Gaussian 09 GINC-KIMIK2019 CBGUSER 000228255 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,16,17,18,19,21,22,10,11,12,13,15,20,5,6,7,8,9,14,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4s5;s4s6;s3;s5;s6;s7;s8;s2s9;s9;s10;s11;s12s16;s13s17;s14;s15;s20s21;s2;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6950.inp" -scrdir="/scratch/" chk=000228255.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 000228255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 23 4 24 14 23 4 5 6 9 7 8 7 10 8 11 12 13 14 15 16 25 17 26 18 27 19 28 20 21 29 18 30 19 31 32 33 22 34 22 35 36 37 38 39 1.3798 0.9868 1.3733 1.4485 1.6864 1.5192 1.5183 1.4733 1.518 1.5111 1.4343 1.3693 1.437 1.3689 1.3673 1.3672 1.4235 1.3999 1.4208 1.0854 1.4211 1.0847 1.4211 1.086 1.4215 1.0855 1.4015 1.4 1.0919 1.3896 1.0897 1.3895 1.0892 1.0889 1.0885 1.3973 1.0846 1.395 1.0868 1.0896 1.0934 1.0929 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 4 4 4 5 5 6 1 1 1 3 3 7 3 3 7 3 3 8 4 4 5 4 4 6 3 3 14 5 5 16 6 6 17 7 7 18 8 8 19 2 2 9 9 9 21 10 10 18 11 11 19 12 12 16 13 13 17 14 14 22 15 15 22 20 20 21 2 2 2 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 23 5 6 9 6 9 9 3 7 8 7 8 8 7 10 10 8 11 11 5 12 12 6 13 13 14 15 15 16 25 25 17 26 26 18 27 27 19 28 28 9 20 20 21 29 29 18 30 30 19 31 31 16 32 32 17 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 110.7601 118.4001 84.6749 84.4534 122.7936 112.8422 120.115 121.1292 125.0572 120.4333 115.5426 85.772 86.0882 116.1949 95.3457 142.8476 121.8018 95.3834 142.8393 121.7751 94.147 143.5258 122.2925 94.0413 143.5323 122.4184 121.8742 120.9288 117.1795 116.1974 122.9725 120.8299 116.0994 122.9036 120.9917 116.1319 122.9517 120.9163 115.9344 122.9772 121.0875 114.095 124.1349 121.7687 121.572 119.5739 118.8538 121.9076 118.4044 119.688 121.9943 118.345 119.6606 121.6562 118.5506 119.7921 121.7697 118.4463 119.7839 119.1178 121.1324 119.7498 120.0147 119.7421 120.2432 120.3471 119.5403 120.1126 110.404 110.4221 101.2353 112.25 110.8794 111.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 23 23 14 14 14 5 5 5 6 6 6 9 9 9 4 4 6 6 9 9 4 4 5 5 9 9 4 4 5 5 6 6 1 1 3 3 8 8 1 1 3 3 7 7 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 4 4 5 5 4 4 6 6 3 3 15 15 3 3 14 14 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 2 2 9 9 9 9 29 29 10 10 30 30 11 11 31 31 14 14 34 34 15 15 35 35 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 14 14 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 3 7 8 9 20 37 38 39 1 7 8 1 7 8 1 7 8 7 10 7 10 7 10 8 11 8 11 8 11 14 15 14 15 14 15 5 12 5 12 5 12 6 13 6 13 6 13 4 12 4 12 16 25 16 25 4 13 4 13 17 26 17 26 18 27 18 27 19 28 19 28 2 20 2 20 21 29 21 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 22 34 22 34 22 35 22 35 12 32 12 32 13 33 13 33 21 36 21 36 20 36 20 36 61.2923 -46.6329 165.3539 -176.3121 4.1131 60.7987 -63.923 178.288 -126.3888 -1.7352 114.9263 119.9854 -115.3611 1.3005 -3.7465 120.9071 -122.4314 1.8396 -177.2756 83.5257 -95.5895 -123.2446 57.6402 -1.3703 178.0236 -83.2019 96.192 123.8732 -56.7329 73.9537 -104.4789 178.1996 -0.2331 -30.8075 150.7599 130.4854 -51.8951 1.8348 179.4544 -81.6997 95.9198 -128.6303 52.5131 -1.371 179.7724 81.9679 -96.8887 -2.0403 179.6335 177.3309 -0.9953 -179.8462 0.2988 1.1904 -178.6646 1.5261 -179.279 -178.0433 1.1517 179.8408 0.6725 -0.8689 179.9627 -177.2135 2.6984 -0.0225 179.8894 178.0636 -2.2663 -0.5853 179.0849 1.9789 -178.4351 -179.5325 0.0535 178.593 -1.2511 0.0893 -179.7548 -0.456 179.6264 179.4023 -0.5153 0.1352 -179.734 179.3207 -0.5485 0.7567 -179.6311 -179.1571 0.4551 -0.1538 179.9358 -179.8307 0.2589 179.3982 -0.5299 -0.1452 179.9266 -0.139 179.8938 179.7062 -0.261 -0.5345 179.858 179.3821 -0.2254 0.389 -179.7017 -179.7434 0.1658 0.0952 -179.9182 -179.9756 0.011 0.0436 -179.9429 -179.9894 0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 13185 LenP2D= 42843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.23D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00893 0.00973 0.01068 0.01249 0.01316 0.01345 0.01458 0.01636 0.01932 0.01940 0.01948 0.02028 0.02031 0.02035 0.02039 0.02040 0.02087 0.02093 0.02099 0.02126 0.02128 0.02139 0.02167 0.02168 0.02230 0.02242 0.02263 0.02277 0.02335 0.02692 0.03866 0.05013 0.05915 0.08386 0.09964 0.10627 0.10677 0.12781 0.14432 0.15646 0.15985 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16028 0.16043 0.16075 0.17068 0.18334 0.21993 0.21999 0.22004 0.22402 0.22608 0.22666 0.24161 0.24421 0.24525 0.25550 0.27875 0.28146 0.28900 0.30092 0.30766 0.32262 0.33446 0.33805 0.34182 0.34451 0.34540 0.34853 0.34879 0.34922 0.34946 0.34977 0.35017 0.35196 0.35299 0.35345 0.35395 0.35499 0.35641 0.35963 0.39027 0.40088 0.40192 0.40249 0.41483 0.41849 0.42550 0.44699 0.45638 0.45739 0.46006 0.46043 0.47165 0.49221 0.49376 0.49446 0.50253 0.50702 0.52088 0.52630 RFO step: Lambda=-2.02783837D-07. 1 2 3 0.00111144 0.00000107 0.00000000 0.00000109 0.00000057 0.00000057 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 A70 A71 A72 A73 A74 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 2.69134 1.87304 2.64233 2.76360 3.21390 2.92967 2.93396 2.83388 2.92128 2.89876 2.67763 2.64939 2.67371 2.64392 2.64945 2.64269 2.70841 2.67790 2.69240 2.07002 2.69307 2.06933 2.69136 2.06964 2.69296 2.06873 2.67452 2.67145 2.06841 2.68052 2.07184 2.68109 2.07242 2.07161 2.07195 2.67120 2.06749 2.66411 2.06929 2.07081 2.09263 2.09341 2.07796 1.90843 2.06824 1.46995 1.46250 2.15196 1.94598 2.08743 2.14674 2.22039 2.10563 2.02566 1.48765 1.49357 1.99672 1.66981 2.48753 2.12358 1.66896 2.48241 2.13050 1.65481 2.48439 2.14115 1.65783 2.48209 2.14213 2.11834 2.11611 2.04805 2.03139 2.14577 2.10602 2.02538 2.14542 2.11207 2.02586 2.14382 2.11351 2.02190 2.14534 2.11582 2.01675 2.15429 2.11213 2.13063 2.06837 2.08416 2.12457 2.08342 2.07519 2.12481 2.08389 2.07448 2.11919 2.08686 2.07708 2.12133 2.08587 2.07598 2.09452 2.10368 2.08498 2.08583 2.09531 2.10205 2.09516 2.08631 2.10171 1.94121 1.94553 1.82932 1.91456 1.91542 1.91615 1.21808 -0.68771 3.05567 -3.10021 0.03709 1.05589 -1.08684 3.12457 -2.21673 -0.02846 1.97830 2.10426 -1.99066 0.01610 -0.09023 2.09804 -2.17839 0.03109 -3.03059 1.44463 -1.61705 -2.15493 1.06658 -0.01749 3.06366 -1.43604 1.64510 2.18171 -1.02033 1.17099 -1.92972 2.97862 -0.12209 -0.67564 2.50683 2.31753 -0.91246 0.03109 3.08428 -1.41658 1.63661 -2.27968 0.91761 -0.01763 -3.10354 1.42624 -1.65966 -0.03415 -3.11162 3.05034 -0.02713 3.08348 -0.06154 0.03537 -3.10966 0.01935 3.12039 -3.07857 0.02247 -3.09598 0.07248 -0.02539 -3.14011 -3.03999 0.10297 -0.00311 3.13985 3.07337 -0.08496 -0.00226 3.12260 0.02405 -3.11336 3.12630 -0.01111 3.11008 -0.02324 0.00778 -3.12554 -0.01550 3.12625 3.12944 -0.01200 0.01004 -3.12696 3.12532 -0.01168 0.02293 -3.12945 -3.12001 0.01080 -0.01301 3.13177 -3.13817 0.00661 -3.13067 0.00554 0.00640 -3.14057 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0.00022 -0.00018 -0.00004 -0.00006 -0.00009 0.00015 -0.00012 -0.00006 0.00018 0.00004 0.00001 -0.00023 -0.00006 0.00017 0.00007 0.00426 0.00424 0.00429 0.00073 0.00044 -0.00108 -0.00104 -0.00099 -0.00048 -0.00025 -0.00054 -0.00038 -0.00015 -0.00044 -0.00025 -0.00002 -0.00030 0.00028 -0.00102 0.00024 -0.00106 0.00038 -0.00091 0.00047 0.00115 0.00041 0.00109 0.00020 0.00088 0.00067 0.00128 0.00080 0.00141 0.00095 0.00156 0.00020 0.00113 0.00028 0.00120 0.00026 0.00119 0.00053 -0.00113 0.00048 -0.00119 0.00039 -0.00127 -0.00030 -0.00097 0.00062 -0.00005 0.00135 0.00104 -0.00017 -0.00048 -0.00052 0.00069 -0.00101 0.00020 -0.00086 -0.00093 -0.00007 -0.00013 -0.00090 -0.00116 0.00020 -0.00007 0.00177 0.00148 -0.00020 -0.00049 -0.00031 -0.00002 -0.00090 -0.00061 -0.00024 -0.00052 0.00034 0.00006 0.00022 -0.00008 0.00053 0.00022 -0.00005 -0.00003 0.00003 0.00004 -0.00013 -0.00012 0.00013 0.00014 0.00008 -0.00011 0.00036 0.00017 0.00073 0.00077 0.00041 0.00046 0.00013 0.00015 0.00041 0.00043 -0.00008 -0.00009 0.00023 0.00022 0.00004 0.00023 0.00002 0.00021 0.00008 0.00002 0.00004 -0.00002 -0.00035 -0.00029 -0.00036 -0.00030 2.69117 1.87303 2.64235 2.76367 3.21399 2.92965 2.93426 2.83386 2.92167 2.89888 2.67756 2.64937 2.67358 2.64391 2.64941 2.64270 2.70825 2.67794 2.69251 2.07003 2.69317 2.06933 2.69152 2.06965 2.69306 2.06873 2.67462 2.67142 2.06845 2.68042 2.07185 2.68103 2.07243 2.07162 2.07197 2.67113 2.06755 2.66420 2.06930 2.07081 2.09268 2.09349 2.07791 1.90838 2.06806 1.47003 1.46242 2.15179 1.94588 2.08762 2.14673 2.22032 2.10591 2.02571 1.48752 1.49361 1.99643 1.66985 2.48757 2.12356 1.66900 2.48237 2.13053 1.65480 2.48441 2.14121 1.65786 2.48210 2.14217 2.11846 2.11594 2.04808 2.03140 2.14599 2.10578 2.02537 2.14567 2.11183 2.02582 2.14414 2.11323 2.02187 2.14564 2.11554 2.01686 2.15435 2.11197 2.13073 2.06823 2.08420 2.12455 2.08318 2.07546 2.12479 2.08366 2.07473 2.11920 2.08659 2.07734 2.12133 2.08560 2.07625 2.09473 2.10350 2.08494 2.08577 2.09521 2.10220 2.09503 2.08625 2.10189 1.94125 1.94554 1.82909 1.91450 1.91559 1.91622 1.22234 -0.68347 3.05996 -3.09948 0.03752 1.05481 -1.08788 3.12358 -2.21721 -0.02871 1.97777 2.10388 -1.99081 0.01566 -0.09048 2.09802 -2.17869 0.03137 -3.03160 1.44487 -1.61810 -2.15455 1.06566 -0.01702 3.06481 -1.43564 1.64619 2.18191 -1.01945 1.17167 -1.92844 2.97942 -0.12068 -0.67469 2.50839 2.31773 -0.91133 0.03136 3.08548 -1.41632 1.63780 -2.27914 0.91648 -0.01716 -3.10472 1.42663 -1.66093 -0.03446 -3.11260 3.05096 -0.02718 3.08484 -0.06050 0.03520 -3.11013 0.01883 3.12107 -3.07958 0.02267 -3.09684 0.07155 -0.02545 -3.14025 -3.04089 0.10181 -0.00292 3.13978 3.07514 -0.08348 -0.00246 3.12211 0.02374 -3.11338 3.12540 -0.01172 3.10984 -0.02376 0.00812 -3.12548 -0.01528 3.12616 3.12996 -0.01178 0.01000 -3.12699 3.12535 -0.01164 0.02279 -3.12957 -3.11989 0.01094 -0.01293 3.13166 -3.13782 0.00678 -3.12994 0.00631 0.00682 -3.14012 0.00047 3.14016 3.13400 -0.00949 -0.01401 3.13830 3.12774 -0.00314 0.00928 -3.13529 -3.13689 0.00172 0.00215 3.13990 -3.13416 0.00359 -0.00577 3.13971 3.13774 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.006461 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.550526e-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 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 23 4 24 14 23 4 5 6 9 7 8 7 10 8 11 12 13 14 15 16 25 17 26 18 27 19 28 20 21 29 18 30 19 31 32 33 22 34 22 35 36 37 38 39 1.4242 0.9912 1.3983 1.4624 1.7007 1.5503 1.5526 1.4996 1.5459 1.534 1.4169 1.402 1.4149 1.3991 1.402 1.3984 1.4332 1.4171 1.4248 1.0954 1.4251 1.095 1.4242 1.0952 1.4251 1.0947 1.4153 1.4137 1.0946 1.4185 1.0964 1.4188 1.0967 1.0962 1.0964 1.4135 1.0941 1.4098 1.095 1.0958 1.1074 1.1078 1.0996 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 14 4 4 4 5 5 6 1 1 1 3 3 7 3 3 7 3 3 8 4 4 5 4 4 6 3 3 14 5 5 16 6 6 17 7 7 18 8 8 19 2 2 9 9 9 21 10 10 18 11 11 19 12 12 16 13 13 17 14 14 22 15 15 22 20 20 21 2 2 2 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 23 5 6 9 6 9 9 3 7 8 7 8 8 7 10 10 8 11 11 5 12 12 6 13 13 14 15 15 16 25 25 17 26 26 18 27 27 19 28 28 9 20 20 21 29 29 18 30 30 19 31 31 16 32 32 17 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 109.3448 118.5012 84.2222 83.7952 123.298 111.4966 119.601 122.9993 127.2191 120.6439 116.0619 85.2358 85.5755 114.4037 95.6728 142.525 121.672 95.6246 142.2314 122.0688 94.8136 142.3453 122.6791 94.9869 142.2133 122.7353 121.3721 121.2441 117.3445 116.3899 122.9437 120.6661 116.0459 122.9234 121.0126 116.0732 122.8316 121.0952 115.8465 122.9187 121.2277 115.5514 123.432 121.0162 122.0763 118.5086 119.4134 121.7291 119.3713 118.8996 121.7425 119.398 118.859 121.4208 119.5685 119.0079 121.5434 119.5115 118.9448 120.007 120.5318 119.4604 119.5094 120.0522 120.4383 120.0436 119.5369 120.4191 111.2231 111.4705 104.8123 109.6963 109.7452 109.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 23 23 14 14 14 5 5 5 6 6 6 9 9 9 4 4 6 6 9 9 4 4 5 5 9 9 4 4 5 5 6 6 1 1 3 3 8 8 1 1 3 3 7 7 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 4 4 5 5 4 4 6 6 3 3 15 15 3 3 14 14 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 2 2 9 9 9 9 29 29 10 10 30 30 11 11 31 31 14 14 34 34 15 15 35 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 4 4 4 14 14 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 3 7 8 9 20 37 38 39 1 7 8 1 7 8 1 7 8 7 10 7 10 7 10 8 11 8 11 8 11 14 15 14 15 14 15 5 12 5 12 5 12 6 13 6 13 6 13 4 12 4 12 16 25 16 25 4 13 4 13 17 26 17 26 18 27 18 27 19 28 19 28 2 20 2 20 21 29 21 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 22 34 22 34 22 35 22 35 12 32 12 32 13 33 13 33 21 36 21 36 20 36 20 69.7907 -39.4032 175.0769 -177.6289 2.1251 60.498 -62.2711 179.0247 -127.0091 -1.6304 113.3484 120.565 -114.0563 0.9225 -5.1699 120.2088 -124.8124 1.7814 -173.6399 82.7714 -92.6499 -123.4683 61.1104 -1.002 175.5347 -82.2792 94.2575 125.0027 -58.4606 67.093 -110.5647 170.6623 -6.9954 -38.7112 143.631 132.7847 -52.2803 1.7811 176.7161 -81.164 93.771 -130.6158 52.5749 -1.0102 -177.8195 81.7178 -95.0915 -1.9568 -178.283 174.7716 -1.5545 176.6706 -3.5258 2.0264 -178.1701 1.1086 178.785 -176.389 1.2874 -177.3864 4.153 -1.4546 -179.9152 -174.1788 5.8998 -0.1783 179.9003 176.091 -4.8679 -0.1294 178.9117 1.3782 -178.3823 179.1238 -0.6367 178.1944 -1.3317 0.4457 -179.0804 -0.8882 179.1207 179.3035 -0.6876 0.5755 -179.1617 179.0678 -0.6694 1.3137 -179.3042 -178.7635 0.6186 -0.7455 179.4372 -179.8042 0.3786 -179.3741 0.3175 0.3669 -179.9415 0.0195 179.9097 179.5414 -0.5683 -0.7982 179.8163 179.1929 -0.1926 0.5297 -179.652 -179.7318 0.0865 0.1189 179.9019 -179.576 0.2069 -0.3105 179.9085 179.7997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:23,16,17,18,19,21,22,10,11,12,13,15,20,5,6,7,8,9,14,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4s5;s4s6;s3;s5;s6;s7;s8;s2s9;s9;s10;s11;s12s16;s13s17;s14;s15;s20s21;s2;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.549405 0.000000 2.724176 2.762440 0.000000 1.379805 3.378727 1.686442 0.000000 3.325214 4.281089 1.519151 2.162492 0.000000 3.271842 2.631963 1.518318 2.157405 2.530591 0.000000 2.515974 4.646054 2.184249 1.518005 1.434272 2.928125 0.000000 2.446464 3.168070 2.186254 1.511064 2.926283 1.437017 2.571525 0.000000 3.279660 2.346993 1.473266 2.775962 2.593110 2.605495 3.373466 3.388159 0.000000 4.631899 5.432756 2.738422 3.507143 1.369344 3.620360 2.449946 4.172404 3.521461 0.000000 4.562760 3.078170 2.737145 3.501387 3.623121 1.368902 4.177612 2.451661 3.534547 4.442648 0.000000 3.446935 6.000697 3.526944 2.740827 2.454023 4.183796 1.367349 3.676231 4.658397 2.886467 5.339257 0.000000 3.354717 3.951503 3.528913 2.734109 4.184172 2.457801 3.680191 1.367200 4.674532 5.335644 2.890925 4.534207 0.000000 3.690454 1.373285 2.532131 3.517515 3.909831 3.083986 4.505676 3.805057 1.423489 4.907340 3.729551 5.837669 4.875671 0.000000 4.146593 3.623242 2.500065 3.735167 2.957168 3.836883 3.892211 4.611586 1.399908 3.442486 4.724013 4.963835 5.949214 2.409680 0.000000 5.184315 6.644150 3.885040 4.166522 2.368864 4.694071 2.753096 4.924175 4.768080 1.420787 5.556810 2.454313 5.953993 6.165778 4.614886 0.000000 5.094044 3.859471 3.882943 4.157683 4.693182 2.367532 4.927170 2.751424 4.784222 5.551525 1.421139 5.954199 2.455861 4.815832 6.050957 6.489301 0.000000 4.719931 6.877147 4.181861 3.882209 2.760251 4.917758 2.366644 4.733533 5.217131 2.457001 5.928456 1.421141 5.629284 6.545233 5.238997 1.389640 6.663441 0.000000 4.621809 4.223447 4.180474 3.873190 4.915144 2.760052 4.735604 2.364256 5.234033 5.920595 2.458246 5.627570 1.421471 5.284787 6.550843 6.660019 1.389529 6.541186 0.000000 4.770400 2.451531 3.821629 4.799871 5.060331 4.466787 5.712367 5.191633 2.468020 5.907723 4.992372 6.992183 6.230341 1.401471 2.801318 7.169369 6.073254 7.624718 6.599443 0.000000 5.129234 4.154414 3.792999 4.957391 4.355790 5.012850 5.234481 5.806941 2.443802 4.747979 5.771102 6.273011 7.102157 2.784118 1.400039 5.876298 7.092632 6.527340 7.651776 2.422412 0.000000 5.389644 3.700118 4.303873 5.391633 5.229356 5.263255 6.006296 6.042722 2.830859 5.831110 5.879653 7.169023 7.217996 2.412922 2.420786 7.035536 7.099116 7.606598 7.669377 1.397254 1.395036 0.000000 4.548245 1.448538 4.205842 4.633686 5.724285 3.907409 6.001968 4.276487 3.688412 6.879463 4.070423 7.334409 4.741048 2.424141 4.831490 8.089898 4.533658 8.281826 4.834586 2.852296 5.064061 4.248196 0.000000 0.986766 3.944718 2.968837 1.960303 3.390494 3.883421 2.673646 3.288481 3.228435 4.578444 5.218306 3.481587 4.307592 3.751799 3.785907 5.076363 5.910795 4.638057 5.547902 4.641434 4.665173 5.032760 4.958059 0.000000 5.432698 5.620852 3.170880 4.302425 2.161242 3.981346 3.451138 4.823907 3.656874 1.085397 4.563407 3.971676 5.985701 4.984779 3.392854 2.185718 5.783636 3.436794 6.379578 5.849732 4.554805 5.660273 7.033628 5.362798 0.000000 5.368342 3.391438 3.168200 4.296732 3.991747 2.159589 4.834336 3.452179 3.660167 4.576440 1.084738 5.997987 3.975536 3.819011 4.676781 5.803560 2.187197 6.400319 3.438183 4.908655 5.598888 5.694313 4.317413 5.910231 4.435901 0.000000 3.565424 6.552425 4.323696 3.179020 3.454276 4.852589 2.159728 4.054523 5.443929 3.972351 6.015850 1.085993 4.686994 6.505457 5.821004 3.436092 6.447753 2.187448 5.897065 7.659918 7.081345 7.902760 7.794504 3.637970 5.057453 6.783356 0.000000 3.472655 4.717156 4.325180 3.173444 4.855578 3.457442 4.062316 2.159416 5.455556 6.016395 3.976327 4.693311 1.085481 5.642980 6.688683 6.453186 3.437926 5.905020 2.189126 6.957635 7.830521 7.943157 5.384847 4.440838 6.775718 5.060863 4.591488 0.000000 4.405708 4.502466 2.714355 3.849369 2.558495 4.138153 3.568746 4.849769 2.158854 2.687815 5.077106 4.427083 6.212266 3.407816 1.091853 3.732733 6.407195 4.458720 6.872779 3.892964 2.151190 3.401971 5.800281 3.982609 2.645573 5.046026 5.352933 6.918336 0.000000 6.262029 7.576834 4.842464 5.246997 3.354658 5.624140 3.842618 5.953781 5.616565 2.163073 6.363032 3.435997 6.951175 7.026995 5.297266 1.089655 7.310492 2.149040 7.567188 7.951247 6.459696 7.695284 9.025277 6.111261 2.495538 6.488086 4.328326 7.467011 4.325915 0.000000 6.168386 4.592430 4.839932 5.237839 5.623879 3.352741 5.957407 3.840441 5.632474 6.358568 2.162335 6.952464 3.436527 5.564258 6.859792 7.311918 1.089165 7.572350 2.148242 6.721644 7.828385 7.765605 5.071138 6.979275 6.467018 2.496979 7.462182 4.329365 7.236122 8.054320 0.000000 5.569187 7.936389 5.262435 4.842600 3.848981 5.953874 3.352748 5.671886 6.284403 3.437761 6.933831 2.164368 6.452503 7.610831 6.242234 2.149514 7.584424 1.088886 7.381212 8.669466 7.486319 8.604576 9.328128 5.454506 4.327655 7.419134 2.499660 6.611803 5.409318 2.470341 8.472110 0.000000 5.465924 5.127894 5.260755 4.833496 5.950686 3.848387 5.673997 3.349947 6.301724 6.924764 3.438305 6.450696 2.163209 6.273111 7.630680 7.579883 2.149013 7.380593 1.088506 7.549561 8.712186 8.673734 5.540557 6.426333 7.395970 4.328620 6.603100 2.500604 7.957946 8.465422 2.469210 8.147218 0.000000 5.401587 2.740788 4.700851 5.552499 6.032711 5.124352 6.608286 5.783471 3.453549 6.933751 5.497802 7.909134 6.667807 2.170786 3.885910 8.204308 6.426931 8.618896 6.937445 1.084618 3.402129 2.152377 2.550827 5.346524 6.874145 5.407313 8.517969 7.359063 4.977492 9.004797 6.984243 9.666607 7.801628 0.000000 5.953600 5.240804 4.655825 5.788917 4.957096 5.949702 5.859045 6.738130 3.421186 5.108177 6.711958 6.749290 8.063370 3.870944 2.156632 6.107943 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0.000000 4.409615 1.462437 4.276970 4.595808 5.815012 4.115575 6.011950 4.376131 3.743245 7.034585 4.472313 7.357678 4.934558 2.458734 4.892347 8.216186 4.987168 8.354679 5.191717 2.878097 5.127104 4.291044 0.000000 0.991168 3.906816 3.093379 1.986443 3.461704 3.996202 2.678660 3.350976 3.430689 4.691866 5.372933 3.466086 4.361572 3.849873 4.106003 5.160772 6.047245 4.663914 5.637701 4.786690 4.996160 5.289713 4.899468 0.000000 5.557098 5.806663 3.228648 4.358003 2.199054 4.023721 3.468717 4.842119 3.730118 1.095407 4.577878 4.005456 6.001219 5.106787 3.417029 2.195870 5.778334 3.473685 6.384632 5.968170 4.603068 5.757630 7.238662 5.507970 0.000000 5.484221 3.773880 3.222453 4.348699 4.038970 2.195914 4.865097 3.467598 3.758157 4.598091 1.095043 6.032146 4.009007 4.051261 4.698645 5.809217 2.199579 6.421929 3.476378 5.136083 5.667366 5.849342 4.765365 6.086924 4.454173 0.000000 3.610143 6.531968 4.374996 3.221217 3.476611 4.876004 2.197768 4.074758 5.522605 4.005400 6.036758 1.095209 4.667165 6.526663 5.971261 3.473309 6.444577 2.199775 5.868464 7.701364 7.234100 8.009872 7.770890 3.567884 5.100480 6.818694 0.000000 3.509588 4.791474 4.371285 3.206698 4.872088 3.472340 4.078295 2.195002 5.556277 6.023061 4.008750 4.671558 1.094725 5.742095 6.819110 6.434426 3.475827 5.867128 2.201540 7.089763 7.991296 8.105199 5.507518 4.445323 6.793253 5.103653 4.555707 0.000000 4.648336 4.556675 2.736270 3.966977 2.589326 4.151307 3.667132 4.906865 2.164904 2.707587 5.052905 4.590649 6.292852 3.426854 1.094558 3.823016 6.402148 4.614777 6.918051 3.908347 2.171715 3.428309 5.858454 4.329291 2.584267 4.977249 5.541763 7.024812 0.000000 6.386087 7.723381 4.918699 5.315384 3.402244 5.661167 3.876567 5.968996 5.718030 2.182711 6.359415 3.460000 6.929918 7.141531 5.403087 1.096368 7.265238 2.171920 7.519463 8.072528 6.578889 7.827788 9.185035 6.209864 2.521243 6.496020 4.363119 7.442437 4.415696 0.000000 6.284963 4.996056 4.915609 5.303153 5.666858 3.397013 5.986376 3.873775 5.771132 6.357402 2.183575 6.950936 3.462073 5.830821 6.940772 7.272242 1.096675 7.538974 2.171996 7.007996 7.962185 7.986794 5.608297 7.131687 6.467697 2.527717 7.457431 4.365266 7.225249 8.002185 0.000000 5.669870 8.005839 5.337494 4.911575 3.890251 5.987272 3.399996 5.693337 6.386983 3.463782 6.937001 2.184262 6.423178 7.686602 6.391007 2.173005 7.545605 1.096248 7.325409 8.758599 7.641548 8.737137 9.399964 5.478163 4.361440 7.436955 2.530869 6.572494 5.582246 2.479925 8.423871 0.000000 5.557866 5.399180 5.332237 4.895553 5.982697 3.882368 5.700317 3.394962 6.438405 6.918989 3.464170 6.430302 2.184553 6.481921 7.750302 7.532672 2.172732 7.325521 1.096428 7.789011 8.878382 8.891183 5.922355 6.518292 7.396884 4.364569 6.574107 2.532774 8.012497 8.402683 2.478723 8.077378 0.000000 5.387375 2.750654 4.740116 5.547575 6.087260 5.262733 6.616586 5.864662 3.471870 7.044261 5.754571 7.948582 6.830095 2.184792 3.907870 8.304582 6.720214 8.693012 7.191505 1.094071 3.432755 2.171704 2.552640 5.436875 7.017052 5.693449 8.534201 7.490484 5.002364 9.135833 7.340541 9.745590 8.081900 0.000000 6.203635 5.318475 4.720179 5.922350 5.022207 6.033729 5.965327 6.849105 3.461981 5.176461 6.783428 6.915576 8.216348 3.922153 2.178985 6.221376 8.161393 6.993644 8.779536 3.440909 1.095021 2.179617 6.200286 5.755513 4.848739 6.516398 7.763518 8.946456 2.499614 6.667920 8.889949 7.891280 9.864532 4.339976 0.000000 6.493196 4.645509 5.455790 6.525408 6.360011 6.449288 7.127212 7.212355 3.956552 6.931097 7.052531 8.304534 8.423245 3.439764 3.436924 8.125392 8.282159 8.728271 8.882639 2.173979 2.180082 1.095827 4.937655 6.207154 6.700343 6.798600 9.023067 9.128561 4.339079 8.753436 8.930246 9.713337 9.886028 2.491855 2.519378 0.000000 4.432480 2.130136 4.781551 4.922615 6.256732 4.880098 6.338198 4.975862 4.101385 7.504857 5.429868 7.630640 5.583150 2.780244 5.102445 8.625788 5.968097 8.680210 6.033275 2.871223 5.163279 4.209846 1.107370 4.770377 7.766278 5.761727 7.967163 6.013088 6.101678 9.611635 6.650219 9.695645 6.750730 2.372378 6.189848 4.727674 0.000000 5.405470 2.133512 4.836082 5.440442 6.377769 4.631448 6.769779 5.144417 4.137039 7.482929 4.733594 8.151138 5.701690 2.796563 5.146042 8.755352 5.300127 9.043212 5.741919 2.870846 5.199017 4.225643 1.107787 5.855789 7.532613 4.789117 8.653215 6.375235 6.155405 9.662694 5.753238 10.114685 6.450239 2.338312 6.229160 4.734617 1.811176 0.000000 4.505364 2.042081 4.642677 4.701348 6.153030 4.157498 6.193469 4.198313 4.435899 7.424691 4.387292 7.487647 4.445009 3.326274 5.709881 8.538345 4.582244 8.567637 4.605228 3.947630 6.103267 5.355711 1.099608 5.163123 7.708187 4.834773 7.803896 4.928177 6.597732 9.538885 5.156145 9.584019 5.190402 3.647309 7.190418 6.033578 1.805037 1.805846 0.000000 0.3393910 0.2699726 0.1868962 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= 258 258 259 259 259 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 14535 NPrTT= 75222 LenC2= 13133 LenP2D= 42454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.54D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.587331269427 -958.696591613353 -0.109260343926 -958.866152172488 -0.169560559134 -958.881363998484 -0.015211825997 -958.902759094994 -0.021395096509 -958.905178921008 -0.002419826015 -958.905228421244 -0.000049500235 -958.905245573741 -0.000017152497 -958.905247660681 -0.000002086940 -958.905392723701 -0.000145063021 -958.905393425379 -0.000000701678 -958.905393242660 0.000000182720 -958.905393601247 -0.000000358587 -958.905393615781 -0.000000014534 -958.905393616343 -0.000000000562 -958.905393616447 -0.000000000104 -958.905393616456 -0.000000000010 -958.905393616 17 9.552786497852e+02 -5.948354558160e+03 2.176774954081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46581873e-01 2.00452134e-01 5.59794889e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 6 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 -0.012401188 -0.000982747 -0.029534811 0.002509421 -0.006289249 -0.003601974 -0.003131136 -0.001957774 0.000963455 -0.000879370 0.000073362 0.009334041 0.003498303 -0.008286982 -0.021989331 0.014972822 -0.004829782 -0.023039192 -0.017860642 0.000361409 0.021023054 -0.011007243 0.015110498 0.023461604 -0.003565263 0.004001754 0.000603675 0.005637152 0.008719634 0.012550082 -0.000432007 -0.008035278 0.012965756 0.017576199 0.005152788 -0.007196634 0.007076336 -0.014082919 -0.005714123 0.005923742 0.003255290 0.001464706 0.004660421 0.008881535 0.002041084 -0.003268051 0.005976852 0.015374408 -0.006847122 0.001305026 0.015566908 0.010092068 -0.001231496 -0.012777719 0.007075371 -0.007631912 -0.013132104 -0.001893259 -0.004323251 -0.000847629 -0.000287123 0.009707903 0.001395106 -0.010073887 0.006488704 0.000158132 0.013467459 -0.008228294 0.000266408 0.000426024 0.003164709 -0.001720296 -0.002577844 0.002405752 0.005977424 -0.003761795 0.000920304 0.006226732 0.003421882 -0.000903972 -0.005501904 0.002642027 -0.002565677 -0.005567193 0.002058881 -0.000004042 0.000326220 0.003022746 0.003102988 0.002127385 -0.000250001 -0.004587823 0.002933497 0.004430011 0.002710165 -0.000037298 0.001093485 -0.005509760 0.000384717 -0.004898991 -0.003756311 -0.001357144 -0.000818994 0.005606968 0.001053014 -0.003904683 0.001858197 -0.000083510 -0.006331060 0.000735756 -0.006323988 -0.008567622 -0.002103009 0.003987510 -0.006827065 -0.004229319 -0.001760067 0.029534811 0.008178421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.918894277310 -958.918921242065 -0.000026964755 -958.918920484078 0.000000757987 -958.919029045667 -0.000108561589 -958.919029356433 -0.000000310766 -958.919029285695 0.000000070738 -958.919029809722 -0.000000524027 -958.919029815042 -0.000000005321 -958.919029815655 -0.000000000613 -958.919029815816 -0.000000000160 -958.919029815776 0.000000000039 -958.919029816 11 9.540875238611e+02 -5.890681576200e+03 2.148696005141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785947 -18.771563 -9.970924 -9.960795 -9.945384 -9.925226 -9.912919 -9.911333 -9.910974 -9.910610 -9.910033 -9.909901 -9.908008 -9.904266 -9.902951 -9.902028 -9.900750 -9.900399 -9.899926 -9.899901 -9.899245 -9.899078 -9.896286 -0.964648 -0.945751 -0.822058 -0.772683 -0.770829 -0.737744 -0.691756 -0.680358 -0.675171 -0.671472 -0.668030 -0.629865 -0.606425 -0.589627 -0.557964 -0.548096 -0.535821 -0.523293 -0.512418 -0.495639 -0.477884 -0.466533 -0.455084 -0.427326 -0.421421 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0.95767 0.76238 0.81046 -0.00420 -0.00082 0.17480 1.17439 0.81394 0.75223 0.55638 0.93802 0.90356 0.77097 0.12242 0.10282 0.24908 1.17443 0.81415 0.75617 0.52700 0.88121 0.82362 0.88964 0.05332 0.21627 0.08498 1.17443 0.81416 0.75567 0.52482 0.78720 0.90471 0.90280 0.19149 0.07416 0.09403 1.17443 0.81416 0.75552 0.52924 0.90029 0.81879 0.87714 0.17002 0.16721 0.01254 1.17443 0.81416 0.75455 0.52846 0.79298 0.91834 0.88568 0.21420 0.15378 -0.00880 1.17431 0.81408 0.74512 0.53466 0.91138 0.91334 0.81567 0.11946 0.06397 0.27485 1.17437 0.81415 0.74934 0.53155 0.90619 0.92266 0.78966 -0.02204 0.15847 0.24232 1.17441 0.81411 0.75347 0.54332 0.93344 0.90034 0.76873 0.10280 0.03413 0.21769 1.17435 0.81430 0.74838 0.68829 0.81339 0.88592 0.93605 0.12320 0.18350 0.17008 0.48522 0.16087 0.51544 0.22885 0.51549 0.23708 0.51475 0.23270 0.51505 0.23369 0.51707 0.23489 0.51579 0.26025 0.51625 0.26373 0.51568 0.25879 0.51617 0.26303 0.51574 0.24838 0.51620 0.25906 0.51627 0.25973 0.51145 0.26748 0.51191 0.27278 0.51244 0.23672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C 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 -0.399512 -0.266537 -0.035836 -0.133364 0.186950 0.257217 0.146949 0.267886 0.308731 -0.423747 -0.432982 -0.398402 -0.417241 0.157444 -0.383808 -0.220791 -0.223486 -0.219342 -0.227779 -0.366831 -0.266677 -0.242440 -0.537445 0.353909 0.255705 0.247430 0.252546 0.251256 0.248036 0.223962 0.220023 0.225532 0.220793 0.235876 0.224744 0.224005 0.221069 0.215319 0.250837 0.00000 -4.19896757e-01 2.16267762e-01 2.55275392e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0673 0.5497 0.0649 1.2023 -115.5047 -120.6061 -128.7915 6.4458 0.1360 0.3469 6.1294 1.0280 -7.1574 6.4458 0.1360 0.3469 -26.0803 -35.8684 14.7259 9.7487 7.1061 -27.0918 18.2060 2.2782 18.5292 1.8139 -3859.4367 -3079.6083 -959.2251 152.9597 -1.6866 -70.4414 -14.0970 -9.3066 -109.5363 -1127.8492 -880.3047 -664.0279 39.1419 6.4456 38.8401 0 -958.9190298 7.694E-9 4.138E-5 4.5570837,0.7642711,-5.3213548,4.7922963,0.1011466,0.2579015 C01 [X(C21H16O2)] -0.4198968 0.2162678 0.0255275 @ -0.000087673 -0.000052796 0.000006766 0.000040467 -0.000076838 -0.000008807 -0.000055026 0.000076143 0.000007180 -0.000129758 0.000023457 -0.000107043 0.000058234 -0.000095239 -0.000034484 0.000089500 -0.000066355 -0.000072627 0.000067836 0.000012073 0.000152521 0.000073136 0.000072490 0.000145260 -0.000066721 -0.000045561 -0.000025633 -0.000016153 0.000034330 0.000004012 -0.000036429 -0.000005287 0.000016209 -0.000030204 0.000027133 -0.000064906 -0.000014005 -0.000037178 -0.000041834 0.000058343 0.000022559 0.000020241 -0.000035112 0.000041471 -0.000033401 0.000001992 0.000000832 -0.000009792 -0.000014154 0.000011229 0.000006482 -0.000016713 0.000014172 0.000013414 -0.000001295 0.000011078 -0.000009708 0.000002395 0.000093506 0.000015351 0.000036957 -0.000008897 0.000003249 -0.000038503 -0.000040102 -0.000016716 0.000008360 -0.000004962 -0.000022034 0.000055618 0.000013896 -0.000007346 0.000013888 0.000010466 0.000001336 0.000015683 -0.000013065 0.000006153 0.000020282 0.000001231 0.000016858 0.000009167 -0.000015666 0.000018832 0.000013662 -0.000013925 0.000009886 -0.000015980 0.000005322 0.000006321 -0.000000475 0.000011835 0.000012852 -0.000000898 -0.000004932 -0.000018131 0.000004426 0.000001458 -0.000011672 -0.000004660 -0.000014140 0.000008548 0.000012037 0.000001903 -0.000013132 -0.000004316 -0.000017819 -0.000003201 -0.000017147 0.000008059 0.000001883 -0.000016482 -0.000001041 0.000012587 0.000019717 0.000019157 0.000014527 284.22349999999983 AuxInfo=1/0/N:23,16,17,18,19,21,22,10,11,12,13,15,20,5,6,7,8,9,14,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4s5;s4s6;s3;s5;s6;s7;s8;s2s9;s9;s10;s11;s12s16;s13s17;s14;s15;s20s21;s2;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000228255 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,16,17,18,19,21,22,10,11,12,13,15,20,5,6,7,8,9,14,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4s5;s4s6;s3;s5;s6;s7;s8;s2s9;s9;s10;s11;s12s16;s13s17;s14;s15;s20s21;s2;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7575.inp" -scrdir="/scratch/" chk=000228255-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 000228255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000055 0.044837 0.015401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.045437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.9790553768 262 616 262 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,16,17,18,19,21,22,10,11,12,13,15,20,5,6,7,8,9,14,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4s5;s4s6;s3;s5;s6;s7;s8;s2s9;s9;s10;s11;s12s16;s13s17;s14;s15;s20s21;s2;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422202 0.000000 2.801955 2.817251 0.000000 1.424196 3.320774 1.700722 0.000000 3.400093 4.358509 1.550314 2.182901 0.000000 3.343936 2.817570 1.552586 2.175361 2.564774 0.000000 2.581162 4.643572 2.201242 1.545874 1.416939 2.943950 0.000000 2.510176 3.228823 2.200673 1.533957 2.936381 1.414865 2.588864 0.000000 3.389261 2.395417 1.499625 2.818100 2.636122 2.682446 3.409752 3.447624 0.000000 4.745876 5.573315 2.796242 3.559279 1.401995 3.656988 2.461585 4.187205 3.596991 0.000000 4.671004 3.425090 2.793255 3.550526 3.661964 1.399105 4.202698 2.461983 3.642301 4.456690 0.000000 3.519557 6.020039 3.581605 2.790561 2.473589 4.211560 1.402027 3.696494 4.738275 2.910274 5.360334 0.000000 3.420218 4.087965 3.578131 2.774764 4.204538 2.469293 3.697888 1.398449 4.780172 5.342280 2.914059 4.522683 0.000000 3.688921 1.398259 2.557508 3.503258 3.954640 3.203536 4.508665 3.863857 1.433228 5.003829 3.943553 5.876372 5.001894 0.000000 4.354547 3.684097 2.541949 3.838853 3.007577 3.897663 3.974465 4.692021 1.417082 3.504168 4.778303 5.099653 6.066892 2.434769 0.000000 5.298633 6.759012 3.947973 4.226773 2.402333 4.722025 2.780476 4.935658 4.853521 1.424755 5.552349 2.479268 5.936590 6.254324 4.712771 0.000000 5.201373 4.210657 3.943696 4.213660 4.723360 2.395711 4.948909 2.777433 4.904661 5.544705 1.425113 5.951927 2.481754 5.042526 6.125800 6.452272 0.000000 4.810819 6.945034 4.248171 3.937871 2.794392 4.946641 2.397769 4.745603 5.310079 2.483479 5.934366 1.424208 5.600706 6.614402 5.374566 1.418471 6.633141 0.000000 4.704413 4.487282 4.242680 3.921638 4.941475 2.786351 4.751864 2.392502 5.359600 5.917087 2.484215 5.607001 1.425054 5.479415 6.658812 6.621018 1.418771 6.494742 0.000000 4.806503 2.477657 3.857182 4.813695 5.109349 4.589720 5.730128 5.272125 2.479443 6.005123 5.205020 7.047094 6.383105 1.415296 2.813830 7.264313 6.313624 7.706526 6.818165 0.000000 5.337162 4.223806 3.850407 5.065559 4.416517 5.103680 5.319188 5.910297 2.476746 4.824192 5.869066 6.411003 7.252661 2.827165 1.413671 5.983913 7.214719 6.668330 7.803407 2.445609 0.000000 5.526102 3.752815 4.360001 5.463986 5.293555 5.379965 6.066379 6.146796 2.860742 5.929272 6.043360 7.274972 7.383727 2.449928 2.439120 7.147609 7.290733 7.728018 7.867854 1.413537 1.409787 0.000000 4.409615 1.462437 4.276969 4.595807 5.815012 4.115574 6.011950 4.376131 3.743245 7.034585 4.472313 7.357677 4.934557 2.458734 4.892347 8.216186 4.987167 8.354678 5.191717 2.878098 5.127104 4.291044 0.000000 0.991167 3.906815 3.093379 1.986442 3.461703 3.996201 2.678659 3.350976 3.430689 4.691866 5.372932 3.466085 4.361571 3.849872 4.106003 5.160772 6.047244 4.663914 5.637701 4.786690 4.996160 5.289713 4.899467 0.000000 5.557098 5.806663 3.228648 4.358003 2.199054 4.023720 3.468717 4.842119 3.730118 1.095406 4.577879 4.005455 6.001218 5.106787 3.417029 2.195871 5.778334 3.473685 6.384632 5.968170 4.603068 5.757629 7.238662 5.507969 0.000000 5.484222 3.773880 3.222452 4.348700 4.038971 2.195913 4.865097 3.467598 3.758156 4.598091 1.095044 6.032145 4.009007 4.051261 4.698644 5.809218 2.199580 6.421929 3.476379 5.136083 5.667366 5.849341 4.765365 6.086924 4.454173 0.000000 3.610143 6.531968 4.374996 3.221217 3.476611 4.876005 2.197768 4.074758 5.522605 4.005401 6.036758 1.095209 4.667165 6.526662 5.971261 3.473309 6.444577 2.199775 5.868465 7.701365 7.234100 8.009872 7.770890 3.567885 5.100480 6.818694 0.000000 3.509588 4.791474 4.371285 3.206698 4.872088 3.472340 4.078295 2.195001 5.556277 6.023061 4.008750 4.671557 1.094725 5.742095 6.819110 6.434425 3.475826 5.867127 2.201540 7.089764 7.991296 8.105198 5.507518 4.445323 6.793252 5.103653 4.555707 0.000000 4.648335 4.556675 2.736270 3.966977 2.589325 4.151307 3.667132 4.906865 2.164904 2.707587 5.052906 4.590649 6.292852 3.426854 1.094558 3.823015 6.402148 4.614776 6.918052 3.908347 2.171716 3.428309 5.858455 4.329290 2.584267 4.977249 5.541762 7.024811 0.000000 6.386087 7.723380 4.918698 5.315384 3.402244 5.661167 3.876567 5.968995 5.718029 2.182711 6.359415 3.460000 6.929918 7.141530 5.403087 1.096368 7.265238 2.171919 7.519462 8.072528 6.578889 7.827787 9.185034 6.209863 2.521242 6.496020 4.363118 7.442436 4.415695 0.000000 6.284963 4.996055 4.915609 5.303153 5.666858 3.397013 5.986376 3.873774 5.771131 6.357401 2.183574 6.950935 3.462072 5.830821 6.940771 7.272242 1.096675 7.538974 2.171996 7.007996 7.962185 7.986793 5.608296 7.131686 6.467696 2.527717 7.457431 4.365266 7.225249 8.002184 0.000000 5.669870 8.005839 5.337495 4.911575 3.890252 5.987273 3.399997 5.693337 6.386983 3.463783 6.937002 2.184263 6.423178 7.686603 6.391007 2.173004 7.545605 1.096248 7.325409 8.758599 7.641549 8.737136 9.399964 5.478163 4.361441 7.436956 2.530869 6.572494 5.582246 2.479925 8.423871 0.000000 5.557867 5.399180 5.332237 4.895554 5.982697 3.882369 5.700318 3.394962 6.438405 6.918989 3.464170 6.430302 2.184553 6.481921 7.750302 7.532672 2.172732 7.325522 1.096428 7.789012 8.878382 8.891182 5.922355 6.518292 7.396885 4.364570 6.574108 2.532774 8.012497 8.402683 2.478723 8.077378 0.000000 5.387375 2.750654 4.740116 5.547576 6.087260 5.262733 6.616586 5.864663 3.471870 7.044261 5.754571 7.948581 6.830095 2.184792 3.907870 8.304582 6.720214 8.693013 7.191506 1.094071 3.432755 2.171704 2.552641 5.436875 7.017052 5.693449 8.534202 7.490484 5.002365 9.135833 7.340541 9.745591 8.081901 0.000000 6.203634 5.318475 4.720179 5.922349 5.022207 6.033729 5.965327 6.849104 3.461981 5.176460 6.783428 6.915575 8.216347 3.922153 2.178985 6.221376 8.161393 6.993644 8.779536 3.440909 1.095021 2.179617 6.200286 5.755513 4.848738 6.516397 7.763518 8.946455 2.499614 6.667919 8.889949 7.891280 9.864531 4.339976 0.000000 6.493196 4.645509 5.455790 6.525408 6.360011 6.449288 7.127212 7.212356 3.956552 6.931097 7.052531 8.304534 8.423245 3.439765 3.436924 8.125392 8.282159 8.728272 8.882639 2.173979 2.180081 1.095828 4.937656 6.207154 6.700343 6.798600 9.023067 9.128561 4.339079 8.753436 8.930246 9.713337 9.886028 2.491855 2.519379 0.000000 4.432480 2.130136 4.781552 4.922615 6.256732 4.880098 6.338198 4.975862 4.101386 7.504857 5.429868 7.630640 5.583150 2.780245 5.102446 8.625788 5.968096 8.680211 6.033275 2.871224 5.163280 4.209847 1.107370 4.770376 7.766278 5.761727 7.967163 6.013088 6.101679 9.611635 6.650219 9.695646 6.750730 2.372378 6.189848 4.727675 0.000000 5.405470 2.133513 4.836082 5.440442 6.377769 4.631448 6.769780 5.144418 4.137040 7.482929 4.733594 8.151137 5.701690 2.796563 5.146042 8.755353 5.300128 9.043213 5.741919 2.870847 5.199018 4.225643 1.107788 5.855789 7.532614 4.789117 8.653216 6.375235 6.155406 9.662694 5.753238 10.114685 6.450239 2.338313 6.229160 4.734617 1.811177 0.000000 4.505364 2.042082 4.642677 4.701348 6.153030 4.157498 6.193469 4.198313 4.435900 7.424691 4.387292 7.487646 4.445009 3.326274 5.709881 8.538345 4.582244 8.567638 4.605228 3.947631 6.103268 5.355711 1.099608 5.163123 7.708187 4.834773 7.803896 4.928177 6.597733 9.538885 5.156145 9.584020 5.190403 3.647309 7.190418 6.033578 1.805037 1.805846 0.000000 C21H16O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,16,17,18,19,21,22,10,11,12,13,15,20,5,6,7,8,9,14,3,4,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4s5;s4s6;s3;s5;s6;s7;s8;s2s9;s9;s10;s11;s12s16;s13s17;s14;s15;s20s21;s2;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3393910 0.2699726 0.1868962 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= 14535 NPrTT= 75222 LenC2= 13133 LenP2D= 42454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.54D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 259 259 259 259 259 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.623814806555 -958.716501585241 -0.092686778685 -958.873508548750 -0.157006963510 -958.887221648552 -0.013713099802 -958.916044759415 -0.028823110863 -958.918849879051 -0.002805119636 -958.918908607524 -0.000058728474 -958.918928453700 -0.000019846176 -958.918931084907 -0.000002631207 -958.919024615573 -0.000093530666 -958.919024892338 -0.000000276765 -958.919024959115 -0.000000066777 -958.919025171965 -0.000000212850 -958.919025191587 -0.000000019621 -958.919025192488 -0.000000000902 -958.919025192536 -0.000000000047 -958.919025192572 -0.000000000036 -958.919025193 17 9.540875678877e+02 -5.890681737572e+03 2.148696089115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629018. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.17D+02 1.05D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.03D+02 2.11D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.59D-01 5.65D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.83D-04 1.14D-03. 93 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.85D-08 1.94D-05. 13 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.23D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 4.42D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 577 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.099 -2.361 260.730 12.188 13.740 173.862 429.110 0.788 490.716 45.703 61.766 375.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4718.700S Sat Jan 6 23:13:03 2018 -18.78596 -18.77157 -9.97092 -9.96080 -9.94538 -9.92523 -9.91291 -9.91133 -9.91097 -9.91061 -9.91004 -9.90990 -9.90801 -9.90426 -9.90295 -9.90203 -9.90075 -9.90039 -9.89992 -9.89990 -9.89923 -9.89908 -9.89628 -0.96465 -0.94575 -0.82206 -0.77268 -0.77083 -0.73774 -0.69176 -0.68036 -0.67517 -0.67147 -0.66803 -0.62986 -0.60642 -0.58963 -0.55796 -0.54810 -0.53582 -0.52329 -0.51242 -0.49564 -0.47789 -0.46653 -0.45508 -0.42733 -0.42142 -0.42053 -0.40788 -0.40277 -0.39790 -0.39463 -0.39079 -0.38689 -0.37746 -0.36997 -0.36313 -0.35668 -0.34711 -0.33378 -0.32790 -0.32597 -0.31734 -0.31466 -0.30766 -0.30348 -0.28667 -0.27868 -0.27402 -0.27131 -0.25928 -0.23878 -0.23000 -0.22706 -0.21723 -0.20478 -0.19891 -0.17970 -0.05358 -0.04695 -0.03848 -0.02682 -0.02171 -0.01747 0.04703 0.05209 0.06591 0.09242 0.09405 0.09654 0.10068 0.10444 0.11385 0.11505 0.12116 0.12754 0.13253 0.13501 0.13851 0.14783 0.15136 0.15632 0.16538 0.16843 0.17267 0.17519 0.17729 0.18749 0.19315 0.20114 0.20677 0.21027 0.21867 0.22294 0.22875 0.23370 0.23531 0.24550 0.25402 0.25965 0.26349 0.26845 0.27219 0.27784 0.27961 0.28373 0.29149 0.29977 0.30558 0.31438 0.31753 0.33038 0.33720 0.34468 0.34773 0.34858 0.35187 0.35461 0.36327 0.36829 0.37029 0.37235 0.37610 0.38322 0.38721 0.39358 0.39751 0.40206 0.40759 0.41348 0.41543 0.42489 0.43020 0.43450 0.43863 0.44184 0.44950 0.45662 0.46329 0.46623 0.47319 0.48567 0.49148 0.49452 0.50611 0.50921 0.51780 0.53205 0.54960 0.55832 0.56137 0.56342 0.59060 0.60420 0.60859 0.61379 0.61818 0.62366 0.63094 0.63364 0.64033 0.65613 0.66022 0.67102 0.67702 0.70926 0.71763 0.72274 0.72636 0.73571 0.76539 0.77989 0.80331 0.82624 0.84086 0.85313 0.86544 0.87908 0.89825 0.90551 0.91527 0.92208 0.92822 0.94192 0.94952 0.95492 0.96789 0.98611 0.99319 1.01499 1.02858 1.03898 1.05317 1.05939 1.08355 1.09889 1.12822 1.13841 1.14033 1.16415 1.17694 1.18653 1.20522 1.21628 1.22680 1.25429 1.27291 1.29602 1.30247 1.33146 1.35554 1.38588 1.42678 1.45879 1.48393 1.50312 1.77998 1.82115 22.27304 22.41746 22.45106 22.52118 22.53009 22.57263 22.57878 22.57994 22.59146 22.60087 22.64016 22.67659 22.68311 22.68559 22.69097 22.70539 22.71903 22.77298 22.79985 22.80774 22.83182 41.55463 41.58123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C 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 -0.399546 -0.266472 -0.035823 -0.133353 0.186915 0.257136 0.146885 0.267941 0.308797 -0.423682 -0.432882 -0.398398 -0.417348 0.157143 -0.383721 -0.220830 -0.223498 -0.219356 -0.227750 -0.366671 -0.266678 -0.242446 -0.537432 0.353916 0.255692 0.247431 0.252546 0.251282 0.248011 0.223981 0.220026 0.225538 0.220783 0.235885 0.224729 0.224010 0.221078 0.215336 0.250826 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 O O C C C C C C C C C C C C C C C C C C C C C -0.045631 -0.266472 -0.035823 -0.133353 0.186915 0.257136 0.146885 0.267941 0.308797 -0.167991 -0.185452 -0.145852 -0.166065 0.157143 -0.135710 0.003152 -0.003472 0.006182 -0.006967 -0.130786 -0.041949 -0.018437 0.149808 0.00000 -4.08702683e-01 -2.37286052e-01 -1.61462967e-02 2.47099251e+02 -2.36090043e+00 2.60729685e+02 1.21881960e+01 1.37403361e+01 1.73862481e+02 -6.0259 -0.0004 -0.0003 0.0007 3.8083 5.3840 31.3675 52.6173 58.2461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2126 52.5957 58.2344 68.0560 102.1224 114.5809 140.3062 152.9574 159.8676 183.2088 185.1512 231.3719 264.7819 283.7510 298.3693 304.5710 333.9352 358.6669 400.1029 408.2572 432.2866 445.2471 474.9467 498.6161 500.7961 538.4900 548.0187 567.3029 609.3272 620.7573 637.0934 678.2642 689.8421 702.8180 732.7301 741.0582 753.7491 755.4396 756.3715 771.2765 780.3008 801.2766 853.3480 865.4542 875.0601 882.7758 925.2712 930.3733 938.0808 941.1482 949.1227 973.3206 982.3207 985.3703 986.7416 999.4965 1002.1728 1032.5158 1047.7013 1073.3334 1088.5495 1111.8312 1117.2280 1127.1485 1139.2040 1152.5104 1156.8593 1167.2348 1174.7282 1188.8662 1209.5182 1227.7381 1258.0385 1267.0156 1270.4619 1294.5534 1318.5095 1378.5791 1397.9385 1404.7922 1424.7899 1432.5528 1438.3993 1442.1746 1443.9193 1451.2113 1467.0431 1469.9652 1487.9869 1585.2078 1595.6087 1601.0490 1605.9955 1612.6950 1622.3825 2958.0554 3046.3069 3119.7857 3121.9562 3127.1801 3128.6853 3134.2839 3136.0396 3144.0774 3146.4938 3149.8751 3158.9970 3159.8049 3160.9998 3169.8077 3550.7210 4.4096 4.5434 4.9977 4.9077 3.2946 3.9832 3.9482 4.1443 4.5333 4.4640 4.6094 1.4423 3.9615 2.8356 5.3910 3.8332 4.0296 1.3312 3.0237 4.1827 4.3340 3.6761 5.1651 4.4287 4.3701 4.3656 4.2687 4.7245 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