Gaussian 09 GINC-KIMIK2021 CBGUSER 000186883 EM64L-G09RevD.01 13-Oct-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 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,12,10,18,17,16,14,8,7,15,13,11,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s7;s8s10;s3s6;s9;s4s8;s11s14;s13;s15s17;s1;s2;s10;s12;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7808.inp" -scrdir="/scratch/" chk=000186883.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186883 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 16 16 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 17 17 18 19 19 19 20 20 20 9 19 11 20 13 15 6 7 9 8 13 10 11 12 15 14 12 21 16 22 17 16 23 18 24 18 25 26 27 28 29 30 31 32 1.376 1.4496 1.382 1.4478 1.2062 1.2096 1.4241 1.4214 1.4505 1.3894 1.5065 1.4228 1.4479 1.418 1.5018 1.3751 1.3761 1.0944 1.373 1.0939 1.5032 1.4227 1.0864 1.4988 1.0859 1.3329 1.0901 1.0913 1.0927 1.0938 1.0988 1.0937 1.0981 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 6 6 7 5 5 8 5 5 10 6 6 12 1 1 5 7 7 12 2 2 7 8 8 10 3 3 6 9 9 16 4 4 8 11 11 14 13 13 18 15 15 17 1 1 1 27 27 28 2 2 2 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 9 8 13 13 10 11 11 12 15 15 5 14 14 12 21 21 7 16 16 10 22 22 6 17 17 16 23 23 8 18 18 14 24 24 18 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.8028 117.3796 118.3322 124.2949 117.3588 120.0978 122.7627 117.0483 120.1538 118.6357 121.2104 120.8011 120.7229 118.4587 112.6486 125.0539 122.1932 120.3765 118.3199 121.301 111.6759 126.1945 122.1295 119.8026 118.6406 121.5513 124.4637 121.2466 113.9834 120.0521 121.7275 118.2133 122.9743 121.9386 115.0568 119.3564 122.3287 118.3093 120.039 115.6832 124.2076 120.8153 115.2796 123.9038 109.9662 110.4884 101.3355 112.4073 111.5423 110.571 110.4044 101.6444 110.3429 111.0117 112.0201 110.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 20 20 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 8 8 5 5 11 11 5 5 10 10 6 6 15 15 6 6 12 12 1 1 5 5 7 7 21 21 2 2 7 7 3 3 6 6 9 9 23 23 4 4 8 8 13 13 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 19 19 19 11 11 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 5 14 27 28 29 7 16 30 31 32 8 13 8 13 10 11 10 11 1 14 1 14 12 15 12 15 3 17 3 17 12 21 12 21 2 16 2 16 10 22 10 22 4 18 4 18 16 23 16 23 8 22 8 22 14 24 14 24 18 25 18 25 11 24 11 24 17 26 17 26 15 26 15 26 165.3818 -18.2776 70.3558 -54.3038 -171.5273 179.2601 -0.827 -61.7492 -179.6058 62.6225 -7.8035 168.6183 170.7914 -12.7868 4.0864 -175.8393 -174.6067 5.4677 -8.0105 175.5292 170.597 -5.8633 6.4594 -172.0033 -170.1623 11.375 -38.1798 148.1297 138.3443 -35.3462 1.0706 -179.5151 -179.0057 0.4086 178.0912 -1.8258 -1.8336 178.2494 -1.1771 177.986 177.3197 -3.5173 -164.9869 16.981 16.5151 -161.517 -173.7118 5.3005 2.2969 -178.6908 -2.5933 178.2687 178.0101 -1.1279 178.2349 -0.8812 -1.8606 179.0233 -142.1156 34.966 31.8005 -151.1178 1.6362 -179.2121 -177.4104 1.7412 160.3825 -19.2298 -21.563 158.8248 -3.1896 176.3879 179.9908 -0.4317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9356 LenP2D= 30892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00589 0.01059 0.01119 0.01291 0.01489 0.01640 0.01683 0.01713 0.01763 0.01849 0.01898 0.01928 0.01935 0.02022 0.02048 0.02083 0.02096 0.02143 0.02152 0.02164 0.02271 0.03349 0.04308 0.04427 0.09942 0.10014 0.10604 0.10633 0.15720 0.15905 0.15924 0.15951 0.15987 0.15991 0.15996 0.16001 0.16004 0.16017 0.16116 0.16850 0.21876 0.22340 0.22489 0.22802 0.23749 0.24097 0.24455 0.24503 0.24746 0.24818 0.24989 0.25307 0.26157 0.29003 0.29568 0.30900 0.31252 0.32171 0.32393 0.33826 0.33915 0.34320 0.34348 0.34372 0.34379 0.34457 0.34498 0.34656 0.34803 0.35216 0.35427 0.37011 0.37743 0.38088 0.38351 0.39446 0.40443 0.41849 0.43312 0.45175 0.48039 0.48338 0.48605 0.49044 0.50372 0.53749 0.57332 0.78918 1.00505 RFO step: Lambda=-3.29728822D-08. 1 2 0.00096168 0.00000071 0.00000052 0.00000004 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 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 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 2.63432 2.76489 2.65269 2.76614 2.40216 2.40647 2.73282 2.74079 2.73328 2.68359 2.83691 2.70408 2.72819 2.69590 2.83675 2.64763 2.63104 2.06505 2.64029 2.06776 2.82026 2.69308 2.06664 2.80265 2.06612 2.57928 2.07108 2.07003 2.09415 2.09034 2.07774 2.09277 2.07797 2.09272 2.06239 2.04796 2.06276 2.16411 2.05538 2.08295 2.15282 2.03481 2.09155 2.08987 2.10172 2.10731 2.11922 2.05663 2.02743 2.15526 2.09664 2.10568 2.06220 2.11493 2.00684 2.17758 2.09876 2.09605 2.05840 2.12793 2.15586 2.06803 2.05186 2.11574 2.09922 2.06743 2.12232 2.10400 2.05658 2.09285 2.11712 2.07224 2.12537 2.01613 2.13688 2.10236 2.03383 2.14617 1.94333 1.93509 1.83368 1.92124 1.91294 1.91566 1.94096 1.83605 1.93967 1.91693 1.91397 1.91491 2.88411 -0.35190 1.20754 -0.93787 -3.00624 3.12536 -0.01460 -1.05429 -3.12862 1.08333 -0.21492 2.75078 2.87903 -0.43846 0.13839 -3.01374 -2.95856 0.17249 -0.23897 2.99366 2.85516 -0.19539 0.13396 -3.00001 -2.84343 0.30579 -0.39833 2.87620 2.57185 -0.43681 0.02379 3.13632 -3.10719 0.00534 3.10275 -0.04039 -0.04945 3.09059 0.03093 3.13027 -3.11803 -0.01868 3.08047 -0.03568 -0.05371 3.11333 -2.95738 0.14080 0.08621 -3.09879 -0.11027 3.07530 3.06127 -0.03634 3.06597 -0.02749 -0.07391 3.11581 -2.70534 0.33347 0.31021 -2.93417 0.05193 -3.13656 -3.04703 0.04767 3.05619 -0.04293 -0.11057 3.07350 -0.03244 3.06386 -3.06410 0.03220 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 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 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00014 0.00001 -0.00003 0.00000 -0.00010 0.00000 -0.00006 0.00002 -0.00010 -0.00002 -0.00007 0.00000 0.00001 0.00000 -0.00006 -0.00007 -0.00001 -0.00011 -0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00007 0.00007 0.00002 0.00002 -0.00004 0.00007 0.00009 -0.00016 -0.00004 -0.00001 0.00005 -0.00007 0.00003 0.00004 0.00002 -0.00011 0.00008 0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00007 0.00002 -0.00004 0.00002 -0.00002 -0.00012 0.00012 -0.00001 -0.00010 0.00011 -0.00007 -0.00002 0.00009 -0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00003 -0.00008 0.00011 -0.00003 -0.00006 0.00004 -0.00003 -0.00001 0.00008 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00137 -0.00141 0.00154 0.00157 0.00160 -0.00003 -0.00011 -0.00003 -0.00002 -0.00003 0.00011 0.00010 0.00019 0.00017 -0.00020 -0.00011 -0.00027 -0.00018 0.00018 0.00023 0.00026 0.00030 0.00007 0.00015 0.00006 0.00014 -0.00045 -0.00016 -0.00045 -0.00015 0.00010 0.00006 0.00001 -0.00002 -0.00010 -0.00003 -0.00001 0.00006 -0.00017 -0.00019 -0.00025 -0.00027 -0.00041 -0.00023 -0.00033 -0.00014 -0.00018 -0.00026 -0.00022 -0.00029 0.00009 0.00011 0.00013 0.00015 0.00019 0.00019 0.00011 0.00011 0.00052 0.00040 0.00025 0.00013 0.00001 0.00001 0.00009 0.00009 0.00047 0.00036 0.00029 0.00017 -0.00029 -0.00017 -0.00015 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00006 0.00008 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 0.00001 0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00006 0.00004 -0.00003 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00006 0.00003 -0.00003 0.00005 -0.00003 0.00001 -0.00003 -0.00031 -0.00048 0.00068 0.00064 0.00069 0.00006 0.00028 -0.00019 -0.00016 -0.00013 0.00005 0.00016 -0.00022 -0.00011 -0.00013 -0.00022 0.00013 0.00004 0.00021 0.00038 -0.00005 0.00012 0.00004 0.00014 -0.00006 0.00005 0.00007 -0.00009 0.00017 0.00001 0.00011 0.00008 0.00020 0.00017 0.00006 -0.00015 -0.00003 -0.00024 -0.00006 0.00012 -0.00016 0.00002 -0.00003 -0.00010 0.00007 0.00000 0.00003 -0.00012 -0.00015 -0.00030 -0.00002 -0.00020 0.00002 -0.00017 -0.00011 0.00006 0.00012 0.00029 -0.00016 -0.00008 -0.00001 0.00006 0.00003 -0.00013 0.00018 0.00002 0.00003 -0.00005 0.00010 0.00002 -0.00005 0.00004 -0.00013 -0.00004 -0.00004 -0.00003 0.00002 -0.00005 -0.00001 0.00006 -0.00014 0.00005 -0.00003 0.00006 -0.00002 -0.00001 -0.00009 0.00003 -0.00009 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00007 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00009 0.00002 0.00000 -0.00004 0.00006 0.00011 -0.00015 -0.00002 0.00001 0.00002 -0.00008 0.00002 0.00005 0.00005 -0.00013 0.00007 0.00001 -0.00001 -0.00001 -0.00008 0.00002 0.00006 0.00004 -0.00003 0.00000 -0.00002 -0.00009 0.00010 0.00000 -0.00016 0.00014 -0.00011 0.00002 0.00009 -0.00004 -0.00004 0.00007 -0.00006 -0.00001 0.00006 -0.00004 0.00007 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 0.00007 -0.00007 0.00003 -0.00006 0.00004 -0.00002 0.00002 -0.00001 -0.00168 -0.00189 0.00222 0.00221 0.00228 0.00003 0.00017 -0.00023 -0.00018 -0.00015 0.00017 0.00025 -0.00003 0.00006 -0.00033 -0.00033 -0.00015 -0.00015 0.00040 0.00061 0.00021 0.00042 0.00011 0.00029 0.00000 0.00019 -0.00038 -0.00024 -0.00028 -0.00014 0.00021 0.00014 0.00021 0.00014 -0.00004 -0.00018 -0.00004 -0.00018 -0.00023 -0.00007 -0.00041 -0.00025 -0.00045 -0.00033 -0.00027 -0.00014 -0.00016 -0.00038 -0.00037 -0.00060 0.00007 -0.00009 0.00014 -0.00002 0.00008 0.00025 0.00023 0.00040 0.00036 0.00032 0.00024 0.00019 0.00004 -0.00012 0.00027 0.00011 0.00051 0.00031 0.00038 0.00019 -0.00034 -0.00013 -0.00028 -0.00007 2.63428 2.76486 2.65271 2.76609 2.40215 2.40653 2.73269 2.74084 2.73326 2.68365 2.83688 2.70407 2.72810 2.69593 2.83666 2.64762 2.63099 2.06506 2.64032 2.06776 2.82026 2.69305 2.06664 2.80258 2.06610 2.57930 2.07106 2.07001 2.09414 2.09034 2.07774 2.09276 2.07797 2.09271 2.06248 2.04804 2.06279 2.16411 2.05534 2.08300 2.15293 2.03466 2.09153 2.08988 2.10173 2.10724 2.11925 2.05668 2.02748 2.15512 2.09671 2.10570 2.06219 2.11492 2.00676 2.17761 2.09881 2.09609 2.05837 2.12793 2.15584 2.06793 2.05196 2.11574 2.09907 2.06758 2.12222 2.10401 2.05667 2.09281 2.11708 2.07231 2.12531 2.01612 2.13695 2.10232 2.03390 2.14615 1.94331 1.93517 1.83366 1.92122 1.91302 1.91558 1.94098 1.83599 1.93971 1.91691 1.91399 1.91490 2.88243 -0.35379 1.20976 -0.93565 -3.00396 3.12539 -0.01443 -1.05452 -3.12880 1.08317 -0.21475 2.75103 2.87900 -0.43840 0.13806 -3.01407 -2.95871 0.17234 -0.23858 2.99427 2.85537 -0.19497 0.13406 -2.99971 -2.84343 0.30597 -0.39871 2.87595 2.57157 -0.43695 0.02400 3.13646 -3.10698 0.00549 3.10271 -0.04057 -0.04949 3.09041 0.03070 3.13020 -3.11844 -0.01893 3.08002 -0.03600 -0.05397 3.11318 -2.95754 0.14042 0.08584 -3.09939 -0.11019 3.07521 3.06141 -0.03637 3.06605 -0.02724 -0.07368 3.11621 -2.70497 0.33379 0.31044 -2.93398 0.05197 -3.13668 -3.04675 0.04778 3.05669 -0.04262 -0.11019 3.07369 -0.03278 3.06373 -3.06438 0.03212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.005756 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.177523e-08 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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 16 17 17 18 19 19 19 20 20 20 9 19 11 20 13 15 6 7 9 8 13 10 11 12 15 14 12 21 16 22 17 16 23 18 24 18 25 26 27 28 29 30 31 32 1.394 1.4631 1.4037 1.4638 1.2712 1.2735 1.4461 1.4504 1.4464 1.4201 1.5012 1.4309 1.4437 1.4266 1.5011 1.4011 1.3923 1.0928 1.3972 1.0942 1.4924 1.4251 1.0936 1.4831 1.0933 1.3649 1.096 1.0954 1.1082 1.1062 1.0995 1.1074 1.0996 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 6 6 7 5 5 8 5 5 10 6 6 12 1 1 5 7 7 12 2 2 7 8 8 10 3 3 6 9 9 16 4 4 8 11 11 14 13 13 18 15 15 17 1 1 1 27 27 28 2 2 2 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 9 9 8 13 13 10 11 11 12 15 15 5 14 14 12 21 21 7 16 16 10 22 22 6 17 17 16 23 23 8 18 18 14 24 24 18 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.1663 117.3393 118.1877 123.9943 117.7643 119.3442 123.3477 116.5859 119.8369 119.7407 120.4195 120.74 121.4226 117.836 116.1633 123.4871 120.1285 120.6467 118.1554 121.1764 114.9836 124.7664 120.2499 120.0949 117.9379 121.9211 123.5219 118.4892 117.5629 121.2229 120.2766 118.4552 121.6002 120.5501 117.8335 119.9113 121.3022 118.7305 121.7745 115.5157 122.4345 120.4564 116.5297 122.9664 111.3449 110.8727 105.0624 110.0792 109.6037 109.7591 111.2086 105.198 111.1351 109.8321 109.6622 109.7163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 20 20 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 8 8 5 5 11 11 5 5 10 10 6 6 15 15 6 6 12 12 1 1 5 5 7 7 21 21 2 2 7 7 3 3 6 6 9 9 23 23 4 4 8 8 13 13 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 19 19 19 11 11 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 5 14 27 28 29 7 16 30 31 32 8 13 8 13 10 11 10 11 1 14 1 14 12 15 12 15 3 17 3 17 12 21 12 21 2 16 2 16 10 22 10 22 4 18 4 18 16 23 16 23 8 22 8 22 14 24 14 24 18 25 18 25 11 24 11 24 17 26 17 26 15 26 15 165.2475 -20.1624 69.1867 -53.7358 -172.2451 179.0698 -0.8368 -60.4067 -179.2566 62.07 -12.3138 157.6079 164.9564 -25.1219 7.9293 -172.6748 -169.5131 9.8828 -13.6922 171.5239 163.5887 -11.1952 7.6751 -171.8878 -162.9168 17.5203 -22.8224 164.7939 147.3563 -25.0274 1.3629 179.6978 -178.0289 0.3061 177.7744 -2.3144 -2.8333 177.0779 1.772 179.3513 -178.6499 -1.0706 176.498 -2.0442 -3.0772 178.3807 -169.4457 8.0671 4.9396 -177.5476 -6.3179 176.2018 175.3979 -2.0824 175.6672 -1.5751 -4.2348 178.5229 -155.0044 19.1064 17.7735 -168.1158 2.9751 -179.7119 -174.5818 2.7312 175.1066 -2.4598 -6.3352 176.0984 -1.8587 175.546 -175.5599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:20,19,12,10,18,17,16,14,8,7,15,13,11,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s7;s8s10;s3s6;s9;s4s8;s11s14;s13;s15s17;s1;s2;s10;s12;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521503 0.000000 2.412598 6.583965 0.000000 6.287383 6.929671 5.042831 0.000000 2.352576 3.657310 3.051336 4.819342 0.000000 2.789620 4.782135 2.404334 3.610275 1.424121 0.000000 3.647680 2.341940 4.383333 5.056828 1.421417 2.443341 0.000000 4.159345 4.940347 3.509438 2.386603 2.437823 1.389379 2.800851 0.000000 1.376009 4.160284 3.104717 6.128715 1.450527 2.541658 2.453468 3.789144 0.000000 4.806588 2.696779 5.064117 4.235540 2.465059 2.813469 1.422786 2.417405 3.766196 0.000000 4.151958 1.382035 5.363510 6.483886 2.467694 3.762254 1.447913 4.248641 2.784651 2.501151 0.000000 5.007601 4.072790 4.726983 2.863587 2.833042 2.441054 2.428567 1.417997 4.277733 1.376059 3.756772 0.000000 2.608640 6.164476 1.206180 4.020777 2.572853 1.506469 3.843030 2.470511 3.069721 4.308055 5.028555 3.787732 0.000000 2.440855 3.725403 4.359830 7.292717 2.473919 3.792348 2.840796 4.910220 1.375094 4.262753 2.413370 5.105853 4.432794 0.000000 5.105825 6.396039 3.937426 1.209602 3.817930 2.513508 4.300529 1.501787 5.041124 3.775880 5.748261 2.509109 2.854074 6.267983 0.000000 3.718222 2.456833 5.363794 7.451813 2.860812 4.283148 2.468994 5.103104 2.423739 3.763010 1.372950 4.896850 5.270282 1.422729 6.575799 0.000000 3.790415 7.282414 2.365441 3.540958 3.802001 2.523846 4.944087 2.864169 4.392289 5.121548 6.235966 4.273290 1.503155 5.766519 2.463666 6.581445 0.000000 4.840174 7.380800 3.477201 2.372256 4.267554 2.875736 5.122161 2.531453 5.179107 4.925468 6.525937 3.810111 2.458035 6.520086 1.498781 7.115615 1.332881 0.000000 1.449569 6.452055 3.228560 7.662175 3.684252 4.198779 4.866050 5.581889 2.419784 6.128102 5.074500 6.422703 3.792987 2.871692 6.473997 4.292148 4.892629 6.070883 0.000000 6.438048 1.447833 7.737969 8.375800 4.879253 6.115153 3.686861 6.371542 5.075457 4.141694 2.417986 5.517032 7.430622 4.284853 7.836676 2.864203 8.610262 8.783080 7.149452 0.000000 5.765158 2.313439 6.125588 4.930494 3.443990 3.907015 2.167802 3.421634 4.619441 1.094394 2.706258 2.157782 5.399049 4.871360 4.665445 4.075630 6.191132 5.910179 7.028343 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6.417712 5.194298 6.809662 4.292148 2.913606 7.012163 4.271391 5.544596 6.730482 1.106161 7.121951 7.269382 7.889781 2.496341 4.802858 5.650090 7.683681 1.814759 0.000000 2.045898 7.518330 3.472753 7.992313 4.433037 4.682999 5.740795 6.043858 3.319078 6.906900 6.119135 7.026095 4.099383 3.958185 6.748451 5.378399 5.004516 6.219867 1.099492 8.238667 7.863840 8.046065 3.669461 6.039518 4.926095 7.043865 1.804035 1.804106 0.000000 6.432895 2.131188 7.968503 8.900147 5.175576 6.505042 4.103831 6.867726 5.160499 4.727808 2.764927 6.092010 7.763163 4.192689 8.336554 2.857917 9.049042 9.295696 7.014781 1.107444 4.349495 6.764400 4.675488 2.375976 9.924476 10.333677 6.697790 7.044557 8.066853 0.000000 7.494327 2.048350 8.555466 8.785817 5.774113 6.927062 4.449191 7.003330 6.127068 4.619065 3.327378 5.975188 8.263058 5.365285 8.409452 3.948555 9.469900 9.537781 8.246703 1.099616 3.906054 6.439521 6.025080 3.666959 10.422599 10.533200 8.107550 8.192505 9.284033 1.806067 0.000000 6.571291 2.130260 7.645162 8.955283 5.177622 6.467000 4.119549 6.873648 5.222319 4.764869 2.775625 6.138550 7.608014 4.248314 8.350461 2.869204 8.961845 9.273723 7.107073 1.107420 4.400604 6.835273 4.759515 2.360168 9.806742 10.331417 6.994264 6.874126 8.183644 1.810558 1.804765 0.000000 0.5010311 0.2836430 0.1872743 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9313 LenP2D= 30637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.291352035427 -916.376899930950 -0.085547895523 -916.453949901253 -0.077049970304 -915.904948667309 0.549001233944 -916.527855225064 -0.622906557755 -916.564451366661 -0.036596141597 -916.572859882120 -0.008408515458 -916.573277382449 -0.000417500330 -916.573317727198 -0.000040344749 -916.573325853246 -0.000008126048 -916.573444401521 -0.000118548275 -916.573444369090 0.000000032431 -916.573444639210 -0.000000270120 -916.573444857673 -0.000000218462 -916.573444908316 -0.000000050644 -916.573444910480 -0.000000002163 -916.573444910739 -0.000000000259 -916.573444910752 -0.000000000013 -916.573444910764 -0.000000000012 -916.573444911 19 9.134131928542e+02 -5.121289335840e+03 1.801041143528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06375764e+00 1.01218072e+00 -4.67722352e-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 8 8 8 8 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 0.006766088 0.006223003 -0.007764056 0.002284650 -0.006832685 -0.000371899 0.001780255 0.056699602 0.062149781 -0.036490696 -0.076794129 -0.000233402 0.007982829 0.007547479 0.004842851 0.001487202 0.019202772 -0.000832372 0.010747593 0.000211540 0.000429114 -0.008179033 -0.012154845 -0.001212516 -0.020811043 -0.008227531 -0.002950502 0.015121643 -0.005961291 0.002166078 -0.016631807 -0.016959733 -0.003256703 -0.010684859 -0.007742217 -0.001820027 -0.014609484 -0.058816625 -0.053739793 0.012038109 0.000008486 0.002455213 0.032830658 0.073687841 -0.000733082 0.005291254 0.011014703 0.002174644 0.013163581 0.026639119 0.004993196 -0.011566937 -0.027141383 -0.009832771 -0.015417886 -0.001186238 -0.003911332 -0.004486133 -0.013679839 -0.001142605 -0.000818445 0.001287644 -0.000188319 -0.000829525 -0.000014918 -0.000153448 0.000491872 0.004918432 -0.000113560 0.005237821 -0.000863035 0.000277242 -0.005065469 0.002681901 0.001732630 -0.004564825 0.000351249 0.000483427 0.006699242 0.007029389 -0.003448097 0.004178593 0.002435990 0.006382588 0.003332747 0.007725057 0.001586868 0.006442322 0.004482544 -0.004525990 0.008527004 0.000571098 0.000673840 0.005752679 0.003656623 0.005883001 0.076794129 0.018593751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.598024132371 -916.598050755349 -0.000026622978 -916.598047649990 0.000003105359 -916.598051102476 -0.000003452486 -916.598051082890 0.000000019586 -916.598051176181 -0.000000093291 -916.598051179045 -0.000000002864 -916.598051179250 -0.000000000205 -916.598051179288 -0.000000000038 -916.598051179246 0.000000000041 -916.598051179 10 9.122672698638e+02 -5.076519119387e+03 1.779321419880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804916 -18.793304 -18.765137 -18.761766 -9.998078 -9.996826 -9.974140 -9.972500 -9.961643 -9.951653 -9.938610 -9.937680 -9.935713 -9.935016 -9.934016 -9.932175 -9.920944 -9.919917 -9.919045 -9.917058 -0.981057 -0.974308 -0.955494 -0.950926 -0.811968 -0.775334 -0.748435 -0.718717 -0.697580 -0.679107 -0.658471 -0.628776 -0.626799 -0.587872 -0.583605 -0.548482 -0.521096 -0.500748 -0.482023 -0.474459 -0.465531 -0.442853 -0.436766 -0.431177 -0.424521 -0.415287 -0.408402 -0.400094 -0.391282 -0.386678 -0.377774 -0.375538 -0.374282 -0.363548 -0.359036 -0.358658 -0.347358 -0.331972 -0.325063 -0.313759 -0.305908 -0.292285 -0.283113 -0.261565 -0.250952 -0.240340 -0.235540 -0.215164 -0.206700 -0.179772 -0.144545 -0.079904 -0.068429 -0.024548 -0.009783 0.016899 0.031644 0.043255 0.068600 0.078484 0.087727 0.097938 0.108846 0.111598 0.132422 0.135640 0.144538 0.147783 0.151869 0.158127 0.161004 0.165803 0.170057 0.171904 0.177995 0.190699 0.197483 0.201211 0.211165 0.219684 0.220912 0.236525 0.238755 0.246084 0.255615 0.260018 0.266300 0.272070 0.277282 0.284537 0.292669 0.296665 0.306361 0.307850 0.316134 0.322973 0.327367 0.331188 0.333485 0.340511 0.342161 0.353224 0.361013 0.368200 0.370025 0.373812 0.384415 0.387942 0.392050 0.398678 0.407069 0.413448 0.416988 0.427796 0.428971 0.431654 0.437081 0.465964 0.477662 0.488358 0.491827 0.500309 0.502078 0.516285 0.517721 0.541530 0.560647 0.570223 0.583368 0.593028 0.617988 0.630699 0.636084 0.646687 0.660592 0.686754 0.708745 0.715656 0.747454 0.754273 0.765098 0.775639 0.794753 0.800098 0.803787 0.812010 0.832278 0.842131 0.861903 0.893920 0.904783 0.915507 0.936463 0.939909 0.948366 0.971480 0.973256 0.987734 0.998341 1.010021 1.036449 1.040525 1.059471 1.076046 1.081249 1.100067 1.111001 1.130248 1.139686 1.158312 1.168283 1.188102 1.197380 1.254648 1.261584 1.291325 1.331671 1.358876 1.411481 1.473223 1.669507 1.716351 1.761208 1.819140 22.222397 22.450321 22.498217 22.506404 22.513081 22.542889 22.550178 22.584613 22.591774 22.632045 22.674625 22.696931 22.711532 22.759904 22.767530 22.793596 41.535340 41.539634 41.555690 41.575377 29.116430 29.116062 29.117151 29.116777 15.955078 15.955480 15.955109 15.955365 15.958274 15.958348 15.952637 15.952964 15.953621 15.952799 15.952544 15.953805 15.954116 15.953519 15.953919 15.953519 2.533022 2.521740 2.605933 2.638681 1.564390 1.612374 1.579023 1.700706 1.656374 1.720761 1.666942 1.839567 1.713583 1.528462 1.493432 1.520738 1.714689 1.520383 1.456740 1.506017 1.672698 1.403386 1.516182 1.527023 1.166627 1.189762 1.295750 1.399389 1.375605 1.388458 1.331152 1.783362 1.436334 1.794936 1.729370 1.373831 1.645682 1.599031 1.727502 1.499345 1.332288 2.099894 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13231 0.85937 0.94300 0.90646 1.21038 0.95651 1.26916 0.39640 0.13874 0.45228 1.13231 0.85939 0.94300 0.89979 1.00155 1.12429 1.30808 0.18027 0.34578 0.47421 1.13258 0.85908 0.98036 0.87685 1.32982 1.02558 0.99272 0.42647 0.27638 0.28548 1.13257 0.85911 0.97990 0.86670 1.30620 1.09511 0.94975 0.41285 0.26402 0.33685 1.17430 0.81373 0.74683 0.49520 0.90995 0.90647 0.79677 -0.14532 -0.09534 0.22697 1.17434 0.81369 0.74712 0.51691 0.90765 0.90237 0.78871 -0.10294 -0.08830 0.18874 1.17432 0.81377 0.75086 0.48959 0.90292 0.92087 0.79052 -0.13587 -0.14524 0.21502 1.17435 0.81377 0.75115 0.49714 0.90321 0.92020 0.78074 -0.05163 -0.22556 0.22081 1.17440 0.81385 0.76871 0.34166 0.89552 0.82302 0.82406 0.04600 -0.08993 0.18405 1.17438 0.81394 0.75333 0.57936 0.94054 0.93072 0.74027 0.12630 0.13839 0.21420 1.17439 0.81385 0.76800 0.34258 0.88761 0.82553 0.83207 -0.06639 0.06287 0.19886 1.17437 0.81396 0.75181 0.57796 0.92477 0.93926 0.75222 0.10137 0.16169 0.21522 1.17457 0.81379 0.78616 0.40181 0.91761 0.79451 0.77135 0.08010 0.12639 0.10967 1.17430 0.81406 0.74383 0.54943 0.90192 0.93420 0.80266 0.04777 0.13989 0.27425 1.17458 0.81375 0.78921 0.38504 0.92130 0.86146 0.70196 0.10719 0.07955 0.17003 1.17430 0.81407 0.74333 0.55330 0.93567 0.90128 0.80464 0.15077 0.03209 0.27606 1.17448 0.81395 0.76473 0.54959 0.90793 0.93182 0.74256 0.07361 0.10411 0.19224 1.17445 0.81397 0.76072 0.55622 0.93860 0.90014 0.75833 0.16136 0.01481 0.20983 1.17435 0.81431 0.74911 0.68637 0.95367 0.72495 0.95557 0.20120 0.08558 0.18352 1.17435 0.81431 0.74862 0.68725 0.69090 0.98194 0.96172 0.05789 0.23066 0.18289 0.51146 0.20350 0.50910 0.20392 0.51477 0.24758 0.51515 0.24259 0.50856 0.23308 0.50885 0.22912 0.51264 0.27472 0.51045 0.25928 0.51258 0.24024 0.51127 0.26586 0.51265 0.24025 0.51150 0.26527 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 O O O O 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 -0.264611 -0.268662 -0.185315 -0.203059 0.170443 0.151725 0.223227 0.215827 0.218663 -0.411425 0.160630 -0.412615 0.024060 -0.382300 -0.004066 -0.385510 -0.255035 -0.288406 -0.528637 -0.530523 0.285038 0.286987 0.237652 0.242261 0.258357 0.262021 0.212640 0.230266 0.247176 0.222869 0.247094 0.223227 0.00000 2.04807250e+00 9.97382243e-01 2.53472785e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2057 2.5351 0.0644 5.7905 -92.2516 -109.0012 -121.8639 -8.5131 3.5526 -4.2710 15.4540 -1.2956 -14.1583 -8.5131 3.5526 -4.2710 114.1562 94.2055 -75.3250 69.5599 34.6082 0.4159 19.1190 5.5441 -16.6614 16.2377 -3804.2854 -2254.1062 -344.0147 -325.2133 -130.3663 -50.9620 -147.7352 -187.1539 -155.4055 -1222.8695 -848.0468 -505.8917 -117.6111 -70.9222 14.6381 0 -916.5980512 9.586E-9 1.828E-5 11.4896449,-0.963259,-10.5263858,-6.3292641,2.6412381,-3.1753589 C01 [X(C16H12O4)] 2.0480725 0.9973822 0.0253473 @ 0.000040738 0.000016651 -0.000003615 0.000018509 -0.000007101 -0.000004478 -0.000005835 -0.000013612 -0.000010324 0.000000378 -0.000031779 -0.000012368 -0.000053456 -0.000001628 0.000000509 0.000077943 0.000035686 0.000005252 0.000038191 -0.000014566 -0.000000173 -0.000054571 -0.000039511 -0.000005720 -0.000016528 0.000002937 0.000007521 -0.000017347 0.000004257 -0.000004355 -0.000027569 0.000012710 0.000002325 0.000029684 0.000004695 0.000016009 -0.000005399 -0.000007474 0.000002935 0.000006822 -0.000002020 0.000002450 0.000015452 0.000067659 0.000012314 0.000001886 0.000008428 0.000006462 -0.000014301 0.000019804 0.000001872 -0.000000285 -0.000026622 0.000002830 -0.000014875 -0.000023477 -0.000014633 -0.000019052 0.000002060 0.000006882 0.000001737 -0.000003869 0.000005931 -0.000002495 -0.000002199 0.000001410 -0.000009289 0.000004174 -0.000016776 -0.000002344 -0.000005939 -0.000008967 0.000006339 0.000003291 -0.000005441 0.000002475 0.000002672 0.000006403 0.000000447 -0.000002716 -0.000002317 0.000006591 0.000009696 -0.000000689 -0.000004110 -0.000005490 0.000008437 0.000001850 -0.000005264 -0.000000821 -0.000003535 -0.000000355 0.000001816 0.000001950 -0.000001100 -0.000000679 256.16879999999986 AuxInfo=1/0/N:20,19,12,10,18,17,16,14,8,7,15,13,11,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s7;s8s10;s3s6;s9;s4s8;s11s14;s13;s15s17;s1;s2;s10;s12;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000186883 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,12,10,18,17,16,14,8,7,15,13,11,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s7;s8s10;s3s6;s9;s4s8;s11s14;s13;s15s17;s1;s2;s10;s12;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8543.inp" -scrdir="/scratch/" chk=000186883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186883 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 16 16 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000039 0.023440 0.005146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.3323827751 224 528 224 70 70 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 32 32 32 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,12,10,18,17,16,14,8,7,15,13,11,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s7;s8s10;s3s6;s9;s4s8;s11s14;s13;s15s17;s1;s2;s10;s12;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.620692 0.000000 2.631837 6.574450 0.000000 6.424196 6.994840 5.369225 0.000000 2.411109 3.742067 3.035079 4.892029 0.000000 2.884905 4.881059 2.444851 3.705373 1.446147 0.000000 3.712507 2.401383 4.365546 5.096658 1.450363 2.485235 0.000000 4.251306 5.035779 3.613990 2.424552 2.474028 1.420092 2.840302 0.000000 1.394023 4.248721 3.088343 6.190734 1.446392 2.553892 2.479930 3.813737 0.000000 4.868483 2.762066 5.078612 4.232804 2.493246 2.850913 1.430937 2.442464 3.787663 0.000000 4.227227 1.403741 5.316935 6.509087 2.503052 3.806060 1.443697 4.283828 2.848819 2.494760 0.000000 5.072865 4.154188 4.799966 2.840772 2.863034 2.474460 2.452986 1.426612 4.294064 1.392286 3.769837 0.000000 2.844849 6.224800 1.271167 4.172884 2.594588 1.501226 3.861629 2.485667 3.126416 4.312253 5.053532 3.796269 0.000000 2.462022 3.762266 4.300428 7.350310 2.467668 3.811960 2.836632 4.938647 1.401065 4.264812 2.443132 5.116727 4.481043 0.000000 5.218229 6.485845 4.114907 1.273451 3.860517 2.548110 4.340180 1.501143 5.075799 3.794065 5.783653 2.507711 2.902837 6.309159 0.000000 3.752972 2.481810 5.274453 7.494811 2.867961 4.308859 2.463475 5.135478 2.462515 3.768680 1.397184 4.915179 5.289596 1.425118 6.614000 0.000000 4.075972 7.429111 2.377604 3.622590 3.900671 2.560158 5.041783 2.883095 4.529323 5.182241 6.349232 4.305939 1.492418 5.913413 2.472784 6.701726 0.000000 5.072986 7.541613 3.589249 2.396086 4.376565 2.936004 5.231460 2.555775 5.305674 4.997226 6.644880 3.846745 2.497105 6.661620 1.483097 7.242961 1.364898 0.000000 1.463117 6.537134 3.430859 7.837862 3.741549 4.296744 4.929807 5.689033 2.451437 6.196454 5.146558 6.502568 4.019836 2.892386 6.608907 4.317364 5.173875 6.311860 0.000000 6.503192 1.463780 7.691131 8.457188 4.951117 6.207967 3.744211 6.474371 5.145597 4.224867 2.449587 5.616571 7.481287 4.299011 7.937334 2.876814 8.759166 8.953901 7.188077 0.000000 5.820357 2.368017 6.124227 4.901314 3.471974 3.942216 2.171971 3.441654 4.644738 1.092778 2.692327 2.169762 5.394937 4.874102 4.675080 4.083420 6.242721 5.971615 7.088810 3.748022 0.000000 6.122790 4.813457 5.704231 2.470641 3.955643 3.447732 3.457050 2.166848 5.383221 2.178719 4.669083 1.094210 4.636614 6.186021 2.664829 5.898204 4.881469 4.138673 7.564951 6.246430 2.536789 0.000000 2.734300 4.642184 4.789124 8.323557 3.462922 4.711074 3.929071 5.924251 2.168872 5.355744 3.419745 6.187183 5.161741 1.093617 7.236129 2.170749 6.577282 7.449896 2.577375 4.929241 5.942282 7.260932 0.000000 4.627375 2.774491 6.240936 8.543899 3.960154 5.399799 3.465120 6.206195 3.437748 4.666674 2.175973 5.897279 6.344468 2.173553 7.692207 1.093343 7.773484 8.334848 4.946492 2.573222 4.800378 6.833962 2.472180 0.000000 4.448677 8.379171 2.597589 4.545097 4.750959 3.520901 5.992421 3.976085 5.145410 6.237746 7.233788 5.399083 2.199452 6.516260 3.487434 7.444292 1.095966 2.160711 5.306034 9.664827 7.306590 5.967429 7.048071 8.487497 0.000000 6.059406 8.560295 4.503178 2.622632 5.465169 4.027883 6.283873 3.530591 6.375212 5.945464 7.708532 4.704409 3.510624 7.741089 2.202454 8.331335 2.165644 1.095413 7.241673 9.987638 6.867078 4.804176 8.509098 9.423914 2.548948 0.000000 2.132859 6.547504 4.472816 8.499000 4.222888 4.980790 5.223114 6.315101 2.836779 6.538913 5.215418 6.983173 4.927574 2.874212 7.316386 4.232294 6.074652 7.129154 1.108179 7.035238 7.342588 8.043503 2.288816 4.696569 6.260876 8.063640 0.000000 2.125462 6.557851 3.450999 8.254365 3.998482 4.624526 5.104364 6.040812 2.720740 6.417711 5.194299 6.809662 4.292148 2.913605 7.012163 4.271391 5.544596 6.730482 1.106162 7.121951 7.269382 7.889781 2.496341 4.802858 5.650090 7.683681 1.814759 0.000000 2.045898 7.518330 3.472753 7.992312 4.433037 4.682999 5.740794 6.043857 3.319078 6.906900 6.119135 7.026095 4.099383 3.958186 6.748450 5.378400 5.004515 6.219867 1.099493 8.238667 7.863840 8.046065 3.669461 6.039518 4.926095 7.043864 1.804035 1.804107 0.000000 6.432895 2.131188 7.968503 8.900147 5.175576 6.505041 4.103831 6.867726 5.160498 4.727807 2.764926 6.092010 7.763162 4.192689 8.336553 2.857916 9.049042 9.295696 7.014781 1.107445 4.349494 6.764400 4.675488 2.375976 9.924476 10.333676 6.697791 7.044557 8.066853 0.000000 7.494326 2.048350 8.555465 8.785817 5.774113 6.927063 4.449191 7.003331 6.127068 4.619065 3.327378 5.975188 8.263057 5.365286 8.409453 3.948554 9.469900 9.537782 8.246703 1.099617 3.906054 6.439522 6.025080 3.666959 10.422600 10.533200 8.107550 8.192505 9.284033 1.806067 0.000000 6.571291 2.130260 7.645162 8.955283 5.177622 6.467000 4.119550 6.873649 5.222319 4.764869 2.775625 6.138551 7.608014 4.248314 8.350461 2.869204 8.961845 9.273723 7.107074 1.107420 4.400605 6.835274 4.759515 2.360169 9.806742 10.331417 6.994265 6.874126 8.183644 1.810558 1.804765 0.000000 C16H12O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,12,10,18,17,16,14,8,7,15,13,11,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s7;s8s10;s3s6;s9;s4s8;s11s14;s13;s15s17;s1;s2;s10;s12;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5010311 0.2836430 0.1872743 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= 10440 NPrTT= 54412 LenC2= 9313 LenP2D= 30637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.328765263474 -916.400206686155 -0.071441422681 -916.460874196701 -0.060667510546 -915.965778215059 0.495095981642 -916.551084776506 -0.585306561447 -916.575662443304 -0.024577666798 -916.597192551247 -0.021530107943 -916.597806091427 -0.000613540180 -916.597887787440 -0.000081696013 -916.597901037166 -0.000013249726 -916.597902229355 -0.000001192189 -916.597982162905 -0.000079933551 -916.597982351304 -0.000000188398 -916.597982343866 0.000000007437 -916.597982612798 -0.000000268932 -916.597982632897 -0.000000020099 -916.597982633865 -0.000000000969 -916.597982634325 -0.000000000460 -916.597982634393 -0.000000000068 -916.597982634410 -0.000000000017 -916.597982634 20 9.122676376648e+02 -5.076519995527e+03 1.779321992453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.31D+03 1.79D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 6.97D+02 4.05D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 3.59D+00 1.74D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 2.85D-03 4.19D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 5.02D-07 5.40D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 7.34D-11 5.46D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 8.96D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.826 8.123 238.971 5.629 9.009 87.892 579.960 56.207 667.083 28.516 69.015 157.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2549S 2017-10-13T04:11:03.000+02:00 -18.80491 -18.79330 -18.76514 -18.76176 -9.99807 -9.99682 -9.97413 -9.97248 -9.96164 -9.95166 -9.93861 -9.93768 -9.93570 -9.93502 -9.93400 -9.93216 -9.92093 -9.91991 -9.91903 -9.91705 -0.98105 -0.97431 -0.95549 -0.95092 -0.81196 -0.77533 -0.74843 -0.71871 -0.69758 -0.67910 -0.65847 -0.62877 -0.62680 -0.58787 -0.58360 -0.54848 -0.52109 -0.50074 -0.48202 -0.47445 -0.46553 -0.44285 -0.43676 -0.43117 -0.42452 -0.41529 -0.40840 -0.40009 -0.39128 -0.38667 -0.37777 -0.37553 -0.37428 -0.36354 -0.35903 -0.35865 -0.34735 -0.33197 -0.32506 -0.31375 -0.30590 -0.29228 -0.28311 -0.26156 -0.25095 -0.24034 -0.23554 -0.21516 -0.20670 -0.17977 -0.14454 -0.07990 -0.06842 -0.02454 -0.00978 0.01691 0.03164 0.04326 0.06861 0.07849 0.08774 0.09796 0.10885 0.11161 0.13242 0.13565 0.14454 0.14778 0.15187 0.15812 0.16101 0.16580 0.17006 0.17189 0.17802 0.19070 0.19749 0.20123 0.21116 0.21970 0.22091 0.23653 0.23881 0.24611 0.25565 0.26003 0.26632 0.27211 0.27726 0.28455 0.29267 0.29666 0.30639 0.30789 0.31613 0.32298 0.32738 0.33121 0.33351 0.34051 0.34218 0.35324 0.36102 0.36820 0.37003 0.37381 0.38447 0.38798 0.39206 0.39875 0.40708 0.41348 0.41700 0.42786 0.42900 0.43171 0.43709 0.46601 0.47774 0.48840 0.49185 0.50031 0.50208 0.51634 0.51774 0.54156 0.56067 0.57025 0.58339 0.59303 0.61802 0.63071 0.63612 0.64668 0.66060 0.68676 0.70875 0.71567 0.74747 0.75427 0.76508 0.77564 0.79474 0.80010 0.80378 0.81202 0.83232 0.84214 0.86193 0.89393 0.90476 0.91549 0.93648 0.93991 0.94839 0.97150 0.97330 0.98768 0.99834 1.01001 1.03645 1.04054 1.05945 1.07606 1.08123 1.10009 1.11100 1.13027 1.13972 1.15831 1.16829 1.18811 1.19736 1.25469 1.26159 1.29135 1.33168 1.35887 1.41151 1.47324 1.66951 1.71636 1.76125 1.81918 22.22241 22.45033 22.49822 22.50641 22.51308 22.54290 22.55019 22.58462 22.59178 22.63206 22.67463 22.69694 22.71154 22.75991 22.76754 22.79360 41.53534 41.53964 41.55570 41.57538 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 O O O O 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 -0.264691 -0.268659 -0.185379 -0.203085 0.170385 0.151848 0.223214 0.215873 0.218933 -0.411287 0.160504 -0.412720 0.024127 -0.382329 -0.004069 -0.385577 -0.254995 -0.288422 -0.528731 -0.530538 0.284985 0.287014 0.237625 0.242269 0.258347 0.262028 0.212648 0.230260 0.247208 0.222879 0.247101 0.223233 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 O O O O C C C C C C C C C C C C C C C C -0.264691 -0.268659 -0.185379 -0.203085 0.170385 0.151848 0.223214 0.215873 0.218933 -0.126302 0.160504 -0.125706 0.024127 -0.144704 -0.004069 -0.143308 0.003352 -0.026394 0.161384 0.162675 0.00000 2.00781096e+00 1.03560183e+00 -2.93045641e-01 2.84825798e+02 8.12312125e+00 2.38970827e+02 5.62944047e+00 9.00913278e+00 8.78916425e+01 -9.0389 -4.6618 -0.0010 -0.0006 0.0000 1.6436 50.4921 54.1058 74.7269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4706 54.1046 74.7242 82.2541 101.2013 122.7591 162.7830 173.2069 212.7974 223.9032 237.8380 245.3582 250.2545 280.1152 289.5929 313.5678 358.6792 382.5707 396.8769 426.8938 467.1419 474.0416 495.5082 501.6426 563.2008 588.4348 599.6675 607.7514 635.4542 654.1595 664.4348 695.7027 741.7521 772.5642 803.8965 810.2808 827.5447 843.0694 873.9512 883.5130 899.3878 935.0352 988.8578 992.2806 1010.4745 1046.8347 1086.0657 1100.2620 1111.1042 1113.4970 1143.4968 1148.4507 1159.7428 1165.3581 1200.9660 1230.7590 1236.2120 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