Gaussian 09 GINC-KIMIK2124 CBGUSER 000089399 EM64L-G09RevD.01 17-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 176.12719999999996 0 1 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17070.inp" -scrdir="/scratch/" chk=000089399.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 000089399 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 9 13 13 4 5 6 7 8 9 15 16 17 18 10 19 11 20 21 22 12 23 12 24 25 14 26 27 28 1.4228 1.367 1.2236 1.4849 1.3483 1.5046 1.3801 1.38 1.4972 1.09 1.0962 1.0949 1.0928 1.3949 1.0864 1.3949 1.0865 1.0932 1.0966 1.3946 1.0862 1.395 1.0861 1.086 1.4987 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 7 3 3 9 3 3 3 16 16 17 4 4 10 4 4 11 1 1 1 5 5 21 7 7 12 8 8 12 10 10 11 1 1 2 13 13 13 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 6 7 8 8 9 15 15 16 17 18 17 18 18 10 19 19 11 20 20 5 21 22 21 22 22 12 23 23 12 24 24 11 25 25 2 14 14 26 27 28 27 28 28 115.7532 119.5243 116.0771 124.3945 118.9037 118.9182 122.1781 127.1374 118.4343 114.4207 110.7328 110.2442 113.0079 108.0164 106.071 108.5642 118.9057 121.6937 119.4006 118.9055 121.686 119.4084 108.5186 109.7563 109.118 113.0354 108.3254 108.0174 120.0076 119.9954 119.997 119.9996 120.0092 119.9912 120.0035 120.0064 119.9901 126.1071 109.8421 124.0508 109.81 109.8139 109.3683 110.6537 108.5775 108.5846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 15 15 15 4 4 19 19 4 4 20 20 7 7 23 23 8 8 24 24 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 9 9 9 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 5 21 22 2 14 7 8 7 8 9 15 9 15 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 21 22 1 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 26 27 28 26 27 28 -179.9994 56.0292 -62.1567 0.0048 179.9781 89.9976 -90.0015 -89.3015 90.6994 -178.3142 0.6255 0.9228 179.8625 -37.8553 81.6221 -156.6919 142.8839 -97.6387 24.0473 -179.983 0.0483 0.0161 -179.9526 179.9914 -0.0556 -0.0077 179.9453 -118.2021 3.7892 123.452 62.8219 -175.1868 -55.524 -0.0151 -179.9963 179.9543 -0.0269 -0.0016 179.9947 -179.9557 0.0406 0.0062 -179.9839 179.9874 -0.0027 0.0023 179.9923 -179.994 -0.004 60.8539 -61.0355 179.9037 -119.1722 118.9384 -0.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5668 LenP2D= 18951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.02D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00102 0.00185 0.00360 0.00451 0.01624 0.01907 0.01990 0.02155 0.02159 0.02160 0.02188 0.02204 0.02257 0.02278 0.02361 0.02454 0.02764 0.04485 0.05470 0.05665 0.06072 0.06561 0.06882 0.07134 0.10938 0.13874 0.15204 0.15358 0.15750 0.15914 0.15990 0.16000 0.16031 0.16064 0.16125 0.16183 0.16477 0.17510 0.19960 0.21519 0.21836 0.21881 0.22383 0.22831 0.24709 0.25563 0.27297 0.28983 0.30318 0.32209 0.33411 0.33551 0.33972 0.34073 0.34226 0.34307 0.34436 0.34589 0.34718 0.34769 0.35101 0.35140 0.35270 0.35278 0.35366 0.35746 0.37640 0.41698 0.42726 0.45331 0.46081 0.47466 0.49514 0.50106 0.52702 0.62631 0.87195 RFO step: Lambda=-1.36477228D-10. 1 2 0.00027422 0.00000012 0.00000011 0.00000000 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 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 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 2.87102 2.64074 2.36807 2.82921 2.59366 2.87281 2.69459 2.69105 2.83814 2.07184 2.09215 2.08907 2.07943 2.66317 2.06968 2.66796 2.06911 2.07828 2.08590 2.67447 2.07085 2.66992 2.07091 2.07035 2.86202 2.08062 2.08912 2.07951 2.01519 2.10256 2.03941 2.14100 2.12054 2.11063 2.05190 2.20500 2.08100 1.99641 1.93145 1.94100 1.96133 1.87008 1.86068 1.89523 2.11587 2.08781 2.07907 2.11669 2.09214 2.07423 1.95368 1.78816 1.86861 1.98915 1.92995 1.92647 2.10106 2.08801 2.09403 2.09995 2.08838 2.09486 2.08063 2.10091 2.10159 2.15164 1.93035 2.20106 1.93846 1.90506 1.91396 1.88388 1.93037 1.89111 -1.37603 2.76892 0.74160 -0.03291 3.09220 0.43298 -2.72545 -2.73030 0.39445 -3.10621 0.08020 0.05837 -3.03840 -1.18275 0.89370 3.02255 1.93663 -2.27011 -0.14125 -3.13452 0.03911 0.02337 -3.08619 3.13366 0.00921 -0.02413 3.13461 -1.59113 0.42804 2.61019 1.50752 -2.75650 -0.57435 -0.00815 -3.13583 3.10156 -0.02612 0.00968 -3.13126 3.13430 -0.00664 -0.00707 -3.13772 3.12056 -0.01009 0.00632 3.13697 -3.13592 -0.00527 0.57584 -1.49922 2.71475 -2.58281 1.62532 -0.44390 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 0.00000 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 0.00000 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 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 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 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 -0.00086 -0.00079 -0.00084 -0.00088 -0.00081 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00009 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00084 -0.00089 -0.00081 -0.00086 -0.00091 -0.00083 2.87103 2.64074 2.36808 2.82921 2.59366 2.87281 2.69459 2.69105 2.83813 2.07184 2.09215 2.08907 2.07943 2.66317 2.06968 2.66796 2.06911 2.07828 2.08590 2.67447 2.07085 2.66992 2.07091 2.07035 2.86202 2.08061 2.08913 2.07952 2.01519 2.10256 2.03940 2.14101 2.12054 2.11063 2.05190 2.20501 2.08100 1.99641 1.93144 1.94100 1.96133 1.87008 1.86068 1.89523 2.11587 2.08780 2.07908 2.11669 2.09215 2.07423 1.95368 1.78816 1.86860 1.98916 1.92994 1.92648 2.10106 2.08801 2.09403 2.09995 2.08838 2.09486 2.08063 2.10091 2.10159 2.15164 1.93037 2.20104 1.93849 1.90504 1.91395 1.88392 1.93038 1.89105 -1.37607 2.76888 0.74155 -0.03291 3.09218 0.43296 -2.72549 -2.73032 0.39441 -3.10620 0.08021 0.05839 -3.03839 -1.18284 0.89360 3.02247 1.93654 -2.27021 -0.14134 -3.13452 0.03912 0.02338 -3.08617 3.13366 0.00921 -0.02414 3.13459 -1.59117 0.42801 2.61017 1.50748 -2.75653 -0.57436 -0.00816 -3.13584 3.10154 -0.02613 0.00968 -3.13126 3.13431 -0.00664 -0.00708 -3.13772 3.12055 -0.01009 0.00633 3.13697 -3.13591 -0.00527 0.57500 -1.50011 2.71394 -2.58367 1.62441 -0.44473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001853 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.165306e-10 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 9 13 13 4 5 6 7 8 9 15 16 17 18 10 19 11 20 21 22 12 23 12 24 25 14 26 27 28 1.5193 1.3974 1.2531 1.4972 1.3725 1.5202 1.4259 1.424 1.5019 1.0964 1.1071 1.1055 1.1004 1.4093 1.0952 1.4118 1.0949 1.0998 1.1038 1.4153 1.0958 1.4129 1.0959 1.0956 1.5145 1.101 1.1055 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 3 3 7 3 3 9 3 3 3 16 16 17 4 4 10 4 4 11 1 1 1 5 5 21 7 7 12 8 8 12 10 10 11 1 1 2 13 13 13 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 6 7 8 8 9 15 15 16 17 18 17 18 18 10 19 19 11 20 20 5 21 22 21 22 22 12 23 23 12 24 24 11 25 25 2 14 14 26 27 28 27 28 28 115.4618 120.4678 116.8495 122.6704 121.4981 120.9302 117.565 126.3373 119.2326 114.3856 110.6638 111.2109 112.3758 107.1479 106.6091 108.5884 121.2304 119.6224 119.1221 121.2772 119.8711 118.8446 111.9374 102.4542 107.0637 113.9697 110.578 110.3787 120.382 119.6341 119.9791 120.3185 119.6551 120.0264 119.2114 120.3733 120.4123 123.2797 110.6011 126.1116 111.0657 109.152 109.6617 107.9384 110.602 108.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 15 15 15 4 4 19 19 4 4 20 20 7 7 23 23 8 8 24 24 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 9 9 9 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 5 21 22 2 14 7 8 7 8 9 15 9 15 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 21 22 1 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 26 27 28 26 27 -78.8408 158.6475 42.4908 -1.8857 177.1701 24.8081 -156.1566 -156.4348 22.6005 -177.9729 4.5954 3.3445 -174.0873 -67.7666 51.2051 173.1796 110.9607 -130.0676 -8.0931 -179.5947 2.2411 1.3389 -176.8254 179.5453 0.5277 -1.3826 179.5998 -91.165 24.5248 149.553 86.3744 -157.9359 -32.9077 -0.4672 -179.6701 177.706 -1.4968 0.5548 -179.4081 179.5823 -0.3806 -0.4053 -179.7783 178.7948 -0.5782 0.3623 179.7352 -179.6749 -0.3021 32.9931 -85.899 155.5438 -147.984 93.1239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310295 0.000000 3.461296 5.175693 0.000000 4.661993 6.564188 1.484880 0.000000 2.370444 4.192868 1.348291 2.448662 0.000000 4.055971 5.312522 1.504598 2.536309 2.524601 0.000000 5.639101 7.377543 2.467914 1.380113 3.281461 3.340832 0.000000 5.121043 7.224159 2.468028 1.380032 3.281630 3.352871 2.416153 0.000000 1.422758 2.722082 2.548917 3.883407 1.497207 3.102561 4.663398 4.681762 0.000000 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6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85931 0.95197 0.86590 1.03017 1.16656 1.25857 0.15819 0.33640 0.45138 1.13249 0.85920 0.97547 0.84203 1.24726 1.13652 1.01353 0.39571 0.25196 0.37764 1.17441 0.81388 0.75526 0.42421 0.91788 0.80443 0.85531 -0.04114 0.11264 -0.01491 1.17430 0.81383 0.75790 0.39789 0.90753 0.89757 0.83088 -0.10127 -0.10026 0.08584 1.17437 0.81402 0.74961 0.49354 0.88689 0.83968 0.89068 0.01449 0.22553 0.18682 1.17417 0.81424 0.72548 0.72153 0.94038 0.91299 0.89506 0.24058 0.20575 0.18966 1.17434 0.81398 0.75235 0.52658 0.91158 0.90495 0.82547 0.06987 0.23604 0.20188 1.17434 0.81399 0.75254 0.52495 0.91931 0.89258 0.83013 0.12342 0.13328 0.23906 1.17427 0.81416 0.74583 0.62834 0.86364 0.79806 0.98405 0.06914 0.06936 0.21871 1.17438 0.81411 0.75681 0.50336 0.91543 0.88965 0.81875 0.07152 0.07278 0.20990 1.17439 0.81411 0.75670 0.50409 0.90849 0.90055 0.81443 0.00494 0.17591 0.17280 1.17438 0.81414 0.75527 0.51581 0.92696 0.88418 0.81592 0.15080 0.05363 0.15638 1.17458 0.81406 0.81262 0.18766 0.81414 0.92315 0.73134 0.06510 0.05028 0.15190 1.17413 0.81430 0.72886 0.70006 0.93468 0.88913 0.94020 0.20050 0.16493 0.21206 0.51781 0.23329 0.51219 0.24430 0.51098 0.25127 0.51539 0.25243 0.51960 0.22844 0.51900 0.22486 0.51860 0.24431 0.51578 0.25059 0.52086 0.24652 0.52086 0.24632 0.52045 0.24577 0.50800 0.24641 0.50791 0.24613 0.50848 0.24876 1.9372 -0.9844 0.3873 2.2072 -87.3453 -79.3715 -80.3619 8.9075 -2.5040 -1.9831 -4.9857 2.9881 1.9977 8.9075 -2.5040 -1.9831 92.7723 -2.4564 -4.4839 12.5384 -67.5853 -9.7534 -5.5206 0.9304 1.3628 -11.1502 -5107.9036 -586.2735 -338.8913 227.0736 -104.7669 -22.9631 -16.1112 13.1921 -6.8625 -914.9396 -888.6465 -147.9953 -26.9396 7.4317 2.2935 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 0 176.12719999999996 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333437 0.000000 3.403221 4.480936 0.000000 4.710475 5.364910 1.497156 0.000000 2.503748 3.216564 1.372504 2.491804 0.000000 3.710749 5.404806 1.520224 2.570695 2.539187 0.000000 5.376405 5.452545 2.550583 1.425917 2.983104 3.862459 0.000000 5.682392 6.545244 2.541860 1.424042 3.753782 2.962094 2.437302 0.000000 1.519280 2.757595 2.565587 3.921621 1.501877 3.084695 4.462120 5.082651 0.000000 6.711758 6.639945 3.846439 2.470453 4.376718 5.013614 1.409288 2.816319 5.863267 0.000000 6.961603 7.565360 3.843071 2.471592 4.936943 4.359969 2.817624 1.411826 6.350957 2.439444 0.000000 7.414091 7.613482 4.361545 2.864406 5.196377 5.224387 2.450833 2.450168 6.688175 1.415268 1.412862 0.000000 1.397422 1.253130 4.256330 5.328411 3.168724 4.874478 5.734632 6.359592 2.467074 6.979157 7.503366 7.781249 0.000000 2.394976 2.470054 5.353122 6.375722 4.469200 5.762773 6.899690 7.209650 3.801346 8.063250 8.331902 8.720959 1.514516 0.000000 3.027597 2.878880 2.134366 2.689331 1.096368 3.526138 2.663524 4.042833 2.194846 3.975231 5.007826 4.988988 3.222961 4.570686 0.000000 3.993004 5.761000 2.173626 2.916035 3.208773 1.107119 4.319592 2.886076 3.757658 5.325930 4.248276 5.306666 5.087386 5.721253 4.110573 0.000000 4.733831 6.366215 2.179282 2.804025 3.318316 1.105489 4.030875 2.956469 3.923986 5.036317 4.227702 5.127317 5.914221 6.854249 4.235717 1.780318 0.000000 3.204353 5.173821 2.189879 3.515479 2.687906 1.100389 4.689583 4.052206 2.645802 5.940266 5.453321 6.268732 4.523494 5.386593 3.778817 1.770036 1.791230 0.000000 5.089413 4.865650 2.768903 2.185543 2.702414 4.206859 1.095225 3.434733 4.054157 2.165169 3.912184 3.435971 5.334662 6.628040 2.128813 4.830061 4.460347 4.834800 0.000000 5.641670 6.845752 2.759302 2.186298 4.069414 2.609358 3.436918 1.094927 5.197039 3.911086 2.164177 3.433164 6.460324 7.170247 4.581155 2.214803 2.580867 3.677770 4.351660 0.000000 2.058738 3.761720 2.799795 4.266962 2.192531 2.785000 4.995178 5.287694 1.099780 6.395584 6.629241 7.110506 3.290209 4.438903 3.103770 3.542504 3.493656 2.030614 4.689849 5.238165 0.000000 2.123862 2.468992 3.401026 4.604261 2.153927 4.084561 4.853443 5.887353 1.103812 6.230963 7.068946 7.223782 2.591283 4.043934 2.412408 4.830056 4.818513 3.644730 4.211734 6.129767 1.809246 0.000000 7.367037 6.990304 4.720491 3.457628 5.036822 5.977481 2.171227 3.912049 6.474889 1.095847 3.434745 2.180321 7.497849 8.626799 4.455505 6.357782 6.002848 6.843676 2.484285 5.006841 7.080461 6.682160 0.000000 7.764393 8.495796 4.714554 3.458399 5.885284 4.982023 3.913476 2.173760 7.245797 3.435545 1.095879 2.178690 8.344822 9.062277 6.027857 4.693448 4.767100 6.079134 5.007989 2.482292 7.452616 8.029397 4.344993 0.000000 8.476051 8.570904 5.457128 3.959990 6.268335 6.288625 3.444251 3.444460 7.764980 2.184330 2.182577 1.095584 8.785331 9.691897 5.998238 6.326228 6.138298 7.344451 4.339299 4.336881 8.201893 8.268524 2.516829 2.515852 0.000000 2.506316 3.295535 5.664131 6.827436 4.886810 5.793685 7.511476 7.587891 4.005717 8.730232 8.797951 9.319781 2.169036 1.101015 5.201112 5.709432 6.865646 5.257958 7.286030 7.406121 4.386863 4.339346 9.369512 9.474410 10.324150 0.000000 2.866699 3.012126 5.254900 6.105064 4.570513 5.674405 6.677110 6.778857 4.227155 7.731680 7.821238 8.257240 2.148146 1.105516 4.640971 5.453334 6.778861 5.471273 6.554839 6.710653 4.891899 4.648598 8.338101 8.476537 9.183754 1.784425 0.000000 3.301554 2.661899 6.265447 7.223664 5.269676 6.788277 7.597811 8.116540 4.586557 8.718469 9.175950 9.454170 2.150866 1.100431 5.204270 6.788259 7.871161 6.413186 7.231823 8.152490 5.289308 4.607962 9.181575 9.935714 10.389614 1.809927 1.788632 0.000000 1.3750478 0.2929405 0.2727459 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5746 LenP2D= 19191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.44D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.989139181769 -615.012143011431 -0.023003829663 -615.176943231798 -0.164800220367 -614.675215155744 0.501728076054 -615.243612307867 -0.568397152123 -615.288159257456 -0.044546949589 -615.289547100819 -0.001387843362 -615.289580431187 -0.000033330369 -615.289588871135 -0.000008439948 -615.289591787603 -0.000002916468 -615.289587188112 0.000004599491 -615.289587282173 -0.000000094061 -615.289587331319 -0.000000049145 -615.289587392642 -0.000000061323 -615.289587401837 -0.000000009195 -615.289587402172 -0.000000000335 -615.289587402206 -0.000000000034 -615.289587402205 0.000000000001 -615.289587402 18 6.131653327507e+02 -3.053172321023e+03 1.015219446566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62168095e-01 -3.87287190e-01 1.52373682e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001368114 -0.026326867 0.002697652 -0.010872018 0.043395462 -0.003410797 -0.004995835 0.002936567 0.005457344 -0.035088829 0.012567515 0.004876021 -0.006992473 -0.004087988 -0.005461923 -0.000955219 -0.002177141 0.004955421 0.015153298 0.012700344 -0.012221369 0.008224471 -0.019655838 0.010338926 0.027321962 0.025368538 -0.005032031 0.009077566 0.007332953 -0.007742759 0.004808948 -0.011524950 0.005235082 0.012825047 -0.004404063 -0.002230325 -0.010913877 -0.037270302 0.003807766 -0.007971089 -0.001505610 0.001003547 0.001475623 -0.004010597 -0.004393622 0.005790168 -0.000562170 0.003017556 0.002613481 0.007943688 0.000897798 -0.007500886 0.002148120 0.000063357 -0.004515512 0.004477268 -0.001439593 -0.005896550 -0.001316266 0.002493139 -0.001126053 0.005835982 0.004197205 -0.005057211 0.005509599 -0.005333829 0.004416828 0.003383952 -0.003967350 0.002329256 -0.005985991 0.002406566 0.006323306 -0.002149622 -0.001184873 0.003712955 -0.006705811 0.002954610 0.003336248 -0.007166655 -0.002143275 -0.004155487 0.001249885 0.000159755 0.043395462 0.010756754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.309443040319 -615.309493960676 -0.000050920356 -615.309503991435 -0.000010030759 -615.309499091096 0.000004900339 -615.309504498626 -0.000005407529 -615.309504658815 -0.000000160190 -615.309504665543 -0.000000006727 -615.309504665828 -0.000000000286 -615.309504665871 -0.000000000043 -615.309504665864 0.000000000008 -615.309504666 10 6.121952319842e+02 -3.057099790467e+03 1.017878493043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 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 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 -18.799533 -18.754956 -10.025335 -9.954122 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85921 0.95749 0.89354 1.14016 1.09635 1.15906 0.37159 0.30575 0.33452 1.13254 0.85917 0.97543 0.85810 1.12720 1.17443 1.07471 0.39710 0.40589 0.25143 1.17447 0.81391 0.76036 0.40066 0.90130 0.75071 0.89980 -0.04746 0.19138 -0.14488 1.17439 0.81389 0.75533 0.46011 0.88391 0.80205 0.90504 -0.05368 0.10889 -0.19559 1.17437 0.81405 0.74760 0.52517 0.87638 0.79532 0.93418 0.02228 0.24108 0.15188 1.17418 0.81428 0.72134 0.74678 0.93886 0.92211 0.87431 0.24611 0.21995 0.16310 1.17439 0.81400 0.75278 0.55554 0.89873 0.80820 0.90246 0.12925 0.22451 0.11853 1.17438 0.81402 0.75125 0.56359 0.89014 0.79717 0.92501 0.08425 0.19470 0.18196 1.17442 0.81410 0.74371 0.68114 0.82585 0.78234 0.97977 0.09105 0.11400 0.21410 1.17442 0.81413 0.75498 0.52615 0.88870 0.79229 0.92354 0.03300 0.17895 0.15130 1.17441 0.81413 0.75465 0.52738 0.89543 0.79828 0.91172 0.09442 0.22277 0.04664 1.17442 0.81416 0.75624 0.52969 0.90651 0.79242 0.90173 0.15907 0.19449 0.01218 1.17470 0.81407 0.81470 0.21607 0.78158 0.82015 0.82058 0.10267 0.08937 0.06012 1.17417 0.81435 0.72803 0.71162 0.90672 0.88938 0.94816 0.18880 0.17288 0.21454 0.51470 0.23273 0.50754 0.26038 0.50782 0.25544 0.51339 0.25260 0.51665 0.24815 0.51805 0.25068 0.51629 0.26694 0.50923 0.25145 0.51599 0.25686 0.51623 0.25878 0.51578 0.25398 0.50512 0.24824 0.50221 0.24908 0.50485 0.25060 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250151 -0.256010 0.299750 0.345665 -0.282305 -0.821020 -0.378388 -0.376455 -0.420479 -0.237435 -0.239832 -0.240918 0.305992 -0.748643 0.252571 0.232079 0.236736 0.234017 0.235200 0.231273 0.216773 0.239320 0.227151 0.224986 0.230233 0.246636 0.248705 0.244548 0.00000 3.31576864e-01 -9.13964985e-02 8.43097140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8428 -0.2323 2.1429 2.3144 -75.9140 -80.4518 -83.0930 -0.2413 -6.2523 -1.2697 3.9056 -0.6322 -3.2734 -0.2413 -6.2523 -1.2697 1.5498 -2.0818 27.7620 -20.6853 -39.6512 12.0150 35.3687 2.8282 7.2836 -6.5482 -3892.8474 -461.5335 -744.3987 17.8703 -141.5794 34.9349 -42.2284 -128.2562 -57.5758 -739.5057 -857.0853 -194.2799 -18.3925 -6.2830 1.5528 0 -615.3095047 6.665E-9 2.693E-6 2.9037303,-0.4700367,-2.4336936,-0.179407,-4.6484063,-0.9440189 C01 [X(C12H14O2)] 0.3315769 -0.0913965 0.8430971 @ -0.000002322 -0.000003904 -0.000001368 -0.000000362 0.000002544 -0.000000457 0.000002081 -0.000001657 0.000002600 -0.000001434 0.000000133 0.000000878 -0.000004892 0.000002286 -0.000000399 0.000000190 -0.000002275 0.000001608 -0.000000531 0.000004358 -0.000002282 0.000002358 -0.000000796 -0.000001690 0.000001426 -0.000000386 0.000004216 0.000000062 0.000004403 -0.000001159 -0.000000096 0.000001458 -0.000002551 -0.000000761 0.000004451 -0.000003950 0.000000857 0.000000071 0.000005887 0.000000155 -0.000000667 -0.000001935 -0.000000352 0.000001614 0.000001252 0.000001014 -0.000004942 -0.000000528 0.000000656 -0.000005026 0.000002484 0.000000696 -0.000005654 0.000002881 -0.000001649 0.000005077 0.000002026 0.000001233 -0.000002314 -0.000002063 -0.000001204 -0.000003178 0.000004470 -0.000000512 -0.000000976 0.000004466 -0.000001251 0.000007325 -0.000001122 0.000001464 0.000000250 -0.000004782 0.000000226 0.000005114 -0.000004109 0.000000336 -0.000004672 -0.000000057 0.000001372 -0.000002155 -0.000003612 0.000001241 -0.000000480 -0.000000704 176.12719999999996 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000089399 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27846.inp" -scrdir="/scratch/" chk=000089399-Freq.chk nprocshared=4 mem=3GB #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 000089399 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000119 0.000032 0.079256 0.032693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.867195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.7165387490 168 392 168 51 51 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 28 28 28 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 0 176.12719999999996 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333437 0.000000 3.403221 4.480936 0.000000 4.710475 5.364910 1.497156 0.000000 2.503748 3.216564 1.372505 2.491805 0.000000 3.710750 5.404806 1.520224 2.570695 2.539188 0.000000 5.376405 5.452545 2.550584 1.425918 2.983104 3.862460 0.000000 5.682393 6.545244 2.541860 1.424041 3.753783 2.962095 2.437302 0.000000 1.519280 2.757596 2.565587 3.921622 1.501877 3.084695 4.462120 5.082650 0.000000 6.711758 6.639945 3.846440 2.470453 4.376718 5.013614 1.409288 2.816319 5.863267 0.000000 6.961603 7.565360 3.843071 2.471591 4.936943 4.359968 2.817625 1.411825 6.350957 2.439445 0.000000 7.414092 7.613482 4.361546 2.864406 5.196377 5.224387 2.450833 2.450167 6.688175 1.415268 1.412862 0.000000 1.397422 1.253130 4.256330 5.328411 3.168723 4.874479 5.734632 6.359592 2.467074 6.979156 7.503365 7.781248 0.000000 2.394976 2.470055 5.353122 6.375723 4.469201 5.762774 6.899691 7.209651 3.801346 8.063250 8.331902 8.720959 1.514516 0.000000 3.027598 2.878880 2.134366 2.689332 1.096368 3.526138 2.663524 4.042833 2.194846 3.975230 5.007826 4.988988 3.222961 4.570687 0.000000 3.993005 5.760999 2.173625 2.916034 3.208773 1.107119 4.319592 2.886076 3.757657 5.325929 4.248275 5.306665 5.087385 5.721254 4.110573 0.000000 4.733832 6.366215 2.179282 2.804025 3.318316 1.105489 4.030876 2.956470 3.923986 5.036318 4.227702 5.127318 5.914221 6.854249 4.235718 1.780318 0.000000 3.204354 5.173821 2.189878 3.515479 2.687906 1.100389 4.689583 4.052206 2.645801 5.940266 5.453320 6.268732 4.523494 5.386594 3.778817 1.770036 1.791229 0.000000 5.089413 4.865650 2.768904 2.185544 2.702413 4.206859 1.095225 3.434733 4.054157 2.165169 3.912184 3.435971 5.334661 6.628041 2.128812 4.830061 4.460348 4.834800 0.000000 5.641671 6.845752 2.759302 2.186298 4.069415 2.609358 3.436919 1.094927 5.197038 3.911086 2.164176 3.433163 6.460324 7.170247 4.581155 2.214803 2.580868 3.677770 4.351659 0.000000 2.058738 3.761720 2.799795 4.266962 2.192531 2.785001 4.995178 5.287695 1.099779 6.395584 6.629241 7.110506 3.290209 4.438902 3.103770 3.542504 3.493656 2.030615 4.689849 5.238165 0.000000 2.123862 2.468992 3.401026 4.604261 2.153927 4.084561 4.853443 5.887353 1.103812 6.230963 7.068946 7.223782 2.591282 4.043933 2.412408 4.830055 4.818512 3.644730 4.211734 6.129767 1.809245 0.000000 7.367038 6.990304 4.720491 3.457628 5.036822 5.977481 2.171227 3.912049 6.474889 1.095847 3.434746 2.180322 7.497849 8.626799 4.455505 6.357782 6.002848 6.843676 2.484285 5.006841 7.080461 6.682160 0.000000 7.764394 8.495796 4.714554 3.458399 5.885284 4.982023 3.913477 2.173760 7.245797 3.435545 1.095879 2.178690 8.344822 9.062278 6.027857 4.693448 4.767101 6.079134 5.007989 2.482292 7.452616 8.029398 4.344993 0.000000 8.476051 8.570904 5.457128 3.959989 6.268335 6.288625 3.444251 3.444460 7.764980 2.184330 2.182578 1.095584 8.785331 9.691897 5.998238 6.326228 6.138299 7.344450 4.339298 4.336880 8.201893 8.268524 2.516829 2.515851 0.000000 2.506314 3.295534 5.664130 6.827436 4.886809 5.793685 7.511476 7.587891 4.005716 8.730231 8.797950 9.319780 2.169036 1.101014 5.201112 5.709431 6.865646 5.257957 7.286029 7.406121 4.386862 4.339345 9.369511 9.474410 10.324150 0.000000 2.866699 3.012126 5.254899 6.105064 4.570513 5.674405 6.677110 6.778857 4.227156 7.731680 7.821237 8.257240 2.148146 1.105517 4.640971 5.453333 6.778861 5.471273 6.554839 6.710652 4.891899 4.648598 8.338101 8.476537 9.183753 1.784426 0.000000 3.301553 2.661900 6.265447 7.223664 5.269676 6.788278 7.597811 8.116540 4.586557 8.718469 9.175949 9.454170 2.150866 1.100430 5.204270 6.788259 7.871161 6.413186 7.231823 8.152490 5.289308 4.607962 9.181575 9.935715 10.389614 1.809927 1.788633 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:6,14,12,10,11,7,8,5,9,3,13,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s8;s10s11;s1s2;s13;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3750476 0.2929405 0.2727459 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= 6328 NPrTT= 32214 LenC2= 5746 LenP2D= 19191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.44D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.027884098522 -615.009210716486 0.018673382037 -615.167131772878 -0.157921056392 -614.812399118061 0.354732654817 -615.284130889121 -0.471731771060 -615.308069550394 -0.023938661273 -615.309314487272 -0.001244936878 -615.309362559040 -0.000048071767 -615.309367806709 -0.000005247669 -615.309486379338 -0.000118572629 -615.309486457620 -0.000000078282 -615.309486625555 -0.000000167935 -615.309486740069 -0.000000114514 -615.309486749576 -0.000000009507 -615.309486750070 -0.000000000495 -615.309486750162 -0.000000000092 -615.309486750184 -0.000000000022 -615.309486750 17 6.121952619161e+02 -3.057099643954e+03 1.017878356538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191937. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 4.09D+02 1.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 8.67D+01 2.00D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 3.38D-01 5.68D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 7.95D-05 9.70D-04. 51 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 1.28D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.38D-12 9.45D-08. 1 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 6.33D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.838 -6.437 128.214 16.707 14.011 99.109 330.449 -7.754 258.467 54.764 52.157 175.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185S 2017-06-17T11:22:36.000+02:00 -18.79953 -18.75496 -10.02534 -9.95412 -9.92634 -9.92018 -9.90942 -9.90913 -9.90881 -9.90812 -9.90737 -9.90513 -9.90192 -9.89712 -0.99851 -0.92129 -0.78414 -0.74210 -0.69890 -0.67805 -0.67046 -0.64970 -0.60599 -0.55336 -0.54286 -0.50920 -0.47822 -0.46615 -0.43983 -0.42299 -0.41941 -0.40662 -0.40196 -0.39554 -0.38089 -0.37881 -0.36973 -0.36249 -0.35330 -0.33935 -0.33091 -0.32695 -0.32356 -0.30434 -0.30197 -0.29316 -0.25767 -0.24958 -0.22889 -0.22316 -0.20263 -0.07096 -0.04031 -0.03953 -0.00316 0.07132 0.08065 0.09286 0.10052 0.10770 0.11548 0.12184 0.12984 0.13685 0.13898 0.14015 0.14708 0.15534 0.16335 0.17137 0.17543 0.18191 0.19217 0.20401 0.21270 0.21673 0.23574 0.24059 0.24110 0.25311 0.25879 0.26187 0.26741 0.27565 0.28607 0.30096 0.30856 0.31616 0.32904 0.33743 0.34030 0.34898 0.35576 0.36288 0.37131 0.38308 0.39096 0.39667 0.40166 0.41029 0.41211 0.42051 0.42979 0.43827 0.45315 0.47023 0.47873 0.48746 0.49349 0.50463 0.53768 0.57237 0.58884 0.59603 0.61514 0.62488 0.63468 0.64610 0.66222 0.69802 0.70031 0.70802 0.77103 0.78018 0.81545 0.83729 0.86733 0.89487 0.89490 0.90909 0.93912 0.94489 0.96153 0.98206 1.02062 1.03442 1.04004 1.06948 1.07983 1.09517 1.11575 1.13146 1.14408 1.16662 1.21307 1.22620 1.25431 1.28644 1.30228 1.35510 1.36678 1.47920 1.63622 1.71945 22.29435 22.36629 22.48137 22.55065 22.56028 22.60392 22.60706 22.62710 22.66368 22.68107 22.74747 22.77767 41.50628 41.52643 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250112 -0.255998 0.299726 0.345555 -0.282251 -0.821054 -0.378259 -0.376463 -0.420577 -0.237457 -0.239773 -0.240915 0.305971 -0.748669 0.252574 0.232053 0.236725 0.234045 0.235190 0.231282 0.216822 0.239330 0.227152 0.224950 0.230243 0.246648 0.248715 0.244547 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 C C C C C C C C C C C C -0.250112 -0.255998 0.299726 0.345555 -0.029677 -0.118231 -0.143069 -0.145181 0.035575 -0.010305 -0.014822 -0.010672 0.305971 -0.008759 0.00000 3.67204863e-01 7.74443008e-01 3.07399216e-01 1.96837534e+02 -6.43724330e+00 1.28214466e+02 1.67066628e+01 1.40112273e+01 9.91087159e+01 -11.0225 -3.4955 -0.0001 0.0003 0.0006 7.8289 21.7770 35.7273 47.0598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2829 35.7208 47.0451 52.3683 59.3690 123.4191 142.3877 177.0285 207.5999 227.0836 307.2138 344.3213 382.0823 404.3206 416.9416 446.8032 515.5523 556.3006 569.2031 585.9337 616.2133 634.9289 698.0413 723.6453 758.2883 774.2048 846.7077 869.5412 915.7957 919.1597 928.7546 975.6654 987.8810 988.6349 995.4026 1002.1982 1024.4294 1040.0690 1042.4967 1067.5090 1093.2776 1130.0437 1174.5595 1197.1963 1200.3604 1236.2421 1283.1219 1321.6291 1335.3318 1356.5401 1380.9448 1382.0364 1397.1200 1435.7615 1453.2590 1454.4824 1456.5707 1469.2106 1480.3239 1488.3928 1581.6743 1609.6601 1643.9675 1648.1900 2981.0806 3005.6429 3037.8834 3054.6439 3099.8453 3108.4465 3116.5368 3124.1984 3131.7493 3138.9699 3139.4093 3146.5858 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