Gaussian 09 GINC-KIMIK2023 CBGUSER 000251512 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4735.inp" -scrdir="/scratch/" chk=000251512.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 000251512 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 4 8 8 4 5 17 18 6 19 7 20 21 22 23 24 25 26 27 9 11 28 11 12 13 29 14 30 15 31 16 32 16 33 34 1.481 1.3715 1.2133 1.5296 1.5341 1.1068 1.1105 1.5197 1.1127 1.5262 1.1094 1.1077 1.0969 1.1001 1.0953 1.0961 1.0958 1.0962 1.476 1.3403 1.0923 1.4708 1.4046 1.4067 1.1003 1.3975 1.0896 1.3961 1.0895 1.3981 1.0892 1.3994 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 17 1 1 1 3 3 6 3 3 3 7 7 20 4 4 4 22 22 23 5 5 5 25 25 26 1 1 2 8 8 11 11 11 12 9 9 10 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 8 5 17 18 17 18 18 3 6 19 6 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 9 9 11 28 28 12 13 13 10 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 118.1551 111.9524 109.7559 109.1364 110.2778 109.7307 105.7956 102.7333 107.4344 107.3695 113.7938 113.1291 111.6183 111.6697 109.2794 110.0871 109.8917 109.7659 105.9869 111.7403 110.6942 111.7566 107.119 107.9527 107.353 111.0961 111.7525 111.617 107.3955 107.325 107.4204 121.9537 109.0734 128.972 120.795 115.41 123.7927 121.3271 119.1189 119.5517 123.9798 120.5082 115.5098 120.0741 120.0103 119.9134 120.0734 120.0399 119.8851 120.19 119.8132 119.9968 120.1771 119.8757 119.947 119.9305 120.0669 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 1 1 2 2 8 8 28 28 12 12 13 13 11 11 13 13 11 11 12 12 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 19 2 9 1 6 19 1 6 19 1 6 19 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 10 29 10 29 9 29 9 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 157.5478 -82.1541 38.0342 -0.8368 179.479 -80.0573 164.1359 35.3677 157.1369 41.3301 -87.4381 41.6204 -74.1864 157.0454 179.3066 57.5136 -58.5007 -58.1842 -179.9773 64.0084 57.971 -63.8221 -179.8363 -54.162 65.1385 -175.255 58.8519 178.1524 -62.2411 -171.6159 -52.3155 67.291 -179.851 60.2189 -60.1015 -58.4118 -178.3419 61.3377 57.7721 -62.158 177.5215 178.0324 -2.484 -1.623 177.8606 179.865 0.4259 0.4263 -179.0128 36.1638 -144.3716 -144.3835 35.0811 179.6679 0.2076 0.2175 -179.2428 179.9262 0.3765 -0.6112 179.8391 0.2288 -179.8113 179.6896 -0.3504 0.5601 -179.5735 -179.8895 -0.0231 -0.2834 179.8119 179.7567 -0.148 -0.1119 179.7928 -179.9783 -0.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7521 LenP2D= 24113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.03D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00325 0.00363 0.00421 0.00495 0.00671 0.01088 0.01783 0.01959 0.02033 0.02046 0.02054 0.02073 0.02099 0.02106 0.02114 0.02121 0.02126 0.02166 0.02844 0.03318 0.03548 0.04169 0.04800 0.04840 0.05132 0.05501 0.05555 0.05623 0.05760 0.06168 0.07780 0.08338 0.08544 0.12201 0.12290 0.15449 0.15935 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16029 0.16095 0.16130 0.18225 0.19250 0.21017 0.21844 0.22000 0.22012 0.22038 0.22310 0.23414 0.24700 0.24970 0.25275 0.27844 0.29185 0.29749 0.30291 0.30811 0.32387 0.32598 0.32617 0.32826 0.32862 0.33634 0.33707 0.34047 0.34085 0.34117 0.34156 0.34228 0.34621 0.34743 0.34891 0.34903 0.34919 0.34940 0.35127 0.35464 0.36500 0.41436 0.41630 0.45040 0.45419 0.45878 0.47129 0.50810 0.57056 0.89438 RFO step: Lambda=-2.10915385D-07. 1 2 3 0.00202847 0.00000195 0.00000000 0.00000155 0.00000107 0.00000107 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 A57 A58 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 2.84790 2.64990 2.38123 2.90233 2.91871 2.09643 2.09439 2.90052 2.09253 2.91731 2.09088 2.09598 2.08736 2.08418 2.08920 2.08885 2.09146 2.09090 2.79214 2.58548 2.06818 2.77617 2.69520 2.69280 2.07947 2.66030 2.07013 2.66511 2.07288 2.67849 2.07053 2.67203 2.07002 2.07032 2.04162 1.98552 1.88137 1.89861 1.91290 1.91757 1.86365 1.84436 1.89444 1.86602 1.99212 1.94036 1.92024 1.96347 1.90023 1.90713 1.91660 1.91364 1.85982 1.93152 1.93185 1.91974 1.90176 1.89152 1.88637 1.94396 1.94129 1.93592 1.88073 1.88081 1.87832 2.15404 1.91812 2.21100 2.10426 2.02740 2.15152 2.15041 2.06857 2.06420 2.22373 2.02684 2.03262 2.10631 2.09255 2.08432 2.11292 2.07781 2.09246 2.10065 2.09130 2.09123 2.09391 2.09336 2.09592 2.08838 2.09633 2.09848 2.66647 -1.47293 0.59791 -0.00652 -3.14138 -1.13826 3.06466 0.88009 3.01993 0.93966 -1.24490 1.00530 -1.07496 3.02366 3.13347 1.00486 -1.02001 -1.04231 3.11227 1.08741 1.00033 -1.12827 3.13005 -1.05041 1.05986 -3.13996 1.00131 3.11158 -1.08824 -3.08670 -0.97643 1.10694 -3.13984 1.04496 -1.04498 -1.02054 -3.11893 1.07432 1.01733 -1.08106 3.11219 3.12545 -0.01166 -0.00913 3.13694 -3.13538 0.00335 0.00140 3.14013 -0.00650 3.13796 3.13329 -0.00544 3.13871 -0.00293 -0.00108 3.14047 -3.13861 0.00222 0.00127 -3.14109 0.00009 -3.14136 -3.14145 0.00028 -0.00046 3.14096 -3.14128 0.00014 0.00074 -3.14106 -3.14100 0.00039 -0.00056 3.14124 3.14121 -0.00018 0.00004 0.00016 0.00006 -0.00003 -0.00001 -0.00004 0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00009 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00008 0.00008 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00006 0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00002 0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00006 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00004 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0.00008 0.00005 -0.00003 -0.00012 0.00007 0.00005 -0.00016 0.00017 -0.00001 -0.00012 0.00006 0.00006 -0.00024 0.00003 0.00021 -0.00002 -0.00003 0.00005 -0.00006 0.00009 -0.00003 -0.00002 -0.00008 0.00010 0.00003 0.00000 -0.00003 0.00001 0.00009 -0.00010 -0.00124 -0.00110 -0.00090 -0.00075 -0.00080 -0.00031 -0.00069 -0.00057 -0.00057 -0.00094 -0.00083 -0.00080 -0.00117 -0.00106 0.00022 0.00016 0.00029 0.00048 0.00041 0.00054 0.00079 0.00073 0.00086 0.00113 0.00103 0.00132 0.00100 0.00090 0.00119 0.00085 0.00075 0.00104 0.00048 0.00047 0.00052 0.00043 0.00042 0.00047 0.00039 0.00038 0.00044 0.00033 0.00035 0.00029 0.00030 0.00036 -0.00019 0.00035 -0.00021 -0.00164 -0.00108 -0.00149 -0.00093 0.00024 0.00011 0.00009 -0.00004 -0.00017 -0.00032 -0.00003 -0.00018 -0.00006 -0.00016 0.00006 -0.00003 -0.00006 0.00004 0.00009 0.00020 -0.00002 -0.00002 0.00007 0.00008 0.00008 0.00008 -0.00002 -0.00003 2.84789 2.65028 2.38123 2.90227 2.91869 2.09627 2.09444 2.90070 2.09257 2.91731 2.09093 2.09601 2.08738 2.08410 2.08921 2.08881 2.09148 2.09090 2.79205 2.58550 2.06816 2.77616 2.69519 2.69270 2.07942 2.66027 2.07013 2.66509 2.07286 2.67843 2.07050 2.67200 2.07003 2.07032 2.04142 1.98503 1.88167 1.89845 1.91319 1.91755 1.86378 1.84395 1.89491 1.86605 1.99222 1.94023 1.92018 1.96368 1.90006 1.90711 1.91663 1.91359 1.85980 1.93132 1.93181 1.91971 1.90181 1.89148 1.88665 1.94389 1.94122 1.93596 1.88081 1.88086 1.87829 2.15392 1.91818 2.21106 2.10410 2.02757 2.15151 2.15029 2.06863 2.06426 2.22349 2.02687 2.03283 2.10629 2.09252 2.08437 2.11286 2.07789 2.09243 2.10063 2.09122 2.09133 2.09393 2.09336 2.09589 2.08839 2.09642 2.09838 2.66523 -1.47403 0.59702 -0.00727 3.14101 -1.13857 3.06398 0.87952 3.01935 0.93872 -1.24574 1.00450 -1.07613 3.02260 3.13369 1.00502 -1.01972 -1.04183 3.11269 1.08795 1.00113 -1.12754 3.13090 -1.04928 1.06089 -3.13864 1.00230 3.11248 -1.08705 -3.08585 -0.97568 1.10798 -3.13937 1.04542 -1.04446 -1.02011 -3.11850 1.07479 1.01772 -1.08068 3.11262 3.12579 -0.01131 -0.00884 3.13724 -3.13502 0.00316 0.00175 3.13993 -0.00814 3.13688 3.13180 -0.00637 3.13895 -0.00281 -0.00099 3.14043 -3.13878 0.00189 0.00124 -3.14127 0.00003 -3.14151 -3.14139 0.00025 -0.00051 3.14100 -3.14119 0.00033 0.00072 -3.14108 -3.14092 0.00047 -0.00048 3.14132 3.14119 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000025 0.008248 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.842671e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 4 8 8 4 5 17 18 6 19 7 20 21 22 23 24 25 26 27 9 11 28 11 12 13 29 14 30 15 31 16 32 16 33 34 1.507 1.4023 1.2601 1.5358 1.5445 1.1094 1.1083 1.5349 1.1073 1.5438 1.1064 1.1091 1.1046 1.1029 1.1056 1.1054 1.1068 1.1065 1.4775 1.3682 1.0944 1.4691 1.4262 1.425 1.1004 1.4078 1.0955 1.4103 1.0969 1.4174 1.0957 1.414 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 4 4 4 4 5 5 17 1 1 1 3 3 6 3 3 3 7 7 20 4 4 4 22 22 23 5 5 5 25 25 26 1 1 2 8 8 11 11 11 12 9 9 10 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 8 5 17 18 17 18 18 3 6 19 6 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 9 9 11 28 28 12 13 13 10 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 116.9764 113.762 107.7946 108.7822 109.6011 109.8689 106.7793 105.6741 108.5432 106.9153 114.1402 111.1742 110.0219 112.4986 108.8753 109.2704 109.8129 109.6438 106.56 110.6678 110.6869 109.9931 108.963 108.3761 108.0813 111.3808 111.2278 110.92 107.7578 107.7625 107.62 123.4175 109.9 126.6812 120.5654 116.1613 123.2728 123.2097 118.5201 118.2701 127.4103 116.1292 116.4603 120.6828 119.8943 119.4228 121.0612 119.0495 119.8894 120.3586 119.8226 119.8188 119.972 119.9405 120.0875 119.6553 120.1109 120.2339 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 4 4 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 1 1 2 2 8 8 28 28 12 12 13 13 11 11 13 13 11 11 12 12 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 19 2 9 1 6 19 1 6 19 1 6 19 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 10 29 10 29 9 29 9 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 152.7773 -84.3927 34.258 -0.3733 180.0124 -65.2176 175.5923 50.4257 173.029 53.8388 -71.3277 57.5996 -61.5905 173.2429 179.5344 57.5742 -58.4421 -59.7197 178.3201 62.3038 57.315 -64.6452 179.3385 -60.1841 60.7257 -179.9063 57.3707 178.2805 -62.3515 -176.855 -55.9451 63.4229 -179.8997 59.8716 -59.8732 -58.4726 -178.7013 61.5539 58.2886 -61.9402 178.3151 179.0754 -0.6679 -0.5232 179.7336 -179.6441 0.192 0.0803 179.9163 -0.3725 179.7919 179.5241 -0.3115 179.835 -0.1676 -0.0619 179.9355 -179.8293 0.1269 0.0725 -179.9712 0.0054 -179.9864 -179.992 0.0162 -0.0262 179.9637 -179.9821 0.0078 0.0423 -179.9695 -179.9659 0.0223 -0.032 179.9799 179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261574 0.000000 2.351993 4.125546 0.000000 1.481028 2.726595 1.529631 0.000000 3.050290 4.569535 1.534057 2.539202 0.000000 2.419021 3.206158 2.554405 1.519709 3.891308 0.000000 4.356913 6.068217 2.532145 3.895475 1.526220 5.072853 0.000000 1.371528 1.213342 3.619555 2.447751 4.099256 3.124159 5.499312 0.000000 2.320092 2.429741 4.612465 3.716228 4.967042 4.354569 6.198071 1.476031 0.000000 4.799275 4.403462 7.054088 6.191915 7.253371 6.732779 8.381223 3.834381 2.482552 0.000000 3.578145 2.932886 5.883268 4.876128 6.145476 5.423178 7.407059 2.449658 1.340318 1.470754 0.000000 5.162179 5.268031 7.209006 6.619698 7.251275 7.328866 8.180930 4.481090 3.037287 1.404628 2.506846 0.000000 5.952413 5.238497 8.270223 7.283546 8.556716 7.643045 9.733786 4.877530 3.660792 1.406653 2.480985 2.429123 0.000000 6.517283 6.631609 8.518904 7.985762 8.539956 8.655144 9.374514 5.863537 4.405978 2.427642 3.783456 1.397524 2.798768 0.000000 7.155036 6.606979 9.428707 8.539985 9.668392 8.918434 10.750983 6.168966 4.853445 2.428140 3.765432 2.799080 1.396078 2.421843 0.000000 7.399524 7.207656 9.541289 8.850739 9.663400 9.371849 10.592585 6.586485 5.156165 2.804460 4.275028 2.423354 2.423140 1.398052 1.399431 0.000000 3.304316 4.882919 1.106758 2.170058 2.180616 2.679148 2.773677 4.530213 5.614242 8.079081 6.873224 8.279567 9.253731 9.586870 10.434435 10.586280 0.000000 2.418769 4.550130 1.110482 2.164861 2.176404 2.919442 2.764985 3.789077 4.491346 6.842578 5.823729 6.866401 8.075848 8.102427 9.143745 9.158088 1.768385 0.000000 2.101272 2.425359 2.216947 1.112659 2.673858 2.189398 4.152532 2.573026 3.976666 6.355107 4.958165 6.870315 7.410634 8.264373 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AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345305 0.000000 2.425003 4.194261 0.000000 1.507043 2.795104 1.535845 0.000000 2.994167 4.588907 1.544513 2.579919 0.000000 2.469476 3.317518 2.577380 1.534890 3.958478 0.000000 4.379660 6.127594 2.567797 3.950287 1.543776 5.144261 0.000000 1.402265 1.260091 3.684924 2.480885 4.046150 3.201177 5.519419 0.000000 2.357950 2.448535 4.725405 3.764024 4.889703 4.443502 6.224798 1.477538 0.000000 4.901292 4.398012 7.241820 6.291013 7.229889 6.868948 8.478828 3.875782 2.544075 0.000000 3.641186 2.930826 6.005213 4.938079 6.091306 5.524885 7.450988 2.472048 1.368179 1.469085 0.000000 5.269434 5.355108 7.486593 6.757304 7.422314 7.369963 8.496246 4.557222 3.083288 1.426240 2.547066 0.000000 6.119900 5.186106 8.470677 7.421121 8.435503 7.942329 9.728993 4.945572 3.788691 1.424966 2.487528 2.447415 0.000000 6.666123 6.711592 8.846139 8.159102 8.725279 8.753600 9.723188 5.958915 4.488055 2.462740 3.827624 1.407768 2.819857 0.000000 7.360674 6.581633 9.696603 8.720466 9.605279 9.244269 10.820094 6.265047 5.003462 2.468461 3.793446 2.828540 1.410318 2.447773 0.000000 7.599185 7.243775 9.867786 9.049358 9.738557 9.608952 10.821854 6.696690 5.289581 2.851926 4.320118 2.451077 2.445568 1.417395 1.413979 0.000000 3.386974 4.865089 1.109381 2.151964 2.183086 2.755838 2.812549 4.562120 5.723419 8.256015 6.967389 8.558115 9.446033 9.927620 10.705896 10.926731 0.000000 2.619931 4.747456 1.108302 2.164085 2.185731 2.831406 2.797299 4.013745 4.821677 7.291614 6.171881 7.351142 8.603094 8.666265 9.754153 9.786755 1.780156 0.000000 2.113863 2.429681 2.193981 1.107318 2.783664 2.178500 4.242094 2.563867 3.981172 6.389228 4.968416 7.037172 7.384885 8.439322 8.735054 9.205670 2.580408 3.094396 0.000000 2.618553 4.279776 2.171508 2.801916 1.106446 4.258801 2.182977 3.542312 4.113260 6.320481 5.291600 6.432454 7.550297 7.701727 8.660563 8.731436 3.090242 2.538189 3.053849 0.000000 3.409514 4.445859 2.178635 2.815936 1.109145 4.225983 2.182815 4.184214 5.167304 7.438610 6.230217 7.804072 8.526940 9.117355 9.746618 10.015177 2.526284 3.097839 2.566657 1.775945 0.000000 2.724055 4.033386 2.826217 2.184671 4.291157 1.104585 5.297844 3.634266 4.618917 6.996052 5.775046 7.313238 8.153630 8.653512 9.378033 9.604469 3.075635 2.631157 3.099293 4.517082 4.800027 0.000000 2.728078 2.811090 3.526417 2.183644 4.759414 1.102902 6.070111 2.961856 4.192319 6.431503 5.072172 7.085199 7.378111 8.450942 8.701682 9.182072 3.777427 3.821515 2.500288 4.916543 4.904654 1.796735 0.000000 3.436876 4.092099 2.854642 2.176813 4.260118 1.105557 5.296407 4.167106 5.486659 7.914205 6.536727 8.454951 8.946885 9.844041 10.273173 10.681031 2.581041 3.236781 2.539275 4.800319 4.398938 1.792296 1.787602 0.000000 5.046764 6.634740 3.531786 4.774085 2.202115 6.085600 1.105371 6.040130 6.623911 8.699230 7.758990 8.685591 9.903335 9.845246 10.937566 10.915429 3.826086 3.815560 4.917655 2.532426 2.530005 6.297803 6.944349 6.272303 0.000000 5.016013 6.649913 2.837534 4.275355 2.201232 5.288136 1.106753 6.179972 7.045588 9.388556 8.279533 9.476429 10.619211 10.735873 11.759956 11.817387 2.629991 3.156532 4.502171 3.110529 2.551831 5.483216 6.272932 5.208322 1.786894 0.000000 4.510795 6.536220 2.832704 4.265331 2.197115 5.315416 1.106458 5.759226 6.305361 8.520518 7.590264 8.372389 9.843001 9.551690 10.866836 10.740148 3.180643 2.608748 4.796373 2.545756 3.108320 5.237842 6.282366 5.555001 1.786709 1.786201 0.000000 2.460491 3.366130 4.636218 3.967438 4.757904 4.682755 5.918365 2.192449 1.094434 2.872176 2.170876 2.872847 4.269056 4.242531 5.292849 5.286399 5.701565 4.509206 4.413344 3.889806 5.245584 4.637440 4.631980 5.751472 6.314632 6.812482 5.823802 0.000000 3.982201 2.563745 6.274811 5.051578 6.398920 5.561972 7.846951 2.619629 2.099736 2.193112 1.100406 3.500885 2.653243 4.655777 4.062095 4.885525 7.139876 6.596822 4.874786 5.714340 6.366512 5.982348 4.962100 6.485642 8.161630 8.591989 8.113564 3.104774 0.000000 4.684010 5.237930 6.765512 6.191032 6.716913 6.833941 7.695325 4.244146 2.803735 2.188975 2.790873 1.095466 3.445002 2.167264 3.923955 3.439186 7.853077 6.521532 6.603318 5.722905 7.220944 6.675646 6.690736 7.922709 7.920567 8.686811 7.477047 2.224483 3.872532 0.000000 6.245353 4.910124 8.572072 7.406920 8.572161 7.878587 9.947409 4.943061 4.047392 2.179840 2.679664 3.440882 1.096919 3.916775 2.175788 3.439171 9.478968 8.823024 7.232486 7.769931 8.539043 8.214215 7.217674 8.817315 10.137905 10.772538 10.165428 4.752939 2.373076 4.352458 0.000000 7.172898 7.509682 9.224103 8.679867 9.075609 9.283842 9.939945 6.640779 5.166018 3.453232 4.715188 2.171749 3.915532 1.095675 3.440217 2.180368 10.319300 8.934842 9.055776 8.032216 9.564421 9.080136 9.072850 10.380667 10.039391 10.978822 9.661536 4.712502 5.626472 2.490816 5.012450 0.000000 8.287530 7.297709 10.630117 9.595893 10.532209 10.088636 11.778400 7.119220 5.943964 3.457824 4.662038 3.923945 2.175088 3.442332 1.095407 2.179961 11.614770 10.739416 9.536006 9.607546 10.605010 10.274377 9.479758 11.089826 11.875107 12.702128 11.872265 6.320931 4.735317 5.019362 2.503661 4.347696 0.000000 8.661083 8.338240 10.905731 10.122128 10.746727 10.676623 11.780283 7.786023 6.368652 3.947491 5.415628 3.442483 3.439664 2.183423 2.181664 1.095569 11.973972 10.791073 10.292432 9.720040 11.040139 10.639027 10.253250 11.754289 11.837850 12.795561 11.664428 6.310579 5.960004 4.340625 4.345760 2.511851 2.514783 0.000000 1.0934770 0.1714597 0.1573991 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7463 LenP2D= 23906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.453223036996 -693.498661299575 -0.045438262579 -693.686400672668 -0.187739373094 -692.944989251427 0.741411421242 -693.735009968592 -0.790020717165 -693.808743818698 -0.073733850106 -693.810213926096 -0.001470107397 -693.810335995465 -0.000122069370 -693.810380097770 -0.000044102305 -693.810384587177 -0.000004489407 -693.810364246806 0.000020340371 -693.810364403940 -0.000000157133 -693.810364411305 -0.000000007366 -693.810364550366 -0.000000139061 -693.810364566877 -0.000000016511 -693.810364567465 -0.000000000589 -693.810364567489 -0.000000000024 -693.810364567487 0.000000000002 -693.810364567 18 6.909973083680e+02 -3.618023800064e+03 1.232165778638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38695323e-01 6.00750512e-01 3.78715571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002213747 0.018509649 0.010634258 0.001266284 -0.058264143 -0.039124134 0.004877453 -0.001245098 -0.001013939 0.003657413 0.002884778 0.004566205 -0.002650411 0.000915042 -0.001904052 -0.003013452 -0.011283473 0.000953839 0.001009910 0.004731251 -0.003676095 -0.012264507 0.041680435 0.024809644 0.020473342 0.003289684 0.003552207 0.011052135 -0.007677940 -0.003126414 -0.023287924 -0.005394740 -0.007381121 0.003678370 0.007647272 0.002503660 -0.002468582 -0.005721438 -0.003223932 0.002061391 0.010598656 0.001209990 -0.008651774 -0.006689338 0.001158277 -0.010560611 0.004060925 0.001727083 0.001767939 -0.001200933 -0.001897490 -0.000739335 -0.002475575 -0.001556548 0.002426156 0.000743058 0.004214253 0.000533236 -0.000495258 0.001032526 0.000822335 -0.001232703 0.000261085 -0.000041865 0.004908801 0.003859410 -0.001402589 -0.002213040 -0.001361506 0.006459776 -0.001249166 -0.001096504 0.001032555 0.004189483 -0.004922314 0.006166608 -0.002785801 0.002066877 -0.003081803 0.003063533 0.005017373 -0.002155524 0.001040881 0.000876869 0.004486588 -0.001755094 0.003030396 0.003474640 0.001732570 -0.001342951 0.001162884 -0.004444356 -0.000581923 -0.000423844 0.004443571 -0.000046028 -0.003688861 -0.002380026 0.000416118 -0.004191680 0.002068533 0.000364879 0.058264143 0.010056392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.823148965224 -693.823214075051 -0.000065109827 -693.823262655924 -0.000048580873 -693.823260379609 0.000002276314 -693.823263289365 -0.000002909756 -693.823263264100 0.000000025265 -693.823263353553 -0.000000089452 -693.823263356387 -0.000000002834 -693.823263356597 -0.000000000210 -693.823263356691 -0.000000000094 -693.823263356675 0.000000000016 -693.823263357 11 6.902291022546e+02 -3.591516086869e+03 1.219397799518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S 1.13242 0.85925 0.94866 0.92079 0.98559 1.19681 1.22548 0.17854 0.40490 0.44650 1.13252 0.85918 0.97441 0.85539 1.29292 1.04078 1.04386 0.45543 0.25150 0.35941 1.17430 0.81419 0.72593 0.62512 0.88916 0.87720 0.89647 0.14098 0.09503 0.14044 1.17450 0.81401 0.74867 0.54907 0.69529 0.88039 0.94895 0.00040 0.04195 0.09826 1.17429 0.81429 0.72441 0.60741 0.90471 0.87439 0.87641 0.14936 0.09055 0.13541 1.17423 0.81430 0.72565 0.69535 0.92847 0.90592 0.88459 0.22944 0.19799 0.16190 1.17426 0.81437 0.72474 0.68709 0.89252 0.88964 0.91757 0.18544 0.17725 0.23086 1.17462 0.81393 0.80332 0.23698 0.86181 0.83530 0.75270 0.06192 0.07996 0.14336 1.17435 0.81400 0.75007 0.55798 0.89943 0.90019 0.82319 0.05752 0.16698 0.22176 1.17438 0.81396 0.75920 0.41089 0.90771 0.88515 0.80771 -0.12630 -0.19281 0.08404 1.17445 0.81392 0.76245 0.54557 0.91780 0.90250 0.76736 0.00247 0.16643 0.20274 1.17439 0.81402 0.75305 0.55901 0.93147 0.88252 0.79479 0.12791 0.11670 0.21277 1.17441 0.81403 0.75520 0.55547 0.91410 0.89802 0.79061 0.06176 0.19764 0.22220 1.17442 0.81411 0.75528 0.52968 0.90820 0.90098 0.79530 -0.02661 0.17330 0.21126 1.17441 0.81414 0.75521 0.52990 0.92714 0.88385 0.79515 0.09392 0.05573 0.20360 1.17444 0.81415 0.75804 0.53043 0.93101 0.88056 0.78406 0.12770 0.05730 0.17544 0.51106 0.30315 0.51104 0.28580 0.51215 0.26155 0.51255 0.26484 0.51378 0.29273 0.50857 0.27191 0.50860 0.24009 0.50827 0.27947 0.51115 0.27092 0.51093 0.28237 0.51079 0.27844 0.51244 0.23994 0.50981 0.23080 0.51711 0.25172 0.51509 0.24816 0.51561 0.25484 0.51559 0.25307 0.51536 0.25173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.298937 -0.265402 -0.378812 0.048509 -0.351220 -0.717825 -0.693735 0.236092 -0.365458 0.476064 -0.255693 -0.366631 -0.383429 -0.235917 -0.233047 -0.233121 0.185786 0.203166 0.226294 0.222616 0.193489 0.219518 0.251304 0.212256 0.217931 0.206702 0.210767 0.247618 0.259387 0.231165 0.236756 0.229549 0.231344 0.232912 0.00000 -3.44652753e-01 6.89931573e-01 2.80785713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8760 1.7536 0.7137 2.0861 -74.3295 -97.0803 -97.9990 -2.0299 3.4914 1.8635 15.4734 -7.2774 -8.1960 -2.0299 3.4914 1.8635 -89.0859 7.7021 -30.1085 -35.6945 -7.1212 -19.1024 -6.1999 -4.4070 0.2117 -20.9020 -7106.0532 -1114.3319 -432.4394 -58.4256 -44.2184 100.3512 74.1288 -151.7357 68.2431 -1428.7897 -1420.3376 -247.1807 76.9852 -54.8741 53.2514 0 -693.8232634 4.434E-9 3.908E-5 11.5041158,-5.4105566,-6.0935592,-1.5091957,2.5957696,1.385447 C01 [X(C14H18O2)] -0.3446528 0.6899316 0.2807857 @ 0.000131776 0.000183938 0.000034418 0.000029444 -0.000045109 -0.000033654 0.000056871 -0.000020047 -0.000001708 -0.000045177 -0.000020993 0.000019465 -0.000011107 -0.000004837 0.000005910 0.000021744 -0.000123577 0.000025444 -0.000001110 0.000026010 -0.000024009 -0.000214666 -0.000017353 -0.000049065 0.000079025 0.000024996 0.000016890 -0.000011064 -0.000003937 -0.000012384 -0.000055814 -0.000056921 0.000008926 -0.000000452 0.000007982 0.000007393 0.000023642 0.000005060 0.000009717 -0.000023619 -0.000024394 -0.000010537 0.000012597 0.000007037 0.000008399 0.000029135 0.000002179 0.000004918 -0.000039485 0.000022060 0.000005381 -0.000020024 0.000010911 0.000009356 0.000005617 -0.000008357 -0.000009617 -0.000014352 -0.000006295 0.000007696 0.000003697 -0.000003171 -0.000005989 0.000003788 0.000020054 -0.000006302 0.000018124 0.000040155 -0.000014734 0.000020502 0.000022470 0.000007924 -0.000013171 -0.000011071 0.000009324 0.000001448 -0.000001372 0.000003450 0.000004369 -0.000000706 0.000000351 -0.000022377 0.000001081 -0.000002047 0.000019640 0.000002842 0.000004798 0.000009965 -0.000001545 -0.000010005 -0.000004589 0.000006487 -0.000007389 0.000010816 -0.000011244 0.000000463 -0.000001882 -0.000005052 0.000002344 -0.000003312 -0.000017280 -0.000005124 200.14859999999993 AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000251512 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5328.inp" -scrdir="/scratch/" chk=000251512-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 000251512 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000061 0.045046 0.015545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.490357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.0659115756 196 456 196 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345306 0.000000 2.425003 4.194261 0.000000 1.507043 2.795104 1.535845 0.000000 2.994167 4.588906 1.544512 2.579919 0.000000 2.469476 3.317519 2.577379 1.534890 3.958478 0.000000 4.379660 6.127594 2.567798 3.950287 1.543776 5.144261 0.000000 1.402265 1.260091 3.684924 2.480885 4.046151 3.201177 5.519419 0.000000 2.357951 2.448536 4.725406 3.764024 4.889703 4.443503 6.224798 1.477538 0.000000 4.901292 4.398013 7.241820 6.291014 7.229889 6.868949 8.478828 3.875782 2.544075 0.000000 3.641187 2.930826 6.005213 4.938079 6.091306 5.524885 7.450988 2.472048 1.368178 1.469086 0.000000 5.269435 5.355108 7.486594 6.757305 7.422315 7.369964 8.496246 4.557223 3.083288 1.426240 2.547067 0.000000 6.119901 5.186106 8.470677 7.421121 8.435503 7.942329 9.728993 4.945572 3.788691 1.424966 2.487528 2.447415 0.000000 6.666123 6.711592 8.846139 8.159102 8.725279 8.753600 9.723187 5.958915 4.488055 2.462740 3.827624 1.407768 2.819857 0.000000 7.360674 6.581634 9.696603 8.720466 9.605279 9.244269 10.820094 6.265047 5.003462 2.468460 3.793446 2.828540 1.410318 2.447773 0.000000 7.599185 7.243775 9.867785 9.049358 9.738557 9.608952 10.821854 6.696690 5.289580 2.851926 4.320118 2.451077 2.445567 1.417396 1.413978 0.000000 3.386973 4.865089 1.109381 2.151964 2.183086 2.755838 2.812549 4.562120 5.723419 8.256015 6.967389 8.558115 9.446033 9.927620 10.705895 10.926730 0.000000 2.619930 4.747456 1.108302 2.164085 2.185730 2.831406 2.797299 4.013746 4.821678 7.291614 6.171881 7.351142 8.603094 8.666264 9.754153 9.786755 1.780157 0.000000 2.113864 2.429681 2.193981 1.107318 2.783664 2.178501 4.242095 2.563867 3.981172 6.389228 4.968416 7.037172 7.384885 8.439322 8.735054 9.205670 2.580408 3.094397 0.000000 2.618554 4.279776 2.171508 2.801917 1.106447 4.258801 2.182977 3.542312 4.113260 6.320482 5.291600 6.432454 7.550298 7.701727 8.660563 8.731436 3.090242 2.538189 3.053850 0.000000 3.409515 4.445859 2.178635 2.815937 1.109145 4.225984 2.182815 4.184214 5.167305 7.438610 6.230217 7.804072 8.526940 9.117355 9.746618 10.015176 2.526284 3.097839 2.566658 1.775946 0.000000 2.724054 4.033386 2.826217 2.184671 4.291157 1.104585 5.297845 3.634266 4.618917 6.996052 5.775046 7.313238 8.153630 8.653511 9.378032 9.604468 3.075636 2.631158 3.099294 4.517082 4.800028 0.000000 2.728078 2.811090 3.526417 2.183644 4.759414 1.102903 6.070111 2.961856 4.192319 6.431504 5.072172 7.085199 7.378111 8.450942 8.701682 9.182072 3.777427 3.821516 2.500288 4.916544 4.904655 1.796735 0.000000 3.436875 4.092099 2.854641 2.176812 4.260117 1.105557 5.296407 4.167106 5.486659 7.914205 6.536726 8.454951 8.946885 9.844040 10.273172 10.681031 2.581041 3.236781 2.539275 4.800319 4.398938 1.792296 1.787602 0.000000 5.046764 6.634740 3.531787 4.774086 2.202116 6.085600 1.105371 6.040130 6.623911 8.699230 7.758990 8.685592 9.903336 9.845246 10.937566 10.915429 3.826087 3.815561 4.917655 2.532426 2.530004 6.297803 6.944349 6.272303 0.000000 5.016013 6.649913 2.837534 4.275355 2.201231 5.288136 1.106753 6.179972 7.045589 9.388557 8.279533 9.476429 10.619211 10.735873 11.759956 11.817387 2.629991 3.156532 4.502171 3.110529 2.551830 5.483216 6.272932 5.208322 1.786894 0.000000 4.510796 6.536220 2.832705 4.265331 2.197116 5.315417 1.106458 5.759227 6.305361 8.520518 7.590264 8.372390 9.843002 9.551690 10.866836 10.740148 3.180643 2.608749 4.796374 2.545756 3.108320 5.237843 6.282367 5.555001 1.786710 1.786201 0.000000 2.460491 3.366130 4.636218 3.967439 4.757905 4.682755 5.918365 2.192449 1.094434 2.872176 2.170876 2.872847 4.269056 4.242530 5.292849 5.286399 5.701565 4.509206 4.413345 3.889806 5.245584 4.637440 4.631980 5.751472 6.314633 6.812483 5.823803 0.000000 3.982201 2.563745 6.274811 5.051578 6.398920 5.561972 7.846950 2.619628 2.099735 2.193112 1.100406 3.500885 2.653244 4.655777 4.062095 4.885524 7.139875 6.596822 4.874785 5.714340 6.366512 5.982347 4.962099 6.485641 8.161630 8.591988 8.113564 3.104774 0.000000 4.684010 5.237930 6.765512 6.191032 6.716914 6.833942 7.695325 4.244146 2.803735 2.188975 2.790873 1.095466 3.445002 2.167264 3.923955 3.439186 7.853077 6.521531 6.603319 5.722905 7.220944 6.675645 6.690736 7.922709 7.920567 8.686811 7.477047 2.224483 3.872533 0.000000 6.245353 4.910125 8.572073 7.406921 8.572162 7.878588 9.947409 4.943061 4.047392 2.179840 2.679665 3.440882 1.096919 3.916774 2.175788 3.439170 9.478968 8.823024 7.232487 7.769931 8.539044 8.214215 7.217674 8.817315 10.137905 10.772538 10.165428 4.752938 2.373077 4.352458 0.000000 7.172899 7.509682 9.224104 8.679868 9.075609 9.283843 9.939945 6.640779 5.166017 3.453231 4.715188 2.171748 3.915532 1.095675 3.440217 2.180368 10.319300 8.934842 9.055776 8.032216 9.564421 9.080135 9.072850 10.380667 10.039392 10.978822 9.661536 4.712502 5.626472 2.490816 5.012449 0.000000 8.287530 7.297710 10.630118 9.595893 10.532209 10.088637 11.778400 7.119220 5.943964 3.457824 4.662039 3.923944 2.175088 3.442331 1.095407 2.179960 11.614770 10.739416 9.536006 9.607546 10.605011 10.274377 9.479758 11.089826 11.875108 12.702128 11.872265 6.320930 4.735317 5.019362 2.503661 4.347695 0.000000 8.661083 8.338240 10.905731 10.122128 10.746727 10.676624 11.780282 7.786023 6.368651 3.947491 5.415628 3.442483 3.439664 2.183423 2.181664 1.095569 11.973971 10.791072 10.292432 9.720040 11.040139 10.639027 10.253250 11.754289 11.837850 12.795561 11.664428 6.310578 5.960004 4.340624 4.345759 2.511850 2.514783 0.000000 C14H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:7,6,5,16,14,15,3,12,13,11,9,4,10,8,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s1s2;s8;;s9s10;s10;s10;s12;s13;s14s15;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0934769 0.1714597 0.1573991 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= 8778 NPrTT= 44346 LenC2= 7463 LenP2D= 23906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.480506793409 -693.481361156601 -0.000854363193 -693.658674910715 -0.177313754114 -693.132653632654 0.526021278061 -693.781344899216 -0.648691266561 -693.819288172780 -0.037943273564 -693.822959295187 -0.003671122407 -693.823195558214 -0.000236263028 -693.823224720554 -0.000029162340 -693.823228943068 -0.000004222514 -693.823214005279 0.000014937789 -693.823214010392 -0.000000005113 -693.823214153267 -0.000000142875 -693.823214269902 -0.000000116635 -693.823214295854 -0.000000025952 -693.823214296996 -0.000000001142 -693.823214297039 -0.000000000043 -693.823214297039 0.000000000000 -693.823214297 18 6.902293432226e+02 -3.591516449199e+03 1.219397980103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203088. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 6.98D+02 2.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.46D+02 2.19D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 5.79D-01 6.99D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.44D-04 1.11D-03. 56 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 2.36D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 2.37D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 9.75D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.754 -17.697 139.767 9.176 22.617 110.222 478.450 -34.959 252.829 25.411 79.782 199.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687S Fri Feb 9 05:09:02 2018 -18.79299 -18.74666 -10.01813 -9.95343 -9.92949 -9.92550 -9.91945 -9.91835 -9.91801 -9.91800 -9.91740 -9.91565 -9.89333 -9.88784 -9.88518 -9.87985 -0.99115 -0.91534 -0.79137 -0.73901 -0.72584 -0.68779 -0.68548 -0.67285 -0.61438 -0.60050 -0.56116 -0.55200 -0.52739 -0.51060 -0.48640 -0.47167 -0.45412 -0.42084 -0.41466 -0.40416 -0.40093 -0.39675 -0.38567 -0.38216 -0.37998 -0.35970 -0.35175 -0.34723 -0.34321 -0.33924 -0.33141 -0.32099 -0.31493 -0.30702 -0.29643 -0.28650 -0.28266 -0.27693 -0.27609 -0.24357 -0.23829 -0.21927 -0.21364 -0.10025 -0.04843 -0.02446 0.03570 0.06666 0.08618 0.08819 0.09343 0.09982 0.10258 0.11016 0.11914 0.12503 0.13176 0.13430 0.14048 0.14225 0.15531 0.15983 0.16829 0.17099 0.17594 0.18055 0.18777 0.19166 0.19982 0.20286 0.21478 0.22209 0.22621 0.23728 0.24506 0.24602 0.25343 0.25999 0.26783 0.27087 0.27576 0.28158 0.28460 0.29081 0.29898 0.31113 0.31564 0.32689 0.33094 0.33459 0.34368 0.34505 0.35247 0.35567 0.36108 0.36994 0.37093 0.38551 0.38854 0.40245 0.40995 0.41217 0.42072 0.42554 0.43586 0.43968 0.45050 0.45863 0.46656 0.47627 0.48696 0.49587 0.51397 0.51936 0.54538 0.55265 0.57925 0.59807 0.60502 0.62724 0.63656 0.65661 0.68992 0.72453 0.73974 0.74587 0.77254 0.82153 0.84171 0.84878 0.86161 0.88743 0.89634 0.90802 0.91997 0.92953 0.96141 0.97261 0.98660 0.99244 1.02328 1.02632 1.03371 1.04505 1.08060 1.08610 1.09856 1.11364 1.11947 1.13447 1.15311 1.17158 1.19569 1.20597 1.24101 1.27462 1.28172 1.28864 1.32981 1.42487 1.43823 1.47445 1.68067 1.78609 22.26825 22.43304 22.47867 22.50368 22.54269 22.58010 22.59000 22.63661 22.64355 22.64844 22.67607 22.67966 22.73845 22.76890 41.53038 41.57125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.298957 -0.265396 -0.378641 0.048648 -0.351294 -0.717817 -0.693629 0.236100 -0.365569 0.475961 -0.255679 -0.366599 -0.383412 -0.235954 -0.233099 -0.233090 0.185706 0.203090 0.226273 0.222593 0.193480 0.219506 0.251321 0.212239 0.217921 0.206671 0.210741 0.247693 0.259403 0.231176 0.236763 0.229584 0.231370 0.232897 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 O O C C C C C C C C C C C C C C -0.298957 -0.265396 0.010155 0.274921 0.064779 -0.034751 -0.058296 0.236100 -0.117877 0.475961 0.003724 -0.135422 -0.146649 -0.006370 -0.001729 -0.000192 0.00000 -3.58567453e-01 6.24000743e-01 3.94385166e-01 2.81754424e+02 -1.76969455e+01 1.39766744e+02 9.17559372e+00 2.26174795e+01 1.10221768e+02 -18.9794 -2.6262 -0.0008 -0.0007 -0.0005 3.0623 25.3489 30.9329 49.2728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1729 30.8787 49.1246 61.1599 77.6064 90.7359 107.7439 153.9341 168.6104 185.2670 216.4082 220.8003 232.1646 271.0119 280.5624 311.6687 371.4889 402.6713 450.7490 466.2562 492.7418 503.9690 565.8959 615.2825 672.0227 698.8751 706.4575 732.8114 775.4470 777.7597 846.9812 849.0298 866.7262 876.1047 891.8816 929.4967 936.0136 959.7480 980.8447 988.8691 989.7195 998.0558 1016.1358 1025.9098 1029.8628 1070.1076 1083.6550 1112.3072 1130.3162 1134.6221 1171.3763 1174.2690 1191.2126 1217.3107 1235.3949 1269.5803 1288.4124 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