Gaussian 09 GINC-KIMIK2075 CBGUSER 000203485 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 262.20469999999983 0 1 AuxInfo=1/0/N:21,16,17,14,15,8,9,6,7,19,20,18,11,12,13,10,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:42NNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s3s10;s4s10;s11;s11;s14;s15;s16s17;s5s12;s5s13;s18;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s3;s3;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-880.inp" -scrdir="/scratch/" chk=000203485.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 000203485 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 6 7 10 8 9 11 12 36 37 13 38 39 19 20 8 22 23 9 24 25 26 27 28 29 12 13 14 15 19 20 16 30 17 31 18 32 18 33 21 34 35 40 41 42 1.4994 1.5002 1.4535 1.5014 1.4976 1.4461 1.4024 1.0155 1.0083 1.411 1.0108 1.0149 1.3464 1.3482 1.5411 1.1124 1.1123 1.5425 1.1113 1.1116 1.1125 1.1107 1.1123 1.1118 1.4226 1.4171 1.4129 1.4048 1.4254 1.4239 1.3908 1.0888 1.3979 1.0868 1.407 1.0889 1.4002 1.0889 1.4943 1.0927 1.0926 1.099 1.0995 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 7 8 8 9 12 12 36 13 13 38 19 1 1 1 8 8 22 1 1 1 9 9 24 2 2 2 6 6 26 2 2 2 7 7 28 1 1 12 2 2 14 3 3 10 4 4 10 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 5 5 12 5 5 13 18 18 18 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 10 10 9 11 11 36 37 37 38 39 39 20 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 13 13 14 15 15 10 19 19 10 20 20 16 30 30 17 31 31 18 32 32 18 33 33 17 21 21 12 34 34 13 35 35 40 41 42 41 42 42 111.401 112.1776 112.5771 110.1835 112.9278 115.4915 116.2113 116.9437 113.4727 115.9763 116.4586 112.2462 118.7729 109.0473 113.0502 107.9615 109.5505 109.7423 107.4351 109.0835 107.9726 113.5753 109.8417 109.5095 106.7912 108.9508 112.0226 109.2571 109.947 109.4832 107.1414 108.8147 108.5446 112.7726 109.0038 109.8636 107.7695 115.5894 126.4694 117.9352 116.7325 123.8837 119.2692 121.6232 119.5148 118.7066 122.3346 118.8092 118.7132 120.1679 119.7476 120.0733 120.0905 121.0332 118.876 120.649 119.6654 119.6845 120.7447 119.241 120.0138 119.0757 119.9085 121.0155 122.8224 116.4317 120.7402 122.9928 116.2133 120.788 111.3664 111.1151 112.7301 107.3012 107.0156 107.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 36 36 37 37 38 38 39 39 20 20 19 19 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 13 13 1 1 12 12 2 2 15 15 2 2 14 14 3 3 10 10 4 4 10 10 11 11 30 30 11 11 31 31 14 14 32 32 15 15 33 33 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 19 19 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 12 13 12 13 6 26 27 6 26 27 7 28 29 7 28 29 14 15 14 15 10 19 10 19 10 20 10 20 12 34 13 35 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 3 19 3 19 4 20 4 20 16 30 16 30 17 31 17 31 5 34 5 34 5 35 5 35 18 32 18 32 18 33 18 33 17 21 17 21 16 21 16 21 40 41 42 40 41 42 58.746 -63.3705 177.9281 -174.0206 63.8628 -54.8385 -58.8676 -178.1958 63.5803 174.1163 54.7881 -63.4358 114.9066 -66.0115 -118.4922 60.5897 61.3662 -60.5027 -179.0628 -167.8385 70.2926 -48.2674 -61.3856 -179.885 60.7781 169.1875 50.6881 -68.6487 68.8865 -115.0426 -163.0375 13.0333 16.0134 -168.578 154.453 -30.1383 162.6334 -21.7715 27.1635 -157.2414 0.304 -178.8353 -1.0024 179.8736 -58.8654 64.2536 -178.2959 65.3399 -171.5412 -54.0906 -176.9333 -53.8144 63.6362 59.0831 177.2933 -64.8265 177.2441 -64.5457 53.3345 -65.7763 52.4338 170.314 -8.1916 176.3638 172.6441 -2.8006 -1.2994 -176.8985 177.7634 2.1642 176.1671 -2.6158 -0.0939 -178.8768 -175.4489 4.7659 0.5282 -179.257 -173.9134 5.1898 1.6295 -179.2673 -176.0214 3.0637 -0.2648 178.8203 -0.2305 -179.839 178.5485 -1.0601 -0.646 179.6091 179.1437 -0.6011 0.12 -179.7021 179.7285 -0.0936 0.3192 -179.8607 -179.9378 -0.1178 -56.8332 62.7314 -177.1368 123.3482 -117.0872 3.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12007 LenP2D= 38070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.34D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00480 0.00543 0.00723 0.00769 0.00846 0.01118 0.01246 0.01539 0.01560 0.01575 0.01607 0.01652 0.01725 0.01752 0.01800 0.01827 0.01884 0.01934 0.01969 0.02013 0.02062 0.02084 0.02090 0.02105 0.02128 0.02146 0.02247 0.02601 0.03231 0.03924 0.04419 0.04690 0.05322 0.05639 0.06060 0.06234 0.07180 0.07193 0.07932 0.08430 0.08893 0.08920 0.08988 0.09220 0.10008 0.12682 0.13463 0.15454 0.15738 0.15998 0.15999 0.15999 0.16000 0.16004 0.16009 0.16031 0.16057 0.16067 0.16100 0.16224 0.17041 0.20096 0.21863 0.21975 0.22551 0.23082 0.23153 0.23431 0.23537 0.24201 0.25006 0.25024 0.25271 0.27271 0.28435 0.29582 0.29686 0.30824 0.32013 0.32311 0.32330 0.32364 0.32407 0.32410 0.32447 0.32534 0.32821 0.33315 0.33641 0.33760 0.33864 0.34054 0.34458 0.34528 0.34538 0.34941 0.34966 0.35321 0.36273 0.38352 0.39271 0.40294 0.41291 0.41776 0.41927 0.43159 0.43665 0.44739 0.45022 0.45093 0.45276 0.45391 0.45917 0.46306 0.46971 0.47460 0.50410 0.53788 0.54898 RFO step: Lambda=-6.15643904D-07. 1 2 3 0.00162609 0.00000134 0.00000000 0.00001695 0.00001693 0.00001693 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80054 2.79863 2.73963 2.80183 2.78830 2.69249 2.61947 1.92761 1.91741 2.63625 1.91970 1.91713 2.56571 2.56431 2.90826 2.11190 2.08603 2.91388 2.08608 2.11245 2.10907 2.08052 2.08567 2.11071 2.70288 2.69591 2.69822 2.69257 2.69927 2.70265 2.65781 2.06974 2.66987 2.06736 2.68494 2.07441 2.67303 2.07370 2.87088 2.07283 2.07473 2.09113 2.09212 2.08623 1.96065 2.05457 2.05401 1.96327 2.07653 2.07655 2.04350 2.12099 2.11870 2.09156 2.12438 2.06718 2.07509 1.91189 1.96600 1.89562 1.89084 1.91655 1.88253 1.92927 1.89661 1.96404 1.91247 1.88119 1.87927 1.93818 1.92227 1.91920 1.89482 1.90784 1.88041 1.93227 1.90479 1.94507 1.88755 1.90393 1.88884 2.04789 2.16978 2.06551 2.10447 2.13165 2.04656 2.07654 2.13379 2.07285 2.12827 2.09092 2.06400 2.11321 2.09589 2.07365 2.11033 2.10470 2.06793 2.12639 2.07443 2.08226 2.12800 2.07312 2.08197 2.04178 2.11549 2.12591 2.13961 2.03926 2.10432 2.14931 2.03744 2.09643 1.94752 1.94626 1.94312 1.86773 1.87859 1.87679 0.99654 -1.10921 3.08979 -2.81586 1.36157 -0.72262 -0.99119 -3.09051 1.11310 2.82099 0.72167 -1.35790 1.92061 -1.22011 -1.92768 1.21478 0.97387 -1.12572 3.08776 -2.76192 1.42168 -0.64803 -0.95551 -3.03116 1.16695 2.78028 0.70464 -1.38044 0.75445 -2.42215 -3.01981 0.08677 -0.00084 3.14005 3.14149 -0.00080 -3.14134 0.00158 -0.01215 3.13077 -0.00035 3.14159 0.00011 -3.14149 -0.97038 1.14540 -3.09094 1.18043 -2.98697 -0.94012 -3.05077 -0.93499 1.11186 0.94912 3.03516 -1.19738 3.03892 -1.15823 0.89242 -1.20393 0.88211 2.93275 0.00011 -3.14080 3.14088 -0.00003 0.00023 3.14052 -3.14048 -0.00019 3.10907 -0.00057 0.00083 -3.10881 -3.09738 0.06722 0.01031 -3.10828 -3.14058 0.00065 0.00031 3.14154 3.14047 -0.00111 0.00016 -3.14143 -0.00894 -3.13519 3.10109 -0.02515 -0.01392 -3.14041 3.10514 -0.02135 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-0.00004 0.00002 0.00003 0.00011 0.00053 0.00054 0.00062 -0.00013 -0.00017 -0.00012 -0.00081 -0.00084 -0.00079 -0.00018 -0.00006 0.00044 0.00057 -0.00009 -0.00001 0.00001 -0.00031 -0.00023 -0.00021 -0.00004 0.00001 0.00007 0.00006 0.00011 0.00017 0.00201 0.00071 0.00186 0.00056 -0.00032 0.00032 0.00190 0.00254 0.00242 0.00245 -0.00190 -0.00187 0.00024 -0.00032 -0.00011 -0.00006 0.00019 0.00007 0.00002 0.00036 0.00024 0.00019 -0.00003 -0.00016 -0.00020 0.00011 0.00026 0.00001 0.00027 0.00042 0.00017 0.00003 0.00019 -0.00006 0.00074 0.00011 0.00062 -0.00001 0.00003 0.00000 0.00016 0.00013 -0.00061 -0.00049 0.00062 0.00075 0.00068 0.00050 -0.00057 -0.00076 -0.00083 -0.00025 -0.00019 0.00040 -0.00011 -0.00016 -0.00008 -0.00013 -0.00023 -0.00008 -0.00035 -0.00020 0.00013 -0.00010 0.00031 0.00008 -0.00023 0.00001 -0.00038 -0.00015 0.00028 0.00004 0.00050 0.00027 0.00072 0.00076 0.00077 0.00097 0.00100 0.00102 -0.00026 -0.00028 -0.00014 0.00045 -0.00010 0.00012 -0.00003 0.00006 -0.00018 -0.00015 -0.00010 -0.00005 0.00023 -0.00019 0.00004 0.00005 0.00008 0.00000 0.00006 -0.00006 -0.00002 -0.00008 0.00013 -0.00001 0.00035 -0.00020 0.00015 -0.00012 -0.00030 0.00016 -0.00011 -0.00005 0.00004 0.00001 0.00002 -0.00004 -0.00009 -0.00003 0.00005 -0.00001 0.00000 -0.00006 -0.00003 -0.00005 0.00027 0.00012 -0.00007 -0.00023 0.00008 -0.00061 -0.00097 0.00010 0.00087 -0.00003 -0.00004 0.00006 0.00012 0.00014 0.00018 0.00009 -0.00015 0.00005 -0.00031 -0.00008 -0.00001 0.00008 0.00001 0.00017 -0.00017 -0.00013 -0.00016 0.00010 0.00003 0.00018 -0.00003 -0.00010 -0.00002 0.00009 0.00005 0.00017 -0.00020 -0.00001 -0.00014 0.00015 0.00027 -0.00030 -0.00001 -0.00058 0.00070 -0.00011 0.00009 0.00000 -0.00009 0.00005 -0.00016 0.00009 -0.00001 -0.00006 0.00008 -0.00010 0.00015 -0.00005 -0.00002 0.00000 0.00002 0.00009 -0.00004 -0.00006 -0.00003 -0.00030 0.00033 -0.00004 -0.00006 0.00010 -0.00013 0.00002 0.00000 0.00007 0.00005 0.00001 -0.00038 -0.00040 -0.00019 0.00003 0.00000 0.00022 0.00014 0.00018 0.00035 -0.00035 -0.00031 -0.00014 -0.00139 -0.00124 -0.00082 -0.00067 0.00024 0.00038 0.00045 -0.00119 -0.00105 -0.00098 -0.00062 -0.00061 -0.00041 0.00055 0.00056 0.00076 0.00317 0.00182 0.00179 0.00044 0.00109 0.00152 -0.00006 0.00036 0.00185 0.00180 0.00174 0.00170 0.00038 0.00002 -0.00013 -0.00010 0.00031 0.00006 0.00015 0.00052 0.00027 0.00036 0.00009 -0.00016 -0.00007 0.00040 0.00035 0.00024 0.00035 0.00029 0.00018 0.00025 0.00019 0.00008 0.00033 -0.00007 0.00019 -0.00022 0.00025 0.00029 0.00041 0.00045 -0.00040 0.00002 0.00089 0.00131 0.00041 0.00024 -0.00089 -0.00106 -0.00063 -0.00026 -0.00021 0.00016 -0.00025 -0.00028 -0.00029 -0.00032 -0.00026 -0.00011 -0.00069 -0.00053 0.00026 0.00004 0.00044 0.00021 -0.00038 -0.00015 -0.00053 -0.00030 0.00038 0.00015 0.00061 0.00038 0.00073 0.00074 0.00077 0.00097 0.00098 0.00100 2.80028 2.79835 2.73949 2.80229 2.78819 2.69261 2.61943 1.92767 1.91723 2.63610 1.91961 1.91707 2.56594 2.56412 2.90831 2.11194 2.08612 2.91389 2.08614 2.11239 2.10906 2.08043 2.08580 2.11070 2.70323 2.69571 2.69837 2.69245 2.69898 2.70281 2.65770 2.06969 2.66991 2.06737 2.68496 2.07437 2.67294 2.07367 2.87093 2.07282 2.07473 2.09108 2.09209 2.08618 1.96092 2.05469 2.05393 1.96304 2.07661 2.07594 2.04252 2.12109 2.11957 2.09154 2.12434 2.06724 2.07521 1.91203 1.96618 1.89570 1.89069 1.91660 1.88222 1.92918 1.89660 1.96412 1.91248 1.88136 1.87911 1.93805 1.92212 1.91930 1.89486 1.90802 1.88038 1.93217 1.90477 1.94517 1.88760 1.90410 1.88864 2.04788 2.16964 2.06566 2.10474 2.13135 2.04655 2.07596 2.13449 2.07274 2.12836 2.09091 2.06391 2.11327 2.09573 2.07375 2.11032 2.10463 2.06801 2.12629 2.07458 2.08221 2.12799 2.07312 2.08199 2.04187 2.11545 2.12585 2.13958 2.03896 2.10465 2.14927 2.03738 2.09653 1.94739 1.94628 1.94311 1.86780 1.87864 1.87680 0.99616 -1.10961 3.08960 -2.81584 1.36157 -0.72240 -0.99105 -3.09033 1.11345 2.82063 0.72136 -1.35805 1.91921 -1.22135 -1.92851 1.21411 0.97411 -1.12534 3.08821 -2.76311 1.42063 -0.64901 -0.95614 -3.03177 1.16654 2.78083 0.70520 -1.37968 0.75762 -2.42033 -3.01802 0.08722 0.00025 3.14156 3.14143 -0.00044 -3.13950 0.00338 -0.01040 3.13247 0.00003 -3.14157 -0.00002 -3.14159 -0.97007 1.14546 -3.09079 1.18095 -2.98670 -0.93977 -3.05068 -0.93515 1.11179 0.94953 3.03551 -1.19714 3.03926 -1.15794 0.89260 -1.20368 0.88230 2.93284 0.00045 -3.14087 3.14108 -0.00025 0.00048 3.14081 -3.14007 0.00026 3.10867 -0.00055 0.00171 -3.10750 -3.09696 0.06746 0.00942 -3.10934 -3.14121 0.00039 0.00010 -3.14148 3.14023 -0.00139 -0.00013 3.14144 -0.00920 -3.13530 3.10041 -0.02569 -0.01366 -3.14037 3.10557 -0.02114 0.00524 -3.13147 3.13127 -0.00544 0.00610 -3.14042 3.13273 -0.01378 -0.98895 1.09872 -3.08825 2.15777 -2.03774 0.05847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000037 0.006564 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.584544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 6 7 10 8 9 11 12 36 37 13 38 39 19 20 8 22 23 9 24 25 26 27 28 29 12 13 14 15 19 20 16 30 17 31 18 32 18 33 21 34 35 40 41 42 1.482 1.481 1.4497 1.4827 1.4755 1.4248 1.3862 1.02 1.0146 1.395 1.0159 1.0145 1.3577 1.357 1.539 1.1176 1.1039 1.542 1.1039 1.1179 1.1161 1.101 1.1037 1.1169 1.4303 1.4266 1.4278 1.4248 1.4284 1.4302 1.4065 1.0953 1.4128 1.094 1.4208 1.0977 1.4145 1.0974 1.5192 1.0969 1.0979 1.1066 1.1071 1.104 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 7 8 8 9 12 12 36 13 13 38 19 1 1 1 8 8 22 1 1 1 9 9 24 2 2 2 6 6 26 2 2 2 7 7 28 1 1 12 2 2 14 3 3 10 4 4 10 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 5 5 12 5 5 13 18 18 18 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 10 10 9 11 11 36 37 37 38 39 39 20 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 13 13 14 15 15 10 19 19 10 20 20 16 30 30 17 31 31 18 32 32 18 33 33 17 21 21 12 34 34 13 35 35 40 41 42 41 42 42 112.3369 117.7179 117.6861 112.4873 118.9765 118.9774 117.0837 121.5236 121.3927 119.8378 121.718 118.4406 118.8939 109.5434 112.6435 108.6109 108.3373 109.8103 107.8608 110.5389 108.6676 112.5313 109.5764 107.7842 107.6745 111.0494 110.138 109.9622 108.5655 109.3114 107.7394 110.7109 109.1363 111.4445 108.1486 109.087 108.2224 117.3357 124.319 118.3452 120.5773 122.1346 117.2593 118.977 122.2573 118.7657 121.941 119.8007 118.2583 121.0783 120.0854 118.8116 120.9132 120.5901 118.4839 121.8332 118.8562 119.3048 121.9256 118.7808 119.2881 116.9852 121.2085 121.8057 122.5904 116.8411 120.5685 123.1464 116.7368 120.1168 111.5847 111.5127 111.3323 107.0132 107.6355 107.5321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 36 36 37 37 38 38 39 39 20 20 19 19 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 13 13 1 1 12 12 2 2 15 15 2 2 14 14 3 3 10 10 4 4 10 10 11 11 30 30 11 11 31 31 14 14 32 32 15 15 33 33 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 19 19 20 20 8 8 8 8 8 8 8 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0.0065 -179.9546 179.9594 -0.0017 0.0133 179.9384 -179.9361 -0.011 178.1365 -0.0325 0.0473 -178.1217 -177.4667 3.8514 0.5906 -178.0913 -179.9418 0.0374 0.018 -180.0028 179.936 -0.0637 0.0092 180.0095 -0.5122 -179.6331 177.6797 -1.4412 -0.7977 -179.932 177.9113 -1.223 0.3218 -179.411 179.4388 -0.294 0.3275 -179.9414 179.4576 -0.8113 -56.7044 62.9099 -176.9876 123.5758 -116.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20469999999983 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9.824341 11.496448 11.837444 10.119536 0.000000 9.180747 6.313668 11.178771 10.702682 13.440890 8.498866 8.520797 7.196264 7.212417 10.604817 4.922806 11.529044 11.266883 4.236104 4.506667 2.912144 3.279538 2.183392 12.918185 12.695662 1.107104 8.392863 9.243767 9.277649 8.421337 7.580877 6.813918 6.851904 7.582066 4.974985 5.387779 2.868199 3.514766 13.693300 13.317388 10.201382 11.943729 11.378180 9.709809 1.779638 0.000000 9.166626 6.329595 10.856071 11.044122 13.450277 8.693063 8.432525 7.298530 6.979920 10.609195 4.925827 11.375839 11.433329 4.648788 4.083449 3.477029 2.672727 2.178760 12.791148 12.839737 1.103985 8.790813 9.455223 9.042172 8.516131 7.467822 7.118205 6.568511 7.117173 5.601206 4.738194 3.835216 2.419702 13.473453 13.557828 9.851911 11.529011 11.809130 10.092503 1.784244 1.783488 0.000000 1.0466554 0.1153603 0.1115808 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11945 LenP2D= 37847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -894.527752365886 -894.631015039155 -0.103262673269 -894.805894504843 -0.174879465688 -894.813850408887 -0.007955904044 -894.836180588744 -0.022330179857 -894.837194357294 -0.001013768550 -894.837238596205 -0.000044238911 -894.837251963316 -0.000013367111 -894.837197577139 0.000054386177 -894.837202839079 -0.000005261940 -894.837200522552 0.000002316527 -894.837203692212 -0.000003169660 -894.837203750232 -0.000000058019 -894.837203751138 -0.000000000906 -894.837203751314 -0.000000000176 -894.837203751350 -0.000000000036 -894.837203751369 -0.000000000019 -894.837203751 17 8.907585799968e+02 -5.294705507537e+03 1.902306722708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. 1.68210689e+00 -1.47162956e-01 -1.13219450e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001794797 0.017763317 -0.002934260 0.000413785 -0.017785700 0.003890395 0.004476637 0.007860975 0.008249907 0.002538952 -0.007046945 -0.006367580 -0.009320622 0.001429875 0.001117120 0.001661317 -0.014875901 -0.002715829 0.003166615 -0.009018157 0.004753828 -0.002614665 0.013129867 -0.004087680 0.000343239 0.011331010 -0.000349336 -0.001942499 -0.014620114 0.000996224 -0.014723472 0.009800339 -0.001846998 -0.007042815 -0.006739403 -0.006445811 -0.000546359 0.010112511 0.005276222 -0.002187977 0.000160530 -0.002945910 -0.006774746 -0.002536156 0.005079772 0.000977387 0.001070430 -0.004341187 0.002441882 -0.001762158 0.001846140 0.007411303 -0.002060484 0.001644760 0.001897572 -0.004740740 -0.000209528 0.002501884 0.002105865 -0.000234526 0.011173665 0.000231449 0.000150914 0.003226075 0.001070598 -0.000476720 0.001538825 0.001857245 0.003901138 0.001839798 0.000264686 -0.003497586 0.000911196 -0.000504642 -0.001789552 -0.000764929 -0.001116996 0.002627402 -0.001700083 -0.000603514 0.004173288 -0.001445108 -0.001360665 -0.003960436 -0.000904377 -0.002445269 -0.001814090 -0.003249528 0.003056643 -0.001721736 -0.003545622 -0.002037229 0.003348531 0.003112960 0.002997478 -0.003390321 0.003480989 -0.002607254 0.002860610 -0.000928566 -0.003168808 -0.000121717 0.000158122 0.003975468 -0.000482653 0.008849316 0.005053249 -0.002472272 -0.010409945 -0.008543254 -0.000495917 -0.007629693 0.008665872 0.001607619 0.006147207 0.000571339 0.002280695 0.002409692 -0.000496962 -0.004474554 0.002840255 0.004421714 -0.000035421 0.000417534 -0.002860106 0.003407055 0.017785700 0.005350791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.850799715002 -894.850840803230 -0.000041088228 -894.850840422893 0.000000380337 -894.850611101131 0.000229321762 -894.850614842052 -0.000003740920 -894.850612901062 0.000001940990 -894.850615305056 -0.000002403994 -894.850615356771 -0.000000051715 -894.850615357656 -0.000000000886 -894.850615357791 -0.000000000134 -894.850615357798 -0.000000000007 -894.850615358 11 8.903202808861e+02 -5.276161934170e+03 1.893284525854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014767 -14.009268 -14.006922 -13.999220 -13.979682 -9.947374 -9.943531 -9.939824 -9.934637 -9.933979 -9.933588 -9.933178 -9.925554 -9.904692 -9.903927 -9.902649 -9.897756 -9.897346 -9.897322 -9.895901 -9.886928 -0.880964 -0.861406 -0.835288 -0.833479 -0.813687 -0.765440 -0.708061 -0.705591 -0.684260 -0.668137 -0.655840 -0.638834 -0.598798 -0.597494 -0.564006 -0.557251 -0.539145 -0.530653 -0.509291 -0.490615 -0.488521 -0.479751 -0.453614 -0.441386 -0.430915 -0.426055 -0.424968 -0.412181 -0.404002 -0.395900 -0.392724 -0.390988 -0.375932 -0.372698 -0.370578 -0.365323 -0.357870 -0.347457 -0.333909 -0.330817 -0.324592 -0.319545 -0.316191 -0.311097 -0.304464 -0.297647 -0.287573 -0.270064 -0.238071 -0.219147 -0.186985 -0.184521 -0.181815 -0.162974 -0.162761 -0.033844 -0.032073 -0.019009 -0.003724 0.038972 0.061573 0.069745 0.081709 0.088377 0.091071 0.097340 0.100783 0.104850 0.107195 0.115966 0.123003 0.125442 0.128759 0.134868 0.139322 0.144207 0.149689 0.157627 0.159293 0.169624 0.171152 0.173427 0.176297 0.180054 0.186028 0.187612 0.189269 0.197577 0.202181 0.211802 0.215288 0.225726 0.228452 0.239105 0.241791 0.250144 0.254684 0.261582 0.265055 0.269607 0.278742 0.285200 0.289580 0.293251 0.298076 0.303592 0.315068 0.319865 0.332080 0.336338 0.344205 0.345402 0.350451 0.355918 0.358469 0.362944 0.372672 0.373761 0.381210 0.390893 0.395806 0.401792 0.404391 0.411824 0.415927 0.422007 0.428518 0.432731 0.436595 0.437387 0.439807 0.442060 0.455503 0.457633 0.460451 0.475347 0.484510 0.489358 0.495929 0.507219 0.527815 0.530433 0.537894 0.560953 0.575501 0.591216 0.610468 0.620288 0.626929 0.638863 0.641112 0.660745 0.662714 0.665359 0.675713 0.683727 0.700246 0.723442 0.747166 0.749809 0.772965 0.789841 0.809172 0.822610 0.834010 0.858501 0.864220 0.887433 0.898360 0.917330 0.921635 0.928036 0.937193 0.948884 0.967368 0.967963 0.979398 1.004803 1.017257 1.025554 1.033540 1.036681 1.041382 1.050510 1.069726 1.088853 1.107205 1.110604 1.114377 1.122703 1.145470 1.150243 1.163758 1.179131 1.191779 1.219768 1.241123 1.269890 1.272173 1.277654 1.292035 1.333928 1.356583 1.391808 1.472182 1.489416 1.496569 1.509136 1.573450 1.595549 22.310603 22.353172 22.530412 22.548094 22.571360 22.582507 22.601639 22.620910 22.631579 22.642919 22.664000 22.668922 22.674491 22.718358 22.739733 22.792378 31.490101 31.519207 31.536754 31.570915 31.581341 22.047429 22.046831 22.048445 22.046582 22.047003 15.955695 15.955494 15.956967 15.957367 15.957570 15.957377 15.957709 15.955480 15.954519 15.954714 15.956457 15.954830 15.954666 15.955184 15.954685 15.956323 1.687834 1.778286 1.883150 1.894746 1.981151 1.520103 1.456079 1.637169 1.677158 1.588659 1.755117 1.597265 1.621995 1.458032 1.576875 1.597550 1.455282 1.460189 1.327386 1.366368 1.186653 1.510478 1.353461 1.480010 1.282892 1.186894 1.112929 1.616942 1.350867 1.324036 1.456559 1.362179 1.238536 1.171478 1.400618 0.938129 1.166644 1.171330 1.208831 1.361800 1.161927 1.305265 1.433962 1.216993 1.453959 1.303646 1.390921 1.454835 1.310239 1.128533 1.809029 1.579477 1.832259 1.492760 1.553348 1.713912 1.385105 1.520261 1.659268 1.349275 1.280280 1.582581 1.346580 1.293440 1.380568 1.229458 1.419897 1.606418 1.192998 1.268305 1.265734 1.240519 1.211504 1.395661 1.443271 1.459973 1.284808 1.246038 1.297165 1.336044 1.335130 1.269562 1.548440 1.306860 0.967255 1.116189 1.243309 1.499152 1.302056 1.554184 1.800092 1.556590 1.721892 1.511122 1.386628 1.270064 1.447138 1.354337 1.512013 1.489243 1.398496 1.471602 1.356465 1.419966 1.559790 1.694325 1.650203 1.674393 1.336218 1.716131 1.564746 1.655272 1.637302 1.512529 1.646652 1.749940 2.240072 2.154269 2.224718 2.189125 2.273299 1.945998 2.263809 1.671383 1.788496 1.997652 1.974995 2.001051 2.164468 2.170494 2.333441 2.015193 2.098347 2.216070 2.334666 2.045851 2.013651 1.919293 2.247575 1.880619 2.203021 1.931524 1.953812 2.044469 2.639705 2.997943 2.284033 2.525700 2.823925 3.024585 2.289791 2.293446 2.232873 2.022868 2.205454 2.178981 2.340853 2.239798 2.219727 2.153671 2.289339 2.360374 2.720687 2.616834 2.613063 2.696042 2.662940 2.746885 3.071358 2.872061 2.880211 2.697383 2.920723 2.929219 2.732531 2.995030 2.925611 3.025825 2.807592 2.878566 3.042529 2.850673 2.954817 2.949162 2.559006 2.748645 2.861555 2.615985 2.728926 2.687087 2.694557 2.961294 2.832794 2.885815 2.609337 2.791341 2.676817 2.737361 2.680932 2.603054 2.710110 2.959544 2.763423 3.540218 2.986763 3.703451 3.675370 2.928928 4.256551 4.197077 57.409738 57.410680 57.407853 57.412825 57.412272 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15922 0.83105 0.80649 0.79001 0.91201 1.24165 0.90349 0.09655 0.45013 0.06278 1.15918 0.83106 0.81260 0.75270 0.93106 1.21596 0.92076 0.08869 0.41140 0.05275 1.15902 0.83139 0.81181 0.75470 0.98963 0.95447 1.21383 0.20989 0.17611 0.56307 1.15901 0.83142 0.80764 0.76745 0.97792 0.95426 1.22767 0.20069 0.19206 0.56697 1.15977 0.83037 0.89149 0.72175 1.17664 0.93257 0.81111 0.29421 -0.11553 0.28251 1.17433 0.81416 0.73133 0.63091 0.87262 0.91612 0.84146 0.07344 0.19328 0.12334 1.17433 0.81412 0.72926 0.64997 0.87145 0.91918 0.83915 0.07257 0.19714 0.11938 1.17431 0.81413 0.73179 0.64089 0.87560 0.92484 0.83574 0.07429 0.19402 0.11623 1.17430 0.81417 0.73061 0.64391 0.87627 0.92325 0.84157 0.07708 0.19956 0.11518 1.17422 0.81413 0.74324 0.30448 0.80310 0.91108 0.89973 -0.12848 -0.01690 0.26820 1.17441 0.81408 0.76485 0.32068 0.82656 0.81883 0.92186 -0.10853 0.12364 -0.12038 1.17443 0.81388 0.76505 0.36907 0.93143 0.86007 0.77045 -0.12678 -0.03281 0.19203 1.17442 0.81391 0.76527 0.35173 0.93209 0.85338 0.77936 -0.14674 -0.04639 0.19188 1.17433 0.81410 0.74730 0.53094 0.92093 0.80981 0.89789 0.09578 0.23579 0.15505 1.17432 0.81410 0.74615 0.53734 0.91922 0.81393 0.89941 0.04295 0.25249 0.17222 1.17440 0.81404 0.75050 0.55546 0.91885 0.79223 0.89840 0.07906 0.23153 0.15118 1.17441 0.81401 0.75083 0.55943 0.91854 0.79104 0.89721 0.14051 0.23394 0.15858 1.17439 0.81409 0.75438 0.38530 0.89360 0.80228 0.88580 -0.12017 0.13172 -0.16912 1.17426 0.81422 0.74736 0.51303 0.88724 0.89653 0.84448 0.17997 0.16907 0.26835 1.17426 0.81420 0.74609 0.52877 0.88418 0.89855 0.84648 0.17795 0.17454 0.26938 1.17420 0.81433 0.72323 0.72857 0.87351 0.92399 0.93046 0.15214 0.23680 0.25443 0.51338 0.30114 0.51333 0.25643 0.51342 0.25448 0.51360 0.30265 0.51073 0.28336 0.51673 0.27034 0.51473 0.26261 0.51056 0.29060 0.51775 0.26531 0.51893 0.24823 0.51662 0.25968 0.51723 0.25881 0.51619 0.25720 0.51601 0.26357 0.48375 0.19577 0.49595 0.20619 0.49521 0.19962 0.49553 0.19511 0.50871 0.26564 0.50830 0.26422 0.51158 0.26650 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.253367 -0.176160 -0.663934 -0.685075 0.015100 -0.370990 -0.386562 -0.381854 -0.395906 0.227203 0.464000 0.283179 0.331100 -0.381928 -0.372127 -0.365665 -0.438489 0.447745 -0.494504 -0.514396 -0.811660 0.185482 0.230238 0.232101 0.183749 0.205908 0.212923 0.222669 0.198831 0.216938 0.232840 0.223698 0.223963 0.226609 0.220415 0.320486 0.297861 0.305170 0.309357 0.225653 0.227482 0.221919 0.00000 1.46226004e+00 4.47912918e-02 -2.97762654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7167 0.1138 -0.0757 3.7192 -157.7118 -109.5003 -121.9228 -0.9776 -0.5814 -2.5875 -28.0002 20.2114 7.7888 -0.9776 -0.5814 -2.5875 288.4897 2.6966 2.3380 -83.6439 2.1678 -1.0930 22.6754 -0.6900 0.4956 -15.2863 -12731.5051 -708.1423 -616.0243 27.0210 -23.5947 5.7500 52.6729 -6.1477 25.5116 -1834.1165 -2033.2779 -284.3784 -39.3974 -2.7205 -0.0009 0 -894.8506154 8.328E-9 5.551E-5 -20.8174505,15.0266476,5.7908029,-0.7268231,-0.4322855,-1.9237363 C01 [X(C16H21N5)] 1.46226 0.0447913 -0.0297763 @ 0.000033917 0.000095878 0.000025711 -0.000009599 0.000031608 0.000096892 0.000038857 -0.000130839 0.000029276 -0.000050855 -0.000002056 -0.000046930 0.000041793 0.000159787 0.000014808 -0.000037518 -0.000073853 0.000128076 -0.000059781 0.000004348 -0.000142998 -0.000040048 -0.000005568 -0.000092231 0.000039227 -0.000069740 -0.000080316 0.000054040 0.000109933 0.000042977 -0.000037632 -0.000085978 0.000034857 -0.000206433 -0.000151624 -0.000052525 0.000153558 -0.000022410 0.000023744 0.000105167 0.000039514 -0.000029280 -0.000070060 0.000039478 -0.000027249 -0.000008628 0.000016270 -0.000040370 0.000058393 0.000005142 -0.000004756 -0.000031251 -0.000005491 0.000013661 0.000171462 -0.000102297 0.000000727 -0.000143558 -0.000065593 -0.000022428 0.000012255 0.000003909 -0.000000451 0.000006850 -0.000000716 -0.000030253 -0.000014401 0.000016394 -0.000031317 -0.000004485 0.000009506 0.000023751 -0.000011540 -0.000002752 0.000013400 0.000005760 0.000010772 -0.000002462 -0.000027123 -0.000032086 0.000017731 0.000043429 -0.000000201 0.000034561 0.000022512 0.000026156 0.000018039 0.000026748 0.000011418 0.000030869 -0.000028319 0.000013558 0.000013847 0.000005125 -0.000002960 0.000014499 -0.000007525 0.000016779 -0.000003815 -0.000035296 0.000017955 0.000005468 -0.000004874 -0.000011184 0.000000634 0.000003456 0.000088166 0.000023524 -0.000011170 0.000061523 -0.000022232 0.000021905 -0.000026770 0.000034606 -0.000013263 -0.000007205 -0.000015566 -0.000006167 0.000013186 0.000007606 0.000007431 -0.000001062 0.000011596 0.000007644 0.000009102 -0.000015681 262.20469999999983 AuxInfo=1/0/N:21,16,17,14,15,8,9,6,7,19,20,18,11,12,13,10,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:42NNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s3s10;s4s10;s11;s11;s14;s15;s16s17;s5s12;s5s13;s18;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s3;s3;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000203485 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H21N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 262.20469999999983 0 1 AuxInfo=1/0/N:21,16,17,14,15,8,9,6,7,19,20,18,11,12,13,10,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:42NNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s3s10;s4s10;s11;s11;s14;s15;s16s17;s5s12;s5s13;s18;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s3;s3;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1643.inp" -scrdir="/scratch/" chk=000203485-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 000203485 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000506 0.000099 0.102293 0.026710 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.125325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.7065270248 252 588 252 76 76 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20469999999983 AuxInfo=1/0/N:21,16,17,14,15,8,9,6,7,19,20,18,11,12,13,10,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:42NNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s3s10;s4s10;s11;s11;s14;s15;s16s17;s5s12;s5s13;s18;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s3;s3;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876184 0.000000 2.768589 5.046991 0.000000 2.982052 4.987142 4.892102 0.000000 4.297931 7.166258 3.711041 3.703780 0.000000 1.481984 2.491165 3.726338 3.347876 5.171594 0.000000 1.480971 2.482738 3.730961 3.342342 5.171697 2.461261 0.000000 2.467930 1.482665 4.388237 4.741322 6.554577 1.538987 2.893673 0.000000 2.484610 1.475503 4.414182 4.740652 6.567542 2.911886 1.541960 2.459448 0.000000 1.449750 4.316812 2.426562 2.467216 2.850120 2.509318 2.508025 3.796352 3.810179 0.000000 4.296423 1.424803 6.304184 6.292764 8.590076 3.790962 3.787772 2.505030 2.498830 5.740175 0.000000 2.460065 5.227798 1.386163 3.748771 2.443949 3.506400 3.508342 4.588597 4.608305 1.430300 6.607485 0.000000 2.543449 5.162914 3.716960 1.395041 2.451346 3.272735 3.269152 4.726931 4.733455 1.426612 6.567113 2.453274 0.000000 5.194332 2.477615 7.263586 6.917163 9.409501 4.321939 4.915211 3.017203 3.813277 6.596195 1.427839 7.517492 7.317451 0.000000 5.172979 2.493981 6.930398 7.256716 9.413896 4.972959 4.386133 3.729354 2.900767 6.595927 1.424846 7.357981 7.480351 2.435682 0.000000 6.565814 3.767769 8.550537 8.261359 10.805224 5.726332 6.185807 4.384785 4.962713 7.981663 2.467815 8.876877 8.704670 1.406451 2.807152 0.000000 6.554468 3.782417 8.280424 8.547097 10.814661 6.233894 5.780894 4.904752 4.310802 7.986862 2.468740 8.750439 8.844700 2.805262 1.412835 2.417314 0.000000 7.188578 4.317211 9.039982 9.029027 11.483046 6.587918 6.588807 5.207624 5.202391 8.633130 2.892981 9.464509 9.425594 2.470791 2.471957 1.420811 1.414505 0.000000 3.768142 6.606165 2.464808 4.188298 1.357716 4.737088 4.738743 5.943280 5.960938 2.460163 8.002518 1.428393 2.795018 8.884708 8.758709 10.258575 10.157489 10.872573 0.000000 3.817085 6.555871 4.168913 2.444316 1.356977 4.572220 4.570223 6.043891 6.051968 2.452061 7.969774 2.782810 1.430180 8.723251 8.856157 10.116398 10.234482 10.839881 2.337782 0.000000 8.707681 5.836222 10.512751 10.497205 13.002193 8.082726 8.086010 6.690557 6.687222 10.152306 4.412157 10.973495 10.932770 3.862979 3.869941 2.561943 2.563969 1.519203 12.384933 12.350334 0.000000 2.172673 2.791848 4.672396 2.881744 5.455418 1.117568 2.794254 2.167869 3.357391 2.975109 3.975330 4.205981 3.265023 4.319717 5.228975 5.703269 6.417288 6.655197 5.286251 4.606549 8.118728 0.000000 2.111636 3.440455 3.563987 3.704418 4.928922 1.103881 3.402853 2.176820 3.895237 2.649597 4.642797 3.355452 3.400567 5.010531 5.858505 6.386753 7.073087 7.335930 4.456096 4.485545 8.800115 1.795621 0.000000 2.111503 3.430037 3.574003 3.695880 4.930140 3.403597 1.103908 3.874721 2.176449 2.648694 4.638155 3.360473 3.395282 5.871676 4.992485 7.081540 6.380754 7.336907 4.460475 4.482761 8.804830 3.800590 4.210590 0.000000 2.170631 2.787288 4.674666 2.870840 5.451450 2.794249 1.117861 3.348842 2.163377 2.970772 3.976164 4.204897 3.257013 4.963055 4.629924 6.205201 5.944901 6.660568 5.284377 4.600094 8.126728 2.664717 3.799650 1.793751 0.000000 2.750059 2.140871 3.912822 5.422694 6.631887 2.169757 3.319208 1.116073 2.763613 3.983444 2.966912 4.435198 5.139701 3.565254 3.951009 4.802698 5.102412 5.491715 5.817422 6.344150 6.935008 3.083309 2.457398 4.103348 4.043784 0.000000 3.418030 2.127203 5.299874 5.289091 7.292453 2.168240 3.884388 1.100963 3.408414 4.639079 2.657826 5.460370 5.421961 2.598377 4.024239 3.916152 4.976347 4.971431 6.752925 6.721797 6.377100 2.447150 2.527390 4.915086 4.153638 1.790673 0.000000 3.420725 2.112565 5.343684 5.243056 7.290837 3.879885 2.157767 3.403602 1.103688 4.637531 2.655032 5.480661 5.398227 4.012617 2.624304 4.968275 3.943059 4.977848 6.768096 6.703264 6.388232 4.124700 4.917525 2.528794 2.402982 3.780050 4.223229 0.000000 2.803348 2.151679 3.979880 5.447354 6.676657 3.382402 2.179813 2.800952 1.116942 4.032020 2.961444 4.492235 5.176033 4.302757 3.110964 5.363125 4.478385 5.473799 5.869500 6.382033 6.916324 4.090108 4.176302 2.450140 3.082507 2.640888 3.802171 1.799074 0.000000 5.034404 2.716044 7.173409 6.518694 9.070705 3.915572 5.007442 2.786618 4.178396 6.345709 2.192306 7.314028 6.966209 1.095258 3.437454 2.159272 3.899761 3.448948 8.623432 8.343481 4.720587 3.782532 4.468607 6.052400 4.988908 3.478591 2.040063 4.555242 4.743155 0.000000 5.004256 2.753141 6.545659 7.178653 9.089676 5.121905 4.055469 4.041939 2.564449 6.355870 2.193975 7.018249 7.289517 3.439970 1.094000 3.900302 2.160373 3.445214 8.392225 8.608920 4.723815 5.481090 6.038645 4.440980 4.413885 4.139055 4.585357 2.101753 2.577411 4.363315 0.000000 7.321850 4.637766 9.328572 8.851814 11.476938 6.328527 7.059671 5.046803 5.929631 8.698516 3.452201 9.617659 9.355814 2.161788 3.904757 1.097728 3.417310 2.179560 10.972837 10.754440 2.766520 6.216310 6.885286 8.009090 7.021119 5.492139 4.377872 5.987776 6.359136 2.464188 4.998011 0.000000 7.301187 4.657525 8.874167 9.327855 11.490591 7.134192 6.415023 5.837805 4.930533 8.704831 3.452057 9.403190 9.588326 3.902490 2.166373 3.417881 1.097353 2.173406 10.798830 10.952470 2.772252 7.359164 7.993962 6.872436 6.608016 5.949557 6.001560 4.414989 4.978015 4.997078 2.462993 4.333513 0.000000 4.656238 7.410954 2.735562 5.283962 2.095574 5.614208 5.616978 6.708293 6.728279 3.461998 8.772147 2.199346 3.891490 9.676376 9.467251 11.028004 10.854329 11.602471 1.096892 3.314855 13.101325 6.258330 5.250526 5.257054 6.257747 6.432669 7.521073 7.546499 6.486996 9.443708 9.053606 11.753086 11.454227 0.000000 4.728771 7.332404 5.266255 2.687075 2.094587 5.365674 5.362863 6.869137 6.873987 3.453207 8.720481 3.880305 2.196939 9.411585 9.630028 10.792193 10.984908 11.549470 3.315161 1.097901 13.044619 5.210285 5.296845 5.292420 5.202719 7.271355 7.472776 7.443916 7.303941 8.984051 9.412594 11.387824 11.714321 4.185592 0.000000 2.329371 4.167351 1.020046 4.954529 4.503046 3.184719 3.190712 3.560923 3.590263 2.566532 5.360875 2.061422 3.983497 6.340604 5.962599 7.595331 7.294302 8.051117 3.362361 4.727564 9.514182 4.219687 3.182990 3.194963 4.223756 3.001123 4.512429 4.564394 3.076863 6.319397 5.607813 8.395218 7.894909 3.744416 5.814543 0.000000 3.781334 5.937702 1.014649 5.800810 4.051954 4.683381 4.688579 5.255927 5.282712 3.359776 7.130409 2.102785 4.549950 8.090204 7.680912 9.336785 8.996930 9.781234 2.700908 4.772614 11.224288 5.651396 4.419152 4.430314 5.654350 4.649742 6.131991 6.183796 4.715133 8.022990 7.250754 10.114300 9.538097 2.546255 5.849163 1.774333 0.000000 3.997524 5.894996 5.776627 1.015864 3.990150 4.288481 4.282645 5.677557 5.674304 3.380220 7.148632 4.547190 2.094836 7.701728 8.112335 9.014092 9.365371 9.805892 4.743547 2.635937 11.244933 3.698780 4.576870 4.567374 3.687568 6.401195 6.143165 6.089539 6.421444 7.258212 8.052389 9.553396 10.144568 5.813921 2.441974 5.917318 6.639196 0.000000 2.685674 4.166074 5.061959 1.014500 4.551611 2.835819 2.820444 4.065566 4.055814 2.705600 5.404355 4.118734 2.112694 5.992800 6.387781 7.312322 7.637737 8.079257 4.830290 3.375219 9.532339 2.192206 3.429033 3.407064 2.167485 4.876571 4.569840 4.506418 4.891020 5.620039 6.383621 7.903310 8.440109 5.920568 3.700045 4.916215 6.037749 1.744369 0.000000 9.164072 6.332705 10.830445 11.066259 13.448300 8.439361 8.690782 6.989117 7.284501 10.607638 4.928568 11.362624 11.443151 4.214178 4.534811 2.872542 3.318202 2.183892 12.779488 12.847573 1.106580 8.532003 9.047663 9.445696 8.805387 7.134495 6.568864 7.119458 7.429569 4.951507 5.418540 2.798324 3.572135 13.454896 13.572383 9.824341 11.496447 11.837443 10.119536 0.000000 9.180748 6.313668 11.178771 10.702682 13.440890 8.498866 8.520797 7.196264 7.212417 10.604817 4.922806 11.529044 11.266883 4.236104 4.506666 2.912144 3.279538 2.183392 12.918185 12.695661 1.107105 8.392862 9.243767 9.277649 8.421337 7.580877 6.813918 6.851904 7.582065 4.974985 5.387779 2.868199 3.514766 13.693300 13.317388 10.201382 11.943728 11.378180 9.709808 1.779638 0.000000 9.166626 6.329595 10.856071 11.044121 13.450277 8.693062 8.432525 7.298530 6.979920 10.609195 4.925827 11.375839 11.433329 4.648789 4.083448 3.477029 2.672727 2.178759 12.791148 12.839736 1.103985 8.790812 9.455222 9.042172 8.516131 7.467821 7.118205 6.568510 7.117172 5.601206 4.738193 3.835216 2.419702 13.473453 13.557828 9.851910 11.529010 11.809130 10.092502 1.784243 1.783488 0.000000 C16H21N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20469999999983 AuxInfo=1/0/N:21,16,17,14,15,8,9,6,7,19,20,18,11,12,13,10,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2/rA:42NNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s3s10;s4s10;s11;s11;s14;s15;s16s17;s5s12;s5s13;s18;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s20;s3;s3;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0466556 0.1153603 0.1115808 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= 14196 NPrTT= 72135 LenC2= 11945 LenP2D= 37847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -894.546393289095 -894.646922820255 -0.100529531160 -894.816141064146 -0.169218243891 -894.823425607907 -0.007284543760 -894.849386209395 -0.025960601488 -894.850412010611 -0.001025801216 -894.850452777689 -0.000040767077 -894.850467217307 -0.000014439618 -894.850622528924 -0.000155311617 -894.850625665411 -0.000003136487 -894.850624193227 0.000001472184 -894.850626322090 -0.000002128862 -894.850626377935 -0.000000055845 -894.850626379085 -0.000000001150 -894.850626379147 -0.000000000062 -894.850626379114 0.000000000033 -894.850626379 16 8.903202607409e+02 -5.276162081470e+03 1.893284667325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.23D+02 1.28D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.70D+02 2.10D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 9.52D-01 1.03D-01. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.98D-04 3.47D-03. 80 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.23D-07 5.88D-05. 9 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.32D-12 2.11D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.58D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.962 -2.795 186.589 0.427 4.315 145.667 491.443 -4.163 395.622 1.344 10.565 268.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5197S Mon Nov 6 12:42:27 2017 -14.01478 -14.00926 -14.00693 -13.99923 -13.97967 -9.94738 -9.94355 -9.93982 -9.93464 -9.93397 -9.93358 -9.93317 -9.92557 -9.90469 -9.90393 -9.90265 -9.89775 -9.89733 -9.89731 -9.89589 -9.88692 -0.88097 -0.86141 -0.83529 -0.83348 -0.81369 -0.76544 -0.70805 -0.70559 -0.68426 -0.66813 -0.65584 -0.63883 -0.59880 -0.59749 -0.56401 -0.55725 -0.53914 -0.53065 -0.50929 -0.49061 -0.48852 -0.47975 -0.45361 -0.44139 -0.43091 -0.42605 -0.42496 -0.41218 -0.40400 -0.39590 -0.39272 -0.39099 -0.37593 -0.37269 -0.37058 -0.36532 -0.35786 -0.34745 -0.33391 -0.33082 -0.32459 -0.31954 -0.31619 -0.31109 -0.30446 -0.29765 -0.28757 -0.27007 -0.23807 -0.21914 -0.18699 -0.18453 -0.18182 -0.16298 -0.16276 -0.03385 -0.03207 -0.01900 -0.00373 0.03898 0.06158 0.06975 0.08171 0.08839 0.09108 0.09734 0.10079 0.10486 0.10720 0.11597 0.12302 0.12545 0.12876 0.13488 0.13933 0.14421 0.14970 0.15763 0.15930 0.16963 0.17116 0.17343 0.17631 0.18008 0.18604 0.18762 0.18929 0.19759 0.20219 0.21180 0.21529 0.22575 0.22846 0.23911 0.24179 0.25015 0.25469 0.26159 0.26507 0.26962 0.27874 0.28516 0.28957 0.29324 0.29808 0.30360 0.31511 0.31988 0.33210 0.33634 0.34422 0.34543 0.35046 0.35592 0.35849 0.36295 0.37267 0.37376 0.38121 0.39090 0.39583 0.40180 0.40441 0.41183 0.41593 0.42201 0.42857 0.43273 0.43661 0.43742 0.43980 0.44208 0.45550 0.45764 0.46045 0.47535 0.48450 0.48935 0.49592 0.50719 0.52782 0.53042 0.53790 0.56095 0.57549 0.59121 0.61048 0.62028 0.62693 0.63884 0.64111 0.66073 0.66273 0.66531 0.67571 0.68368 0.70024 0.72346 0.74714 0.74980 0.77293 0.78980 0.80917 0.82259 0.83396 0.85848 0.86421 0.88743 0.89836 0.91732 0.92161 0.92803 0.93720 0.94888 0.96737 0.96798 0.97941 1.00486 1.01728 1.02553 1.03353 1.03666 1.04137 1.05051 1.06973 1.08888 1.10715 1.11061 1.11438 1.12270 1.14547 1.15023 1.16373 1.17911 1.19181 1.21975 1.24113 1.26987 1.27216 1.27767 1.29204 1.33392 1.35658 1.39170 1.47217 1.48940 1.49655 1.50914 1.57343 1.59553 22.31061 22.35316 22.53042 22.54810 22.57137 22.58252 22.60164 22.62091 22.63158 22.64292 22.66400 22.66893 22.67449 22.71837 22.73972 22.79239 31.49010 31.51920 31.53676 31.57090 31.58133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.253656 -0.176391 -0.663909 -0.685035 0.015096 -0.370722 -0.386222 -0.381613 -0.395801 0.227136 0.464096 0.283053 0.330977 -0.382006 -0.372031 -0.365811 -0.438511 0.447782 -0.494411 -0.514264 -0.811664 0.185431 0.230166 0.232036 0.183675 0.205884 0.212887 0.222677 0.198796 0.216913 0.232825 0.223733 0.223960 0.226588 0.220399 0.320507 0.297860 0.305165 0.309341 0.225651 0.227492 0.221919 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 N N N N N C C C C C C C C C C C C C C C C -0.253656 -0.176391 -0.045542 -0.070529 0.015096 0.044875 0.029489 0.037158 0.025672 0.227136 0.464096 0.283053 0.330977 -0.165093 -0.139206 -0.142079 -0.214551 0.447782 -0.267822 -0.293865 -0.136602 0.00000 -1.46202141e+00 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