Gaussian 09 GINC-KIMIK2034 CBGUSER 000158345 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:13,20,21,16,17,15,18,14,19,6,10,9,8,11,12,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:33OO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s3s5;s6;s5;s8;s7s10;s3s9;s6;s4s8;s10;s9;s12;s4s15;s2s11;s16;s17s20;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31729.inp" -scrdir="/scratch/" chk=000158345.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158345 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 20 21 4 33 19 7 12 14 18 6 7 9 8 13 11 10 14 12 16 11 15 19 17 22 23 24 25 18 26 20 27 21 28 29 30 21 31 32 1.3864 0.9728 1.2185 1.3084 1.4118 1.3838 1.3762 1.3435 1.496 1.463 1.4769 1.5059 1.4847 1.5076 1.3561 1.4076 1.3839 1.3534 1.4787 1.4766 1.3876 1.0951 1.0881 1.0962 1.0834 1.3425 1.082 1.3994 1.0817 1.3942 1.0849 1.0833 1.1 1.402 1.0871 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 14 6 6 7 5 5 8 3 3 5 6 6 10 5 5 12 8 8 11 7 7 10 3 3 9 6 6 6 22 22 23 4 4 8 10 10 18 9 9 20 12 12 21 4 4 15 2 2 11 16 16 21 17 17 20 1 3 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 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 33 12 14 18 18 7 9 9 8 13 13 5 11 11 10 14 14 12 16 16 11 15 15 10 19 19 9 17 17 22 23 24 23 24 24 8 25 25 18 26 26 20 27 27 21 28 28 15 29 29 11 30 30 21 31 31 20 32 32 101.9804 105.7841 119.8019 119.7254 120.4672 120.4518 135.6403 103.9004 118.0314 124.0453 117.9192 112.5315 125.9866 121.4798 122.2464 122.1119 115.6409 104.2328 135.4611 120.2817 119.0651 118.3272 122.6068 118.612 118.1591 123.2281 113.5442 125.0748 121.3759 110.628 113.5266 110.8441 107.7411 108.8938 104.9543 124.2829 111.8194 123.8977 118.8541 121.7456 119.3967 118.5775 122.8175 118.6013 118.3629 121.1489 120.4875 122.3884 115.0983 122.512 122.1019 121.1395 116.7458 120.9666 119.5697 119.4629 120.421 119.8729 119.7041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 12 12 7 7 1 1 18 18 1 1 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 5 8 8 8 3 3 5 5 6 6 14 14 6 6 10 10 5 5 16 16 5 5 12 12 8 8 15 15 8 8 11 11 7 7 10 10 3 3 9 9 10 10 26 26 9 9 27 27 12 12 28 28 16 16 31 31 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 4 4 7 7 12 12 14 14 14 14 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 11 11 11 11 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 14 18 5 11 9 17 8 25 8 25 15 29 15 29 8 13 8 13 3 11 3 11 12 16 12 16 10 14 10 14 22 23 24 22 23 24 10 19 10 19 11 15 11 15 4 25 4 25 3 17 3 17 20 27 20 27 7 19 7 19 18 26 18 26 2 30 2 30 21 28 21 28 4 29 4 29 21 31 21 31 20 32 20 32 17 32 17 32 90.0377 -90.8069 -0.4865 -179.9518 -0.0574 -179.2455 179.7594 -0.1902 0.6104 -179.3392 179.9046 -0.4956 -0.9457 178.654 -3.4305 175.8108 177.7449 -3.0138 -178.3303 1.1624 0.8232 -179.6841 178.1833 -3.7002 -0.7729 177.3436 4.0982 -175.5862 -175.1903 5.1252 110.0896 -11.1753 -129.0096 -70.6683 168.0668 50.2325 -179.8165 -0.1441 0.7626 -179.5651 -2.2357 178.1183 177.4678 -2.1782 -179.3358 0.6078 0.9603 -179.0961 0.5626 179.7843 -177.9077 1.314 -179.218 0.07 -1.3323 177.9558 -0.1649 -179.8196 179.4651 -0.1895 1.9355 -177.3674 -177.6972 3.0 30.2914 -150.9954 -150.0525 28.6607 178.7168 -0.9762 -0.4114 179.8956 -0.3763 -179.9465 178.9432 -0.627 0.51 -179.8136 -178.8085 0.8679 -0.4211 -179.9122 179.274 -0.2171 0.3764 179.8683 -179.3004 0.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9965 LenP2D= 32805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00200 0.00547 0.00624 0.00954 0.01087 0.01306 0.01414 0.01515 0.01586 0.01696 0.01808 0.01891 0.01997 0.02072 0.02090 0.02096 0.02118 0.02140 0.02194 0.02205 0.02211 0.02226 0.02329 0.02461 0.02584 0.02920 0.05495 0.06326 0.07128 0.12810 0.14307 0.15220 0.15343 0.15667 0.15920 0.15962 0.16013 0.16022 0.16130 0.16198 0.17905 0.19354 0.21152 0.21829 0.22017 0.22623 0.22743 0.23007 0.23817 0.24569 0.25012 0.25084 0.25189 0.26469 0.26766 0.27725 0.30071 0.31046 0.31770 0.32662 0.33562 0.33802 0.34144 0.34255 0.35143 0.35202 0.35240 0.35419 0.35445 0.35597 0.35674 0.35733 0.36310 0.37798 0.38730 0.40301 0.42636 0.43276 0.44389 0.45227 0.45444 0.46490 0.47285 0.48169 0.49011 0.52128 0.52974 0.53297 0.55132 0.58233 0.60676 0.93019 RFO step: Lambda=-5.10367848D-08. 1 2 0.00111523 0.00000073 0.00000087 0.00000055 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 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 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 2.72871 1.88949 2.38070 2.55650 2.68796 2.59379 2.62753 2.62188 2.83134 2.76101 2.75667 2.86845 2.73232 2.80753 2.65076 2.73292 2.67425 2.68840 2.74354 2.79967 2.66342 2.08841 2.09063 2.08001 2.05783 2.60658 2.06084 2.67317 2.06807 2.67267 2.06767 2.05957 2.11773 2.68637 2.07043 2.07156 1.84128 1.83599 2.05215 2.06513 2.14451 2.14385 2.31438 1.82456 2.04575 2.09816 2.13928 1.96559 2.22435 2.09310 2.11127 2.10260 2.06929 1.82750 2.36276 2.09291 2.11512 2.02310 2.14418 2.05667 2.12666 2.09947 1.97105 2.20041 2.11172 1.92187 1.92833 1.99752 1.86735 1.86973 1.87351 2.11487 2.00330 2.16500 2.14419 2.10340 2.03534 2.07365 2.12846 2.08105 2.06503 2.09169 2.12646 2.06509 2.03428 2.18369 2.21349 2.06937 1.99997 2.10874 2.08802 2.08643 2.11431 2.08678 2.08209 1.76012 -1.59570 0.01093 3.13401 -0.00510 3.13398 3.01471 -0.12164 0.09783 -3.03853 -3.00965 0.11576 -0.09434 3.03106 0.03043 -3.11232 3.13707 -0.00568 3.10231 -0.02232 -0.01271 -3.13734 -3.10271 0.04483 0.00854 -3.12711 -0.00958 3.12491 3.13320 -0.01550 0.93088 -1.12812 3.03808 -2.21193 2.01225 -0.10474 -3.13050 -0.01905 -0.00863 3.10282 -0.02071 3.07926 3.12785 -0.05536 3.13013 -0.01720 -0.01841 3.11745 -0.00267 3.14129 3.13411 -0.00512 3.13966 0.00521 0.00471 -3.12975 0.02881 -3.08313 -3.06821 0.10303 0.05881 -3.05770 -3.12517 0.04151 0.21662 -2.89545 -2.95584 0.21527 -3.13713 0.00251 0.00176 3.14141 0.01281 -3.11108 3.13023 0.00634 -0.00114 -3.14025 3.13351 -0.00559 0.00187 3.14041 -3.13773 0.00081 -0.00222 -3.14077 3.13688 -0.00167 -0.00001 -0.00001 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00005 0.00001 -0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00002 0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00010 -0.00010 -0.00002 0.00002 0.00000 0.00003 -0.00008 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00018 -0.00005 -0.00018 0.00009 0.00006 -0.00008 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00026 0.00005 0.00005 -0.00010 0.00005 0.00005 0.00023 0.00009 -0.00010 -0.00024 -0.00029 -0.00021 0.00004 0.00012 -0.00048 -0.00047 -0.00010 -0.00010 0.00015 0.00030 -0.00013 0.00001 -0.00018 -0.00052 0.00015 -0.00020 0.00026 0.00069 0.00025 0.00069 0.00246 0.00227 0.00255 0.00247 0.00228 0.00255 0.00030 0.00017 0.00014 0.00001 0.00016 0.00027 -0.00026 -0.00015 -0.00027 -0.00012 0.00015 0.00030 -0.00013 -0.00014 0.00015 0.00014 0.00026 0.00011 -0.00013 -0.00027 -0.00035 -0.00022 -0.00047 -0.00034 0.00010 -0.00004 0.00022 0.00008 0.00092 0.00057 0.00079 0.00044 -0.00007 -0.00004 -0.00006 -0.00004 -0.00005 -0.00013 0.00009 0.00000 0.00004 -0.00001 0.00018 0.00013 -0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00001 0.00009 0.00005 0.00000 0.00001 0.00011 0.00007 -0.00005 -0.00006 -0.00004 0.00014 0.00001 0.00007 0.00001 0.00010 -0.00005 -0.00006 0.00011 0.00004 0.00004 0.00016 -0.00007 -0.00015 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00007 0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00018 -0.00018 0.00004 -0.00007 0.00010 -0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00013 0.00010 0.00012 -0.00008 -0.00004 0.00000 0.00017 -0.00016 -0.00007 0.00004 0.00003 -0.00002 0.00010 -0.00007 0.00003 -0.00011 0.00009 -0.00007 -0.00015 0.00009 -0.00002 0.00019 -0.00003 -0.00001 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0.00036 0.00082 0.00175 0.00172 0.00209 0.00185 0.00182 0.00219 0.00103 0.00114 0.00024 0.00036 0.00025 0.00029 -0.00021 -0.00017 -0.00026 -0.00020 0.00020 0.00025 -0.00028 -0.00016 -0.00005 0.00007 0.00025 0.00019 -0.00007 -0.00013 -0.00058 -0.00070 -0.00063 -0.00074 0.00013 0.00002 0.00017 0.00005 0.00060 0.00004 0.00072 0.00016 0.00013 0.00008 -0.00001 -0.00006 -0.00011 -0.00035 0.00000 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00002 -0.00001 0.00003 0.00006 0.00002 0.00006 0.00002 2.72867 1.88950 2.38081 2.55654 2.68796 2.59377 2.62751 2.62198 2.83135 2.76108 2.75662 2.86853 2.73229 2.80746 2.65083 2.73294 2.67427 2.68854 2.74349 2.79954 2.66342 2.08838 2.09059 2.08001 2.05784 2.60664 2.06085 2.67316 2.06806 2.67265 2.06766 2.05955 2.11770 2.68634 2.07043 2.07155 1.84135 1.83599 2.05239 2.06499 2.14453 2.14378 2.31447 1.82455 2.04571 2.09828 2.13919 1.96559 2.22424 2.09320 2.11142 2.10245 2.06930 1.82749 2.36293 2.09276 2.11503 2.02311 2.14425 2.05664 2.12671 2.09943 1.97106 2.20031 2.11181 1.92198 1.92814 1.99743 1.86741 1.86997 1.87339 2.11485 2.00346 2.16486 2.14419 2.10350 2.03525 2.07373 2.12851 2.08092 2.06504 2.09164 2.12650 2.06508 2.03423 2.18375 2.21343 2.06931 2.00010 2.10876 2.08796 2.08646 2.11425 2.08681 2.08212 1.75789 -1.59739 0.01135 3.13370 -0.00519 3.13377 3.01509 -0.12132 0.09765 -3.03876 -3.01012 0.11551 -0.09421 3.03142 0.02962 -3.11303 3.13679 -0.00587 3.10212 -0.02184 -0.01330 -3.13726 -3.10268 0.04458 0.00903 -3.12690 -0.00912 3.12583 3.13356 -0.01468 0.93263 -1.12640 3.04016 -2.21008 2.01408 -0.10255 -3.12948 -0.01791 -0.00839 3.10318 -0.02047 3.07955 3.12764 -0.05553 3.12987 -0.01741 -0.01821 3.11770 -0.00295 3.14113 3.13406 -0.00505 3.13991 0.00540 0.00464 -3.12988 0.02823 -3.08383 -3.06884 0.10229 0.05894 -3.05768 -3.12500 0.04156 0.21722 -2.89541 -2.95512 0.21544 -3.13700 0.00259 0.00176 3.14135 0.01270 -3.11143 3.13023 0.00609 -0.00114 -3.14024 3.13357 -0.00553 0.00181 3.14039 -3.13774 0.00084 -0.00216 -3.14075 3.13694 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.007359 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197408e-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 1 1 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 20 21 4 33 19 7 12 14 18 6 7 9 8 13 11 10 14 12 16 11 15 19 17 22 23 24 25 18 26 20 27 21 28 29 30 21 31 32 1.444 0.9999 1.2598 1.3528 1.4224 1.3726 1.3904 1.3874 1.4983 1.4611 1.4588 1.5179 1.4459 1.4857 1.4027 1.4462 1.4151 1.4226 1.4518 1.4815 1.4094 1.1051 1.1063 1.1007 1.089 1.3793 1.0906 1.4146 1.0944 1.4143 1.0942 1.0899 1.1207 1.4216 1.0956 1.0962 -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 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 4 7 1 1 14 6 6 7 5 5 8 3 3 5 6 6 10 5 5 12 8 8 11 7 7 10 3 3 9 6 6 6 22 22 23 4 4 8 10 10 18 9 9 20 12 12 21 4 4 15 2 2 11 16 16 21 17 17 20 1 3 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 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 33 12 14 18 18 7 9 9 8 13 13 5 11 11 10 14 14 12 16 16 11 15 15 10 19 19 9 17 17 22 23 24 23 24 24 8 25 25 18 26 26 20 27 27 21 28 28 15 29 29 11 30 30 21 31 31 20 32 32 105.4976 105.1945 117.5797 118.3235 122.8715 122.8337 132.6042 104.5397 117.2127 120.2155 122.5717 112.6201 127.4457 119.9259 120.967 120.4702 118.5615 104.708 135.3764 119.9148 121.1873 115.915 122.8523 117.8383 121.8485 120.2905 112.933 126.0743 120.9926 110.1149 110.4854 114.4494 106.9912 107.1277 107.344 121.1733 114.7804 124.0456 122.8532 120.516 116.6162 118.8113 121.952 119.2355 118.3177 119.8449 121.8372 118.321 116.5554 125.1164 126.8236 118.5661 114.5896 120.8218 119.6346 119.5435 121.1411 119.5638 119.2949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 12 12 7 7 1 1 18 18 1 1 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 5 8 8 8 3 3 5 5 6 6 14 14 6 6 10 10 5 5 16 16 5 5 12 12 8 8 15 15 8 8 11 11 7 7 10 10 3 3 9 9 10 10 26 26 9 9 27 27 12 12 28 28 16 16 31 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 4 4 7 7 12 12 14 14 14 14 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 11 11 11 11 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 14 18 5 11 9 17 8 25 8 25 15 29 15 29 8 13 8 13 3 11 3 11 12 16 12 16 10 14 10 14 22 23 24 22 23 24 10 19 10 19 11 15 11 15 4 25 4 25 3 17 3 17 20 27 20 27 7 19 7 19 18 26 18 26 2 30 2 30 21 28 21 28 4 29 4 29 21 31 21 31 20 32 20 32 17 32 17 100.8476 -91.427 0.6263 179.5655 -0.2923 179.5637 172.7303 -6.9697 5.6051 -174.0949 -172.44 6.6325 -5.4053 173.6672 1.7436 -178.3227 179.7409 -0.3254 177.7492 -1.2791 -0.7281 -179.7563 -177.7723 2.5684 0.4893 -179.17 -0.5488 179.0439 179.5192 -0.8881 53.3357 -64.6364 174.069 -126.7343 115.2936 -6.001 -179.3647 -1.0917 -0.4945 177.7784 -1.1869 176.4283 179.2128 -3.172 179.3431 -0.9856 -1.0546 178.6167 -0.1529 179.9828 179.571 -0.2933 179.8895 0.2985 0.2697 -179.3213 1.6509 -176.6501 -175.7956 5.9034 3.3694 -175.1931 -179.0592 2.3783 12.4115 -165.8971 -169.3572 12.3342 -179.7442 0.144 0.1011 179.9893 0.734 -178.2518 179.3488 0.363 -0.0654 -179.9228 179.5369 -0.3205 0.1072 179.9322 -179.7787 0.0463 -0.1275 -179.953 179.73 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:13,20,21,16,17,15,18,14,19,6,10,9,8,11,12,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:33OO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s3s5;s6;s5;s8;s7s10;s3s9;s6;s4s8;s10;s9;s12;s4s15;s2s11;s16;s17s20;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.597163 0.000000 7.670981 2.809742 0.000000 1.386392 6.235018 6.319119 0.000000 6.051990 4.377592 2.334530 4.840710 0.000000 4.872415 5.124183 3.573948 3.776696 1.343477 0.000000 6.365193 2.902664 1.308420 5.018847 1.495985 2.465788 0.000000 3.666899 4.799735 4.097300 2.422451 2.418925 1.476920 2.796861 0.000000 7.448717 5.008594 2.358400 6.278478 1.462966 2.599166 2.330190 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3.573861 6.036400 2.485382 6.008893 4.951486 1.409421 5.627747 7.367216 7.389028 2.877767 0.000000 2.433823 5.578094 6.225726 1.390428 5.116809 4.313876 4.942063 2.855858 6.577700 2.486584 3.791057 7.073960 5.270661 2.426709 1.379343 7.656452 8.478274 0.000000 6.563368 1.259811 3.055833 5.157029 3.922624 4.453931 2.558545 3.890659 4.890950 2.518921 1.481522 4.426072 5.971229 5.001179 2.960870 6.304680 5.566203 4.338465 0.000000 9.631175 7.175322 4.232950 8.530808 3.869513 4.782910 4.669915 6.170044 2.435811 6.713723 6.097178 2.818153 4.707348 7.248718 8.162920 1.414582 2.469945 8.963530 7.138318 0.000000 10.304619 6.620524 3.774751 9.088369 4.247778 5.423638 4.598461 6.672870 2.825011 6.918761 6.035906 2.424441 5.690185 7.899214 8.349473 2.466282 1.414317 9.319525 6.825842 1.421563 0.000000 5.960979 7.166668 4.998995 5.155894 2.787257 2.163146 4.219130 3.363677 3.044625 4.617326 4.966383 4.427947 1.105138 3.811422 5.814278 2.929055 5.397185 6.047996 6.411978 4.242369 5.303743 0.000000 5.758182 7.196033 5.120852 5.030249 2.867802 2.168730 4.293290 3.303382 3.198636 4.581642 4.991313 4.586154 1.106311 3.688472 5.721764 3.103082 5.578609 5.917681 6.456702 4.428810 5.496869 1.777587 0.000000 4.439535 7.469318 5.825086 3.890555 3.459668 2.213282 4.743769 2.770605 4.233935 4.249224 5.055630 5.566890 1.100694 2.592674 5.135038 4.376888 6.715190 5.013421 6.512380 5.759691 6.779603 1.774636 1.778052 0.000000 2.518171 7.154052 6.279232 2.079123 4.146382 2.774970 4.983939 2.205408 5.344702 3.504852 4.725954 6.446362 2.679399 1.088959 3.875031 5.877830 7.763311 3.363562 6.015350 7.292350 8.114967 3.489100 3.328632 1.930507 0.000000 4.536395 3.781314 5.251576 3.350211 4.998214 4.756799 4.217205 3.495528 6.355310 2.214724 2.789412 6.409646 6.095931 3.881165 1.090551 7.655704 7.731258 2.107066 2.641186 8.783261 8.813576 6.780805 6.681124 6.198628 4.960716 0.000000 7.882617 7.321979 4.590407 6.954750 3.035775 3.334670 4.372250 4.791943 2.199883 5.736042 5.582401 3.483606 2.751564 5.599203 7.118317 1.094377 3.971781 7.642688 6.912470 2.170455 3.450009 2.289849 2.431668 3.721098 5.425896 7.936728 0.000000 10.460378 5.096059 2.798699 9.103295 4.470341 5.847948 4.065247 6.755361 3.474672 6.516502 5.307549 2.172226 6.619925 8.128152 7.818964 3.971855 1.094164 9.002249 5.641763 3.470022 2.197753 6.421814 6.601191 7.694686 8.616429 8.020816 5.065923 0.000000 2.583039 6.236552 7.198123 2.115676 6.197220 5.396833 5.949903 3.940620 7.657249 3.501657 4.715449 8.110407 6.301131 3.375161 2.195440 8.743722 9.508480 1.089879 5.036159 10.048508 10.383737 7.086670 6.928754 5.961714 4.189187 2.496267 8.720309 9.990169 0.000000 6.220578 2.047724 4.144914 4.888746 4.736698 5.016278 3.510414 4.159466 5.842166 2.684400 2.198297 5.490473 6.510874 5.030158 2.550216 7.242835 6.658609 3.850303 1.120656 8.152827 7.900531 7.001236 7.079970 6.895428 6.101520 1.906881 7.766629 6.737796 4.362896 0.000000 10.310992 8.270396 5.328329 9.295573 4.808073 5.564070 5.722479 6.997386 3.430289 7.666042 7.134485 3.913624 5.228301 7.971764 9.109025 2.175806 3.454686 9.831541 8.215804 1.095623 2.181097 4.672818 4.849981 6.208362 7.890242 9.778512 2.490832 4.368377 10.918543 9.217854 0.000000 11.399837 7.414943 4.686190 10.183975 5.341475 6.517115 5.621832 7.768001 3.921077 7.982140 7.044484 3.420361 6.731302 8.994408 9.403750 3.451022 2.175295 10.399220 7.737304 2.178888 1.096221 6.296880 6.493746 7.812705 9.195682 9.828702 4.341105 2.532478 11.458818 8.825599 2.498185 0.000000 0.999877 8.201220 8.258046 1.963765 6.542496 5.320744 6.915352 4.171323 7.901572 4.702006 6.107133 8.774701 5.546989 2.890732 4.101833 8.630051 10.159308 2.847110 6.942930 10.031179 10.713249 6.206037 6.264117 4.770062 2.936977 4.911391 8.271333 10.874377 2.889356 6.534113 10.698301 11.805233 0.000000 0.5792605 0.2076898 0.1531594 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9937 LenP2D= 32631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.25D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.264878614669 -912.878067924652 0.386810690017 -913.206344458843 -0.328276534191 -911.234740195891 1.971604262952 -913.565285844049 -2.330545648158 -913.608707249336 -0.043421405286 -913.663687252763 -0.054980003428 -913.670128896525 -0.006441643762 -913.671308589615 -0.001179693090 -913.671453306563 -0.000144716947 -913.671481281973 -0.000027975410 -913.671485541729 -0.000004259756 -913.671489259463 -0.000003717734 -913.671508455375 -0.000019195913 -913.671507942638 0.000000512738 -913.671508622951 -0.000000680313 -913.671508815491 -0.000000192540 -913.671508933904 -0.000000118413 -913.671508936482 -0.000000002578 -913.671508936562 -0.000000000080 -913.671508936550 0.000000000012 -913.671508936559 -0.000000000009 -913.671508937 22 9.105988809175e+02 -5.191197869732e+03 1.836003096367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86631203e+00 -2.66933730e+00 -9.97512356e-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 8 8 7 7 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 0.016089034 -0.013001077 0.013697272 -0.037555125 0.044555069 0.019525927 -0.025347207 0.022653217 -0.001580391 -0.042826636 0.021558455 0.004095822 -0.015643757 0.021792667 -0.000988011 0.036556905 -0.017964488 0.002142195 0.043310211 -0.001633332 0.001873027 -0.014633237 0.033752931 0.001542584 0.024543913 -0.004677972 0.001359997 0.029648338 -0.025043188 -0.004396416 -0.053349516 0.010915016 -0.003592978 -0.005771873 0.019373779 -0.001999362 0.001332061 -0.000555738 0.001747223 0.029050520 -0.032971710 0.001850529 -0.040435092 -0.006379131 0.001267181 -0.005660063 -0.014484376 0.000544548 -0.009482431 0.011301860 -0.000436603 0.039192248 -0.001963613 0.000391082 0.023697878 -0.035163030 -0.006270959 -0.007626775 -0.010299659 -0.000154670 -0.009736370 -0.001365210 -0.000048847 0.002909453 -0.005881746 -0.005236872 -0.008274911 0.001333735 -0.000844308 0.006446722 -0.002642704 0.002817156 -0.002824026 -0.006991539 0.001278457 -0.000146788 0.005143664 0.000320319 0.003569597 -0.008095335 0.000270539 0.000380638 0.006780088 -0.000155359 0.006879586 0.000785711 0.000673768 0.011744517 0.004407753 -0.007754761 -0.003553315 -0.004794465 -0.000003835 -0.006348573 0.000621151 -0.000058035 0.013864075 -0.011066782 -0.021876218 0.053349516 0.016904030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.698268481421 -913.698319249328 -0.000050767907 -913.698315886937 0.000003362391 -913.698319426598 -0.000003539662 -913.698435684366 -0.000116257767 -913.698435949059 -0.000000264693 -913.698435605235 0.000000343824 -913.698436105467 -0.000000500232 -913.698436161787 -0.000000056320 -913.698436163324 -0.000000001537 -913.698436163680 -0.000000000356 -913.698436163739 -0.000000000060 -913.698436163718 0.000000000021 -913.698436164 13 9.093488989748e+02 -5.154629235491e+03 1.818442480450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.873197 -18.737287 -14.152759 -13.965290 -9.992388 -9.986104 -9.964779 -9.958819 -9.955168 -9.947936 -9.944385 -9.929335 -9.919582 -9.918284 -9.914390 -9.914157 -9.905636 -9.902298 -9.900071 -9.896848 -9.891536 -1.067576 -0.927192 -0.902315 -0.859529 -0.795759 -0.767072 -0.754601 -0.729600 -0.703060 -0.676810 -0.655356 -0.650694 -0.623846 -0.602690 -0.581855 -0.558857 -0.556920 -0.525245 -0.497389 -0.493482 -0.483133 -0.471533 -0.453874 -0.446122 -0.442172 -0.421846 -0.404249 -0.400897 -0.397123 -0.390469 -0.380964 -0.377701 -0.369030 -0.360774 -0.359981 -0.351208 -0.336224 -0.330868 -0.326039 -0.319799 -0.308627 -0.305637 -0.294007 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2.079636 2.035369 2.553613 2.916644 2.190892 2.201055 2.504689 2.208108 2.219634 2.747235 2.668434 2.502454 2.547654 2.747263 2.416273 2.552595 2.292332 2.387923 2.509824 2.540885 2.553788 2.696806 2.554007 2.792376 2.832790 2.915834 2.918277 2.814094 2.836361 2.852949 2.810063 2.805812 2.728239 2.675585 2.761271 2.543342 2.887781 2.737201 2.963025 2.810902 2.594902 2.986444 2.992213 3.035223 3.062320 2.715721 2.785233 2.810647 3.137953 2.982021 2.934823 3.214980 3.563966 2.916457 4.269593 4.567725 5.099450 57.413423 57.403268 57.407662 57.404608 57.410662 57.405023 57.403952 57.404834 57.393710 57.407926 57.406568 57.394641 57.398104 57.396799 57.399993 57.390536 57.388123 80.069443 80.066452 105.851500 105.843506 9.093488989748D+02 PT18448.800S Sat Sep 2 04:24:34 2017 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 O O N N 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 -0.348252 -0.138267 0.049540 -0.072131 0.056609 0.105704 -0.346827 0.375521 0.222925 0.313967 0.104612 -0.050360 -0.845149 -0.423010 -0.337898 -0.371143 -0.348139 -0.264894 -0.217831 -0.280365 -0.230265 0.237427 0.266331 0.236920 0.298492 0.256279 0.222284 0.266550 0.279577 0.149919 0.226338 0.232130 0.373405 0.00000 -9.98610 -9.96478 -9.95882 -9.95517 -9.94794 -9.94439 -9.92933 -9.91958 -9.91828 -9.91439 -9.91416 -9.90564 -9.90230 -9.90007 -9.89685 -9.89154 -1.06758 -0.92719 -0.90231 -0.85953 -0.79576 -0.76707 -0.75460 -0.72960 -0.70306 -0.67681 -0.65536 -0.65069 -0.62385 -0.60269 -0.58185 -0.55886 -0.55692 -0.52524 -0.49739 -0.49348 -0.48313 -0.47153 -0.45387 -0.44612 -0.44217 -0.42185 -0.40425 -0.40090 -0.39712 -0.39047 -0.38096 -0.37770 -0.36903 -0.36077 -0.35998 -0.35121 -0.33622 -0.33087 -0.32604 -0.31980 -0.30863 -0.30564 -0.29401 -0.29320 -0.28224 -0.24943 -0.22323 -0.20257 -0.19831 -0.17113 -0.16747 -0.11258 -0.09753 -0.06379 -0.05825 -0.03355 -0.00653 0.00263 0.01988 0.03702 0.05455 0.07766 0.08650 0.09699 0.10713 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13256 0.85916 0.96926 0.94676 1.04537 1.20285 1.12033 0.30921 0.41275 0.36186 1.13258 0.85909 0.98276 0.86371 1.19986 1.20338 0.94545 0.31244 0.32637 0.34329 1.15987 0.83013 0.89229 0.79575 0.90377 1.12329 0.85706 -0.08405 0.21872 0.28129 1.15928 0.83098 0.84470 0.67936 0.90283 0.95333 1.16971 0.05954 0.06884 0.39134 1.17435 0.81364 0.74961 0.51491 0.92385 0.91272 0.76727 -0.13159 -0.07991 0.22694 1.17437 0.81376 0.74950 0.45432 0.91039 0.90659 0.76369 0.02998 -0.11828 0.20755 1.17438 0.81365 0.76208 0.44194 0.90855 0.88430 0.78132 -0.00093 0.34911 0.22271 1.17431 0.81378 0.74623 0.49932 0.91221 0.90364 0.79634 -0.05277 -0.29150 0.23110 1.17428 0.81377 0.74505 0.45705 0.89738 0.92457 0.80842 -0.10464 -0.12964 0.23439 1.17436 0.81378 0.74968 0.49213 0.92040 0.89798 0.77031 -0.10940 -0.25306 0.22263 1.17428 0.81379 0.74286 0.50592 0.90671 0.90477 0.81036 -0.12738 -0.13913 0.23129 1.17442 0.81374 0.76727 0.40918 0.92946 0.86743 0.77471 -0.07080 0.15530 0.22178 1.17416 0.81427 0.71997 0.74735 0.93728 0.87051 0.93287 0.24476 0.15618 0.23758 1.17433 0.81397 0.75653 0.53808 0.83985 0.96834 0.79468 0.08654 0.19914 0.21763 1.17432 0.81399 0.74867 0.56042 0.90624 0.95605 0.77005 -0.01804 0.16786 0.24015 1.17438 0.81400 0.75073 0.56297 0.92244 0.93193 0.75637 0.02248 0.15271 0.25486 1.17437 0.81405 0.75127 0.56479 0.91940 0.94232 0.75701 0.08245 0.09955 0.23635 1.17434 0.81416 0.76002 0.48111 0.98685 0.79481 0.82465 0.15433 0.04152 0.23412 1.17456 0.81389 0.78518 0.48535 0.90903 0.89677 0.69983 0.14955 0.11905 0.18854 1.17439 0.81413 0.75029 0.53677 0.91430 0.92264 0.77171 0.04570 0.09135 0.25800 1.17443 0.81413 0.75635 0.54276 0.93927 0.91005 0.74542 0.13953 -0.05020 0.24832 0.50698 0.23941 0.50588 0.24020 0.51622 0.27098 0.51101 0.20134 0.51166 0.24353 0.51966 0.25172 0.51264 0.22753 0.50899 0.20975 0.51922 0.34759 0.51635 0.26234 0.51607 0.25928 0.47719 0.14340 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 O O N N 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 -0.360104 -0.168922 0.021877 -0.059911 0.128205 0.108121 -0.337122 0.267330 0.179378 0.321200 0.176532 -0.042480 -0.834933 -0.389106 -0.319695 -0.342857 -0.341563 -0.265914 -0.221766 -0.279277 -0.220065 0.253606 0.253921 0.212802 0.287654 0.244817 0.228621 0.259832 0.281258 0.133190 0.221305 0.224654 0.379410 0.00000 3.32215642e+00 -3.09020377e+00 -6.04257119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4441 -7.8545 -1.5359 11.6342 -82.7997 -128.4457 -124.8297 4.4007 -10.0043 3.1900 29.2253 -16.4206 -12.8047 4.4007 -10.0043 3.1900 116.6075 -109.0741 6.2863 39.1056 -16.6763 -52.3820 12.0459 4.2947 -3.9121 22.0701 -4984.8966 -2625.8016 -146.3982 -122.3779 -317.9077 47.9505 50.3044 -10.8871 39.5306 -1264.2999 -1145.5718 -415.7443 128.3642 -50.9394 -30.1950 0 -913.6984362 6.338E-9 2.259E-5 21.7283033,-12.2083348,-9.5199685,3.2717902,-7.4379778,2.371701 C01 [X(C17H12N2O2)] 3.3221564 -3.0902038 -0.6042571 @ 0.000004523 0.000030296 -0.000018363 -0.000051666 0.000050298 0.000023389 -0.000005189 0.000005130 -0.000027831 0.000020076 -0.000002710 0.000010829 -0.000013788 0.000016082 -0.000041728 0.000038955 0.000013527 -0.000012260 0.000016995 -0.000021836 0.000069849 -0.000024453 0.000008505 0.000021693 0.000008606 -0.000006553 0.000010414 0.000037676 -0.000022306 -0.000002173 -0.000047520 0.000073000 -0.000007863 -0.000002046 -0.000020309 -0.000010634 0.000017744 -0.000045974 -0.000038811 -0.000006376 0.000008911 -0.000003256 -0.000003441 0.000013197 -0.000008824 -0.000006997 0.000011429 0.000009500 -0.000007483 -0.000005712 -0.000000792 -0.000001587 -0.000020105 0.000016556 0.000056150 -0.000092345 -0.000040556 0.000001631 -0.000000681 -0.000003449 -0.000006046 0.000002070 0.000004305 -0.000002645 0.000008800 0.000016288 -0.000004056 0.000000087 0.000010477 0.000006662 0.000013888 0.000014773 -0.000012255 -0.000003084 -0.000007273 0.000002727 -0.000002192 0.000004041 -0.000011150 -0.000003819 0.000001467 0.000005105 -0.000002288 0.000000040 -0.000001952 0.000006819 -0.000010628 -0.000014558 0.000009295 0.000012489 0.000005319 -0.000006607 -0.000000903 0.000002363 -0.000007710 0.000000008 -0.000001323 -0.000007101 0.000009227 264.1940999999998 AuxInfo=1/0/N:13,20,21,16,17,15,18,14,19,6,10,9,8,11,12,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:33OO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s3s5;s6;s5;s8;s7s10;s3s9;s6;s4s8;s10;s9;s12;s4s15;s2s11;s16;s17s20;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000158345 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:13,20,21,16,17,15,18,14,19,6,10,9,8,11,12,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:33OO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s3s5;s6;s5;s8;s7s10;s3s9;s6;s4s8;s10;s9;s12;s4s15;s2s11;s16;s17s20;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9297.inp" -scrdir="/scratch/" chk=000158345-Freq.chk nprocshared=12 mem=21GB #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 000158345 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000027 0.127521 0.019142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.1394477862 234 552 234 72 72 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 33 33 33 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 0 264.1940999999998 AuxInfo=1/0/N:13,20,21,16,17,15,18,14,19,6,10,9,8,11,12,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:33OO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s3s5;s6;s5;s8;s7s10;s3s9;s6;s4s8;s10;s9;s12;s4s15;s2s11;s16;s17s20;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.806166 0.000000 7.836796 2.944827 0.000000 1.443973 6.399035 6.436182 0.000000 6.109000 4.508238 2.373650 4.847432 0.000000 4.888793 5.312513 3.675006 3.748618 1.387439 0.000000 6.484400 3.017196 1.352841 5.087530 1.498279 2.534573 0.000000 3.712604 4.979627 4.207563 2.417606 2.429832 1.458769 2.867420 0.000000 7.480904 5.169152 2.391202 6.269602 1.461065 2.608479 2.340659 3.859152 0.000000 4.263526 3.699731 3.746922 2.826619 2.857993 2.562334 2.456745 1.485680 4.280500 0.000000 5.685909 2.453434 2.509850 4.249080 2.548900 2.973278 1.445882 2.533798 3.715418 1.422639 0.000000 8.353062 4.362260 1.422408 7.031306 2.301989 3.676023 2.205022 4.642403 1.446200 4.612167 3.624660 0.000000 5.164087 6.806379 4.886027 4.359988 2.519678 1.517916 3.923036 2.610789 3.149259 3.970159 4.490935 4.511358 0.000000 2.409200 6.174286 5.610226 1.372575 3.719229 2.484131 4.269259 1.402723 5.075761 2.483466 3.790403 5.991143 2.988140 0.000000 3.688148 4.200235 5.021391 2.378151 4.303122 3.843385 3.815510 2.490050 5.730442 1.451820 2.524393 6.009135 5.099631 2.792682 0.000000 8.226375 6.563296 3.709138 7.153554 2.660934 3.407886 3.750378 4.827551 1.415149 5.512004 5.095290 2.476986 3.308066 5.853375 6.948653 0.000000 9.743456 5.257800 2.524018 8.434363 3.652131 4.989976 3.573860 6.036401 2.485382 6.008893 4.951486 1.409422 5.627748 7.367216 7.389028 2.877767 0.000000 2.433823 5.578093 6.225726 1.390428 5.116809 4.313876 4.942063 2.855858 6.577700 2.486584 3.791057 7.073960 5.270661 2.426709 1.379343 7.656452 8.478274 0.000000 6.563367 1.259811 3.055833 5.157029 3.922623 4.453930 2.558545 3.890659 4.890949 2.518920 1.481521 4.426072 5.971228 5.001177 2.960869 6.304679 5.566202 4.338465 0.000000 9.631175 7.175323 4.232950 8.530808 3.869513 4.782910 4.669915 6.170044 2.435812 6.713723 6.097178 2.818153 4.707349 7.248717 8.162920 1.414582 2.469946 8.963530 7.138318 0.000000 10.304619 6.620525 3.774750 9.088369 4.247778 5.423638 4.598461 6.672870 2.825011 6.918761 6.035906 2.424441 5.690186 7.899213 8.349472 2.466282 1.414317 9.319525 6.825842 1.421563 0.000000 5.960978 7.166668 4.998995 5.155895 2.787256 2.163146 4.219129 3.363677 3.044625 4.617326 4.966383 4.427947 1.105138 3.811422 5.814277 2.929055 5.397186 6.047996 6.411978 4.242369 5.303742 0.000000 5.758182 7.196034 5.120852 5.030249 2.867801 2.168731 4.293290 3.303382 3.198635 4.581642 4.991313 4.586154 1.106312 3.688472 5.721764 3.103081 5.578609 5.917682 6.456702 4.428810 5.496868 1.777587 0.000000 4.439535 7.469318 5.825085 3.890555 3.459668 2.213281 4.743768 2.770604 4.233935 4.249223 5.055629 5.566890 1.100694 2.592673 5.135037 4.376888 6.715191 5.013421 6.512379 5.759691 6.779603 1.774636 1.778053 0.000000 2.518171 7.154052 6.279232 2.079124 4.146382 2.774970 4.983940 2.205408 5.344702 3.504852 4.725954 6.446361 2.679399 1.088959 3.875032 5.877830 7.763312 3.363563 6.015350 7.292350 8.114967 3.489099 3.328632 1.930507 0.000000 4.536395 3.781313 5.251576 3.350211 4.998214 4.756799 4.217205 3.495529 6.355310 2.214725 2.789412 6.409646 6.095931 3.881166 1.090552 7.655704 7.731258 2.107066 2.641186 8.783262 8.813576 6.780805 6.681125 6.198628 4.960716 0.000000 7.882617 7.321979 4.590406 6.954751 3.035775 3.334669 4.372250 4.791943 2.199883 5.736042 5.582401 3.483605 2.751565 5.599202 7.118316 1.094377 3.971781 7.642688 6.912470 2.170454 3.450009 2.289849 2.431668 3.721099 5.425896 7.936729 0.000000 10.460377 5.096059 2.798698 9.103295 4.470341 5.847947 4.065246 6.755361 3.474672 6.516502 5.307548 2.172227 6.619926 8.128151 7.818963 3.971855 1.094164 9.002248 5.641763 3.470023 2.197754 6.421814 6.601191 7.694686 8.616429 8.020816 5.065922 0.000000 2.583039 6.236551 7.198123 2.115675 6.197220 5.396834 5.949903 3.940620 7.657248 3.501657 4.715448 8.110406 6.301131 3.375161 2.195440 8.743722 9.508480 1.089878 5.036158 10.048508 10.383736 7.086670 6.928754 5.961714 4.189188 2.496267 8.720309 9.990168 0.000000 6.220578 2.047724 4.144915 4.888746 4.736698 5.016279 3.510415 4.159466 5.842165 2.684400 2.198298 5.490473 6.510875 5.030158 2.550216 7.242835 6.658609 3.850303 1.120656 8.152828 7.900531 7.001237 7.079970 6.895428 6.101521 1.906881 7.766629 6.737796 4.362896 0.000000 10.310991 8.270396 5.328329 9.295573 4.808074 5.564070 5.722478 6.997387 3.430289 7.666042 7.134485 3.913624 5.228301 7.971764 9.109024 2.175806 3.454686 9.831541 8.215804 1.095622 2.181097 4.672818 4.849981 6.208363 7.890242 9.778512 2.490832 4.368377 10.918543 9.217854 0.000000 11.399836 7.414943 4.686189 10.183975 5.341476 6.517115 5.621832 7.768001 3.921077 7.982140 7.044484 3.420362 6.731303 8.994408 9.403750 3.451021 2.175295 10.399220 7.737303 2.178888 1.096221 6.296880 6.493746 7.812705 9.195682 9.828703 4.341105 2.532479 11.458818 8.825600 2.498185 0.000000 0.999877 8.201220 8.258046 1.963765 6.542496 5.320744 6.915353 4.171323 7.901572 4.702006 6.107133 8.774701 5.546989 2.890733 4.101832 8.630052 10.159308 2.847110 6.942929 10.031180 10.713249 6.206037 6.264117 4.770062 2.936978 4.911391 8.271333 10.874376 2.889356 6.534113 10.698301 11.805233 0.000000 C17H12N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:13,20,21,16,17,15,18,14,19,6,10,9,8,11,12,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:33OO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s3s5;s6;s5;s8;s7s10;s3s9;s6;s4s8;s10;s9;s12;s4s15;s2s11;s16;s17s20;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5792605 0.2076898 0.1531594 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= 11325 NPrTT= 59130 LenC2= 9937 LenP2D= 32631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.25D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.291508771760 -912.857121767489 0.434387004271 -913.181496222050 -0.324374454561 -908.721414232436 4.460081989614 -913.536966697285 -4.815552464849 -913.628827322794 -0.091860625510 -913.689076613648 -0.060249290854 -913.695756793622 -0.006680179974 -913.697530587302 -0.001773793681 -913.698137934849 -0.000607347547 -913.698271677068 -0.000133742219 -913.698312084926 -0.000040407858 -913.698313556531 -0.000001471605 -913.698443694457 -0.000130137926 -913.698443667627 0.000000026830 -913.698443850050 -0.000000182423 -913.698444008728 -0.000000158678 -913.698444144143 -0.000000135415 -913.698444155356 -0.000000011213 -913.698444155574 -0.000000000218 -913.698444155624 -0.000000000050 -913.698444155597 0.000000000026 -913.698444156 22 9.093488420296e+02 -5.154629154055e+03 1.818442420084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384677560. IVT= 187480 IEndB= 187480 NGot= 2818572288 MDV= 2440383549 LenX= 2440383549 LenY= 2440328352 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500013. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.54D+03 3.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.10D+03 5.63D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 7.36D+00 2.39D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.17D-03 4.27D-03. 89 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 7.95D-07 5.52D-05. 21 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 6.98D-11 5.66D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.88D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 509 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.290 8.806 238.757 -3.460 -0.755 84.354 1309.983 185.578 584.492 -9.727 -3.910 134.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499.400S Sat Sep 2 04:28:11 2017 -18.87320 -18.73729 -14.15276 -13.96529 -9.99239 -9.98611 -9.96478 -9.95882 -9.95517 -9.94794 -9.94439 -9.92934 -9.91958 -9.91829 -9.91439 -9.91416 -9.90563 -9.90230 -9.90007 -9.89685 -9.89154 -1.06758 -0.92719 -0.90232 -0.85953 -0.79576 -0.76707 -0.75460 -0.72960 -0.70306 -0.67681 -0.65536 -0.65069 -0.62385 -0.60269 -0.58186 -0.55886 -0.55692 -0.52525 -0.49739 -0.49348 -0.48313 -0.47153 -0.45388 -0.44612 -0.44217 -0.42185 -0.40425 -0.40090 -0.39712 -0.39047 -0.38096 -0.37770 -0.36903 -0.36077 -0.35998 -0.35121 -0.33622 -0.33087 -0.32604 -0.31980 -0.30863 -0.30564 -0.29401 -0.29320 -0.28224 -0.24943 -0.22323 -0.20257 -0.19831 -0.17113 -0.16747 -0.11258 -0.09753 -0.06379 -0.05825 -0.03355 -0.00653 0.00263 0.01988 0.03702 0.05455 0.07765 0.08650 0.09699 0.10713 0.11563 0.11931 0.12341 0.12711 0.13479 0.14060 0.14889 0.15858 0.16027 0.17848 0.18167 0.18919 0.19520 0.19954 0.21097 0.21441 0.21639 0.22457 0.23495 0.24067 0.24426 0.25579 0.25766 0.26040 0.26714 0.27414 0.28258 0.28716 0.29200 0.29634 0.30754 0.31351 0.31995 0.32301 0.33641 0.33811 0.34639 0.34809 0.35163 0.35632 0.36293 0.37218 0.37272 0.38035 0.38797 0.39646 0.40131 0.40360 0.40851 0.41481 0.41634 0.42123 0.43732 0.44260 0.44953 0.45461 0.46256 0.47259 0.47346 0.47688 0.49705 0.51162 0.51941 0.52610 0.53276 0.54316 0.55318 0.55968 0.57267 0.58498 0.59759 0.61218 0.62559 0.63121 0.63499 0.64102 0.65049 0.66576 0.67559 0.68805 0.70813 0.72805 0.73865 0.74107 0.76899 0.77711 0.79234 0.81204 0.82750 0.84954 0.86349 0.87089 0.89472 0.90559 0.91773 0.93179 0.94019 0.95033 0.96158 0.97046 0.98834 1.00855 1.02375 1.03919 1.06624 1.07753 1.08904 1.11409 1.12445 1.14584 1.15800 1.16723 1.18274 1.20162 1.21954 1.22898 1.27636 1.27739 1.29826 1.33032 1.36063 1.39704 1.42140 1.48452 1.54193 1.57331 1.71568 22.26106 22.43691 22.47684 22.53186 22.55398 22.57791 22.58781 22.60169 22.62450 22.65263 22.66829 22.69250 22.70145 22.72844 22.78616 22.80394 22.83366 31.38433 31.60554 41.38478 41.56144 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 O O N N 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 -0.360102 -0.168925 0.021884 -0.059911 0.128118 0.108195 -0.337192 0.267411 0.179446 0.321116 0.176532 -0.042521 -0.834934 -0.389093 -0.319694 -0.342821 -0.341557 -0.265899 -0.221770 -0.279285 -0.220069 0.253608 0.253922 0.212799 0.287669 0.244809 0.228615 0.259828 0.281260 0.133188 0.221305 0.224656 0.379411 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 O O N N C C C C C C C C C C C C C C C C C 0.019309 -0.168925 0.021884 -0.059911 0.128118 0.108195 -0.337192 0.267411 0.179446 0.321116 0.176532 -0.042521 -0.114604 -0.101424 -0.074885 -0.114207 -0.081729 0.015361 -0.088582 -0.057980 0.004586 0.00000 -3.36529871e+00 -3.02006735e+00 7.10437372e-01 4.55290304e+02 8.80646478e+00 2.38757285e+02 -3.45977711e+00 -7.54616300e-01 8.43535214e+01 -7.2818 -0.0005 0.0004 0.0005 3.4935 8.3971 29.7939 52.0230 63.5561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6350 51.9967 63.5518 86.3506 95.4420 134.4342 148.0994 155.1458 195.5933 217.0241 251.0444 261.7080 268.7904 304.2145 334.1069 344.0915 358.3348 378.7056 430.2718 434.4500 454.8051 471.8942 525.3478 542.4738 561.3506 573.2346 584.8952 601.7232 617.8354 662.1998 679.0575 705.4019 738.3261 746.5442 766.1741 777.4238 813.5531 828.8394 860.4523 873.0681 893.2489 899.9140 924.0654 942.6634 946.5262 961.8062 981.3618 1016.7150 1020.7500 1035.5234 1065.7512 1092.9198 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