Gaussian 09 GINC-KIMIK2123 CBGUSER 000090443 EM64L-G09RevD.01 16-Jun-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 260.15749999999986 0 1 AuxInfo=1/0/N:19,17,15,13,18,12,7,8,20,14,16,10,11,6,9,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;;s2s7s9;s1s9;s8;s8;s3s9;s11;s4s12;s14;s13;s15s17;s5s16s18;s6;s7;s7;s12;s13;s15;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7533.inp" -scrdir="/scratch/" chk=000090443.chk nprocshared=8 mem=31GB #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 000090443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 14 15 15 16 17 17 18 18 19 6 11 10 14 30 16 31 20 32 7 8 21 10 22 23 12 13 10 11 14 15 16 24 18 25 17 19 26 20 19 27 20 28 29 1.4361 1.3711 1.2252 1.3623 0.9725 1.3624 0.9726 1.3621 0.9729 1.5276 1.5142 1.1001 1.5065 1.0959 1.0957 1.3945 1.3944 1.4775 1.398 1.3971 1.3955 1.3947 1.087 1.3949 1.0866 1.3954 1.3953 1.0868 1.3949 1.3954 1.0871 1.3948 1.0866 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 16 20 1 1 1 7 7 8 6 6 6 10 10 22 6 6 12 10 10 11 2 2 7 1 1 9 8 8 16 8 8 18 3 3 9 11 11 19 4 4 12 14 14 19 13 13 20 15 15 17 5 5 16 1 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 30 31 32 7 8 21 8 21 21 10 22 23 22 23 23 12 13 13 11 14 14 7 9 9 9 15 15 16 24 24 18 25 25 9 17 17 19 26 26 12 20 20 19 27 27 20 28 28 17 29 29 16 18 18 112.9077 109.4717 109.0563 108.322 111.0123 108.4341 107.6364 111.1346 109.6378 108.8926 109.0575 110.3498 112.7627 108.8763 106.7848 108.8857 119.9564 119.9852 120.0584 119.139 120.4908 120.3383 122.517 121.4598 115.9448 123.4503 116.7305 119.805 119.971 120.3847 119.6404 119.9667 120.8965 119.1368 122.6944 117.723 119.5812 119.9306 120.5108 119.5553 119.4696 120.5295 120.0009 120.1891 120.8659 118.9433 120.0058 119.6375 120.3567 120.1353 119.9226 119.9421 120.548 119.4549 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 30 30 31 31 32 32 1 1 1 8 8 8 21 21 21 1 1 7 7 21 21 6 6 22 22 23 23 6 6 13 13 6 6 12 12 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 8 8 24 24 8 8 25 25 3 3 9 9 11 11 26 26 4 4 12 12 14 14 27 27 13 13 28 28 1 1 1 1 1 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 11 11 14 14 16 16 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 7 8 21 9 15 9 17 12 20 16 18 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 2 9 2 9 2 9 16 24 16 24 18 25 18 25 2 7 2 7 1 15 1 15 3 17 3 17 19 26 19 26 4 20 4 20 20 28 20 28 19 27 19 27 17 29 17 29 5 18 5 18 15 29 15 29 5 16 5 16 56.1074 178.4625 -63.885 -25.2624 156.1127 -179.8742 -0.3045 -0.0045 179.904 -0.0115 -179.9955 -58.951 -178.502 59.4915 -179.7247 60.7243 -61.2822 59.843 -59.708 178.2855 -63.302 116.708 58.9786 -121.0113 179.8505 -0.1395 -151.5787 31.5997 -31.1185 152.0599 86.2965 -90.5251 -179.9841 0.7342 0.0059 -179.2758 179.9836 -0.015 -0.0064 179.995 -179.3665 -2.5084 -1.4173 175.4408 -2.2534 176.3313 179.7943 -1.6211 2.2823 -177.2798 -179.7933 0.6447 -179.7731 -0.4281 1.5491 -179.1059 179.9114 0.0024 -0.8015 179.2895 -0.0013 179.9998 179.9973 -0.0015 -179.1823 0.3443 0.4013 179.9279 -0.511 179.4676 -179.8623 0.1163 0.0979 -179.9182 -179.994 -0.0101 -0.4689 179.5525 179.9954 0.0168 179.9937 0.0096 -0.0075 -179.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8994 LenP2D= 29430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.32D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00779 0.01140 0.01468 0.01626 0.01757 0.02031 0.02135 0.02140 0.02148 0.02149 0.02150 0.02154 0.02157 0.02157 0.02160 0.02162 0.02163 0.02163 0.02166 0.02171 0.02182 0.02190 0.02194 0.03331 0.04264 0.04363 0.05267 0.05949 0.08604 0.09217 0.10401 0.14807 0.15563 0.15819 0.15997 0.16000 0.16000 0.16009 0.16069 0.16137 0.16721 0.18184 0.20172 0.21032 0.22204 0.22721 0.23106 0.23609 0.23835 0.24656 0.24979 0.24990 0.24999 0.25479 0.26601 0.27429 0.29819 0.31401 0.32218 0.33609 0.34101 0.34164 0.34850 0.35155 0.35179 0.35197 0.35215 0.35245 0.35863 0.40621 0.42364 0.42690 0.42763 0.44437 0.45676 0.46016 0.46445 0.46458 0.46466 0.46726 0.47712 0.49810 0.51643 0.52487 0.52809 0.52930 0.53073 0.54919 0.92077 RFO step: Lambda=-2.96319639D-08. 1 2 0.00040430 0.00000009 0.00000012 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.83280 2.64260 2.38720 2.63397 1.87468 2.67304 1.86454 2.63932 1.87790 2.90669 2.85818 2.09766 2.90557 2.08423 2.09528 2.68132 2.67323 2.81296 2.71474 2.71035 2.66902 2.65128 2.07251 2.67114 2.07126 2.67310 2.65868 2.06517 2.68761 2.66728 2.07340 2.65795 2.06654 2.06937 2.02694 1.92117 1.95625 1.89851 1.89296 1.87525 1.86680 1.99336 1.91021 1.92060 1.95124 1.93216 1.90504 1.89490 1.90257 1.87622 2.09918 2.09922 2.08393 2.08623 2.15591 2.03852 2.09632 2.18590 2.00030 2.14522 2.00604 2.13191 2.08566 2.08662 2.11032 2.11011 2.09129 2.08178 2.06148 2.10539 2.11623 2.07866 2.07470 2.12960 2.18585 1.98321 2.11412 2.09177 2.09266 2.09875 2.08927 2.12185 2.07201 2.10867 2.08844 2.08594 2.09972 2.10029 2.08313 0.85889 3.02175 -1.19977 -0.31004 2.83783 -3.10566 0.02246 0.01745 -3.12166 -0.00086 -3.13231 -1.02174 -3.13684 1.08451 -3.11222 1.05588 -1.00596 1.00909 -1.10600 3.11535 -0.75109 2.43514 1.34930 -1.74765 -2.77760 0.40864 -2.52999 0.64860 -0.39345 2.78514 1.64550 -1.45909 -3.09596 0.08203 0.00138 -3.10382 3.08378 -0.05718 -0.01356 3.12867 3.09742 -0.08336 -0.12290 2.97950 -0.10422 3.03065 3.11089 -0.03742 0.09336 -3.03467 -3.12498 0.03018 -3.12946 -0.01003 0.01836 3.13778 -3.12734 0.01160 -0.02264 3.11629 0.01272 -3.14004 -3.12950 0.00092 -3.13214 0.01182 -0.00446 3.13951 0.00936 3.13324 -3.10934 0.01455 -0.00478 3.12676 3.13918 -0.01246 -0.01619 -3.14010 3.12302 -0.00089 3.13179 0.00025 0.00105 -3.13049 -0.00003 0.00005 0.00003 0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00003 0.00004 0.00001 0.00008 0.00000 0.00004 0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 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0.00002 0.00000 0.00001 -0.00001 2.83262 2.64276 2.38724 2.63402 1.87467 2.67317 1.86454 2.63931 1.87792 2.90673 2.85817 2.09768 2.90549 2.08422 2.09529 2.68136 2.67319 2.81287 2.71470 2.71034 2.66898 2.65125 2.07250 2.67112 2.07126 2.67308 2.65868 2.06517 2.68759 2.66729 2.07339 2.65796 2.06653 2.06935 2.02691 1.92113 1.95617 1.89845 1.89301 1.87520 1.86689 1.99335 1.91018 1.92055 1.95115 1.93219 1.90507 1.89490 1.90256 1.87626 2.09915 2.09924 2.08395 2.08622 2.15602 2.03843 2.09630 2.18587 2.00035 2.14520 2.00596 2.13201 2.08560 2.08663 2.11036 2.11013 2.09121 2.08184 2.06150 2.10535 2.11626 2.07864 2.07470 2.12962 2.18580 1.98320 2.11418 2.09180 2.09265 2.09873 2.08925 2.12185 2.07204 2.10862 2.08847 2.08597 2.09968 2.10034 2.08312 0.85888 3.02172 -1.19983 -0.31008 2.83772 -3.10600 0.02218 0.01681 -3.12225 -0.00089 -3.13236 -1.02183 -3.13689 1.08437 -3.11228 1.05585 -1.00607 1.00912 -1.10593 3.11533 -0.75151 2.43459 1.34890 -1.74819 -2.77808 0.40802 -2.52974 0.64884 -0.39322 2.78536 1.64578 -1.45883 -3.09602 0.08195 0.00146 -3.10376 3.08387 -0.05708 -0.01361 3.12863 3.09705 -0.08372 -0.12308 2.97934 -0.10399 3.03096 3.11094 -0.03731 0.09311 -3.03499 -3.12503 0.03006 -3.12942 -0.01002 0.01833 3.13772 -3.12735 0.01153 -0.02264 3.11625 0.01273 -3.14002 -3.12951 0.00093 -3.13217 0.01177 -0.00441 3.13953 0.00930 3.13323 -3.10937 0.01456 -0.00482 3.12674 3.13919 -0.01243 -0.01614 -3.14010 3.12309 -0.00086 3.13181 0.00025 0.00105 -3.13051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.002437 0.000404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.985793e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 14 15 15 16 17 17 18 18 19 6 11 10 14 30 16 31 20 32 7 8 21 10 22 23 12 13 10 11 14 15 16 24 18 25 17 19 26 20 19 27 20 28 29 1.4991 1.3984 1.2632 1.3938 0.992 1.4145 0.9867 1.3967 0.9937 1.5382 1.5125 1.11 1.5376 1.1029 1.1088 1.4189 1.4146 1.4886 1.4366 1.4343 1.4124 1.403 1.0967 1.4135 1.0961 1.4145 1.4069 1.0928 1.4222 1.4115 1.0972 1.4065 1.0936 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 16 20 1 1 1 7 7 8 6 6 6 10 10 22 6 6 12 10 10 11 2 2 7 1 1 9 8 8 16 8 8 18 3 3 9 11 11 19 4 4 12 14 14 19 13 13 20 15 15 17 5 5 16 1 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 30 31 32 7 8 21 8 21 21 10 22 23 22 23 23 12 13 13 11 14 14 7 9 9 9 15 15 16 24 24 18 25 25 9 17 17 19 26 26 12 20 20 19 27 27 20 28 28 17 29 29 16 18 18 116.135 110.075 112.0847 108.7766 108.4587 107.4437 106.96 114.2113 109.4468 110.042 111.7979 110.7047 109.1506 108.5695 109.0092 107.4994 120.2744 120.2764 119.4004 119.5324 123.5248 116.7985 120.1103 125.2431 114.6089 122.912 114.9376 122.1494 119.4997 119.5542 120.9125 120.9004 119.8222 119.2774 118.1141 120.6302 121.251 119.0987 118.8715 122.0171 125.2398 113.6297 121.1303 119.8497 119.9007 120.2495 119.7066 121.5728 118.7176 120.8178 119.6589 119.5156 120.3051 120.3376 119.3548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 30 30 31 31 32 32 1 1 1 8 8 8 21 21 21 1 1 7 7 21 21 6 6 22 22 23 23 6 6 13 13 6 6 12 12 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 8 8 24 24 8 8 25 25 3 3 9 9 11 11 26 26 4 4 12 12 14 14 27 27 13 13 28 1 1 1 1 1 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 11 11 14 14 16 16 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 7 8 21 9 15 9 17 12 20 16 18 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 2 9 2 9 2 9 16 24 16 24 18 25 18 25 2 7 2 7 1 15 1 15 3 17 3 17 19 26 19 26 4 20 4 20 20 28 20 28 19 27 19 27 17 29 17 29 5 18 5 18 15 29 15 29 5 16 5 49.2109 173.1335 -68.742 -17.7639 162.5955 -177.9411 1.2866 0.9996 -178.858 -0.0495 -179.4681 -58.5416 -179.7275 62.1379 -178.3169 60.4972 -57.6373 57.8168 -63.3692 178.4963 -43.0344 139.5235 77.3091 -100.133 -159.1448 23.4131 -144.958 37.1619 -22.5433 159.5767 94.2801 -83.5999 -177.3852 4.7 0.0793 -177.8356 176.6876 -3.2761 -0.7768 179.2595 177.4692 -4.7763 -7.0417 170.7128 -5.9716 173.6435 178.2408 -2.1442 5.3489 -173.8737 -179.0479 1.7294 -179.3047 -0.5748 1.0517 179.7816 -179.1832 0.6644 -1.2974 178.5502 0.7287 -179.9113 -179.3074 0.0526 -179.4585 0.6774 -0.2553 179.8806 0.5363 179.5217 -178.152 0.8334 -0.2739 179.1504 179.8619 -0.7138 -0.9278 -179.9147 178.9358 -0.051 179.4382 0.0141 0.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:19,17,15,13,18,12,7,8,20,14,16,10,11,6,9,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;;s2s7s9;s1s9;s8;s8;s3s9;s11;s4s12;s14;s13;s15s17;s5s16s18;s6;s7;s7;s12;s13;s15;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102474 0.000000 4.858211 2.604383 0.000000 5.199200 7.537042 9.341419 0.000000 6.270383 8.725381 10.626780 2.779268 0.000000 1.436135 3.587788 5.024650 4.900298 5.665076 0.000000 2.443211 2.398970 4.383460 5.247236 6.378269 1.527588 0.000000 2.393842 4.846826 6.510978 3.654966 4.150900 1.514181 2.508834 0.000000 2.438769 2.360819 2.421624 7.135429 8.357088 2.759271 2.529833 4.237459 0.000000 2.877343 1.225197 2.885873 6.654733 7.842946 2.471018 1.506507 3.824376 1.477461 0.000000 1.371114 3.600303 3.687523 6.461707 7.629894 2.339952 2.821029 3.644399 1.398019 2.479692 0.000000 2.989530 5.437744 7.161956 2.381395 3.663680 2.519184 3.056216 1.394541 4.896486 4.452258 4.266399 0.000000 3.449276 5.760469 7.434126 4.152096 3.655150 2.519453 3.590276 1.394429 5.239397 4.823514 4.641412 2.416030 0.000000 3.701139 2.830401 1.362341 8.478663 9.748594 4.135303 3.825300 5.625023 1.397148 2.495936 2.424801 6.277421 6.576695 0.000000 2.355558 4.773087 4.159037 7.310759 8.475452 3.586218 4.212149 4.725663 2.416881 3.762001 1.395503 5.274213 5.617847 2.797573 0.000000 4.279822 6.734200 8.549057 1.362387 2.394233 3.802462 4.357517 2.415240 6.285094 5.802562 5.602999 1.394745 2.789749 7.668081 6.522493 0.000000 4.161793 4.222878 2.360431 9.141757 10.417777 4.941388 4.938739 6.372427 2.413262 3.771031 2.792163 6.998690 7.289046 1.395358 2.418457 8.360389 0.000000 4.612748 6.997437 8.778394 3.663871 2.380983 3.802686 4.747408 2.415180 6.555828 6.092129 5.893621 2.789653 1.394850 7.915012 6.803422 2.415936 8.604988 0.000000 3.641274 5.020217 3.643498 8.623207 9.847181 4.723562 5.093554 5.997841 2.786773 4.263219 2.416069 6.572590 6.878912 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3.457867 3.772073 3.960303 2.793821 0.000000 3.990129 5.468128 7.374551 5.308887 4.599564 2.746069 3.639899 2.178218 5.376209 4.759552 5.046607 3.440740 1.096062 6.709877 6.144573 3.900238 7.568664 2.171330 7.319763 3.427317 2.419002 3.363809 4.316681 4.344898 0.000000 2.548745 5.855226 5.322513 6.707408 8.244184 4.008876 4.811397 4.798845 3.469521 4.688728 2.163261 4.889610 5.932491 3.928799 1.092841 6.067593 3.451681 6.953479 2.191807 7.016478 4.280801 5.854599 4.925615 4.310553 6.229683 0.000000 5.308979 5.116520 2.683181 10.203493 11.681987 6.179684 6.004962 7.583663 3.472857 4.750248 3.914127 8.036532 8.660185 2.179941 3.443433 9.422320 1.097194 9.973919 2.180912 10.319785 6.178948 6.869882 6.272367 7.434941 8.597933 4.360636 0.000000 5.767790 7.651144 9.706324 4.530680 2.648911 4.730471 5.560227 3.458487 7.577694 6.933647 7.052973 3.930606 2.193753 8.977344 8.036123 3.427324 9.769293 1.093567 9.345414 2.156927 4.764455 5.221610 5.863906 5.026990 2.522210 7.884498 10.839412 0.000000 4.537336 6.282591 4.607257 9.071422 10.687247 5.832229 6.193755 6.956932 3.956201 5.439760 3.424022 7.172808 8.088891 3.435222 2.168710 8.443215 2.171253 9.250335 1.095062 9.412887 5.939442 7.224058 6.352558 6.507898 8.209942 2.528342 2.503692 10.158354 0.000000 5.699484 3.690458 0.992039 10.471150 11.728055 6.059523 5.407208 7.544500 3.260911 3.898510 4.413225 8.173537 8.497618 1.968798 4.668708 9.568259 2.471706 9.858732 3.875522 10.343974 6.008045 6.002173 5.763515 7.704041 8.307020 5.748546 2.282387 10.654654 4.581979 0.000000 4.978398 7.882063 9.290842 0.986672 3.680731 5.069477 5.579842 4.007692 7.036027 6.869479 6.145486 2.605382 4.730543 8.289462 6.682487 2.005950 8.699387 4.433619 7.970462 3.234857 6.010523 5.998682 4.935066 2.480870 5.816404 6.284460 9.737055 5.367138 8.561280 10.097252 0.000000 6.611643 9.215599 11.086938 2.147300 0.993743 6.133891 6.827341 4.644987 8.780580 8.326150 7.981514 3.849319 4.395948 10.179074 8.717752 2.451056 10.769685 3.245479 10.101969 1.957473 6.737404 6.818342 6.529168 4.563174 5.365392 8.321159 11.860643 3.611293 10.771376 11.993790 3.106346 0.000000 0.8555638 0.1546733 0.1409682 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8931 LenP2D= 29131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.345331862136 -953.463960497487 -0.118628635350 -953.580812946301 -0.116852448814 -950.980692850999 2.600120095302 -953.381905417943 -2.401212566944 -953.679450412248 -0.297544994305 -953.693322282255 -0.013871870006 -953.695020672452 -0.001698390197 -953.695323526044 -0.000302853592 -953.695330352568 -0.000006826524 -953.695179900876 0.000150451692 -953.695179536984 0.000000363892 -953.695180541011 -0.000001004028 -953.695180594999 -0.000000053988 -953.695180652796 -0.000000057797 -953.695180657058 -0.000000004262 -953.695180657345 -0.000000000287 -953.695180657378 -0.000000000032 -953.695180657364 0.000000000013 -953.695180657 19 9.507503051233e+02 -5.173700955865e+03 1.797515463916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.50310059e-01 -1.06056063e+00 -6.51657984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003579826 -0.017911445 -0.008960146 0.019246777 0.055508397 -0.000339968 -0.007573584 0.028225881 0.000258537 -0.033924594 -0.003378331 -0.017682453 -0.024301469 -0.001742309 0.009469725 -0.032770094 0.020989996 0.002798303 0.004093023 -0.000997620 0.007768719 0.022094026 -0.001401049 0.004341033 -0.015926196 0.028722707 0.003136633 -0.006336824 -0.031826965 -0.002274567 0.013935931 -0.022984449 -0.004239804 0.000049774 0.000198805 0.001697034 -0.000973714 0.000110486 0.007211114 0.014877275 -0.017783158 0.000586527 -0.004402451 -0.017696757 -0.000761352 0.033648556 0.003081504 0.010085058 0.008414265 -0.012954067 -0.000254451 -0.002137359 0.000760132 0.008780945 0.001119592 -0.002877900 -0.001274885 0.003480254 0.000439396 0.008757775 0.002484527 0.002475026 0.006285038 -0.002836890 0.003789505 -0.000259036 -0.006183662 -0.001799913 -0.005912860 0.004676795 -0.000542158 -0.006188763 0.003952292 -0.000054251 0.004563669 -0.005411925 -0.002218656 0.000492839 0.007645281 0.001573764 0.000363240 -0.006244435 -0.000459768 0.001455748 0.002446268 -0.005139737 0.000165453 0.017146164 -0.002578144 -0.000088388 0.003999570 -0.000208402 -0.013907043 -0.010707348 -0.001320519 -0.016073676 0.055508397 0.012815920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.719542343355 -953.719628867085 -0.000086523730 -953.719627473702 0.000001393383 -953.719620116066 0.000007357636 -953.719619750139 0.000000365928 -953.719620413586 -0.000000663447 -953.719620516828 -0.000000103242 -953.719620539166 -0.000000022338 -953.719620541155 -0.000000001989 -953.719620541278 -0.000000000123 -953.719620541278 0.000000000000 -953.719620541302 -0.000000000024 -953.719620541 12 9.492853917872e+02 -5.121370840979e+03 1.772351531212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814493 -18.805179 -18.804951 -18.792399 -18.745522 -9.990919 -9.988296 -9.984945 -9.978849 -9.978705 -9.972879 -9.930478 -9.928857 -9.923461 -9.919721 -9.919686 -9.913637 -9.913262 -9.912014 -9.911806 -0.994920 -0.988475 -0.984070 -0.966038 -0.940523 -0.795792 -0.786658 -0.739461 -0.712845 -0.688040 -0.683354 -0.676706 -0.612230 -0.592724 -0.587728 -0.570737 -0.543059 -0.510542 -0.509276 -0.503835 -0.491776 -0.460023 -0.449642 -0.446171 -0.431547 -0.422786 -0.418647 -0.398096 -0.387346 -0.383815 -0.379835 -0.373246 -0.371955 -0.359303 -0.350293 -0.347341 -0.339370 -0.337175 -0.319773 -0.319166 -0.313179 -0.310332 -0.304348 -0.294333 -0.291520 -0.274040 -0.225640 -0.223275 -0.204024 -0.197175 -0.187664 -0.092731 -0.044624 -0.039003 -0.033699 -0.009879 0.005427 0.023255 0.048936 0.059597 0.082404 0.089054 0.092906 0.094757 0.105492 0.115527 0.122452 0.134370 0.140582 0.144813 0.152055 0.159969 0.162367 0.165277 0.178240 0.179382 0.182778 0.202263 0.211154 0.218867 0.225136 0.234436 0.245882 0.255797 0.257962 0.263456 0.267965 0.276186 0.285893 0.298048 0.307955 0.312109 0.319376 0.325518 0.328146 0.331656 0.334386 0.346784 0.349736 0.353697 0.360778 0.369947 0.372919 0.377207 0.381595 0.386289 0.396120 0.398080 0.402855 0.407361 0.410261 0.417521 0.422047 0.434460 0.441615 0.450729 0.460363 0.480028 0.484214 0.500489 0.507129 0.514206 0.517050 0.533314 0.543553 0.553954 0.570467 0.583000 0.587615 0.604343 0.616334 0.620513 0.638810 0.650255 0.670207 0.678958 0.699755 0.707243 0.713339 0.725861 0.729445 0.747770 0.761183 0.792341 0.800753 0.818356 0.835713 0.851293 0.860035 0.864877 0.872591 0.891712 0.918217 0.934010 0.941598 0.946654 0.953722 0.963678 0.975820 0.991701 1.023055 1.050651 1.065312 1.081393 1.098457 1.110385 1.119173 1.136201 1.147332 1.158023 1.168433 1.189742 1.226879 1.250394 1.296124 1.325547 1.374386 1.429625 1.451892 1.676297 1.693469 1.720721 1.745126 1.830489 22.245925 22.340396 22.504900 22.524140 22.561120 22.564995 22.571804 22.606329 22.638479 22.651248 22.658916 22.693579 22.697446 22.762695 22.773949 41.495962 41.504218 41.523414 41.555863 41.573708 29.117356 29.115582 29.116254 29.116906 29.116835 15.956110 15.956093 15.955178 15.958338 15.955561 15.955757 15.955948 15.952763 15.954191 15.954236 15.953583 15.954967 15.953839 15.954701 15.953966 2.503536 2.551138 2.500126 2.676545 2.644616 1.559788 1.622074 1.652989 1.682915 1.711201 1.810238 1.735039 1.665936 1.598476 1.622892 1.746305 1.727508 1.586589 1.368281 1.681630 1.729035 1.698063 1.414651 1.509058 1.515220 1.301088 1.518220 1.282189 1.289358 1.346082 1.453298 1.353547 1.594635 1.728184 2.215574 1.579010 1.733363 1.902755 1.801420 1.941386 2.085084 1.716871 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85928 0.94506 0.93078 1.01496 1.16329 1.24147 0.22332 0.35329 0.41971 1.13256 0.85911 0.98010 0.86461 1.30447 1.10580 0.94833 0.38888 0.25621 0.34207 1.13235 0.85935 0.95593 0.89839 1.00888 1.14503 1.29068 0.20662 0.37632 0.50547 1.13225 0.85954 0.93951 0.90221 1.16102 1.29213 1.01324 0.41917 0.51044 0.26153 1.13230 0.85945 0.94825 0.89942 1.03942 1.28859 1.12898 0.30458 0.50311 0.32319 1.17445 0.81390 0.74149 0.65440 0.87961 0.76035 0.90666 0.07262 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0.75981 0.51661 0.92280 0.93159 0.74102 -0.00794 0.08935 0.23083 1.17440 0.81400 0.77086 0.33015 0.76372 0.84193 0.94337 0.01042 0.18617 0.03236 0.51452 0.24303 0.50582 0.23224 0.50499 0.24524 0.51001 0.24051 0.51516 0.24771 0.51079 0.22895 0.51243 0.26362 0.51074 0.23548 0.51499 0.25147 0.48427 0.15748 0.47817 0.14668 0.47231 0.14261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.283527 -0.182148 -0.379020 -0.491065 -0.427289 -0.219870 -0.544811 0.570078 0.082224 0.111605 0.256673 -0.512585 -0.467979 0.187595 -0.414225 0.180994 -0.441830 -0.315609 -0.172624 0.132631 0.242451 0.261943 0.249767 0.249479 0.237129 0.260255 0.223947 0.253779 0.233547 0.358249 0.375151 0.385085 0.00000 7.64183428e-01 -1.44791827e+00 -9.76569323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9424 -3.6802 -2.4822 4.8454 -104.5362 -124.5225 -104.9043 -11.8079 4.2837 3.7693 6.7848 -13.2015 6.4167 -11.8079 4.2837 3.7693 251.7991 -56.2001 -19.0121 -18.4599 -51.3272 -54.4261 -42.4792 -0.8997 -17.9302 -17.5246 -6848.9729 -1182.4481 -480.5884 7.1330 151.3869 -159.5712 -138.8545 38.0200 -103.0073 -1549.2261 -1331.6735 -285.3984 5.1212 -29.8140 26.6759 0 -953.7196205 3.812E-9 2.189E-5 5.0443194,-9.81499,4.7706706,-8.77887,3.1848366,2.8023848 C01 [X(C15H12O5)] 0.7641834 -1.4479183 -0.9765693 @ -0.000075092 0.000007505 0.000011345 0.000013866 0.000021570 0.000012875 0.000029259 0.000007625 -0.000003277 -0.000024013 -0.000025809 -0.000045226 0.000015346 0.000002704 -0.000003260 0.000037535 -0.000027485 -0.000013525 0.000007642 0.000021270 -0.000004649 -0.000010829 0.000016121 0.000041228 -0.000010337 0.000030123 -0.000003602 -0.000035894 -0.000077476 0.000008152 0.000083076 0.000018994 -0.000004551 -0.000006169 -0.000016184 -0.000045601 -0.000001179 -0.000012078 -0.000012184 -0.000021006 -0.000036582 -0.000010445 -0.000014620 0.000010684 -0.000001890 0.000027312 0.000035209 0.000065756 -0.000003977 0.000026991 0.000005780 0.000000377 -0.000002682 -0.000003093 0.000000537 -0.000022221 -0.000006246 -0.000014699 0.000003653 0.000000597 -0.000003916 -0.000001974 0.000005127 0.000005770 -0.000004703 0.000004742 0.000004661 0.000001221 0.000003657 -0.000000074 0.000005977 0.000006838 0.000007661 -0.000005785 -0.000001031 -0.000000619 0.000000872 -0.000007280 -0.000005122 -0.000004199 -0.000004870 0.000007381 -0.000002516 0.000002020 -0.000004269 0.000004179 -0.000007117 -0.000012645 -0.000004982 0.000009007 0.000001845 0.000023899 0.000001961 0.000002190 0.000006077 -0.000001238 260.15749999999986 AuxInfo=1/0/N:19,17,15,13,18,12,7,8,20,14,16,10,11,6,9,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;;s2s7s9;s1s9;s8;s8;s3s9;s11;s4s12;s14;s13;s15s17;s5s16s18;s6;s7;s7;s12;s13;s15;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000090443 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:19,17,15,13,18,12,7,8,20,14,16,10,11,6,9,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;;s2s7s9;s1s9;s8;s8;s3s9;s11;s4s12;s14;s13;s15s17;s5s16s18;s6;s7;s7;s12;s13;s15;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12521.inp" -scrdir="/scratch/" chk=000090443-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 000090443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000037 0.062327 0.016082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.714314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.0143136409 224 528 224 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:19,17,15,13,18,12,7,8,20,14,16,10,11,6,9,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;;s2s7s9;s1s9;s8;s8;s3s9;s11;s4s12;s14;s13;s15s17;s5s16s18;s6;s7;s7;s12;s13;s15;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.194621 0.000000 4.911795 2.734770 0.000000 5.183411 8.024113 9.619700 0.000000 6.388199 8.846125 10.800407 2.695470 0.000000 1.499053 3.648361 5.144212 5.043420 5.745099 0.000000 2.464385 2.430781 4.435026 5.644193 6.490243 1.538154 0.000000 2.427776 4.922536 6.624705 3.771851 4.233678 1.512483 2.561577 0.000000 2.490459 2.445768 2.425687 7.321075 8.513069 2.869816 2.546776 4.329604 0.000000 2.935451 1.263249 2.915502 7.040012 7.994179 2.546849 1.537563 3.915029 1.488556 0.000000 1.398406 3.709803 3.716022 6.458732 7.772402 2.459568 2.842933 3.721824 1.436577 2.527386 0.000000 2.855206 5.717458 7.291891 2.501881 3.732055 2.542577 3.299380 1.418895 4.955485 4.667237 4.176246 0.000000 3.653983 5.658286 7.558592 4.213556 3.718866 2.538927 3.496147 1.414609 5.387165 4.822075 4.889257 2.446440 0.000000 3.755596 3.017197 1.393834 8.647140 9.932910 4.287079 3.900623 5.752769 1.434258 2.575107 2.445148 6.337896 6.789500 0.000000 2.369787 4.929339 4.230233 7.096499 8.586987 3.712892 4.242151 4.789823 2.493585 3.837094 1.412386 5.050563 5.951211 2.836423 0.000000 4.210498 6.971642 8.677839 1.414511 2.445008 3.825429 4.547793 2.437658 6.354137 5.991147 5.557161 1.402994 2.804224 7.740612 6.352789 0.000000 4.212271 4.426319 2.439835 9.137327 10.585377 5.108182 5.011158 6.494977 2.482558 3.863674 2.816991 6.947087 7.589741 1.414545 2.450779 8.333011 0.000000 4.807092 6.933432 8.915343 3.678960 2.431765 3.842933 4.705375 2.460254 6.710870 6.125068 6.127967 2.837203 1.413505 8.128452 7.107005 2.441780 8.890699 0.000000 3.667735 5.203465 3.723804 8.435775 9.973249 4.870856 5.137565 6.084855 2.861151 4.345141 2.430423 6.390243 7.223650 2.445540 1.406912 7.716908 1.411463 8.436093 0.000000 5.034874 7.513570 9.417460 2.374083 1.396670 4.348526 5.140553 2.837044 7.127308 6.626825 6.412007 2.460540 2.438605 8.549136 7.284220 1.422221 9.223600 1.406529 8.657484 0.000000 2.109532 3.728325 5.113821 5.888851 6.221764 1.110034 2.176004 2.161143 3.037302 2.772309 2.772140 3.432220 2.652089 4.329686 3.942834 4.584922 5.154131 4.056634 4.991292 4.848247 0.000000 3.434144 2.557336 5.010792 5.918827 6.383828 2.186767 1.102928 2.838966 3.445292 2.158852 3.883284 3.713888 3.372090 4.708858 5.292705 4.756873 5.923637 4.506216 6.154876 5.097600 2.543845 0.000000 2.715646 2.979496 4.836227 5.128636 6.341614 2.171235 1.108775 2.795436 2.992902 2.168885 3.145447 3.033620 3.915179 4.271287 4.428190 4.240373 5.287969 4.919325 5.340268 5.057030 3.089353 1.783613 0.000000 2.570365 5.580835 6.878316 2.790932 4.622422 2.746569 3.302042 2.179724 4.573833 4.478213 3.727339 1.096728 3.438633 5.866563 4.472516 2.179945 6.368411 3.933630 5.766651 3.457867 3.772073 3.960302 2.793821 0.000000 3.990129 5.468128 7.374552 5.308887 4.599565 2.746068 3.639899 2.178218 5.376209 4.759553 5.046607 3.440741 1.096063 6.709877 6.144573 3.900238 7.568663 2.171330 7.319764 3.427317 2.419002 3.363810 4.316681 4.344898 0.000000 2.548745 5.855226 5.322513 6.707407 8.244185 4.008876 4.811397 4.798845 3.469521 4.688728 2.163261 4.889610 5.932491 3.928799 1.092841 6.067593 3.451681 6.953479 2.191807 7.016478 4.280801 5.854598 4.925614 4.310552 6.229683 0.000000 5.308979 5.116521 2.683181 10.203493 11.681988 6.179684 6.004962 7.583664 3.472857 4.750248 3.914128 8.036532 8.660186 2.179941 3.443433 9.422320 1.097194 9.973919 2.180912 10.319785 6.178947 6.869881 6.272367 7.434941 8.597933 4.360636 0.000000 5.767790 7.651144 9.706324 4.530680 2.648910 4.730471 5.560227 3.458486 7.577694 6.933647 7.052972 3.930605 2.193752 8.977344 8.036123 3.427323 9.769293 1.093567 9.345414 2.156927 4.764455 5.221610 5.863905 5.026990 2.522210 7.884497 10.839412 0.000000 4.537336 6.282590 4.607256 9.071421 10.687248 5.832229 6.193755 6.956932 3.956201 5.439760 3.424022 7.172808 8.088891 3.435221 2.168710 8.443215 2.171253 9.250335 1.095061 9.412886 5.939441 7.224057 6.352557 6.507897 8.209941 2.528341 2.503691 10.158353 0.000000 5.699484 3.690458 0.992039 10.471150 11.728055 6.059523 5.407207 7.544499 3.260911 3.898509 4.413224 8.173537 8.497618 1.968798 4.668707 9.568259 2.471706 9.858732 3.875522 10.343973 6.008045 6.002172 5.763514 7.704041 8.307020 5.748545 2.282387 10.654653 4.581978 0.000000 4.978399 7.882063 9.290842 0.986672 3.680731 5.069477 5.579842 4.007692 7.036027 6.869479 6.145486 2.605382 4.730543 8.289462 6.682488 2.005950 8.699387 4.433620 7.970462 3.234857 6.010523 5.998682 4.935067 2.480870 5.816404 6.284460 9.737055 5.367137 8.561279 10.097251 0.000000 6.611644 9.215598 11.086938 2.147301 0.993743 6.133891 6.827342 4.644987 8.780580 8.326151 7.981514 3.849319 4.395947 10.179074 8.717752 2.451056 10.769685 3.245479 10.101970 1.957473 6.737404 6.818342 6.529168 4.563175 5.365393 8.321160 11.860643 3.611292 10.771376 11.993790 3.106347 0.000000 C15H12O5 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 0 260.15749999999986 AuxInfo=1/0/N:19,17,15,13,18,12,7,8,20,14,16,10,11,6,9,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:32OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s6;;s2s7s9;s1s9;s8;s8;s3s9;s11;s4s12;s14;s13;s15s17;s5s16s18;s6;s7;s7;s12;s13;s15;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8555638 0.1546733 0.1409682 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8931 LenP2D= 29131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 215 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.385256455343 -953.492751171914 -0.107494716571 -953.581568946692 -0.088817774778 -951.129909966163 2.451658980529 -953.417296017512 -2.287386051349 -953.699863358198 -0.282567340686 -953.716383672084 -0.016520313886 -953.719037514025 -0.002653841941 -953.719507362018 -0.000469847993 -953.719522223292 -0.000014861273 -953.719523799594 -0.000001576302 -953.719617351391 -0.000093551797 -953.719617340468 0.000000010923 -953.719617535864 -0.000000195396 -953.719617612831 -0.000000076967 -953.719617635274 -0.000000022444 -953.719617637000 -0.000000001726 -953.719617637085 -0.000000000085 -953.719617637109 -0.000000000024 -953.719617637 19 9.492855118395e+02 -5.121371171082e+03 1.772351727965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237436. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 5.71D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 1.44D+02 1.93D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 5.91D-01 8.76D-02. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 6.09D-04 2.59D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.03D-07 3.54D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 9.70D-12 3.59D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 2.39D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.047 5.012 172.098 1.108 7.278 111.507 476.243 -19.394 379.963 5.094 17.843 207.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2326.600S 2017-06-16T20:09:41.000+02:00 -18.81449 -18.80518 -18.80495 -18.79240 -18.74552 -9.99093 -9.98829 -9.98495 -9.97885 -9.97869 -9.97287 -9.93048 -9.92886 -9.92345 -9.91973 -9.91968 -9.91363 -9.91327 -9.91200 -9.91180 -0.99492 -0.98847 -0.98407 -0.96604 -0.94052 -0.79579 -0.78666 -0.73946 -0.71285 -0.68804 -0.68336 -0.67670 -0.61223 -0.59272 -0.58773 -0.57074 -0.54306 -0.51054 -0.50928 -0.50383 -0.49177 -0.46003 -0.44964 -0.44617 -0.43154 -0.42279 -0.41864 -0.39809 -0.38734 -0.38381 -0.37983 -0.37324 -0.37195 -0.35930 -0.35029 -0.34734 -0.33937 -0.33717 -0.31977 -0.31916 -0.31318 -0.31033 -0.30435 -0.29433 -0.29152 -0.27404 -0.22564 -0.22327 -0.20403 -0.19717 -0.18766 -0.09273 -0.04462 -0.03900 -0.03369 -0.00988 0.00543 0.02326 0.04894 0.05961 0.08240 0.08906 0.09291 0.09476 0.10550 0.11553 0.12245 0.13438 0.14058 0.14481 0.15206 0.15997 0.16236 0.16528 0.17825 0.17939 0.18279 0.20227 0.21116 0.21891 0.22515 0.23445 0.24588 0.25580 0.25797 0.26347 0.26796 0.27628 0.28593 0.29803 0.30797 0.31212 0.31938 0.32553 0.32813 0.33166 0.33442 0.34680 0.34973 0.35369 0.36075 0.36996 0.37294 0.37720 0.38158 0.38631 0.39614 0.39812 0.40283 0.40737 0.41027 0.41757 0.42205 0.43448 0.44162 0.45076 0.46037 0.48002 0.48423 0.50049 0.50709 0.51422 0.51704 0.53332 0.54356 0.55394 0.57049 0.58300 0.58761 0.60433 0.61632 0.62052 0.63882 0.65024 0.67020 0.67895 0.69975 0.70725 0.71333 0.72583 0.72946 0.74780 0.76120 0.79235 0.80077 0.81833 0.83572 0.85130 0.86005 0.86489 0.87259 0.89171 0.91821 0.93402 0.94159 0.94666 0.95374 0.96368 0.97583 0.99168 1.02304 1.05070 1.06532 1.08139 1.09849 1.11043 1.11921 1.13624 1.14732 1.15803 1.16845 1.18977 1.22688 1.25040 1.29614 1.32554 1.37437 1.42962 1.45189 1.67630 1.69345 1.72071 1.74511 1.83048 22.24593 22.34040 22.50490 22.52414 22.56112 22.56499 22.57181 22.60633 22.63847 22.65125 22.65892 22.69358 22.69745 22.76269 22.77396 41.49597 41.50422 41.52342 41.55586 41.57371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.283534 -0.182172 -0.379000 -0.491105 -0.427310 -0.219797 -0.544689 0.570172 0.082025 0.111723 0.256605 -0.512749 -0.467938 0.187534 -0.414182 0.181110 -0.441714 -0.315731 -0.172605 0.132680 0.242406 0.261905 0.249721 0.249498 0.237105 0.260257 0.223940 0.253811 0.233555 0.358250 0.375143 0.385089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.283534 -0.182172 -0.020751 -0.115962 -0.042221 0.022609 -0.033063 0.570172 0.082025 0.111723 0.256605 -0.263251 -0.230834 0.187534 -0.153925 0.181110 -0.217774 -0.061920 0.060950 0.132680 0.00000 7.25224352e-01 1.73344985e+00 3.22239592e-01 2.73047301e+02 5.01244783e+00 1.72098373e+02 1.10828300e+00 7.27754772e+00 1.11507485e+02 -8.4951 0.0005 0.0007 0.0008 1.8909 5.8786 17.5899 35.1016 51.6621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2304 35.0664 51.6360 70.8533 107.5701 152.0019 165.6991 216.3723 224.7747 237.4359 262.9972 273.5459 278.6348 281.7516 365.2331 389.4168 414.0334 427.9498 430.6012 438.4446 458.7493 479.1548 487.6055 516.8075 529.7750 552.1747 573.9170 581.4795 609.4547 626.1395 641.3705 651.8813 719.5784 730.4054 754.3749 776.6817 785.2808 800.0646 819.6729 856.4464 857.2096 859.2861 934.7095 938.6386 963.6842 972.7885 1003.3779 1027.0334 1054.7498 1076.3569 1085.8926 1126.8999 1151.9326 1161.9798 1171.5683 1179.2821 1185.1300 1211.5258 1230.9473 1249.9224 1261.7982 1273.1784 1293.0123 1317.0995 1340.7147 1348.5628 1387.0609 1419.6693 1427.5955 1435.4245 1437.6374 1471.9205 1523.3113 1576.1402 1597.0943 1615.2978 1618.5164 1627.0218 2975.1411 2994.1094 3085.3369 3121.9484 3132.3342 3135.1011 3152.7762 3174.9398 3180.9131 3524.1327 3540.8113 3623.2654 5.3162 6.8020 6.9146 6.7424 4.0248 5.6907 6.4621 4.8355 5.1143 5.9766 4.0666 2.5422 1.8011 5.1573 6.5460 6.8436 3.5684 4.1801 1.2196 3.0320 5.1658 4.0057 1.1230 5.8801 3.8189 5.8637 4.2891 6.0591 4.5008 4.8425 4.0770 4.8605 3.6370 2.0729 4.3751 4.9692 2.6951 4.6151 1.4316 1.6182 1.6083 2.8825 2.8904 1.5625 1.3182 2.8966 4.2911 5.4893 3.0704 2.3051 1.8410 1.3733 1.3853 1.3085 1.3037 1.3366 1.4736 2.1294 2.2699 1.4625 2.3074 1.6991 2.8262 1.4636 1.8909 2.0960 7.0566 3.2171 1.1773 2.8707 3.2996 2.9245 3.3569 7.3092 8.1826 7.1540 7.2928 7.1968 1.0825 1.0672 1.0963 1.0889 1.0911 1.0905 1.0922 1.0952 1.0969 1.0648 1.0657 1.0666 0.0009 0.0049 0.0109 0.0199 0.0274 0.0775 0.1045 0.1334 0.1522 0.1985 0.1657 0.1121 0.0824 0.2412 0.5145 0.6115 0.3604 0.4510 0.1332 0.3434 0.6405 0.5418 0.1573 0.9253 0.6315 1.0534 0.8324 1.2070 0.9850 1.1186 0.9881 1.2169 1.1096 0.6516 1.4669 1.7661 0.9792 1.7405 0.5667 0.6993 0.6963 1.2540 1.4879 0.8111 0.7213 1.6150 2.5453 3.4114 2.0125 1.5735 1.2790 1.0275 1.0831 1.0409 1.0543 1.0952 1.2195 1.8415 2.0265 1.3462 2.1644 1.6228 2.7839 1.4959 2.0026 2.2459 7.9990 3.8203 1.4137 3.4850 4.0181 3.7331 4.5895 10.6982 12.2972 10.9978 11.2559 11.2247 5.6455 5.6369 6.1487 6.2533 6.3072 6.3150 6.3964 6.5045 6.5389 7.7919 7.8717 8.2501 1.3095 0.8313 0.3573 4.6603 7.4782 0.3260 2.9782 0.4386 0.7000 6.7543 41.9216 51.4072 80.8764 9.7664 3.9661 10.7651 9.7855 9.2534 100.0044 20.4079 10.9367 7.6926 124.2833 2.6233 1.0051 15.4346 11.8028 25.4786 0.9539 9.2155 2.0852 3.3400 0.9321 59.4956 25.6344 4.6200 33.8855 26.4366 35.3851 8.0450 40.1293 11.6685 41.5646 14.0277 1.2628 1.7442 287.2549 43.1778 16.1188 145.7226 8.3631 15.1917 10.8454 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