Gaussian 09 GINC-KIMIK2029 CBGUSER 000170226 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:8,12,13,14,7,9,10,11,5,4,6,1,2,3/E:(3,4)(7,8)(13,14)/rA:38OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s4;s7;s1;s2;s3;s9;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9558.inp" -scrdir="/scratch/" chk=000170226.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170226 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 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 4 9 6 10 6 11 5 7 15 6 16 17 18 8 19 20 21 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 1.4292 1.4184 1.4326 1.4215 1.4335 1.4214 1.5353 1.5333 1.0976 1.5338 1.0992 1.0949 1.0956 1.5236 1.0991 1.0922 1.0938 1.0951 1.0941 1.5137 1.0955 1.0909 1.5138 1.0923 1.0946 1.5139 1.0958 1.0949 1.0937 1.0952 1.0952 1.0952 1.095 1.0937 1.095 1.0949 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 6 6 1 1 1 5 5 7 4 4 4 6 6 16 2 2 2 3 3 5 4 4 4 8 8 19 7 7 7 21 21 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 14 14 28 9 9 9 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 5 7 15 7 15 15 6 16 17 16 17 17 3 5 18 5 18 18 8 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.2435 112.9149 112.2995 108.5598 108.2257 108.4487 115.1953 108.2487 107.9903 114.827 108.4025 110.814 105.3104 112.6324 104.0305 110.7507 108.7088 108.8592 107.7225 109.7043 111.0929 114.2418 107.0471 113.9922 106.7376 110.1067 103.864 111.715 109.8255 111.4071 107.2806 108.6363 107.8119 109.012 110.328 112.7382 109.8832 105.0182 109.7154 109.0165 111.8549 111.2201 106.1746 109.2228 109.1992 109.0064 109.5008 110.9116 109.594 109.0926 108.719 111.055 110.5532 110.6946 108.7423 108.8291 106.845 110.6606 110.5516 111.0357 106.8844 108.8209 108.7691 110.6291 110.5784 110.9617 106.9032 108.8194 108.8354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 9 4 4 4 10 10 10 6 6 6 11 11 11 6 6 6 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 7 15 12 24 25 3 5 18 13 26 27 2 5 18 14 28 29 6 16 17 6 16 17 6 16 17 8 19 20 8 19 20 8 19 20 2 3 18 2 3 18 2 3 18 21 22 23 21 22 23 21 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -174.3148 59.9997 -56.9131 -179.9967 59.2549 -63.7923 -58.1652 59.9985 -178.8576 -179.9953 -62.8856 59.5141 -61.2399 179.9977 58.9494 -179.9981 -60.1133 59.8719 59.9366 -57.4851 -171.0519 -178.5586 64.0196 -49.5471 -57.5927 -175.0145 71.4188 64.7461 -177.3216 -63.0664 -56.9392 60.9931 175.2482 -178.0458 -60.1134 54.1417 61.205 -178.7335 -58.5579 -179.6324 -59.5709 60.6046 -66.8975 53.164 173.3396 62.4305 -178.6575 -59.2774 -55.6784 63.2336 -177.3863 -167.7986 -48.8865 70.4936 -179.9163 -59.1161 59.0785 -58.8957 61.9044 -179.9009 59.0379 179.8381 -61.9673 58.7408 -59.4803 179.6997 -61.9189 179.86 59.0399 -179.5488 62.2301 -58.59 58.6617 -59.5798 179.5478 -61.1655 -179.4069 59.7207 179.9075 61.6661 -59.2063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 43144 LenC2= 8092 LenP2D= 25959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.70D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00307 0.00362 0.00408 0.00456 0.00574 0.00583 0.00685 0.00993 0.01281 0.01331 0.01395 0.01417 0.03449 0.03666 0.04240 0.04759 0.04826 0.04893 0.05446 0.05476 0.05502 0.05533 0.05558 0.05641 0.05671 0.05740 0.05747 0.05754 0.05757 0.05761 0.05789 0.05851 0.05914 0.06505 0.07798 0.08183 0.08657 0.09508 0.10870 0.11178 0.11296 0.12079 0.12387 0.13593 0.13612 0.13672 0.15862 0.15981 0.15990 0.16000 0.16000 0.16000 0.16000 0.16010 0.16018 0.16048 0.16085 0.16312 0.17601 0.19143 0.19961 0.21048 0.21835 0.21857 0.21987 0.22076 0.22525 0.25175 0.25785 0.27410 0.29111 0.29359 0.29495 0.30365 0.30973 0.30987 0.31671 0.33536 0.33814 0.33989 0.34053 0.34129 0.34174 0.34216 0.34222 0.34224 0.34233 0.34240 0.34246 0.34254 0.34262 0.34292 0.34341 0.34372 0.34392 0.34398 0.34428 0.34497 0.34593 0.34661 0.35509 0.38266 0.40540 0.41183 0.42453 0.42702 0.46648 RFO step: Lambda=-1.67147286D-07. 1 2 3 0.00242062 0.00000254 0.00000000 0.00000137 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.80167 2.77802 2.78252 2.79595 2.75050 2.79646 2.90419 2.92507 2.10570 2.89816 2.08582 2.08941 2.09367 2.91761 2.09643 2.09420 2.08825 2.08851 2.08745 2.89062 2.10315 2.10095 2.88990 2.09899 2.09379 2.88723 2.10053 2.09417 2.08922 2.08571 2.08622 2.08651 2.08620 2.08964 2.08581 2.08624 2.08921 1.99450 2.00898 1.97766 1.83328 1.95422 1.88803 1.98413 1.90142 1.89960 1.95208 1.90716 1.92818 1.88255 1.91659 1.87507 1.94842 1.99120 1.78645 1.86232 1.94335 1.93377 1.99312 1.88679 1.89824 1.92206 1.90869 1.84928 1.94956 1.93610 1.92527 1.87839 1.88087 1.89150 1.87286 1.91156 1.92884 1.93759 1.92831 1.88506 1.86757 1.91772 1.90936 1.92997 1.94727 1.89194 1.87417 1.90177 1.90941 1.94125 1.94917 1.88756 1.92974 1.92880 1.92617 1.89563 1.89416 1.88830 1.93035 1.93009 1.92836 1.88584 1.89332 1.89471 1.93041 1.93031 1.92635 1.88803 1.89431 1.89333 -2.81658 1.30521 -0.78794 2.99809 0.89322 -1.18150 -1.07659 1.03640 3.12628 2.88110 -1.30606 0.76899 -1.16536 2.93145 0.81933 3.11835 -1.06036 0.99997 1.22210 -0.86108 -2.92044 -2.91887 1.28114 -0.77822 -0.79731 -2.88049 1.34333 1.03468 -3.10276 -1.10236 -1.03957 1.10618 3.10658 3.12105 -1.01639 0.98401 1.03202 -3.09103 -0.97281 3.12964 -0.99340 1.12482 -1.11521 1.04493 -3.12004 1.16686 -3.02067 -0.92461 -0.95962 1.13604 -3.05110 -2.98500 -0.88934 1.20671 3.12552 -1.05827 1.02966 -1.06937 1.03003 3.11797 1.02158 3.12098 -1.07427 1.02015 -1.06824 3.11676 -1.06801 3.12678 1.02860 3.10805 1.01966 -1.07853 1.03095 -1.06036 3.12754 -1.04835 -3.13966 1.04823 3.12420 1.03290 -1.06240 -0.00010 -0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00012 -0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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2.09630 2.09425 2.08831 2.08844 2.08746 2.89051 2.10328 2.10098 2.88981 2.09906 2.09383 2.88723 2.10055 2.09421 2.08920 2.08568 2.08618 2.08647 2.08614 2.08965 2.08578 2.08619 2.08922 1.99425 2.00896 1.97763 1.83316 1.95431 1.88818 1.98396 1.90141 1.89966 1.95212 1.90706 1.92815 1.88254 1.91629 1.87549 1.94817 1.99106 1.78641 1.86225 1.94340 1.93424 1.99288 1.88653 1.89836 1.92225 1.90880 1.84940 1.94955 1.93619 1.92512 1.87852 1.88067 1.89164 1.87285 1.91164 1.92899 1.93759 1.92844 1.88472 1.86760 1.91770 1.90938 1.92999 1.94731 1.89183 1.87418 1.90176 1.90937 1.94127 1.94923 1.88753 1.92978 1.92848 1.92625 1.89565 1.89421 1.88845 1.93009 1.93005 1.92843 1.88603 1.89331 1.89477 1.93028 1.93024 1.92638 1.88818 1.89431 1.89335 -2.81769 1.30433 -0.78905 3.00059 0.89568 -1.17876 -1.07609 1.03652 3.12686 2.87934 -1.30779 0.76714 -1.16686 2.93033 0.81767 3.11720 -1.06150 0.99876 1.22255 -0.86058 -2.92038 -2.91848 1.28157 -0.77823 -0.79697 -2.88010 1.34329 1.03402 -3.10353 -1.10307 -1.04002 1.10562 3.10607 3.12068 -1.01687 0.98358 1.03295 -3.09055 -0.97205 3.13048 -0.99302 1.12548 -1.11405 1.04564 -3.11905 1.16612 -3.02117 -0.92499 -0.95999 1.13590 -3.05110 -2.98568 -0.88979 1.20639 3.12659 -1.05736 1.03061 -1.06819 1.03104 3.11901 1.02241 3.12164 -1.07357 1.01858 -1.06985 3.11505 -1.06960 3.12515 1.02687 3.10655 1.01812 -1.08016 1.03076 -1.06061 3.12728 -1.04855 -3.13992 1.04797 3.12400 1.03263 -1.06267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000020 0.009744 0.002420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.194126e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 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 4 9 6 10 6 11 5 7 15 6 16 17 18 8 19 20 21 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 1.4826 1.4701 1.4724 1.4796 1.4555 1.4798 1.5368 1.5479 1.1143 1.5336 1.1038 1.1057 1.1079 1.5439 1.1094 1.1082 1.1051 1.1052 1.1046 1.5297 1.1129 1.1118 1.5293 1.1107 1.108 1.5279 1.1116 1.1082 1.1056 1.1037 1.104 1.1041 1.104 1.1058 1.1038 1.104 1.1056 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 6 6 1 1 1 5 5 7 4 4 4 6 6 16 2 2 2 3 3 5 4 4 4 8 8 19 7 7 7 21 21 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 14 14 28 9 9 9 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 5 7 15 7 15 15 6 16 17 16 17 17 3 5 18 5 18 18 8 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.2767 115.1058 113.3114 105.0391 111.9683 108.1764 113.6825 108.9434 108.8388 111.8458 109.2722 110.4765 107.8623 109.8128 107.4337 111.636 114.0875 102.3561 106.7031 111.3456 110.7971 114.1974 108.1053 108.7613 110.1257 109.3599 105.9562 111.7015 110.9304 110.3099 107.6236 107.7658 108.375 107.3067 109.5245 110.5146 111.016 110.4838 108.006 107.0038 109.877 109.3982 110.5791 111.5703 108.3999 107.382 108.9635 109.4011 111.2255 111.6791 108.1493 110.566 110.5118 110.3617 108.6119 108.5276 108.1918 110.6009 110.5861 110.4869 108.0506 108.4792 108.5591 110.6046 110.5986 110.3717 108.1761 108.536 108.4798 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 9 4 4 4 10 10 10 6 6 6 11 11 11 6 6 6 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 7 15 12 24 25 3 5 18 13 26 27 2 5 18 14 28 29 6 16 17 6 16 17 6 16 17 8 19 20 8 19 20 8 19 20 2 3 18 2 3 18 2 3 18 21 22 23 21 22 23 21 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -161.3782 74.7829 -45.1455 171.7781 51.178 -67.6947 -61.6839 59.3816 179.1227 165.075 -74.8315 44.0599 -66.7701 167.9597 46.9441 178.6686 -60.7542 57.294 70.0212 -49.3361 -167.329 -167.2388 73.4039 -44.5889 -45.6828 -165.0401 76.9671 59.2827 -177.7749 -63.1605 -59.5629 63.3795 177.9939 178.8229 -58.2347 56.3797 59.1301 -177.1028 -55.738 179.3153 -56.9176 64.4472 -63.897 59.8701 -178.7652 66.8561 -173.0715 -52.9765 -54.9824 65.09 -174.815 -171.0281 -50.9557 69.1393 179.0789 -60.6346 58.9954 -61.2702 59.0163 178.6463 58.5322 178.8187 -61.5512 58.4503 -61.2055 178.5773 -61.1927 179.1515 58.9342 178.078 58.4222 -61.7951 59.0692 -60.7539 179.1946 -60.0663 -179.8894 60.0592 179.0036 59.1805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:8,12,13,14,7,9,10,11,5,4,6,1,2,3/E:(3,4)(7,8)(13,14)/rA:38OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s4;s7;s1;s2;s3;s9;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.541482 0.000000 4.248210 2.358544 0.000000 1.429163 2.986731 3.801064 0.000000 2.407592 2.411400 2.397139 1.535312 0.000000 2.970355 1.432649 1.433515 2.586003 1.533839 0.000000 2.400854 4.392107 4.987260 1.533263 2.590816 3.967971 0.000000 2.992303 5.345744 5.315256 2.567207 3.108694 4.550951 1.523592 0.000000 1.418362 4.517936 5.597373 2.350149 3.689003 4.247489 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2.418903 4.216342 4.874386 4.504431 3.767613 5.842281 7.083576 6.414246 1.529271 4.519967 7.472216 0.000000 6.462333 4.332754 2.423860 6.195394 4.804620 3.757796 7.381101 7.654272 7.700949 4.690295 1.527854 8.081290 5.479964 0.000000 2.114322 2.574535 4.041695 1.114286 2.171482 2.671714 2.179783 3.538275 2.615826 3.127369 5.082049 3.997800 4.117171 6.401165 0.000000 2.533080 3.442572 2.587435 2.167926 1.103768 2.146814 2.935328 2.915648 3.995056 4.041529 3.909241 4.783375 5.520069 4.785004 3.072253 0.000000 3.368262 2.820533 2.642607 2.184767 1.105667 2.173488 2.733093 3.281009 4.618262 2.767639 4.086883 5.763262 4.277530 4.925110 2.629478 1.781031 0.000000 2.634043 2.023308 2.126011 2.772810 2.187727 1.107925 4.277346 4.902606 3.675506 3.365833 2.640445 4.152396 4.427855 4.071681 2.916616 2.524002 3.099562 0.000000 3.448018 4.400169 5.083957 2.166552 2.839453 4.158039 1.109383 2.189328 4.100711 4.278084 6.463250 5.541920 5.451678 7.447708 2.475225 3.373005 2.553271 4.742727 0.000000 2.781202 4.974137 5.888901 2.174272 3.520254 4.702888 1.108204 2.178587 2.868791 5.276730 7.138213 4.287052 6.322931 8.309290 2.472660 3.908117 3.759431 4.901959 1.770534 0.000000 3.534548 5.346082 4.884142 2.932683 2.887971 4.389772 2.206045 1.105054 4.622967 5.534504 6.304696 5.627400 6.988812 7.018108 3.925884 2.480130 2.845144 4.827881 2.522024 3.106458 0.000000 4.027262 6.393362 6.426150 3.545968 4.166683 5.666961 2.196430 1.105191 4.609542 6.563074 7.827873 5.679406 7.874922 8.679051 4.360264 3.987818 4.170916 5.989427 2.574755 2.473294 1.783849 0.000000 2.691534 5.676394 5.534450 2.804993 3.398456 4.726672 2.188124 1.104633 3.438015 6.227320 6.797662 4.233810 7.584985 7.736969 3.820087 2.976391 3.854277 4.776728 3.104736 2.580834 1.785016 1.792026 0.000000 2.119748 4.092890 5.556989 2.675739 3.941963 4.123264 3.500039 4.552958 1.112941 5.081369 6.266583 2.190785 5.747917 7.728970 2.324569 4.463123 4.740235 3.689337 4.238470 3.151934 5.265390 5.270134 4.319634 0.000000 2.131351 5.288481 6.276873 2.817736 4.236184 4.949206 2.907252 3.531689 1.111773 6.127610 7.220395 2.183144 7.039440 8.560604 3.027330 4.454675 4.973294 4.618880 3.874197 2.303538 4.464999 4.033686 3.122852 1.799899 0.000000 4.468452 2.130806 3.559966 3.185600 2.859849 2.880996 3.859155 5.039320 5.244885 1.110740 4.542051 6.521929 2.183242 5.527652 2.656910 3.912207 2.380546 3.786744 3.347087 4.481671 4.924428 5.769861 5.678139 4.835157 5.662549 0.000000 5.223722 2.122653 2.549961 4.174457 3.196206 2.641881 5.083775 5.958996 6.245590 1.107988 3.267058 7.289701 2.193669 3.969076 3.909031 4.009596 2.729029 3.645409 4.694143 5.891466 5.565833 6.809849 6.491534 5.938869 6.849632 1.799530 0.000000 4.940574 3.413294 2.120024 5.072215 4.012758 2.713081 6.478595 6.861972 6.001428 4.424212 1.111553 6.154285 5.240573 2.190796 5.242357 4.020090 4.598509 2.432608 6.814506 7.235877 6.494777 7.959246 6.719175 6.030295 6.977818 5.228232 4.195439 0.000000 5.484924 2.634017 2.123075 5.194024 4.138204 2.691621 6.575552 7.253061 6.470028 3.249773 1.108186 6.935172 3.750947 2.193931 5.058752 4.549680 4.411315 2.904818 6.651797 7.325338 6.890400 8.303216 7.355756 6.231601 7.405241 4.260776 2.970921 1.797506 0.000000 3.390300 6.206660 7.158952 4.633151 5.738514 5.892170 5.249802 5.733209 2.179507 7.403107 7.676586 1.105566 8.108570 9.084526 4.697097 5.841051 6.709066 5.120803 6.230532 4.800085 6.518308 6.343041 5.038089 2.546792 2.520558 7.261291 8.148632 7.108513 7.816607 0.000000 2.674977 5.023743 5.697162 4.024983 4.727088 4.561910 5.073533 5.546490 2.177423 6.377884 6.046311 1.103711 7.148190 7.431559 4.161787 4.774290 5.794688 3.628927 6.017171 4.994511 6.073383 6.399844 4.871833 2.530585 3.101797 6.455709 6.999401 5.388466 6.238704 1.794251 0.000000 2.659366 6.009730 6.362671 4.097693 4.942258 5.285794 4.668264 4.725107 2.175722 7.211865 6.991578 1.103982 8.199271 8.252279 4.573788 4.729609 5.955302 4.536395 5.749646 4.501691 5.368361 5.414235 3.831816 3.106451 2.536129 7.072202 7.755646 6.392862 7.376015 1.793523 1.788230 0.000000 5.677656 2.657883 4.854275 4.807369 4.778869 4.107753 5.763433 7.135359 6.007037 2.178535 5.167305 7.067635 1.104135 6.295531 3.873888 5.843928 4.697641 4.585607 5.443662 6.057601 7.210959 7.890598 7.589260 5.200358 6.604813 2.538011 3.108813 5.721251 4.384769 7.579076 6.785222 7.894967 0.000000 6.315022 2.680364 4.198259 5.528342 5.004760 3.973002 6.652482 7.820747 6.923610 2.178225 4.130082 7.814612 1.103972 5.013379 4.833243 5.929757 4.890225 4.507290 6.359327 7.169967 7.671051 8.684636 8.230704 6.264245 7.667061 3.102379 2.533604 4.839815 3.188806 8.465080 7.342529 8.545370 1.786969 0.000000 6.677308 3.394519 4.936146 5.569256 5.176755 4.629938 6.330304 7.560168 7.272182 2.178336 5.308873 8.421276 1.105787 6.072235 4.834307 6.187909 4.737563 5.403384 5.763284 6.818958 7.415126 8.258717 8.182366 6.613435 7.797685 2.522612 2.554420 6.137111 4.573450 9.048385 8.165183 9.127659 1.793281 1.794049 0.000000 6.464655 4.923576 2.669051 6.287078 4.844578 4.048385 7.369290 7.417066 7.785897 5.335216 2.177055 8.099199 6.312279 1.103763 6.675738 4.576339 4.992900 4.315568 7.502348 8.342098 6.699543 8.421499 7.436028 7.968868 8.594297 6.035888 4.593320 2.539506 3.108723 9.148367 7.502616 8.121334 7.107935 5.960923 6.897652 0.000000 6.898575 4.430853 2.682931 6.398538 4.962557 4.044805 7.469337 7.794084 8.160805 4.426768 2.177151 8.712278 5.157060 1.103991 6.545583 5.059538 4.838033 4.604554 7.371655 8.433898 7.098020 8.761838 8.027330 8.130875 8.954459 5.238054 3.529359 3.107953 2.539001 9.713531 8.137726 8.920358 6.096764 4.730856 5.568218 1.788103 0.000000 7.264606 5.035952 3.397163 7.104980 5.783411 4.605808 8.365100 8.673561 8.422203 5.456699 2.175458 8.676971 6.031380 1.105563 7.243450 5.777134 5.967786 4.759227 8.463360 9.252303 8.072406 9.716556 8.699005 8.402130 9.344975 6.385434 4.795795 2.536860 2.547083 9.639714 7.925132 8.878413 6.816847 5.390443 6.638254 1.793438 1.792990 0.000000 0.7354837 0.3210459 0.3037953 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= 185 185 185 186 186 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 43144 LenC2= 8072 LenP2D= 25752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.90D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -657.963671543657 -658.078152419645 -0.114480875988 -658.318474233914 -0.240321814269 -658.323805778022 -0.005331544108 -658.327951627869 -0.004145849847 -658.328031005664 -0.000079377795 -658.328037315348 -0.000006309683 -658.328247335138 -0.000210019790 -658.328247758120 -0.000000422983 -658.328247751182 0.000000006938 -658.328247807020 -0.000000055838 -658.328247808692 -0.000000001672 -658.328247808884 -0.000000000192 -658.328247808896 -0.000000000012 -658.328247808892 0.000000000005 -658.328247809 15 6.560400149854e+02 -3.562364766819e+03 1.235184515738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86093198e-01 -5.19924807e-01 2.19289565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011100909 0.024939769 -0.011738222 0.002774124 -0.000292296 -0.033168169 0.009897381 0.003795495 0.026325559 -0.005178281 -0.008875040 0.011564810 0.011067020 0.026550890 0.005632658 0.017967405 -0.005963923 0.018044369 -0.017189041 -0.006623281 0.024858376 0.006125152 0.002502199 0.000851126 0.020023107 0.005477609 -0.020944368 -0.010732833 -0.025887481 0.010290953 -0.021185800 0.006947553 -0.011687419 -0.006091704 0.006336946 -0.007950636 -0.001214186 -0.001634407 -0.010698449 0.000174605 0.003210729 0.006769607 -0.002980746 -0.011469911 -0.004796475 0.003370316 0.005377506 0.001389220 -0.003767147 -0.005241501 0.000807435 0.003462777 -0.003604808 -0.009892884 -0.003707672 -0.006530020 0.005074209 0.003295481 -0.002836030 -0.007294703 -0.004877361 0.003704690 0.002238740 0.005127848 -0.000043233 0.005133721 0.001262252 0.005797880 -0.004146757 -0.001379431 -0.011999197 -0.001618543 0.005226829 -0.005805646 0.010745555 0.005918422 0.002934308 0.009859875 -0.005072621 0.005878015 0.006029873 0.003271112 0.004070974 -0.010576328 0.000038111 -0.008060528 -0.005936285 0.005856963 -0.002987324 -0.002676807 -0.003405476 0.000416617 -0.005847750 0.002468415 0.004845505 0.003212461 0.005457690 -0.003207068 -0.001521714 -0.005355046 -0.000404383 -0.004311915 -0.002560629 -0.003962942 0.005150005 0.001158939 0.006240821 0.001341971 -0.003056283 -0.004371635 0.004094542 -0.005088781 0.000773151 -0.004607638 0.033168169 0.009447341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.352843972286 -658.352908329719 -0.000064357433 -658.353087378378 -0.000179048659 -658.353084297229 0.000003081149 -658.353088571296 -0.000004274067 -658.353088595150 -0.000000023854 -658.353088611508 -0.000000016358 -658.353088612136 -0.000000000628 -658.353088612137 -0.000000000002 -658.353088612155 -0.000000000018 -658.353088612 10 6.549907683037e+02 -3.522646480063e+03 1.216200943515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 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 -18.755328 -18.752534 -18.748631 -9.978354 -9.939972 -9.935098 -9.933863 -9.933554 -9.891170 -9.886989 -9.882368 -9.881533 -9.881056 -9.875546 -0.949561 -0.916626 -0.894011 -0.723781 -0.692822 -0.671407 -0.669837 -0.651465 -0.591592 -0.561849 -0.551829 -0.541463 -0.512228 -0.494788 -0.449604 -0.439461 -0.432440 -0.415841 -0.410366 -0.398427 -0.397323 -0.382354 -0.366043 -0.361437 -0.349342 -0.338481 -0.334140 -0.332940 -0.328375 -0.318553 -0.314885 -0.313986 -0.306729 -0.304984 -0.301945 -0.292456 -0.286232 -0.278173 -0.249167 -0.240667 -0.210402 -0.205313 -0.194379 0.066000 0.075259 0.077605 0.079609 0.092799 0.095555 0.098514 0.107578 0.109633 0.117950 0.127015 0.132298 0.140308 0.146398 0.150969 0.159743 0.163923 0.166744 0.172083 0.176727 0.177933 0.180176 0.181032 0.183699 0.188480 0.189679 0.193850 0.196210 0.200877 0.201270 0.207053 0.212708 0.216498 0.221085 0.227615 0.241715 0.255489 0.267656 0.273434 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85937 0.94142 0.93497 1.14919 1.13686 1.12002 0.32426 0.38647 0.31615 1.13242 0.85934 0.94574 0.90952 1.28303 0.99455 1.12864 0.45421 0.19909 0.35711 1.13240 0.85933 0.94347 0.92347 1.02778 1.25693 1.12545 0.22225 0.42069 0.36455 1.17448 0.81404 0.74159 0.55841 0.85815 0.85409 0.81924 -0.00171 0.07232 0.02355 1.17423 0.81410 0.72464 0.65817 0.86741 0.93264 0.88882 0.09563 0.24152 0.14416 1.17460 0.81391 0.76159 0.52474 0.79308 0.72595 0.94946 0.03616 0.07519 0.17561 1.17430 0.81423 0.72423 0.63022 0.90022 0.88200 0.87535 0.16493 0.14693 0.10793 1.17424 0.81440 0.72408 0.68539 0.91532 0.88266 0.90865 0.22995 0.15647 0.20902 1.17443 0.81424 0.74681 0.59001 0.83279 0.89451 0.85000 0.10262 0.12577 0.08003 1.17441 0.81427 0.74490 0.59623 0.91579 0.84072 0.82590 0.15310 0.06040 0.10164 1.17443 0.81421 0.74607 0.59724 0.81846 0.94510 0.81366 0.05064 0.14860 0.09773 1.17424 0.81434 0.72705 0.67956 0.92319 0.89798 0.89236 0.22000 0.17796 0.17524 1.17424 0.81434 0.72658 0.68299 0.91831 0.88547 0.90918 0.21909 0.15969 0.19452 1.17423 0.81435 0.72685 0.67864 0.88637 0.91682 0.91184 0.16291 0.21544 0.19599 0.51506 0.27812 0.50852 0.23591 0.51210 0.26643 0.51509 0.24926 0.51233 0.28535 0.51530 0.27970 0.51280 0.26139 0.51119 0.27974 0.50812 0.25570 0.51497 0.29568 0.51669 0.29745 0.51756 0.29551 0.51312 0.26606 0.51558 0.29173 0.51435 0.27447 0.50854 0.29025 0.50914 0.26541 0.50884 0.26477 0.50907 0.26646 0.50931 0.26774 0.50830 0.28943 0.50902 0.26339 0.50920 0.26752 0.50845 0.28808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.301102 -0.263641 -0.276328 0.085841 -0.541330 -0.030279 -0.420349 -0.700177 -0.211203 -0.227352 -0.206127 -0.681915 -0.684408 -0.683438 0.206817 0.255565 0.221472 0.235650 0.202319 0.204994 0.225810 0.209070 0.236178 0.189349 0.185864 0.186932 0.220830 0.192694 0.211187 0.201205 0.225458 0.226390 0.224471 0.222954 0.202270 0.227588 0.223272 0.203470 0.00000 1.10400690e-01 -5.19980243e-01 2.66059693e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2806 -1.3217 0.0676 1.3528 -80.3862 -87.6543 -87.5442 -2.1568 0.2284 -4.1131 4.8087 -2.4595 -2.3493 -2.1568 0.2284 -4.1131 -13.2625 0.9007 -12.0719 -11.8398 -1.4473 -19.2780 1.4891 3.2248 -2.2907 8.2969 -3456.3841 -1157.1503 -1002.2790 -88.9981 -50.2148 -57.4251 36.0772 -56.1556 33.7646 -783.3043 -745.1654 -363.9572 -6.6490 -18.4278 -27.3296 0 -658.3530886 5.983E-9 2.645E-5 3.5751659,-1.828541,-1.7466248,-1.6035221,0.1698314,-3.0579693 C01 [X(C11H24O3)] 0.1104007 -0.5199802 0.026606 @ -0.000069835 -0.000007199 0.000015205 0.000004253 0.000032976 0.000000412 -0.000043977 -0.000018087 0.000025824 0.000087579 0.000001858 -0.000065509 -0.000025122 0.000063003 0.000078804 0.000056269 0.000017735 -0.000034295 0.000045377 -0.000000671 0.000066832 0.000026525 -0.000061645 -0.000005437 -0.000014085 0.000059779 0.000010148 -0.000027915 -0.000043104 -0.000019933 -0.000002355 0.000034152 0.000005805 0.000007420 0.000022625 0.000028683 -0.000008618 0.000018258 -0.000028267 -0.000005646 0.000003469 0.000046541 -0.000002041 0.000012411 -0.000006595 0.000006342 -0.000048521 -0.000038130 -0.000008234 -0.000031782 -0.000018744 -0.000032339 -0.000013471 -0.000014902 0.000000407 0.000020009 -0.000051570 0.000015991 -0.000011914 -0.000021089 -0.000010088 0.000005122 -0.000007707 -0.000011501 -0.000015773 -0.000020827 -0.000013984 -0.000014884 -0.000010032 0.000005221 -0.000021795 -0.000016870 -0.000010384 -0.000029867 -0.000002246 -0.000002750 -0.000001050 0.000006083 0.000005759 0.000010731 0.000000491 0.000003352 0.000005158 0.000022148 0.000009202 -0.000000480 0.000009140 -0.000014614 0.000007756 -0.000005873 -0.000005362 -0.000014790 0.000024440 0.000004405 -0.000015866 -0.000005037 -0.000001929 0.000024157 0.000007550 0.000006406 0.000014791 0.000027438 0.000003417 -0.000006617 -0.000011246 0.000010951 -0.000008518 -0.000000063 0.000012425 0.000002148 -0.000009021 -0.000000521 0.000009895 0.000017848 180.11589999999995 AuxInfo=1/0/N:8,12,13,14,7,9,10,11,5,4,6,1,2,3/E:(3,4)(7,8)(13,14)/rA:38OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s4;s7;s1;s2;s3;s9;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170226 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:8,12,13,14,7,9,10,11,5,4,6,1,2,3/E:(3,4)(7,8)(13,14)/rA:38OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s4;s7;s1;s2;s3;s9;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10212.inp" -scrdir="/scratch/" chk=000170226-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 000170226 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000076 0.087245 0.028060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.400198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1016658918 188 432 188 57 57 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:8,12,13,14,7,9,10,11,5,4,6,1,2,3/E:(3,4)(7,8)(13,14)/rA:38OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s4;s7;s1;s2;s3;s9;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689662 0.000000 4.218823 2.422185 0.000000 1.482582 3.032986 3.784208 0.000000 2.396317 2.522584 2.398680 1.536831 0.000000 2.982410 1.472447 1.455502 2.543223 1.533638 0.000000 2.512164 4.377559 4.975798 1.547880 2.582399 3.926904 0.000000 3.062293 5.424797 5.385408 2.595912 3.128059 4.609709 1.543935 0.000000 1.470066 4.502224 5.505424 2.480185 3.734601 4.157674 3.155055 3.876815 0.000000 4.697564 1.479552 2.976392 3.642693 3.045700 2.491157 4.622048 5.721798 5.526703 0.000000 5.169724 2.988326 1.479824 4.975263 3.750905 2.452157 6.305651 6.761425 6.311913 3.683802 0.000000 2.416370 5.405795 6.142054 3.780297 4.752248 4.925244 4.533217 4.946646 1.529651 6.630710 6.709385 0.000000 5.835546 2.418903 4.216342 4.874386 4.504431 3.767613 5.842281 7.083577 6.414246 1.529272 4.519967 7.472216 0.000000 6.462332 4.332754 2.423860 6.195394 4.804619 3.757796 7.381100 7.654272 7.700949 4.690295 1.527854 8.081289 5.479964 0.000000 2.114322 2.574536 4.041696 1.114286 2.171482 2.671714 2.179782 3.538274 2.615826 3.127369 5.082050 3.997800 4.117172 6.401165 0.000000 2.533080 3.442572 2.587435 2.167926 1.103768 2.146813 2.935328 2.915649 3.995057 4.041529 3.909241 4.783375 5.520070 4.785003 3.072253 0.000000 3.368261 2.820533 2.642607 2.184767 1.105666 2.173488 2.733092 3.281009 4.618263 2.767639 4.086883 5.763262 4.277530 4.925110 2.629478 1.781031 0.000000 2.634044 2.023309 2.126011 2.772811 2.187727 1.107924 4.277346 4.902606 3.675506 3.365832 2.640446 4.152396 4.427855 4.071680 2.916616 2.524001 3.099562 0.000000 3.448017 4.400168 5.083956 2.166551 2.839453 4.158038 1.109383 2.189328 4.100711 4.278083 6.463250 5.541920 5.451678 7.447708 2.475224 3.373005 2.553270 4.742726 0.000000 2.781201 4.974137 5.888900 2.174272 3.520254 4.702887 1.108204 2.178587 2.868792 5.276730 7.138213 4.287052 6.322931 8.309289 2.472659 3.908118 3.759431 4.901959 1.770533 0.000000 3.534548 5.346082 4.884143 2.932684 2.887972 4.389771 2.206045 1.105054 4.622968 5.534503 6.304697 5.627401 6.988812 7.018108 3.925884 2.480131 2.845144 4.827881 2.522023 3.106458 0.000000 4.027261 6.393362 6.426150 3.545968 4.166683 5.666960 2.196430 1.105190 4.609542 6.563074 7.827873 5.679407 7.874922 8.679050 4.360263 3.987817 4.170916 5.989427 2.574755 2.473294 1.783848 0.000000 2.691534 5.676395 5.534450 2.804993 3.398457 4.726672 2.188125 1.104634 3.438015 6.227320 6.797662 4.233810 7.584985 7.736969 3.820087 2.976391 3.854277 4.776728 3.104737 2.580834 1.785017 1.792026 0.000000 2.119749 4.092890 5.556989 2.675739 3.941964 4.123264 3.500039 4.552958 1.112941 5.081369 6.266584 2.190785 5.747918 7.728970 2.324569 4.463124 4.740235 3.689338 4.238470 3.151934 5.265391 5.270134 4.319634 0.000000 2.131350 5.288481 6.276872 2.817736 4.236184 4.949205 2.907252 3.531689 1.111773 6.127609 7.220395 2.183144 7.039440 8.560603 3.027329 4.454675 4.973293 4.618880 3.874196 2.303538 4.464999 4.033685 3.122851 1.799899 0.000000 4.468451 2.130806 3.559966 3.185600 2.859848 2.880996 3.859155 5.039321 5.244885 1.110739 4.542051 6.521929 2.183242 5.527652 2.656910 3.912207 2.380547 3.786744 3.347088 4.481671 4.924428 5.769861 5.678140 4.835157 5.662548 0.000000 5.223722 2.122653 2.549961 4.174457 3.196205 2.641882 5.083775 5.958997 6.245591 1.107988 3.267058 7.289701 2.193669 3.969076 3.909031 4.009596 2.729030 3.645409 4.694143 5.891466 5.565833 6.809849 6.491535 5.938869 6.849632 1.799530 0.000000 4.940574 3.413294 2.120024 5.072215 4.012758 2.713081 6.478594 6.861972 6.001427 4.424211 1.111554 6.154284 5.240573 2.190796 5.242357 4.020090 4.598508 2.432607 6.814506 7.235877 6.494777 7.959246 6.719174 6.030295 6.977817 5.228232 4.195439 0.000000 5.484924 2.634017 2.123075 5.194024 4.138204 2.691621 6.575551 7.253061 6.470027 3.249772 1.108185 6.935171 3.750947 2.193931 5.058751 4.549680 4.411315 2.904817 6.651796 7.325337 6.890400 8.303215 7.355756 6.231601 7.405240 4.260775 2.970920 1.797506 0.000000 3.390300 6.206660 7.158952 4.633151 5.738515 5.892170 5.249802 5.733210 2.179506 7.403107 7.676587 1.105566 8.108570 9.084526 4.697097 5.841052 6.709066 5.120803 6.230531 4.800085 6.518309 6.343041 5.038089 2.546792 2.520559 7.261292 8.148632 7.108513 7.816607 0.000000 2.674978 5.023744 5.697162 4.024984 4.727089 4.561910 5.073534 5.546490 2.177422 6.377884 6.046312 1.103710 7.148191 7.431559 4.161787 4.774290 5.794688 3.628927 6.017170 4.994511 6.073384 6.399844 4.871833 2.530586 3.101797 6.455710 6.999401 5.388466 6.238704 1.794251 0.000000 2.659366 6.009731 6.362671 4.097693 4.942259 5.285794 4.668264 4.725107 2.175721 7.211865 6.991579 1.103982 8.199271 8.252279 4.573788 4.729609 5.955302 4.536395 5.749645 4.501691 5.368362 5.414235 3.831816 3.106452 2.536129 7.072202 7.755646 6.392861 7.376015 1.793523 1.788230 0.000000 5.677655 2.657883 4.854275 4.807369 4.778869 4.107753 5.763433 7.135359 6.007037 2.178535 5.167305 7.067635 1.104135 6.295531 3.873888 5.843927 4.697641 4.585607 5.443662 6.057601 7.210959 7.890598 7.589260 5.200358 6.604812 2.538010 3.108813 5.721251 4.384769 7.579076 6.785223 7.894966 0.000000 6.315022 2.680364 4.198260 5.528342 5.004759 3.973002 6.652482 7.820748 6.923610 2.178226 4.130081 7.814611 1.103972 5.013379 4.833243 5.929757 4.890225 4.507290 6.359327 7.169967 7.671051 8.684636 8.230705 6.264245 7.667060 3.102379 2.533604 4.839815 3.188805 8.465080 7.342529 8.545370 1.786969 0.000000 6.677309 3.394520 4.936147 5.569257 5.176755 4.629939 6.330304 7.560169 7.272183 2.178337 5.308873 8.421276 1.105788 6.072235 4.834308 6.187910 4.737564 5.403385 5.763284 6.818959 7.415127 8.258717 8.182367 6.613436 7.797685 2.522612 2.554421 6.137111 4.573450 9.048386 8.165184 9.127660 1.793281 1.794049 0.000000 6.464655 4.923576 2.669051 6.287078 4.844577 4.048385 7.369289 7.417066 7.785897 5.335216 2.177055 8.099198 6.312279 1.103763 6.675737 4.576339 4.992900 4.315567 7.502348 8.342098 6.699543 8.421498 7.436028 7.968868 8.594296 6.035887 4.593320 2.539505 3.108723 9.148368 7.502616 8.121334 7.107935 5.960923 6.897652 0.000000 6.898576 4.430853 2.682931 6.398538 4.962556 4.044805 7.469336 7.794085 8.160805 4.426767 2.177151 8.712278 5.157060 1.103991 6.545583 5.059538 4.838033 4.604554 7.371654 8.433898 7.098020 8.761838 8.027330 8.130875 8.954458 5.238053 3.529358 3.107953 2.539001 9.713531 8.137726 8.920358 6.096763 4.730856 5.568218 1.788103 0.000000 7.264606 5.035952 3.397163 7.104980 5.783411 4.605809 8.365100 8.673562 8.422203 5.456699 2.175458 8.676971 6.031380 1.105564 7.243451 5.777134 5.967786 4.759227 8.463359 9.252303 8.072407 9.716555 8.699005 8.402131 9.344975 6.385434 4.795795 2.536861 2.547084 9.639714 7.925133 8.878413 6.816847 5.390444 6.638254 1.793438 1.792989 0.000000 C11H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:8,12,13,14,7,9,10,11,5,4,6,1,2,3/E:(3,4)(7,8)(13,14)/rA:38OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s4;s7;s1;s2;s3;s9;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7354836 0.3210459 0.3037953 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= 43144 LenC2= 8072 LenP2D= 25752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.90D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.008712264267 -658.111515620559 -0.102803356292 -658.340076728158 -0.228561107599 -658.346700627554 -0.006623899396 -658.352813241157 -0.006112613603 -658.352942819295 -0.000129578138 -658.352950735548 -0.000007916253 -658.352952393329 -0.000001657781 -658.353095669220 -0.000143275891 -658.353095953009 -0.000000283789 -658.353095935696 0.000000017313 -658.353095970665 -0.000000034969 -658.353095971916 -0.000000001251 -658.353095971997 -0.000000000080 -658.353095972004 -0.000000000008 -658.353095972 15 6.549907260586e+02 -3.522646240096e+03 1.216200752174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210775. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.07D+02 1.68D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.79D+01 5.55D-01. 114 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 3.06D-02 1.32D-02. 114 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 4.08D-06 1.19D-04. 42 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.54D-10 7.77D-07. 3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 6.77D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.789 -0.603 129.662 0.997 1.566 122.597 197.442 -0.130 199.665 5.196 1.735 192.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2117.900S Wed Sep 6 22:26:46 2017 -18.75534 -18.75253 -18.74865 -9.97835 -9.93998 -9.93510 -9.93387 -9.93355 -9.89116 -9.88699 -9.88237 -9.88154 -9.88105 -9.87553 -0.94956 -0.91663 -0.89401 -0.72378 -0.69282 -0.67141 -0.66983 -0.65147 -0.59159 -0.56185 -0.55183 -0.54147 -0.51223 -0.49479 -0.44960 -0.43946 -0.43244 -0.41584 -0.41037 -0.39843 -0.39733 -0.38235 -0.36604 -0.36144 -0.34934 -0.33848 -0.33414 -0.33294 -0.32837 -0.31855 -0.31489 -0.31399 -0.30673 -0.30498 -0.30195 -0.29245 -0.28623 -0.27817 -0.24917 -0.24067 -0.21041 -0.20532 -0.19439 0.06600 0.07525 0.07761 0.07962 0.09280 0.09556 0.09851 0.10758 0.10964 0.11795 0.12702 0.13229 0.14031 0.14639 0.15097 0.15974 0.16393 0.16675 0.17208 0.17673 0.17792 0.18017 0.18104 0.18370 0.18848 0.18968 0.19385 0.19621 0.20088 0.20127 0.20705 0.21271 0.21650 0.22109 0.22762 0.24171 0.25549 0.26766 0.27344 0.28209 0.28671 0.28818 0.29123 0.29496 0.30303 0.30580 0.31421 0.32128 0.32634 0.34339 0.34906 0.35570 0.36524 0.37297 0.38902 0.39609 0.41931 0.43105 0.43835 0.44313 0.46287 0.47723 0.48737 0.49765 0.51127 0.52027 0.54661 0.56571 0.57769 0.62382 0.70995 0.76443 0.80292 0.82491 0.83148 0.85733 0.86413 0.88083 0.88965 0.89900 0.91309 0.93883 0.94685 0.96503 0.98369 0.99681 1.02608 1.03791 1.04203 1.05719 1.06006 1.07264 1.07962 1.08436 1.08681 1.09084 1.09539 1.10801 1.11535 1.12730 1.12967 1.14611 1.15078 1.16294 1.17965 1.22509 1.23942 1.26298 1.27250 1.29016 1.31558 1.34157 1.36142 1.44673 1.71122 1.76763 1.82143 22.44758 22.50423 22.51809 22.54240 22.57594 22.61801 22.62464 22.63501 22.64533 22.67047 22.68459 41.53817 41.56290 41.57684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.301054 -0.263714 -0.276337 0.085284 -0.541181 -0.030172 -0.420129 -0.700031 -0.211168 -0.227152 -0.206104 -0.681895 -0.684458 -0.683500 0.206957 0.255574 0.221464 0.235543 0.202286 0.204968 0.225778 0.209036 0.236141 0.189342 0.185870 0.186899 0.220776 0.192714 0.211155 0.201196 0.225470 0.226370 0.224453 0.222971 0.202264 0.227607 0.223305 0.203472 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 O O O C C C C C C C C C C C -0.301054 -0.263714 -0.276337 0.292241 -0.064143 0.205371 -0.012874 -0.029076 0.164044 0.180523 0.197766 -0.028860 -0.034770 -0.029117 0.00000 -8.38058461e-02 4.98214959e-01 -1.67241730e-01 1.46789409e+02 -6.02558659e-01 1.29662474e+02 9.97336145e-01 1.56613948e+00 1.22597205e+02 -8.2274 -0.0003 0.0005 0.0009 3.4715 12.4903 23.9401 35.6196 38.7680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4067 35.2891 38.4107 51.8221 55.2333 64.8569 79.3943 84.6382 133.8055 138.6090 172.0104 200.0857 207.3139 223.7954 227.7778 237.5480 249.3421 250.3034 303.0416 322.6440 348.1153 381.2241 405.8479 505.7920 538.0388 606.6058 624.2797 746.9747 769.2611 790.4416 808.0948 815.9717 816.9600 835.0379 876.7191 889.9866 937.7451 970.1593 987.8025 1004.2966 1027.9958 1046.0163 1056.3431 1078.3045 1084.8906 1097.5239 1109.1057 1112.5197 1134.4322 1137.1337 1138.1887 1143.5022 1160.2641 1224.8505 1245.3560 1249.8404 1252.8459 1255.2853 1265.9792 1300.3042 1328.4496 1339.8594 1350.6125 1359.5782 1366.9927 1379.0959 1384.0159 1389.3202 1390.6643 1395.8882 1396.5987 1449.3516 1458.1676 1458.6089 1458.9104 1467.8878 1476.2981 1477.9691 1478.9235 1481.4591 1491.1504 1492.7929 1493.6756 1496.1693 2925.1382 2931.9543 2947.5681 2948.8589 2972.9051 2976.5405 2985.7041 2988.9198 2991.5101 2991.8320 3010.5845 3013.3788 3017.3456 3018.8992 3021.5143 3076.5138 3083.0767 3086.1758 3086.6068 3088.5500 3089.4095 3095.1536 3098.2220 3098.4339 3.1115 2.7673 2.9431 1.8190 2.5677 2.3646 2.4259 2.0975 2.5725 3.0113 2.4698 1.5192 2.1048 2.5433 1.3023 1.5376 1.4996 1.9447 2.6237 2.4660 3.6165 3.2975 2.3798 2.9691 3.7532 2.4828 3.7826 2.6820 1.8953 1.7253 1.1101 1.1154 1.1124 2.5897 2.8503 2.7668 2.6057 3.7294 1.7917 1.6584 2.5066 3.0166 3.7649 3.4852 2.3793 2.2461 2.1041 2.0962 1.6696 1.4570 1.4959 1.8406 2.0805 1.4225 1.1575 1.1878 1.1694 1.1676 1.2258 1.3111 1.2096 1.4093 1.2697 1.3316 1.2941 1.3079 1.3352 1.2342 1.2596 1.3143 1.3595 1.0871 1.0416 1.0416 1.0411 1.0743 1.0475 1.0496 1.0456 1.0448 1.0642 1.0812 1.0710 1.0839 1.0572 1.0796 1.0600 1.0598 1.0885 1.0773 1.0376 1.0358 1.0359 1.0357 1.0836 1.0969 1.0988 1.0868 1.0831 1.0998 1.1000 1.0990 1.0999 1.0989 1.0990 1.1011 1.1010 1.1009 0.0010 0.0020 0.0026 0.0029 0.0046 0.0059 0.0090 0.0089 0.0271 0.0341 0.0431 0.0358 0.0533 0.0750 0.0398 0.0511 0.0549 0.0718 0.1420 0.1512 0.2582 0.2824 0.2309 0.4475 0.6401 0.5383 0.8686 0.8817 0.6608 0.6351 0.4271 0.4376 0.4374 1.0639 1.2908 1.2912 1.3500 2.0681 1.0300 0.9855 1.5607 1.9446 2.4752 2.3876 1.6499 1.5940 1.5250 1.5286 1.2660 1.1100 1.1417 1.4180 1.6502 1.2574 1.0577 1.0932 1.0815 1.0840 1.1575 1.3061 1.2577 1.4906 1.3646 1.4502 1.4248 1.4656 1.5069 1.4036 1.4352 1.5089 1.5623 1.3455 1.3049 1.3057 1.3056 1.3639 1.3451 1.3508 1.3474 1.3511 1.3942 1.4196 1.4078 1.4296 5.3295 5.4678 5.4261 5.4298 5.6682 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