2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s3;s4s5s11;s12;s12;;s4;s14s16;s15s16;s6s7s17;s8s9s17;s1s2s16;s7s8s10;s1;s24;s11;s11;s3;s14;s15;s18;s19;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290044 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H16N8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.21289999999976 0 1 AuxInfo=1/0/N:25,24,18,19,14,15,11,16,12,13,17,21,20,22,23,9,10,3,4,8,7,5,6,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.1/rA:41OO1NN2N2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s3;s4s5s11;s12;s12;;s4;s14s16;s15s16;s6s7s17;s8s9s17;s1s2s16;s7s8s10;s1;s24;s11;s11;s3;s14;s15;s18;s19;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30264.inp" -scrdir="/scratch/" chk=000290044-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 000290044 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 16 16 14 14 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000078 0.127191 0.026935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.2723673703 282 664 282 89 89 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 41 41 41 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 0 324.21289999999976 AuxInfo=1/0/N:25,24,18,19,14,15,11,16,12,13,17,21,20,22,23,9,10,3,4,8,7,5,6,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.1/rA:41OO1NN2N2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s3;s4s5s11;s12;s12;;s4;s14s16;s15s16;s6s7s17;s8s9s17;s1s2s16;s7s8s10;s1;s24;s11;s11;s3;s14;s15;s18;s19;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339131 0.000000 6.433513 6.511178 0.000000 7.199242 8.167640 3.456886 0.000000 8.393137 8.733593 3.054860 2.442908 0.000000 8.988048 9.402920 4.293509 2.863416 1.351021 0.000000 9.587737 10.339879 6.247119 3.715617 3.599877 2.381477 0.000000 8.913523 10.186758 6.926074 3.686327 4.985179 4.214453 2.479841 0.000000 7.502092 9.070977 6.024719 2.812184 5.037702 4.883928 4.205612 2.356993 0.000000 10.626718 11.633880 8.354543 5.461773 5.893873 4.713395 2.332619 2.330960 4.687634 0.000000 7.180931 7.633668 1.465785 2.495867 2.459346 3.725727 5.599795 6.141959 5.166340 7.682332 0.000000 5.064715 5.150207 1.394548 3.856020 3.993872 5.042914 6.678154 7.058757 5.994398 8.595783 2.535512 0.000000 7.492378 8.097248 2.485332 1.355969 1.398601 2.388345 4.084750 4.744004 4.164394 6.171843 1.520400 3.281697 0.000000 4.850371 4.299599 2.435669 5.168193 4.972210 5.943297 7.596480 8.132986 7.219669 9.498777 3.819214 1.430719 4.528486 0.000000 4.184991 4.895146 2.473318 3.541047 4.519174 5.410107 6.628652 6.497380 5.105014 8.285904 2.996808 1.429054 3.490150 2.458737 0.000000 2.395982 2.437745 4.251154 5.810221 6.493732 7.258053 8.333816 8.206137 6.974371 9.809273 5.248932 2.857345 5.730553 2.454578 2.459165 0.000000 7.853231 8.854877 4.562417 1.369297 2.741094 2.458763 2.464315 2.443875 2.427621 4.092573 3.718322 4.905107 2.300466 6.084855 4.586885 6.624064 0.000000 3.709888 2.900881 3.719021 5.994819 6.128401 6.975675 8.358184 8.642042 7.635696 10.056472 4.992118 2.458688 5.594846 1.399454 2.827701 1.423285 6.834153 0.000000 2.780310 3.715483 3.745155 4.677618 5.773686 6.535275 7.500110 7.138131 5.693775 8.931846 4.400858 2.457124 4.802057 2.821335 1.404762 1.419583 5.555063 2.445170 0.000000 8.731682 9.456987 4.935167 2.461039 2.364506 1.412973 1.367008 2.801573 3.710698 3.552795 4.234030 5.440609 2.717855 6.451008 5.440706 7.316139 1.437803 7.301727 6.437054 0.000000 8.007229 9.306777 5.792891 2.460752 4.200131 3.767813 2.843221 1.349464 1.362665 3.555274 4.954901 5.924729 3.662722 7.093915 5.307936 7.191879 1.460971 7.643776 6.037409 2.468557 0.000000 1.408231 1.259940 5.729623 7.090751 7.891313 8.565707 9.439031 9.132363 7.888832 10.712174 6.709601 4.336414 7.132576 3.790414 3.829705 1.479713 7.806061 2.495928 2.545365 8.522523 8.201526 0.000000 9.603894 10.615040 7.044334 4.093624 4.668739 3.601312 1.366669 1.393862 3.602999 1.368532 6.334164 7.312638 4.831479 8.286583 7.003373 8.663622 2.724341 8.899890 7.731604 2.304357 2.336130 9.650906 0.000000 1.490363 2.752209 7.906696 8.615959 9.844321 10.385019 10.849575 10.058413 8.677160 11.720324 8.670632 6.528849 8.960628 6.200235 5.674359 3.769058 9.199093 4.950951 4.269828 10.073963 9.236378 2.459524 10.780771 0.000000 2.487902 3.351142 8.526798 9.497308 10.753702 11.423990 12.043238 11.221328 9.641716 13.002942 9.297056 7.176824 9.787921 6.823001 6.356767 4.492133 10.224930 5.585459 4.999540 11.173476 10.303104 3.240039 12.000831 1.532137 0.000000 6.857839 7.570792 2.120325 2.580128 3.372922 4.525261 6.116875 6.234661 4.863553 8.023292 1.103227 2.769646 2.150626 4.150058 2.776174 5.153877 3.938547 5.143707 4.123624 4.765035 4.945404 6.553788 6.655333 8.327816 8.851192 0.000000 8.190211 8.519576 2.086880 3.255114 2.657947 3.966630 6.025745 6.790793 5.947602 8.188725 1.103369 3.383877 2.145099 4.508313 4.024084 6.183641 4.368738 5.782409 5.418001 4.689600 5.661686 7.655017 6.869561 9.677162 10.237341 1.786147 0.000000 7.097269 6.875493 1.020307 4.156881 3.117038 4.347673 6.493811 7.493213 6.832338 8.700408 2.125120 2.073371 2.993578 2.592467 3.368072 4.794729 5.124704 3.985320 4.527460 5.234943 6.451334 6.243197 7.438045 8.540189 9.164712 2.975563 2.324961 0.000000 5.828596 4.961273 2.660438 5.734487 5.066761 6.062460 7.910873 8.738462 8.005309 9.930040 4.125150 2.188809 4.879490 1.097036 3.453173 3.447551 6.612437 2.167187 3.918369 6.781599 7.747319 4.662525 8.742718 7.114009 7.696610 4.646992 4.593465 2.378503 0.000000 4.812376 5.847918 2.736693 2.776888 4.247290 5.092593 6.159900 5.801912 4.207303 7.745712 2.678392 2.194386 3.009229 3.456236 1.093910 3.443783 3.905691 3.921254 2.163796 4.953797 4.533943 4.706805 6.431459 6.271622 6.943303 2.198711 3.732499 3.735779 4.366172 0.000000 4.055137 2.564354 4.606866 7.024785 6.973723 7.784694 9.179795 9.567490 8.662417 10.863683 5.958697 3.456222 6.565472 2.173786 3.922603 2.169915 7.809256 1.095068 3.430841 8.177952 8.627290 2.673383 9.757510 5.060683 5.629740 6.172631 6.676260 4.699160 2.507921 5.016038 0.000000 2.412645 4.021048 4.638388 4.938052 6.406696 7.066463 7.748199 7.029596 5.399130 8.947669 5.060542 3.449826 5.331779 3.915003 2.170517 2.169788 5.730108 3.432914 1.093752 6.761933 5.952704 2.762487 7.789479 3.817773 4.563618 4.617274 6.104834 5.494126 5.012036 2.491698 4.326933 0.000000 2.120232 2.407380 8.226826 9.095802 10.118089 10.610786 11.082143 10.456164 9.273761 11.955926 9.110526 6.834582 9.358536 6.311304 6.148424 4.002551 9.611646 4.979677 4.765547 10.360806 9.705926 2.569873 11.068551 1.104264 2.187414 8.887044 10.108169 8.759698 7.127545 6.852902 4.882285 4.496840 0.000000 2.054470 3.738070 8.369886 8.640681 10.060928 10.500293 10.731636 9.724311 8.345867 11.398032 8.993065 7.026276 9.142565 6.866226 6.020856 4.421847 9.115650 5.702866 4.649827 10.043489 8.979271 3.283497 10.525728 1.102457 2.196968 8.603593 10.039187 9.068908 7.834455 6.465787 5.926282 3.988104 1.810005 0.000000 6.961949 8.540424 5.375785 2.421964 4.836635 4.961899 4.764843 3.267471 1.020208 5.574142 4.503703 5.324030 3.745640 6.606370 4.369911 6.361402 2.577365 7.038381 5.014858 3.999942 2.055799 7.328746 4.391655 8.193495 9.049370 4.047952 5.315085 6.254331 7.425066 3.390086 8.098360 4.728310 8.851107 7.938119 0.000000 7.844095 9.567682 6.995225 3.829825 6.028617 5.787763 4.807258 2.573683 1.017785 4.814870 6.160692 6.880311 5.182039 8.066952 5.892441 7.597553 3.359171 8.373170 6.321049 4.532007 2.067509 8.379076 3.953381 8.903184 9.874292 5.799867 6.943984 7.820453 8.896296 5.010419 9.382166 5.880923 9.527565 8.452283 1.778733 0.000000 3.442696 4.149805 9.620220 10.507977 11.798262 12.426015 12.948711 12.049553 10.498600 13.797882 10.387700 8.262986 10.841374 7.875439 7.434370 5.537951 11.183348 6.602229 6.063937 12.131501 11.186602 4.213131 12.849166 2.173330 1.106261 9.936641 11.336515 10.249460 8.726119 8.000016 6.563899 5.580858 2.553017 2.538010 9.948607 10.660880 0.000000 2.720962 4.042212 8.383458 9.200661 10.623823 11.335746 11.953094 10.998453 9.247648 12.909016 9.019432 7.092991 9.555781 6.931104 6.152872 4.642220 9.989362 5.825286 4.869834 11.039789 10.021029 3.643852 11.866970 2.184759 1.103972 8.457723 9.943696 9.100975 7.861047 6.606775 6.039871 4.301775 3.105555 2.553273 8.597065 9.453796 1.791097 0.000000 2.795462 2.896745 8.293125 9.663030 10.716878 11.470207 12.288407 11.663064 10.110498 13.412944 9.185989 6.954729 9.802885 6.435666 6.323993 4.292827 10.470117 5.171980 5.023816 11.355003 10.695420 3.058821 12.364816 2.180772 1.102922 8.796136 10.065857 8.846362 7.211744 7.028530 5.071285 4.811948 2.509371 3.109016 9.469476 10.438108 1.789551 1.795290 0.000000 11.254481 12.101404 8.699276 6.034288 6.075956 4.792963 2.501247 3.261904 5.598693 1.017348 8.084832 9.010065 6.566278 9.837572 8.840511 10.315667 4.681623 10.445501 9.523496 3.855800 4.386214 11.242119 2.061410 12.358018 13.667162 8.539300 8.516137 8.935186 10.171569 8.370369 11.199796 9.626387 12.527301 12.082772 6.436388 5.795959 14.469936 13.625162 14.030306 0.000000 10.840847 11.998801 9.049706 6.011008 6.731638 5.616365 3.258794 2.488270 4.750038 1.016698 8.351666 9.205138 6.866360 10.130136 8.759792 10.232118 4.664018 10.599816 9.311756 4.367711 3.831092 11.049651 2.067614 11.860040 13.147196 8.589330 8.908858 9.469052 10.635955 8.174271 11.420331 9.212603 12.127232 11.447221 5.717973 4.658670 13.893464 13.026855 13.632999 1.776773 0.000000 C15H16N8O2 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 0 324.21289999999976 AuxInfo=1/0/N:25,24,18,19,14,15,11,16,12,13,17,21,20,22,23,9,10,3,4,8,7,5,6,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.1/rA:41OO1NN2N2N2N2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s3;s3;s4s5s11;s12;s12;;s4;s14s16;s15s16;s6s7s17;s8s9s17;s1s2s16;s7s8s10;s1;s24;s11;s11;s3;s14;s15;s18;s19;s24;s24;s9;s9;s25;s25;s25;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3486815 0.0924337 0.0804222 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= 16653 NPrTT= 86478 LenC2= 13021 LenP2D= 40163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.79D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1167.79779857266 -1167.78535568460 0.012442888055 -1165.80878061517 1.976575069426 -1167.97989661774 -2.171116002570 -1168.01515170336 -0.035255085620 -1168.03696980623 -0.021818102868 -1168.15977198723 -0.122802180995 -1168.17809466866 -0.018322681436 -1168.17892996329 -0.000835294629 -1168.17945852915 -0.000528565854 -1168.17949381774 -0.000035288596 -1168.17950271883 -0.000008901083 -1168.17936838161 0.000134337212 -1168.17928774896 0.000080632650 -1168.17938154452 -0.000093795556 -1168.17938340106 -0.000001856541 -1168.17938455620 -0.000001155143 -1168.17938471627 -0.000000160065 -1168.17938473639 -0.000000020126 -1168.17938473696 -0.000000000561 -1168.17938473729 -0.000000000337 -1168.17938473731 -0.000000000016 -1168.17938473729 0.000000000019 -1168.17938474 23 1.162862046168e+03 -6.735394473759e+03 2.399080675483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 1.04D+03 1.77D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.39D+02 3.96D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.35D+00 8.89D-02. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.04D-03 2.87D-03. 101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.32D-07 3.10D-05. 20 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.25D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 4.82D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.46D-14 Solved reduced A of dimension 616 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.013 -9.565 266.704 -12.673 -11.699 173.856 588.219 -20.595 604.089 -32.816 -53.173 386.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5504.900S 2018-04-12T20:28:29.000+02:00 -18.78780 -18.74030 -14.05807 -14.05799 -14.05060 -14.04921 -14.03686 -14.03083 -14.02143 -14.00733 -10.02929 -10.02225 -10.01108 -9.99553 -9.99089 -9.98292 -9.95968 -9.95844 -9.94554 -9.90927 -9.90896 -9.90771 -9.90597 -9.90452 -9.88553 -0.98602 -0.97846 -0.94377 -0.90941 -0.90159 -0.87899 -0.87042 -0.84709 -0.82244 -0.77699 -0.75864 -0.70482 -0.68546 -0.68022 -0.67713 -0.65782 -0.62070 -0.61036 -0.58901 -0.56575 -0.55312 -0.54797 -0.54101 -0.52449 -0.50801 -0.49664 -0.48817 -0.47246 -0.46527 -0.45446 -0.45041 -0.44729 -0.43584 -0.41935 -0.41288 -0.39796 -0.39745 -0.39039 -0.38849 -0.37789 -0.37381 -0.36417 -0.36356 -0.35247 -0.34074 -0.34008 -0.32982 -0.31751 -0.31366 -0.30648 -0.30295 -0.29851 -0.28466 -0.27955 -0.27869 -0.26543 -0.24286 -0.24042 -0.22920 -0.22823 -0.21773 -0.21320 -0.19139 -0.18140 -0.13582 -0.08739 -0.06503 -0.04667 -0.03748 -0.00848 0.02181 0.04300 0.05666 0.05857 0.06513 0.08073 0.08958 0.09339 0.09695 0.10318 0.10587 0.10968 0.11304 0.11656 0.13226 0.13724 0.14839 0.15282 0.15580 0.15851 0.16408 0.16767 0.17002 0.17557 0.17885 0.18807 0.19448 0.19561 0.20397 0.20648 0.21376 0.21940 0.22100 0.22303 0.22919 0.23611 0.25234 0.25374 0.25974 0.26584 0.27013 0.27988 0.28163 0.28327 0.28837 0.29921 0.30220 0.30285 0.30522 0.31624 0.32102 0.32279 0.33236 0.33382 0.33975 0.34174 0.34639 0.34912 0.35351 0.36267 0.36799 0.37650 0.37787 0.38471 0.38885 0.39099 0.40154 0.40658 0.41380 0.41863 0.42224 0.42391 0.43472 0.43596 0.43770 0.44800 0.45049 0.45616 0.46986 0.47295 0.47813 0.48173 0.49271 0.49916 0.51975 0.52755 0.54001 0.54176 0.54380 0.54911 0.55833 0.57085 0.57827 0.58656 0.61175 0.62714 0.62939 0.63976 0.64353 0.65074 0.66679 0.67908 0.68789 0.69207 0.70425 0.71573 0.71700 0.73805 0.74368 0.75116 0.77731 0.78649 0.79861 0.80123 0.82574 0.83790 0.84162 0.85690 0.87341 0.87538 0.89816 0.90803 0.91539 0.91912 0.93218 0.93644 0.94756 0.95923 0.96982 0.97152 0.97928 0.99498 1.00629 1.03313 1.05048 1.06432 1.08074 1.08990 1.09542 1.09613 1.10937 1.12544 1.13205 1.16196 1.18054 1.19689 1.21662 1.24857 1.27785 1.29569 1.32413 1.33498 1.37105 1.37716 1.41388 1.42814 1.48303 1.50751 1.52140 1.56888 1.69299 1.77008 22.27100 22.32250 22.42815 22.45421 22.49935 22.50071 22.54901 22.57674 22.58894 22.59939 22.62188 22.64642 22.67327 22.73101 22.78627 31.40421 31.43542 31.44447 31.50594 31.51670 31.52488 31.53588 31.56105 41.53127 41.57557 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 O O N N N N N N N N 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 -0.297354 -0.272829 -0.388458 -0.060287 -0.042292 -0.039104 -0.019267 -0.084242 -0.603285 -0.575679 -0.532502 0.486119 0.025211 -0.426268 -0.352477 0.234992 -0.006486 -0.338551 -0.353033 -0.042641 0.142805 0.177210 -0.018338 -0.256973 -0.666129 0.239344 0.253406 0.309046 0.223806 0.241969 0.266780 0.263238 0.234035 0.215537 0.355396 0.338630 0.212785 0.222814 0.251231 0.344397 0.337443 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 N N N N N N N N C C C C C C C C C C C C C C C -0.297354 -0.272829 -0.079411 -0.060287 -0.042292 -0.039104 -0.019267 -0.084242 0.090741 0.106161 -0.039752 0.486119 0.025211 -0.202462 -0.110508 0.234992 -0.006486 -0.071771 -0.089796 -0.042641 0.142805 0.177210 -0.018338 0.192599 0.020701 0.00000 1.13861953e+00 -1.64848217e+00 1.73413434e+00 3.51013018e+02 -9.56536329e+00 2.66704098e+02 -1.26727059e+01 -1.16985188e+01 1.73855917e+02 -10.8192 -5.8868 -2.1678 -0.0007 -0.0005 0.0004 11.1751 15.2799 17.5784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0417 15.1006 17.1425 39.7203 52.5564 57.9434 83.0711 98.0380 104.0542 152.8387 160.9338 164.0958 205.2133 215.0806 220.7066 255.1580 283.2358 294.3291 310.2609 321.9868 353.0101 373.6682 405.0367 409.9630 415.8799 447.9383 475.2775 479.7289 497.3027 508.5928 517.8163 525.3788 541.3450 556.3819 567.2545 572.6739 604.2379 609.7893 615.5567 633.3480 653.8433 677.4418 694.7151 726.9010 731.1680 753.8980 765.9946 790.6936 814.1576 815.5347 824.9718 832.5602 841.9713 845.6073 870.5469 918.6379 972.3811 974.0232 983.3626 992.0504 1009.0999 1028.2581 1051.7419 1066.5338 1087.6027 1095.3596 1104.2412 1129.8325 1141.3068 1153.5104 1185.6976 1196.6802 1255.6428 1260.9800 1280.4888 1293.7723 1304.9949 1319.9415 1347.6929 1357.2034 1358.6287 1366.8161 1380.8982 1388.5991 1426.8134 1438.8295 1442.9699 1454.4705 1459.1808 1462.1790 1474.2741 1483.7656 1484.9123 1515.7087 1523.7104 1561.2431 1573.4443 1605.4373 1613.9924 1626.5852 1631.5942 2990.0078 3024.4099 3025.2576 3084.4326 3087.5176 3088.3053 3114.2069 3122.1575 3151.0407 3159.2536 3175.3429 3521.7399 3552.2068 3564.2373 3679.8347 3711.4341 5.4451 6.6333 4.0351 4.0033 5.8064 3.8329 6.5741 4.1878 5.5194 7.3748 7.0236 3.5592 6.3165 2.1655 2.1635 2.9473 5.0849 5.0168 3.0254 3.1135 2.8772 6.0079 6.0725 3.8800 3.0178 2.8406 2.9617 2.0726 6.5144 2.9825 1.2080 4.7017 4.4046 1.8212 2.2468 1.3222 3.5505 4.5890 1.0990 6.4953 7.5912 4.0864 7.6810 9.8005 3.2030 4.6312 8.5182 3.3277 6.8550 1.5439 1.2862 10.9213 2.0332 2.8969 6.4125 2.9376 1.3780 2.4569 1.3559 3.4190 2.5806 3.4718 5.2528 4.7179 3.7460 2.1428 5.6006 1.5237 1.9942 1.6675 1.2261 2.5493 2.2614 1.9718 1.1152 1.8727 2.4220 2.1148 1.8508 2.8941 1.4546 6.7873 2.8208 1.2361 7.0983 3.4170 7.1120 1.1019 1.1827 1.0448 4.6752 1.5079 1.1491 2.4714 3.1089 2.6036 4.5794 1.7183 8.6828 3.4077 3.2616 1.0361 1.0595 1.0587 1.0982 1.1042 1.1031 1.1054 1.0890 1.0878 1.0952 1.0960 1.0448 1.0445 1.0770 1.1049 1.1060 0.0004 0.0009 0.0007 0.0037 0.0094 0.0076 0.0267 0.0237 0.0352 0.1015 0.1072 0.0565 0.1567 0.0590 0.0621 0.1131 0.2403 0.2561 0.1716 0.1902 0.2112 0.4942 0.5870 0.3842 0.3075 0.3358 0.3942 0.2810 0.9492 0.4545 0.1908 0.7646 0.7605 0.3322 0.4260 0.2555 0.7638 1.0054 0.2453 1.5351 1.9121 1.1049 2.1841 3.0510 1.0089 1.5509 2.9448 1.2258 2.6772 0.6050 0.5158 4.4602 0.8492 1.2204 2.8633 1.4606 0.7677 1.3733 0.7725 1.9825 1.5483 2.1628 3.4234 3.1619 2.6107 1.5148 4.0235 1.1460 1.5305 1.3073 1.0156 2.1509 2.1006 1.8473 1.0773 1.8469 2.4302 2.1709 1.9806 3.1408 1.5819 7.4708 3.1691 1.4043 8.5141 4.1679 8.7248 1.3734 1.4837 1.3161 5.9870 1.9559 1.4928 3.3453 4.2526 3.7390 6.6798 2.6093 13.3264 5.3121 5.1156 5.4574 5.7099 5.7088 6.1557 6.2020 6.1985 6.3163 6.2543 6.3636 6.4402 6.5107 7.6350 7.7650 8.0608 8.8153 8.9761 0.7170 2.8403 0.5251 0.3939 2.2531 2.0766 0.7812 1.8286 0.5747 0.6004 1.3738 2.4544 8.5725 1.1001 1.7879 1.6656 1.3670 1.7444 12.9905 16.6466 2.8930 1.1306 1.7784 23.0204 0.7332 13.8774 38.2078 108.7496 2.8119 4.1779 150.1811 45.9607 27.0863 200.5379 41.2784 6.0969 45.9631 5.2661 97.1483 5.0070 22.1360 33.4527 3.2472 18.7587 13.2371 13.1545 18.9073 7.1810 9.4836 0.9972 3.1666 6.1390 68.6332 18.1005 4.4435 13.0131 0.2907 0.8612 0.3526 13.4103 15.2414 3.8582 420.6054 11.1402 12.3403 23.7380 33.7044 15.8163 13.0683 61.5446 134.5136 77.3263 192.5590 109.6728 1.0326 109.3782 24.3534 35.4337 27.8669 44.1127 11.1928 108.2976 23.6543 25.9329 6.1974 4.7236 50.3483 40.9354 25.7765 14.3701 71.5708 19.4345 46.8970 230.2242 188.8896 364.7660 6.0330 902.4287 416.5323 113.3560 331.3612 28.3988 38.3717 36.1960 40.3751 3.1656 6.0965 31.7869 12.4112 8.3932 7.2951 3.8247 92.9234 215.1180 48.6334 70.6118 55.5104 8 8 7 7 7 7 7 7 7 7 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 -0.11 0.02 0.09 -0.04 -0.04 -0.01 0.00 -0.07 -0.06 -0.01 -0.04 -0.05 0.07 0.03 0.07 0.11 0.06 0.09 0.14 0.08 0.07 0.05 0.01 -0.06 -0.06 -0.08 -0.16 0.17 0.09 0.04 -0.02 -0.05 -0.03 -0.01 -0.06 -0.04 0.01 -0.02 0.00 0.00 -0.08 -0.07 -0.04 -0.04 0.00 -0.04 -0.04 0.00 0.03 -0.01 -0.03 -0.01 -0.07 -0.05 -0.06 -0.03 0.02 0.10 0.04 0.04 0.01 -0.02 -0.08 -0.06 -0.02 0.02 0.12 0.06 0.02 -0.14 0.05 0.12 -0.17 0.18 0.03 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