Gaussian 09 GINC-KIMIK2034 CBGUSER 000171341 EM64L-G09RevD.01 24-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 188.09329999999994 0 1 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5239.inp" -scrdir="/scratch/" chk=000171341.chk nprocshared=4 mem=7500MB #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 000171341 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 6 7 13 25 14 26 13 14 8 10 12 9 11 15 9 13 16 14 17 11 18 19 20 21 22 23 24 1.4507 1.4498 1.3555 0.981 1.3554 0.9809 1.2221 1.222 1.54 1.5366 1.5129 1.5335 1.5271 1.0929 1.5362 1.4971 1.098 1.499 1.0953 1.5302 1.0934 1.0966 1.0959 1.0939 1.0959 1.0955 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 14 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 9 9 13 7 7 7 8 8 14 6 6 6 11 11 18 7 7 7 10 10 20 6 6 6 22 22 23 2 2 4 3 3 5 1 2 3 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 14 14 14 7 25 26 8 10 12 10 12 12 9 11 15 11 15 15 9 13 16 13 16 16 8 14 17 14 17 17 11 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 4 8 8 5 9 9 97.1394 111.9357 111.9343 100.4221 100.1841 111.9398 112.8842 114.8958 114.5631 101.8838 101.0027 111.8509 110.1481 116.4583 113.7712 101.7507 113.3566 110.7441 112.7635 110.4212 107.7696 102.1531 110.1048 110.5499 110.5567 116.1307 107.265 102.1853 113.911 111.0407 112.9292 109.0274 107.6624 102.0954 110.6083 113.1546 109.4048 113.1366 108.3275 110.4768 110.9627 112.3689 106.0545 107.9919 108.7406 124.2663 110.6834 125.0501 124.2705 110.6795 125.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 7 6 6 6 25 25 26 26 1 1 1 10 10 10 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 10 10 10 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 7 7 8 8 17 17 6 6 6 18 18 18 19 19 19 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 13 13 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 8 10 12 9 11 15 4 8 5 9 9 13 16 9 13 16 9 13 16 11 18 19 11 18 19 11 18 19 22 23 24 22 23 24 22 23 24 8 14 17 8 14 17 8 14 17 10 20 21 10 20 21 10 20 21 7 14 17 7 14 17 7 14 17 2 4 2 4 2 4 3 5 3 5 3 5 7 20 21 7 20 21 7 20 21 -58.0448 57.7255 179.5747 56.0092 -57.5377 -178.8957 0.1812 -179.941 -0.024 179.8713 37.5389 158.8922 -79.8403 -68.2905 53.0629 174.3303 157.8158 -80.8309 40.4366 -35.5659 -157.6885 80.5653 70.4153 -51.7073 -173.4535 -155.5322 82.3452 -39.401 -52.5261 64.8089 -173.2047 -166.2256 -48.8907 73.0957 60.658 177.993 -60.0206 -31.5979 85.8743 -155.7826 74.9585 -167.5693 -49.2262 -153.5744 -36.1023 82.2408 34.1688 -82.1648 156.0864 -72.9764 170.6899 48.9411 154.1654 37.8318 -83.9171 -3.572 -120.72 116.7986 -125.3364 117.5156 -4.9658 114.0401 -3.1078 -125.5893 62.4284 -117.6949 177.375 -2.7483 -60.496 119.3807 -177.3169 2.5773 -65.1874 114.7068 62.3383 -117.7675 0.8922 118.0945 -121.0377 123.6835 -119.1142 1.7536 -116.6889 0.5134 121.3812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5617 LenP2D= 19649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.06D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00181 0.00440 0.00623 0.00789 0.02199 0.02277 0.02295 0.02676 0.03328 0.03578 0.03735 0.04056 0.04173 0.04234 0.04758 0.05028 0.05160 0.05208 0.05405 0.05716 0.05752 0.05783 0.06090 0.06519 0.06704 0.06791 0.07514 0.08534 0.09354 0.09837 0.11122 0.11709 0.12482 0.15266 0.15584 0.15959 0.16010 0.16095 0.16189 0.17703 0.21207 0.24116 0.24737 0.25164 0.25910 0.26214 0.26525 0.27267 0.28848 0.29415 0.30619 0.31474 0.31989 0.32978 0.33890 0.34071 0.34157 0.34181 0.34208 0.34217 0.34376 0.34448 0.34507 0.34603 0.36839 0.44168 0.51208 0.51403 0.53904 0.87016 0.94430 RFO step: Lambda=-2.59224441D-08. 1 2 0.00112403 0.00000052 0.00000033 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.83279 2.82250 2.64805 1.88245 2.65004 1.88161 2.36797 2.36156 3.01348 2.94754 2.87013 2.94818 2.93063 2.07324 2.95368 2.85365 2.08071 2.87003 2.09489 2.96536 2.08397 2.08382 2.08288 2.08512 2.08571 2.08576 2.08497 1.67931 1.90414 1.90516 1.73540 1.78175 1.92285 1.91814 2.01510 2.04909 1.77835 1.79178 1.90823 1.91381 1.99704 2.04381 1.78066 1.99380 1.87282 1.97565 1.94596 1.89179 1.78464 1.95470 1.93955 2.00663 1.91917 1.86041 1.79173 1.96910 1.90753 1.96456 1.94336 1.88686 1.77638 1.91974 1.96454 1.93998 1.96925 1.89256 1.92330 1.93052 1.93104 1.89170 1.89927 1.88700 2.12310 1.94191 2.21777 2.12633 1.95897 2.19700 -1.01572 0.95403 -3.13948 1.00554 -0.97632 3.12512 -0.01409 -3.12707 0.00702 -3.09174 0.65346 2.79176 -1.39395 -1.20726 0.93105 3.02852 2.70926 -1.43562 0.66186 -0.57819 -2.69716 1.48631 1.25122 -0.86775 -2.96747 -2.68213 1.48209 -0.61763 -1.11517 0.97625 3.06681 -3.06307 -0.97164 1.11891 0.91315 3.00457 -1.18806 -0.58034 1.57718 -2.62736 1.30886 -2.81680 -0.73815 -2.63725 -0.47973 1.59892 0.61466 -1.44331 2.72741 -1.26555 2.95967 0.84721 2.70459 0.64662 -1.46584 -0.04727 -2.16952 2.01428 -2.19792 1.96302 -0.13636 1.94679 -0.17547 -2.27484 1.40676 -1.70431 -2.84840 0.32372 -0.68008 2.49203 -2.60127 0.58523 -0.57421 2.61229 1.55721 -1.53947 -0.01881 2.02456 -2.12828 2.10326 -2.13655 -0.00621 -2.05789 -0.01452 2.11582 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00001 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-0.00045 -0.00050 -0.00044 -0.00044 -0.00049 -0.00043 -0.00040 -0.00045 -0.00038 -0.00058 -0.00069 -0.00070 -0.00044 -0.00056 -0.00056 -0.00049 -0.00061 -0.00061 0.00022 0.00021 0.00022 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 -0.00050 -0.00061 -0.00073 -0.00049 -0.00059 -0.00071 -0.00041 -0.00051 -0.00063 -0.00046 -0.00052 -0.00050 -0.00039 -0.00045 -0.00043 -0.00055 -0.00062 -0.00060 0.00060 0.00076 0.00070 0.00067 0.00083 0.00077 0.00071 0.00088 0.00081 -0.00034 -0.00047 -0.00036 -0.00049 -0.00045 -0.00058 0.00023 0.00039 0.00013 0.00029 0.00031 0.00047 0.00059 0.00067 0.00063 0.00075 0.00084 0.00080 0.00073 0.00081 0.00077 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00004 0.00010 -0.00002 -0.00002 0.00001 -0.00001 0.00013 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00013 0.00001 0.00004 0.00003 -0.00002 -0.00007 0.00002 -0.00009 0.00007 -0.00003 0.00000 0.00000 0.00004 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-0.00019 -0.00022 -0.00081 -0.00086 -0.00112 -0.00075 -0.00081 -0.00107 -0.00062 -0.00068 -0.00094 -0.00074 -0.00092 -0.00098 -0.00060 -0.00078 -0.00084 -0.00080 -0.00098 -0.00104 0.00092 0.00121 0.00102 0.00107 0.00135 0.00116 0.00116 0.00144 0.00125 -0.00035 -0.00043 -0.00037 -0.00045 -0.00041 -0.00049 0.00068 0.00073 0.00051 0.00056 0.00090 0.00095 0.00087 0.00118 0.00111 0.00118 0.00150 0.00143 0.00119 0.00151 0.00144 2.83277 2.82269 2.64815 1.88245 2.65021 1.88163 2.36789 2.36144 3.01346 2.94740 2.87016 2.94816 2.93074 2.07322 2.95358 2.85371 2.08069 2.87024 2.09487 2.96535 2.08397 2.08383 2.08288 2.08512 2.08571 2.08576 2.08497 1.67924 1.90411 1.90520 1.73555 1.78170 1.92288 1.91817 2.01499 2.04908 1.77817 1.79188 1.90812 1.91386 1.99716 2.04379 1.78076 1.99366 1.87296 1.97558 1.94600 1.89174 1.78460 1.95445 1.93953 2.00671 1.91947 1.86035 1.79169 1.96935 1.90732 1.96463 1.94323 1.88690 1.77643 1.91998 1.96438 1.94003 1.96909 1.89257 1.92335 1.93048 1.93100 1.89169 1.89929 1.88702 2.12315 1.94181 2.21782 2.12630 1.95898 2.19701 -1.01548 0.95434 -3.13920 1.00587 -0.97601 3.12544 -0.01403 -3.12709 0.00694 -3.09178 0.65277 2.79098 -1.39478 -1.20797 0.93024 3.02767 2.70864 -1.43633 0.66109 -0.57898 -2.69815 1.48526 1.25058 -0.86858 -2.96836 -2.68291 1.48111 -0.61867 -1.11532 0.97610 3.06664 -3.06334 -0.97192 1.11861 0.91296 3.00438 -1.18828 -0.58115 1.57632 -2.62848 1.30811 -2.81761 -0.73922 -2.63787 -0.48040 1.59798 0.61392 -1.44423 2.72643 -1.26615 2.95889 0.84637 2.70379 0.64564 -1.46688 -0.04635 -2.16831 2.01530 -2.19685 1.96437 -0.13520 1.94794 -0.17402 -2.27359 1.40641 -1.70475 -2.84877 0.32327 -0.68049 2.49154 -2.60059 0.58596 -0.57370 2.61285 1.55811 -1.53853 -0.01794 2.02575 -2.12717 2.10444 -2.13505 -0.00479 -2.05670 -0.01301 2.11726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.004640 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.767493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 6 7 13 25 14 26 13 14 8 10 12 9 11 15 9 13 16 14 17 11 18 19 20 21 22 23 24 1.499 1.4936 1.4013 0.9962 1.4023 0.9957 1.2531 1.2497 1.5947 1.5598 1.5188 1.5601 1.5508 1.0971 1.563 1.5101 1.1011 1.5188 1.1086 1.5692 1.1028 1.1027 1.1022 1.1034 1.1037 1.1037 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 13 14 1 1 1 8 8 10 1 1 1 9 9 11 6 6 6 9 9 13 7 7 7 8 8 14 6 6 6 11 11 18 7 7 7 10 10 20 6 6 6 22 22 23 2 2 4 3 3 5 1 2 3 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 14 14 14 7 25 26 8 10 12 10 12 12 9 11 15 11 15 15 9 13 16 13 16 16 8 14 17 14 17 17 11 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 4 8 8 5 9 9 96.2175 109.0992 109.1577 99.4311 102.0867 110.1714 109.9012 115.4568 117.4041 101.8919 102.6612 109.3332 109.6535 114.422 117.1015 102.0242 114.2362 107.3045 113.1966 111.4953 108.3917 102.2521 111.9959 111.128 114.9716 109.9604 106.5939 102.6585 112.8211 109.2935 112.5608 111.3461 108.1093 101.7791 109.9932 112.5601 111.1527 112.8299 108.4359 110.1971 110.6105 110.6404 108.3865 108.8204 108.1169 121.6449 111.263 127.0688 121.8298 112.2404 125.8787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 6 6 6 25 25 26 26 1 1 1 10 10 10 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 10 10 10 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 6 6 6 13 13 13 16 16 16 6 6 9 9 16 16 7 7 8 8 17 17 6 6 6 18 18 18 19 19 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 7 7 7 13 13 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 8 10 12 9 11 15 4 8 5 9 9 13 16 9 13 16 9 13 16 11 18 19 11 18 19 11 18 19 22 23 24 22 23 24 22 23 24 8 14 17 8 14 17 8 14 17 10 20 21 10 20 21 10 20 21 7 14 17 7 14 17 7 14 17 2 4 2 4 2 4 3 5 3 5 3 5 7 20 21 7 20 21 7 20 -58.1964 54.662 -179.879 57.613 -55.939 179.0564 -0.8072 -179.1681 0.4025 -177.1437 37.4403 159.9563 -79.8672 -69.171 53.3451 173.5216 155.2293 -82.2547 37.9218 -33.128 -154.5359 85.1593 71.6896 -49.7183 -170.0232 -153.6747 84.9174 -35.3874 -63.8947 55.9351 175.7151 -175.5007 -55.671 64.1091 52.3194 172.1492 -68.0708 -33.2513 90.366 -150.5364 74.9922 -161.3905 -42.2929 -151.1035 -27.4862 91.6114 35.2172 -82.6956 156.2693 -72.5107 169.5765 48.5414 154.9615 37.0487 -83.9864 -2.7085 -124.3045 115.41 -125.9315 112.4725 -7.8129 111.5426 -10.0534 -130.3389 80.6012 -97.6501 -163.2012 18.5476 -38.9658 142.783 -149.0417 33.5314 -32.8999 149.6731 89.2216 -88.2053 -1.0776 115.9989 -121.9416 120.5079 -122.4155 -0.3561 -117.9083 -0.8317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275640 0.000000 4.156774 4.555233 0.000000 4.446923 2.279519 3.669672 0.000000 3.190858 5.690406 2.279390 5.027317 0.000000 1.450707 2.938804 4.250127 3.493959 4.054456 0.000000 1.449790 4.535195 3.688266 3.947233 2.763586 2.174681 0.000000 2.298818 2.347742 2.912255 2.415808 3.432333 1.540036 2.388156 0.000000 2.317141 3.716089 2.349208 2.824680 2.417446 2.386446 1.533491 1.536173 0.000000 2.292139 3.491695 5.175216 3.582660 4.934472 1.536579 2.377612 2.563830 2.948796 0.000000 2.297650 4.529195 4.851073 3.887010 4.255878 2.386463 1.527147 2.978506 2.509397 1.530208 0.000000 2.456321 3.042634 5.229583 4.439648 5.105489 1.512905 3.591564 2.573372 3.763837 2.565675 3.750953 0.000000 3.650207 1.355463 3.537109 1.222108 4.670860 2.537900 3.534400 1.497054 2.525996 3.002221 3.632481 3.293383 0.000000 3.035878 4.645347 1.355369 3.844453 1.222008 3.471490 2.485699 2.494745 1.498951 4.336534 3.822015 4.608836 3.555914 0.000000 2.115592 5.595193 3.991513 4.858757 2.507089 3.188964 1.092885 3.367143 2.244861 3.342046 2.207276 4.506996 4.547932 2.672597 0.000000 2.715766 2.595327 2.636953 3.089016 3.319869 2.185236 3.096816 1.098027 2.177745 3.512066 3.957748 2.715897 2.109544 2.474991 3.922442 0.000000 3.260573 3.966896 2.602429 2.422851 3.073980 3.164841 2.174934 2.245318 1.095263 3.308139 2.675779 4.587586 2.629918 2.102611 2.742556 2.995256 0.000000 3.267962 3.044826 5.438991 3.052173 5.603803 2.217793 3.176931 2.811386 3.353651 1.093419 2.200182 3.054707 2.659924 4.819666 4.175953 3.810898 3.446236 0.000000 2.718339 4.239896 6.163973 4.619128 5.693688 2.184876 3.093426 3.513243 3.938208 1.096640 2.153679 2.704438 3.984263 5.244358 3.898587 4.342990 4.357494 1.767996 0.000000 2.733817 5.497057 5.765319 4.965404 4.826562 3.115908 2.170551 3.967889 3.463851 2.157966 1.095895 4.286400 4.692677 4.621863 2.443446 4.877914 3.663070 2.911906 2.251855 0.000000 3.262610 4.700626 4.921770 3.564896 4.631765 3.169237 2.200584 3.366968 2.712878 2.203086 1.093903 4.575027 3.666618 4.057115 2.747405 4.416694 2.415715 2.386216 2.922983 1.775255 0.000000 2.670058 4.065715 6.091949 5.384580 5.623542 2.156398 3.938914 3.502353 4.472070 2.833273 3.966327 1.095946 4.295435 5.310480 4.722117 3.692744 5.314299 3.483732 2.545317 4.227074 4.911635 0.000000 2.769926 3.325570 4.982560 4.829310 4.894469 2.162135 3.997404 2.763549 3.975717 3.510957 4.504296 1.095480 3.625577 4.480911 4.814635 2.453542 4.910964 4.016613 3.739046 5.074769 5.330616 1.750777 0.000000 3.411529 2.526704 5.732618 4.295596 5.949696 2.177611 4.350225 2.965399 4.332939 2.855792 4.259565 1.092951 3.172617 5.293193 5.351189 3.159317 4.994999 2.959551 2.977981 4.857412 4.926159 1.770764 1.778755 0.000000 5.192966 0.980999 5.185839 2.412103 6.516371 3.833550 5.337958 3.225559 4.464092 4.148152 5.179039 3.918402 1.947589 5.411573 6.398169 3.502143 4.525944 3.485063 4.866334 6.148903 5.194955 4.888022 4.240631 3.244494 0.000000 4.825730 5.399108 0.980907 4.608586 2.411965 5.065958 4.426518 3.795165 3.227097 6.070884 5.697319 5.950695 4.466627 1.947421 4.563975 3.352447 3.505496 6.390880 7.023539 6.549725 5.800584 6.778734 5.571753 6.504589 6.024692 0.000000 0.9006472 0.7031737 0.5318099 -10.04486 -10.03580 -9.96323 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13241 0.85927 0.94607 0.93944 1.08792 1.21359 1.11475 0.26951 0.38990 0.30969 1.13229 0.85941 0.95132 0.87060 1.09054 1.17003 1.21904 0.29393 0.38214 0.42788 1.13228 0.85942 0.95115 0.87051 1.14802 1.10115 1.23045 0.34702 0.29783 0.45885 1.13248 0.85919 0.97521 0.83753 1.21215 1.12646 1.06096 0.41320 0.34991 0.24054 1.13248 0.85919 0.97584 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-74.6045 -82.3787 -82.7810 -4.3960 1.0308 9.8896 5.3169 -2.4573 -2.8596 -4.3960 1.0308 9.8896 -3.7221 -17.4159 -3.7652 -8.5211 -48.5352 0.6643 12.2936 3.4694 -5.3546 11.0080 -1306.9367 -979.0762 -521.4476 -38.6372 -27.0938 53.0926 42.8793 -10.0198 -1.9699 -292.6788 -318.4027 -277.3814 26.1505 -5.8321 -17.1197 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 0 188.09329999999994 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.510929 0.000000 4.038542 4.259421 0.000000 4.489764 2.318685 4.101587 0.000000 3.691086 5.884392 2.318791 5.154757 0.000000 1.499049 3.216186 4.163738 3.468099 4.510496 0.000000 1.493605 4.735534 3.732941 3.966357 2.952256 2.227776 0.000000 2.360830 2.403904 2.818664 2.476238 3.739482 1.594665 2.431448 0.000000 2.371737 3.781408 2.425989 2.939480 2.468404 2.454483 1.560108 1.563022 0.000000 2.378912 3.846958 5.181177 3.378871 5.201791 1.559770 2.420950 2.582478 2.983625 0.000000 2.377248 4.843332 4.957189 3.768866 4.352400 2.442948 1.550823 3.022443 2.542923 1.569199 0.000000 2.474694 3.368468 5.031288 4.442852 5.671011 1.518806 3.639100 2.632835 3.826950 2.630660 3.825822 0.000000 3.736486 1.401289 3.548199 1.253075 4.825142 2.607748 3.595703 1.510086 2.565693 3.028788 3.692494 3.389632 0.000000 3.175388 4.645091 1.402342 4.046271 1.249685 3.630684 2.552536 2.598842 1.518755 4.431657 3.878093 4.777073 3.621791 0.000000 2.125911 5.756318 4.021571 4.906460 2.571803 3.233366 1.097112 3.391687 2.247874 3.413749 2.271329 4.534706 4.599643 2.674813 0.000000 2.728427 2.504322 2.427954 3.252987 3.782574 2.190853 3.130446 1.101064 2.217342 3.512502 3.993291 2.709597 2.131175 2.639557 3.928419 0.000000 3.313387 3.933940 2.893892 2.430711 2.946178 3.175299 2.215775 2.203398 1.108569 3.261741 2.669229 4.598785 2.564994 2.120659 2.819443 3.002645 0.000000 3.341943 3.391998 5.430633 2.717509 5.743133 2.232334 3.200415 2.777257 3.342730 1.102787 2.237495 3.134639 2.624820 4.847014 4.230741 3.767730 3.328850 0.000000 2.825425 4.600757 6.153229 4.379840 6.061914 2.187564 3.170247 3.534298 3.994333 1.102711 2.222177 2.737540 3.994541 5.378233 4.020807 4.337775 4.335856 1.785521 0.000000 2.810334 5.849975 5.861328 4.839201 4.940942 3.174043 2.188332 4.021380 3.498437 2.219352 1.102213 4.367424 4.762720 4.681046 2.510902 4.918754 3.672299 2.988048 2.368372 0.000000 3.343305 4.991243 5.104968 3.424818 4.530067 3.234091 2.221605 3.399836 2.731082 2.241310 1.103398 4.663696 3.717061 4.056416 2.811416 4.451253 2.388189 2.420423 2.987615 1.789297 0.000000 2.758812 4.381474 5.961834 5.302758 6.306404 2.163899 4.021049 3.578211 4.566182 2.844228 4.019360 1.103712 4.356511 5.549125 4.810922 3.740621 5.336285 3.494427 2.514900 4.292750 4.965928 0.000000 2.701061 3.641487 4.721474 4.971942 5.505004 2.169150 3.994058 2.860972 4.030046 3.565244 4.542866 1.103737 3.795097 4.649272 4.759149 2.502109 4.940714 4.105511 3.757790 5.097923 5.395640 1.790230 0.000000 3.438376 2.788380 5.438626 4.206277 6.387292 2.169209 4.396216 2.926667 4.338852 2.968094 4.375975 1.103316 3.176279 5.366027 5.385267 3.019063 4.940972 3.088990 3.087356 5.008929 5.051165 1.794765 1.786866 0.000000 5.406469 0.996151 4.964848 2.388002 6.637905 4.066637 5.505573 3.269660 4.510492 4.442118 5.442150 4.223176 1.967082 5.396711 6.536055 3.457474 4.458042 3.773954 5.169814 6.454199 5.435317 5.170229 4.572569 3.506200 0.000000 4.771229 5.169523 0.995705 5.037718 2.391267 5.064515 4.467463 3.791935 3.287873 6.111831 5.785580 5.873040 4.527137 1.968362 4.561493 3.311407 3.718887 6.406479 7.061338 6.626105 5.927628 6.773199 5.451806 6.324808 5.849725 0.000000 0.8513917 0.6619451 0.5101191 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= 164 164 164 164 164 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5601 LenP2D= 19484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.042403365167 -725.154398730797 -0.111995365630 -725.240670230704 -0.086271499907 -724.635379520385 0.605290710319 -725.340646326822 -0.705266806437 -725.384938243595 -0.044291916773 -725.395496101766 -0.010557858171 -725.395740693504 -0.000244591738 -725.395750297966 -0.000009604461 -725.395752614199 -0.000002316233 -725.395807333614 -0.000054719416 -725.395807616494 -0.000000282880 -725.395807485413 0.000000131081 -725.395807660241 -0.000000174828 -725.395807666019 -0.000000005777 -725.395807666138 -0.000000000119 -725.395807666174 -0.000000000037 -725.395807666191 -0.000000000017 -725.395807666 18 7.232596212111e+02 -3.706662998943e+03 1.254719437062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 983040000 MDV= 891401528 LenX= 891401528 LenY= 891374191 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.88291342e-01 -7.11990997e-01 8.18649240e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015378934 0.025108323 -0.032181973 -0.020773880 -0.002590621 -0.022137839 -0.003306485 -0.031134927 -0.001296668 0.001145254 -0.023153817 0.039593608 0.034581450 0.025162367 -0.014068341 -0.027392452 0.004657524 -0.017680964 0.006645242 0.007589119 0.015046930 -0.001826055 -0.012940597 0.009977779 0.014840848 0.006356807 0.008844138 -0.013346839 -0.006674416 0.007708565 0.001324546 0.004564121 0.019018583 0.002653526 0.007180366 -0.007261263 0.017389940 0.017265802 -0.014156980 -0.021536810 0.004127788 0.013435039 0.003942119 -0.000889793 -0.005363997 -0.002737341 0.002187700 -0.005478739 -0.006498264 -0.008915025 0.002536817 -0.004512900 -0.005321399 0.002258851 -0.004101513 -0.000099738 -0.006290120 0.003512298 0.003927993 0.002566006 0.001142585 -0.002731435 0.006135188 -0.001632690 0.006356043 0.001777711 0.002472498 -0.004131382 -0.004720346 -0.002151516 -0.004568015 0.002007763 -0.005947164 -0.009394501 0.005258300 0.010734669 -0.001938287 -0.005528047 0.039593608 0.012927597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.416608492124 -725.416658395256 -0.000049903132 -725.416657636765 0.000000758490 -725.416658734851 -0.000001098086 -725.416658802418 -0.000000067567 -725.416658831525 -0.000000029107 -725.416658832175 -0.000000000650 -725.416658832232 -0.000000000057 -725.416658832250 -0.000000000018 -725.416658832 9 7.221637349577e+02 -3.659801173730e+03 1.231949531432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 983040000 MDV= 891401528 LenX= 891401528 LenY= 891374191 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.823634 -18.819565 -18.779901 -18.774513 -18.768951 -10.049611 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-0.04018 -0.19029 -0.15729 -0.02085 0.38263 0.06041 0.06944 -0.00734 0.02857 -0.05415 0.00201 0.03341 -0.06830 0.01022 0.00047 0.01908 -0.01269 -0.00521 -0.00298 -0.00198 0.00498 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13253 0.85918 0.95373 0.94871 1.06492 1.21203 1.09299 0.27831 0.40920 0.32080 1.13238 0.85934 0.95526 0.89081 1.13170 1.12347 1.18691 0.36629 0.35068 0.41101 1.13237 0.85937 0.95420 0.88882 1.13698 1.11724 1.19028 0.35671 0.35391 0.42940 1.13254 0.85915 0.97671 0.85279 1.15981 1.15769 1.05753 0.41521 0.40063 0.22577 1.13254 0.85914 0.97809 0.85334 1.11844 1.16098 1.09459 0.25914 0.37666 0.39456 1.17458 0.81378 0.74675 0.48701 0.79252 0.76893 0.91017 -0.04839 -0.01689 -0.01540 1.17450 0.81393 0.74557 0.59378 0.92630 0.86868 0.73432 0.18718 0.11709 0.03836 1.17430 0.81396 0.72649 0.62857 0.85167 0.86435 0.92575 0.06315 0.04367 0.17423 1.17428 0.81399 0.72645 0.60250 0.84012 0.89015 0.91899 0.02954 0.06094 0.13489 1.17429 0.81417 0.72390 0.64457 0.88800 0.92281 0.85249 0.15578 0.22429 0.11608 1.17430 0.81420 0.72693 0.61705 0.83122 0.93220 0.89663 0.07906 0.23313 0.13987 1.17418 0.81428 0.72473 0.71594 0.91503 0.93696 0.88437 0.21728 0.22187 0.17035 1.17469 0.81386 0.81120 0.25935 0.77510 0.81484 0.83103 0.15178 0.15235 0.08363 1.17469 0.81382 0.81163 0.24318 0.92001 0.76437 0.73349 0.12926 0.11161 0.15829 0.51471 0.19934 0.50778 0.17135 0.50263 0.20461 0.51424 0.25264 0.51443 0.24524 0.51453 0.24592 0.51287 0.26176 0.50824 0.26434 0.50840 0.25913 0.50728 0.25635 0.47257 0.14789 0.47146 0.14260 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 O O O O O C C C C C C C C C H H H H H H H H H H H H -0.272393 -0.407842 -0.419285 -0.237828 -0.227472 0.386928 -0.199710 -0.266122 -0.191839 -0.516372 -0.444599 -0.774980 0.132171 0.139648 0.285950 0.320878 0.292767 0.233120 0.240327 0.239550 0.225374 0.227412 0.232465 0.236369 0.379540 0.385945 0.00000 -8.92825524e-01 -5.54121297e-01 -1.31989208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2693 -1.4084 -0.3355 2.6919 -79.3368 -79.7202 -83.8677 -4.6887 -1.1035 7.0688 1.6381 1.2547 -2.8928 -4.6887 -1.1035 7.0688 -19.9065 -26.2444 -12.4198 -5.8269 -40.6972 -17.8631 16.8017 7.1644 -0.6844 6.9595 -1481.4895 -974.3685 -564.6396 -41.9334 -84.5241 63.6023 10.8701 -20.1114 -13.3076 -304.9614 -328.9741 -294.7311 13.5339 -9.9781 -25.3703 0 -725.4166588 7.465E-9 2.312E-5 1.2179054,0.9328319,-2.1507373,-3.4859681,-0.8204058,5.2555084 C01 [X(C9H12O5)] -0.8928255 -0.5541213 -0.1319892 @ -0.000014225 0.000001231 -0.000044231 0.000008649 0.000002564 -0.000007584 -0.000001542 -0.000015144 -0.000005963 0.000005387 0.000007957 -0.000013284 -0.000043051 -0.000028477 -0.000010030 0.000017576 0.000025861 0.000034172 0.000043066 -0.000008929 0.000029562 0.000027451 0.000038240 -0.000017183 -0.000085732 -0.000041624 0.000019324 -0.000009390 -0.000041181 -0.000001283 -0.000014500 0.000038806 0.000010956 -0.000007954 0.000000270 -0.000010337 -0.000017850 -0.000021050 0.000030577 0.000089161 0.000060522 -0.000002221 -0.000009700 0.000007212 -0.000010389 -0.000008793 -0.000008146 0.000000299 0.000015052 0.000005870 -0.000004003 -0.000004013 0.000005100 0.000009804 0.000012972 0.000005950 -0.000010412 -0.000008634 -0.000002043 0.000013246 0.000002025 -0.000014504 -0.000011230 -0.000004605 -0.000005052 0.000001800 0.000001859 0.000001229 0.000002634 -0.000001867 -0.000007126 0.000003116 0.000000854 -0.000003046 0.000003497 0.000007806 -0.000004489 -0.000010838 188.09329999999994 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000171341 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22402.inp" -scrdir="/scratch/" chk=000171341-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 000171341 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000332 0.000095 0.037716 0.013795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.555837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.2712668529 164 384 164 53 53 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 26 26 26 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 0 188.09329999999994 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.510929 0.000000 4.038541 4.259421 0.000000 4.489764 2.318685 4.101587 0.000000 3.691085 5.884392 2.318790 5.154757 0.000000 1.499049 3.216186 4.163738 3.468100 4.510496 0.000000 1.493605 4.735534 3.732940 3.966357 2.952256 2.227775 0.000000 2.360830 2.403904 2.818664 2.476238 3.739482 1.594665 2.431447 0.000000 2.371737 3.781408 2.425989 2.939480 2.468404 2.454483 1.560108 1.563022 0.000000 2.378912 3.846958 5.181177 3.378871 5.201790 1.559770 2.420950 2.582478 2.983625 0.000000 2.377248 4.843333 4.957188 3.768866 4.352399 2.442948 1.550822 3.022443 2.542924 1.569200 0.000000 2.474695 3.368468 5.031288 4.442852 5.671011 1.518807 3.639100 2.632835 3.826950 2.630660 3.825823 0.000000 3.736486 1.401289 3.548199 1.253075 4.825141 2.607749 3.595703 1.510086 2.565693 3.028788 3.692495 3.389631 0.000000 3.175388 4.645092 1.402342 4.046272 1.249684 3.630685 2.552536 2.598843 1.518755 4.431657 3.878093 4.777074 3.621791 0.000000 2.125911 5.756319 4.021571 4.906460 2.571803 3.233366 1.097112 3.391687 2.247874 3.413749 2.271329 4.534706 4.599643 2.674813 0.000000 2.728427 2.504322 2.427954 3.252987 3.782574 2.190853 3.130446 1.101064 2.217342 3.512502 3.993291 2.709597 2.131174 2.639558 3.928420 0.000000 3.313386 3.933941 2.893891 2.430712 2.946177 3.175299 2.215774 2.203398 1.108569 3.261741 2.669229 4.598785 2.564994 2.120659 2.819443 3.002645 0.000000 3.341943 3.391998 5.430633 2.717509 5.743132 2.232334 3.200414 2.777257 3.342730 1.102787 2.237495 3.134639 2.624820 4.847014 4.230740 3.767729 3.328850 0.000000 2.825425 4.600757 6.153229 4.379840 6.061914 2.187564 3.170248 3.534298 3.994333 1.102711 2.222177 2.737540 3.994542 5.378233 4.020807 4.337775 4.335856 1.785521 0.000000 2.810334 5.849975 5.861327 4.839202 4.940942 3.174043 2.188332 4.021380 3.498438 2.219352 1.102213 4.367424 4.762721 4.681046 2.510902 4.918754 3.672299 2.988048 2.368372 0.000000 3.343306 4.991243 5.104968 3.424818 4.530067 3.234091 2.221606 3.399836 2.731082 2.241310 1.103399 4.663697 3.717062 4.056417 2.811417 4.451253 2.388190 2.420422 2.987615 1.789297 0.000000 2.758812 4.381474 5.961834 5.302758 6.306403 2.163899 4.021050 3.578210 4.566182 2.844228 4.019360 1.103712 4.356511 5.549126 4.810922 3.740621 5.336286 3.494427 2.514901 4.292750 4.965928 0.000000 2.701060 3.641487 4.721474 4.971941 5.505004 2.169149 3.994057 2.860972 4.030045 3.565244 4.542865 1.103736 3.795097 4.649272 4.759149 2.502109 4.940714 4.105510 3.757790 5.097922 5.395640 1.790230 0.000000 3.438375 2.788380 5.438625 4.206276 6.387291 2.169209 4.396216 2.926666 4.338852 2.968094 4.375974 1.103315 3.176279 5.366027 5.385267 3.019062 4.940971 3.088989 3.087357 5.008929 5.051165 1.794764 1.786865 0.000000 5.406469 0.996150 4.964847 2.388001 6.637904 4.066638 5.505572 3.269660 4.510491 4.442118 5.442150 4.223175 1.967082 5.396712 6.536055 3.457474 4.458042 3.773954 5.169815 6.454199 5.435316 5.170229 4.572569 3.506201 0.000000 4.771229 5.169523 0.995706 5.037718 2.391267 5.064515 4.467463 3.791936 3.287874 6.111831 5.785581 5.873041 4.527137 1.968362 4.561493 3.311407 3.718887 6.406479 7.061338 6.626106 5.927629 6.773199 5.451806 6.324808 5.849725 0.000000 C9H12O5 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 0 188.09329999999994 AuxInfo=1/0/N:12,11,10,7,9,8,14,13,6,3,5,2,4,1/CRV:7.3,8.3,11.1,13.1/rA:26OOOO1O1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s6;s7s10;s6;s2s4s8;s3s5s9;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8513917 0.6619451 0.5101191 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= 5886 NPrTT= 30220 LenC2= 5601 LenP2D= 19484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.073226632768 -725.175316334698 -0.102089701930 -725.231585515252 -0.056269180554 -724.677620692118 0.553964823134 -725.375194681525 -0.697573989407 -725.399882054586 -0.024687373061 -725.416150026375 -0.016267971789 -725.416586836411 -0.000436810036 -725.416598108244 -0.000011271834 -725.416689620625 -0.000091512381 -725.416689353599 0.000000267026 -725.416689828424 -0.000000474825 -725.416689972812 -0.000000144387 -725.416689987076 -0.000000014265 -725.416689987546 -0.000000000470 -725.416689987614 -0.000000000067 -725.416689987638 -0.000000000025 -725.416689987644 -0.000000000005 -725.416689988 18 7.221636937275e+02 -3.659801215574e+03 1.231949565006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 1.17D+02 3.35D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 5.84D+01 2.24D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 1.93D-01 7.88D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 1.69D-04 1.07D-03. 54 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.83D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 1.85D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 9.14D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.991 -5.881 106.812 -2.569 4.586 95.246 179.823 -27.466 182.747 -8.139 3.732 182.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1300.900S 2017-09-24T20:46:31.000+02:00 -18.82364 -18.81957 -18.77990 -18.77451 -18.76895 -10.04961 -10.04575 -9.97425 -9.95760 -9.93642 -9.93622 -9.90544 -9.90535 -9.89330 -1.02964 -1.02519 -0.95634 -0.94860 -0.94450 -0.75906 -0.72088 -0.70629 -0.65167 -0.61223 -0.58623 -0.55164 -0.51972 -0.50919 -0.47929 -0.46263 -0.44253 -0.43064 -0.42501 -0.41557 -0.40439 -0.39558 -0.38450 -0.37246 -0.36612 -0.35566 -0.34692 -0.33972 -0.33357 -0.31866 -0.31419 -0.30675 -0.29011 -0.28653 -0.28471 -0.28294 -0.24815 -0.24012 -0.21840 -0.06968 -0.05737 0.02403 0.02907 0.05053 0.06379 0.08337 0.10259 0.10374 0.10993 0.11856 0.12638 0.12667 0.13989 0.14655 0.14982 0.15952 0.16873 0.17406 0.18078 0.19332 0.20712 0.21357 0.22089 0.22955 0.24177 0.25470 0.25907 0.27322 0.28117 0.28675 0.30490 0.31713 0.32990 0.33654 0.34247 0.35520 0.35985 0.36643 0.39312 0.39935 0.42135 0.42940 0.43992 0.44576 0.45296 0.47293 0.48240 0.48845 0.49765 0.51955 0.52625 0.54123 0.54856 0.58561 0.59885 0.62648 0.65569 0.67465 0.70027 0.73177 0.74113 0.74759 0.75617 0.80427 0.80879 0.82558 0.83651 0.85820 0.87258 0.89536 0.90206 0.90425 0.95502 0.99555 0.99812 1.01432 1.04631 1.06740 1.07938 1.08512 1.11650 1.14147 1.14822 1.18054 1.20108 1.23658 1.24503 1.28600 1.32880 1.48888 1.51226 1.57427 1.60957 1.70282 1.73374 1.76539 22.33974 22.42631 22.51025 22.57332 22.60205 22.64343 22.65662 22.67497 22.68066 41.44017 41.45641 41.52551 41.53872 41.55671 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 O O O O O C C C C C C C C C H H H H H H H H H H H H -0.272412 -0.407822 -0.419265 -0.237791 -0.227479 0.387158 -0.199877 -0.266205 -0.191684 -0.516699 -0.444381 -0.774965 0.132051 0.139617 0.285943 0.320947 0.292699 0.233195 0.240398 0.239527 0.225349 0.227395 0.232446 0.236362 0.379550 0.385943 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 O O C C C C C C C C C -0.272412 -0.028272 -0.033322 -0.237791 -0.227479 0.387158 0.086067 0.054742 0.101014 -0.043106 0.020496 -0.078762 0.132051 0.139617 0.00000 -8.84917594e-01 5.80047285e-01 4.43998092e-02 1.12990741e+02 -5.88053083e+00 1.06812053e+02 -2.56918303e+00 4.58562970e+00 9.52463641e+01 -8.1600 0.0006 0.0009 0.0010 10.3078 11.7623 31.6236 45.8137 60.0526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5901 45.7566 59.9945 124.0920 139.3891 170.7783 189.4400 225.4893 281.1846 308.6421 325.3304 348.1091 396.1976 470.4070 486.7318 526.1623 571.8132 576.6281 614.1941 621.3514 637.8527 673.5875 685.5979 759.4234 790.3678 808.9980 823.7528 872.4874 907.5776 915.8861 922.4684 960.8690 966.6024 1011.0964 1012.8718 1036.9565 1075.6519 1080.5521 1106.9228 1124.7784 1156.9805 1178.2633 1200.5237 1215.8549 1232.3594 1237.8162 1253.2321 1275.6278 1282.9972 1294.9821 1317.6597 1323.9614 1364.9189 1398.7704 1460.9247 1466.2519 1473.0156 1481.9086 1649.7603 1657.7601 2997.5594 2999.1482 3022.6523 3035.0188 3078.1101 3079.9235 3096.3502 3099.3814 3102.2293 3134.7460 3507.3349 3514.1040 7.5795 6.1441 7.9253 5.8437 5.0432 2.0656 1.4665 2.0053 5.0852 2.7711 3.7388 7.9361 3.8380 3.3320 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