Gaussian 09 GINC-KIMIK2035 CBGUSER 000205853 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.13936099999984 0 1 AuxInfo=1/0/N:15,16,11,14,12,13,8,10,9,7,4,5,6,3,2,1/E:(1,2)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.2,15.4,16.1/rA:32S1P4OOOON2C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3s7s8;s6s8;s8;s4;s5;s10;s12;s13;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8098.inp" -scrdir="/scratch/" chk=000205853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205853 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 4 5 6 6 7 8 8 8 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 9 12 13 7 10 9 9 10 11 14 17 18 19 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 1.8934 1.7145 1.6235 1.6349 1.3495 1.4677 1.4696 1.3919 1.4112 1.3515 1.4523 1.3778 1.472 1.4652 1.1026 1.1014 1.0992 1.5143 1.1107 1.1083 1.5162 1.1077 1.1066 1.1038 1.103 1.1035 1.0974 1.0998 1.0997 1.0955 1.0998 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 1 1 3 3 4 2 2 2 7 6 9 9 10 3 3 7 6 6 8 8 8 8 17 17 18 4 4 4 15 15 20 5 5 5 16 16 22 10 10 10 24 24 25 12 12 12 27 27 28 13 13 13 30 30 31 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 12 13 10 9 10 11 11 7 8 8 8 14 14 17 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 113.9382 123.2498 118.2857 103.9009 94.6765 98.0319 111.6509 118.1385 116.2623 108.0306 106.8242 103.3309 126.367 130.3009 122.1263 126.3074 111.5625 110.2515 114.2788 135.4697 111.0945 111.2977 111.9729 107.0587 107.4213 107.7632 110.1061 99.2468 111.3126 112.4875 113.5083 109.3134 102.4684 109.5792 108.9397 112.1848 112.2377 111.0411 111.9397 111.4378 111.3254 107.3366 107.193 107.3577 111.0139 112.8078 111.3992 106.8017 107.2291 107.2932 111.5355 111.0486 111.1654 108.3003 108.2642 106.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 7 7 6 6 10 10 11 11 9 9 11 11 9 9 9 10 10 10 6 6 6 8 8 8 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 9 9 12 12 12 13 13 13 7 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 12 12 12 13 13 13 7 8 15 20 21 16 22 23 9 8 14 3 8 3 7 3 7 6 14 6 14 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 64.8423 -71.865 -171.3428 -6.1161 125.3426 -137.7801 45.5233 -74.8962 -179.6683 9.2397 -171.526 82.3464 -159.4724 -44.4354 -179.1774 -59.8964 61.7674 -0.1095 0.0068 179.9301 179.5079 0.1714 -179.4666 -0.1639 0.9087 -179.7886 0.0901 -179.8101 179.6938 -0.2064 -19.9451 99.2543 -140.0563 160.5337 -80.2669 40.4226 0.9229 121.1408 -119.0337 -179.1798 -58.9619 60.8635 156.2882 -83.8798 36.8604 46.6102 166.4422 -72.8176 -78.1691 41.6629 162.4031 -178.4829 -57.5814 60.5809 64.0778 -175.0207 -56.8585 -61.7694 59.1321 177.2944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 192 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= 9316 NPrTT= 45532 LenC2= 8285 LenP2D= 25400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.48D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00055 0.00223 0.00259 0.00301 0.00467 0.00608 0.00676 0.00944 0.01232 0.01588 0.02200 0.02823 0.03191 0.04451 0.05138 0.05501 0.05595 0.05644 0.05664 0.05773 0.05803 0.05918 0.07228 0.07404 0.07489 0.07507 0.10975 0.11160 0.11828 0.13196 0.13351 0.13928 0.15093 0.15757 0.15849 0.15904 0.15983 0.16005 0.16019 0.16043 0.16088 0.16249 0.16343 0.16533 0.17265 0.18244 0.20258 0.21254 0.22267 0.22380 0.24211 0.24694 0.25237 0.25750 0.26199 0.28300 0.30451 0.30843 0.31027 0.32613 0.32823 0.32897 0.32977 0.33130 0.33360 0.33445 0.33581 0.33672 0.33709 0.33726 0.33751 0.33893 0.34066 0.34091 0.34213 0.34950 0.35441 0.35817 0.36627 0.36819 0.37542 0.40637 0.42564 0.43433 0.45975 0.48041 0.49663 0.54762 0.58043 RFO step: Lambda=-1.48646541D-08. 1 2 3 0.00158260 0.00000177 0.00000000 0.00000154 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.88897 3.40994 3.22352 3.23323 2.60930 2.84763 2.82986 2.76966 2.66633 2.55724 2.72734 2.61961 2.83863 2.82248 2.08837 2.08851 2.08485 2.88556 2.08277 2.08655 2.88137 2.09234 2.08913 2.08822 2.08287 2.08772 2.09134 2.08526 2.08527 2.08956 2.08417 2.08391 1.99953 2.11298 2.08701 1.83071 1.66817 1.69198 2.10366 2.09080 2.06448 1.89398 1.80506 1.81290 2.20186 2.26842 2.13333 2.15482 1.99480 1.91800 2.02465 2.34054 1.93878 1.93780 1.94392 1.86935 1.88582 1.88534 1.92572 1.78549 1.90635 1.96194 1.97552 1.89888 1.84580 1.90099 1.88949 1.95751 1.95645 1.91073 1.94086 1.92291 1.93909 1.89028 1.87759 1.89137 1.90710 1.94102 1.93438 1.88818 1.88977 1.90211 1.91385 1.93168 1.93265 1.89402 1.89606 1.89474 1.11445 -1.24390 -2.96695 -0.42102 1.87378 -2.70448 0.83960 -1.29655 3.14033 0.28631 -2.87985 1.64218 -2.55012 -0.54000 -2.96067 -0.85358 1.22271 -0.00802 0.00650 -3.13721 3.12608 0.00697 -3.12207 -0.00328 0.01960 3.13840 -0.00223 -3.14117 3.13928 0.00033 -1.06068 1.01757 3.11940 2.08102 -2.12392 -0.02209 1.07744 -3.10968 -1.01340 -2.06692 0.02914 2.12542 3.02021 -1.17974 0.93909 1.03940 3.12264 -1.04171 -1.12077 0.96247 3.08129 -3.12446 -1.03548 1.06660 1.08881 -3.10539 -1.00331 -1.06899 1.01999 3.12207 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 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0.00000 -0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00014 -0.00013 -0.00001 0.00014 0.00014 0.00028 0.00052 0.00050 0.00046 0.00035 0.00033 0.00029 -0.00241 -0.00241 -0.00236 -0.00256 -0.00256 -0.00251 0.00041 0.00033 0.00036 0.00041 0.00032 0.00035 0.00040 0.00032 0.00035 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00006 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00003 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00006 0.00005 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00006 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00006 -0.00004 0.00002 0.00002 0.00000 -0.00001 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-0.00001 -0.00001 -0.00010 0.00011 -0.00004 0.00000 0.00003 0.00000 0.00005 -0.00004 -0.00005 0.00005 0.00004 0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00007 0.00003 -0.00004 -0.00003 -0.00003 -0.00007 0.00014 0.00004 -0.00010 0.00002 -0.00001 -0.00006 0.00006 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00074 0.00080 0.00079 0.00045 0.00042 0.00033 -0.00102 -0.00103 -0.00096 -0.00148 -0.00149 0.00011 0.00016 0.00017 -0.00036 -0.00034 -0.00034 0.00000 0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00008 -0.00001 -0.00007 0.00008 0.00002 0.00055 0.00053 0.00050 0.00044 0.00042 0.00039 -0.00261 -0.00263 -0.00256 -0.00254 -0.00256 -0.00249 0.00058 0.00049 0.00051 0.00053 0.00043 0.00046 0.00057 0.00047 0.00050 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00010 -0.00010 -0.00009 3.88891 3.40995 3.22350 3.23327 2.60927 2.84760 2.82984 2.76962 2.66638 2.55721 2.72736 2.61962 2.83863 2.82243 2.08836 2.08852 2.08485 2.88555 2.08276 2.08655 2.88137 2.09233 2.08915 2.08823 2.08284 2.08774 2.09134 2.08527 2.08526 2.08956 2.08416 2.08390 1.99956 2.11296 2.08709 1.83065 1.66809 1.69202 2.10366 2.09079 2.06450 1.89397 1.80509 1.81290 2.20176 2.26852 2.13341 2.15475 1.99479 1.91799 2.02455 2.34064 1.93874 1.93780 1.94394 1.86936 1.88586 1.88530 1.92567 1.78555 1.90640 1.96198 1.97548 1.89885 1.84577 1.90099 1.88956 1.95754 1.95642 1.91070 1.94083 1.92284 1.93923 1.89032 1.87749 1.89139 1.90709 1.94096 1.93444 1.88814 1.88981 1.90213 1.91384 1.93168 1.93265 1.89403 1.89607 1.89475 1.11519 -1.24310 -2.96615 -0.42056 1.87420 -2.70415 0.83859 -1.29758 3.13938 0.28483 -2.88133 1.64228 -2.54997 -0.53983 -2.96103 -0.85392 1.22237 -0.00802 0.00650 -3.13715 3.12606 0.00696 -3.12205 -0.00327 0.01953 3.13832 -0.00224 -3.14125 3.13936 0.00035 -1.06013 1.01809 3.11990 2.08146 -2.12351 -0.02170 1.07483 -3.11231 -1.01597 -2.06947 0.02658 2.12292 3.02079 -1.17925 0.93960 1.03993 3.12308 -1.04126 -1.12021 0.96294 3.08179 -3.12461 -1.03563 1.06646 1.08867 -3.10553 -1.00344 -1.06909 1.01989 3.12198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.007695 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.990726e-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 1 2 2 2 3 4 5 6 6 7 8 8 8 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 4 5 9 12 13 7 10 9 9 10 11 14 17 18 19 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 2.058 1.8045 1.7058 1.7109 1.3808 1.5069 1.4975 1.4656 1.411 1.3532 1.4432 1.3862 1.5021 1.4936 1.1051 1.1052 1.1033 1.527 1.1022 1.1042 1.5248 1.1072 1.1055 1.105 1.1022 1.1048 1.1067 1.1035 1.1035 1.1057 1.1029 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 1 1 3 3 4 2 2 2 7 6 9 9 10 3 3 7 6 6 8 8 8 8 17 17 18 4 4 4 15 15 20 5 5 5 16 16 22 10 10 10 24 24 25 12 12 12 27 27 28 13 13 13 30 30 31 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 9 12 13 10 9 10 11 11 7 8 8 8 14 14 17 18 19 18 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.5644 121.0649 119.577 104.8922 95.5793 96.9433 120.5307 119.7938 118.2859 108.517 103.4222 103.8717 126.1573 129.971 122.2308 123.4621 114.2937 109.8934 116.0037 134.1028 111.0837 111.0279 111.3783 107.1061 108.0494 108.0218 110.3359 102.3012 109.226 112.4108 113.1892 108.7976 105.7566 108.9189 108.26 112.1569 112.0966 109.4767 111.2032 110.1748 111.1018 108.3049 107.5781 108.3675 109.2689 111.2122 110.8317 108.1847 108.276 108.9827 109.6556 110.6771 110.7328 108.5195 108.6364 108.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 7 7 6 6 10 10 11 11 9 9 11 11 9 9 9 10 10 10 6 6 6 8 8 8 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 9 9 12 12 12 13 13 13 7 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 12 12 12 13 13 13 7 8 15 20 21 16 22 23 9 8 14 3 8 3 7 3 7 6 14 6 14 17 18 19 17 18 19 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 63.8532 -71.2704 -169.9937 -24.1224 107.3597 -154.9551 48.1057 -74.287 179.9279 16.4045 -165.0031 94.0898 -146.1113 -30.94 -169.6341 -48.9067 70.056 -0.4596 0.3723 -179.749 179.1111 0.3994 -178.8814 -0.1877 1.1232 179.8169 -0.1278 -179.976 179.8673 0.0192 -60.7724 58.3022 178.7284 119.2335 -121.6919 -1.2658 61.733 -178.1717 -58.0638 -118.4259 1.6694 121.7774 173.0451 -67.5939 53.8059 59.5534 178.9143 -59.6859 -64.2156 55.1454 176.5452 -179.0186 -59.3288 61.1117 62.3843 -177.9258 -57.4854 -61.2487 58.4412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.13936099999984 AuxInfo=1/0/N:15,16,11,14,12,13,8,10,9,7,4,5,6,3,2,1/E:(1,2)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.2,15.4,16.1/rA:32S1P4OOOON2C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3s7s8;s6s8;s8;s4;s5;s10;s12;s13;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.893381 0.000000 3.026324 1.714487 0.000000 3.096992 1.623488 2.629179 0.000000 3.031741 1.634890 2.463612 2.459735 0.000000 4.411168 4.129406 3.498112 4.202050 5.602123 0.000000 3.233478 2.746435 2.363758 2.906371 4.247601 1.391858 0.000000 4.676113 3.959119 2.500187 4.477030 4.963188 2.288149 2.319097 0.000000 3.406835 2.543185 1.349473 3.098193 3.710982 2.202886 1.351491 1.452250 0.000000 5.123700 4.672711 3.534858 4.955941 5.930398 1.411177 2.268171 1.377761 2.220348 0.000000 5.623953 4.802059 3.125706 5.466806 5.428502 3.732099 3.731860 1.471994 2.609775 2.586212 0.000000 3.369711 2.652838 3.791662 1.467749 3.724476 4.251520 3.152366 5.212639 3.879585 5.332963 6.419970 0.000000 3.400760 2.637932 3.059969 3.855928 1.469566 6.372870 5.094093 5.406639 4.351377 6.508306 5.595766 5.051388 0.000000 6.457838 6.128847 4.980085 6.343896 7.392451 2.416276 3.611913 2.631157 3.682136 1.465155 3.375670 6.591907 7.932518 0.000000 3.659470 3.333687 4.837307 2.444454 4.028905 5.632490 4.497189 6.558717 5.157853 6.740853 7.710174 1.514269 5.255485 8.015088 0.000000 4.803786 3.877368 4.271103 4.738120 2.328231 7.693690 6.402373 6.611401 5.615434 7.780968 6.634576 5.978177 1.516215 9.199808 6.010032 0.000000 5.555391 4.491668 2.784522 5.181979 4.801989 4.379086 4.054698 2.133220 2.759826 3.437703 1.102557 6.325476 4.901579 4.389811 7.530844 5.779898 0.000000 5.769884 5.251717 3.657100 6.153198 5.866894 4.228699 4.279544 2.134839 3.205716 3.070450 1.101389 7.076969 5.792643 3.680813 8.290074 6.887444 1.772328 0.000000 6.632715 5.722952 4.047872 6.189709 6.333412 4.159357 4.407127 2.141416 3.430138 2.865245 1.099150 7.098159 6.576371 3.248823 8.463738 7.523429 1.774662 1.777598 0.000000 4.420235 3.465248 4.299914 1.977840 4.398519 4.426858 3.526030 5.453351 4.263302 5.479036 6.650615 1.110699 5.810445 6.637782 2.193912 6.614771 6.564439 7.430818 7.184085 0.000000 3.057277 2.820319 3.782204 2.136576 4.223284 3.498026 2.542391 4.807731 3.555750 4.720003 6.139899 1.108260 5.396362 5.904525 2.204555 6.520839 6.225354 6.709638 6.827781 1.810006 0.000000 2.978344 2.877303 3.615895 4.228673 2.116057 6.606355 5.332355 5.874464 4.768013 6.862084 6.183362 5.191843 1.107721 8.270740 5.197398 2.189596 5.622827 6.253807 7.224460 6.093185 5.424435 0.000000 3.651219 2.882134 2.665909 4.220148 2.107098 6.018211 4.866592 4.731610 3.904079 5.932624 4.716429 5.482898 1.106606 7.299689 5.936546 2.189395 4.000679 4.825035 5.704655 6.191384 5.690287 1.825335 0.000000 6.718717 6.535321 5.612398 6.605396 7.925641 2.471855 3.843045 3.483993 4.266846 2.138574 4.418893 6.609607 8.567411 1.103784 8.005115 9.874695 5.396599 4.725455 4.327631 6.605545 5.824805 8.832124 8.030623 0.000000 7.254362 6.685410 5.409078 6.767382 7.824283 3.173342 4.270263 3.014936 4.188390 2.131803 3.453606 7.103919 8.403382 1.102994 8.580629 9.565337 4.411056 3.910932 2.983998 7.010680 6.533706 8.860944 7.736359 1.777781 0.000000 6.753911 6.617143 5.412407 7.056380 7.843360 3.159317 4.259723 3.022879 4.186266 2.130811 3.470753 7.358900 8.200619 1.103507 8.724457 9.503761 4.563180 3.440351 3.374265 7.519691 6.625757 8.474006 7.479307 1.776554 1.777798 0.000000 4.577047 4.381630 5.814401 3.369535 5.115743 6.152893 5.172501 7.338788 5.992701 7.362932 8.563770 2.165395 6.349224 8.539889 1.097353 7.064419 8.449492 9.171086 9.260577 2.469650 2.678996 6.264049 7.031781 8.402734 9.098346 9.297725 0.000000 3.062409 3.284530 4.916612 2.934023 4.016227 5.794587 4.636810 6.696899 5.277952 6.900973 7.836416 2.189493 5.016489 8.188051 1.099848 5.874633 7.684597 8.283182 8.682170 3.114369 2.489656 4.733601 5.729921 8.186855 8.861825 8.785357 1.763971 0.000000 4.135517 3.494223 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0.000000 3.687655 2.756463 3.228118 3.996505 1.497496 6.709529 5.435433 5.471709 4.575979 6.686459 5.451948 5.339443 0.000000 6.947921 6.445476 5.020843 6.823566 7.620536 2.463639 3.724499 2.652236 3.715043 1.493590 3.391586 6.937431 8.092173 0.000000 3.934472 3.587175 5.026790 2.490319 4.493116 5.946234 4.702066 6.784222 5.368871 7.030618 7.924019 1.526971 5.806822 8.374489 0.000000 5.022540 4.022956 4.554708 4.907179 2.409864 8.087430 6.792685 6.789565 5.931769 8.042518 6.634438 6.297574 1.524755 9.436764 6.580184 0.000000 6.162111 4.904292 3.122633 5.616631 5.146576 4.349902 4.190431 2.161489 2.969316 3.323713 1.105116 6.600137 5.238828 4.131676 7.968174 6.241059 0.000000 5.425878 4.732459 3.104508 5.881454 5.149717 4.352929 4.183096 2.160849 2.953396 3.335281 1.105193 6.789099 4.935132 4.154614 8.040175 6.144704 1.777988 0.000000 6.745977 5.928462 4.163481 6.743661 6.497515 4.144484 4.506920 2.163747 3.521584 2.795135 1.103257 7.478094 6.515897 3.047362 8.880735 7.674174 1.787171 1.786920 0.000000 4.634274 3.563996 4.263149 2.047724 4.600213 4.576942 3.511356 5.534359 4.272579 5.635954 6.743369 1.102152 6.041592 6.892394 2.197639 6.917369 6.695874 7.137627 7.602860 0.000000 3.212798 2.831750 3.656025 2.141426 4.341523 3.763869 2.602944 4.855119 3.529880 4.912469 6.156029 1.104155 5.567208 6.211660 2.208755 6.718188 6.376871 6.374470 7.011134 1.793924 0.000000 3.143687 2.899451 3.630554 4.332779 2.131572 6.872005 5.604942 5.791775 4.863336 6.925906 5.862885 5.486402 1.107217 8.320571 5.800075 2.196412 5.841167 5.225884 6.899529 6.333828 5.586957 0.000000 4.065555 3.056193 2.869820 4.389059 2.121819 6.338335 5.211750 4.797509 4.147251 6.098742 4.551569 5.751663 1.105522 7.429824 6.450001 2.194365 4.319170 3.978021 5.579383 6.371390 5.858449 1.806755 0.000000 7.625937 6.967769 5.586177 7.093957 8.138714 2.782364 4.108620 3.346172 4.271900 2.155412 4.123851 7.106653 8.749204 1.105039 8.570895 10.039897 4.663682 5.019427 3.777404 6.892154 6.442832 9.054991 8.125163 0.000000 7.473449 6.909082 5.325585 7.428198 7.913048 3.393059 4.474983 2.838900 4.156618 2.140376 3.052820 7.718509 8.222632 1.102209 9.169082 9.517344 3.790338 3.804118 2.384456 7.700155 7.047805 8.491717 7.442218 1.789148 0.000000 7.056551 6.867031 5.599588 7.317347 8.170195 2.754540 4.094472 3.360222 4.273215 2.153944 4.154375 7.281719 8.606887 1.104772 8.637570 10.020034 5.025431 4.729041 3.804814 7.318006 6.433294 8.704496 7.988016 1.782980 1.789637 0.000000 4.682471 4.555680 5.882239 3.443083 5.579319 6.238287 5.161813 7.392606 6.028851 7.450709 8.637786 2.161420 6.883168 8.697098 1.106689 7.683662 8.742914 8.812810 9.535199 2.529394 2.571736 6.831503 7.497494 8.815783 9.575359 8.877196 0.000000 3.250322 3.395007 5.027264 2.819351 4.292478 6.202258 4.910501 6.903596 5.475841 7.230745 7.982084 2.183714 5.423452 8.604055 1.103470 6.234868 8.103486 7.949817 8.962559 3.114170 2.543495 5.224502 6.142025 8.929535 9.359874 8.792656 1.790149 0.000000 4.630003 3.977095 5.440862 2.703277 4.485700 6.723031 5.434533 7.369757 5.953089 7.726402 8.406435 2.178931 5.841229 9.098768 1.103477 6.374107 8.314275 8.532694 9.399388 2.552389 3.118598 5.953628 6.568156 9.254766 9.845023 9.455890 1.791187 1.796517 0.000000 5.646600 4.885279 5.264151 5.930550 3.386435 8.790693 7.560469 7.327608 6.609135 8.628009 6.994403 7.305592 2.163741 9.966635 7.583044 1.105747 6.628563 6.373780 7.975162 7.960945 7.649969 2.549862 2.540738 10.639137 9.952821 10.525348 8.679198 7.159502 7.416922 0.000000 5.682041 4.330533 4.627095 4.954670 2.647815 8.146745 6.891093 6.773130 5.984691 8.043248 6.548307 6.418758 2.174588 9.409727 6.817213 1.102893 5.985713 6.195264 7.567344 6.878829 6.930061 3.109384 2.537073 9.926148 9.455546 10.094807 7.920947 6.643492 6.513643 1.792695 0.000000 5.073654 4.229836 5.134361 4.916734 2.663707 8.570848 7.197178 7.507342 6.502081 8.685939 7.512056 6.195930 2.175187 10.125379 6.223857 1.102756 7.153788 7.053545 8.579129 6.856697 6.714165 2.533748 3.107884 10.698837 10.297212 10.669147 7.311762 5.824684 5.912828 1.793899 1.790730 0.000000 0.5476464 0.2718617 0.2113135 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= 201 201 201 201 201 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 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 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 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 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= 9316 NPrTT= 45532 LenC2= 8165 LenP2D= 24800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.64D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1445.95772489576 -1446.02636911085 -0.068644215090 -1446.31772963936 -0.291360528515 -1446.31884988146 -0.001120242096 -1446.38025136984 -0.061401488388 -1446.38412563683 -0.003874266983 -1446.38513933438 -0.001013697555 -1446.38520883778 -0.000069503392 -1446.38521724047 -0.000008402691 -1446.38543037730 -0.000213136836 -1446.38543123445 -0.000000857144 -1446.38543115105 0.000000083394 -1446.38543173182 -0.000000580770 -1446.38543176146 -0.000000029642 -1446.38543176629 -0.000000004830 -1446.38543176712 -0.000000000823 -1446.38543176717 -0.000000000053 -1446.38543176721 -0.000000000038 -1446.38543177 18 1.442324537318e+03 -6.398768594901e+03 2.016298209653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18948116e-01 8.02699064e-01 2.12617939e-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 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010160970 -0.019916813 -0.086106767 0.004888400 0.013676403 0.026904433 -0.011959650 0.016902583 0.008820384 -0.002160427 -0.019063430 0.023793899 0.025666951 0.015654739 0.014629824 -0.020025839 0.001638295 -0.001542035 0.034440105 -0.003521988 0.004348819 0.017248038 -0.016349082 -0.001665277 -0.048561009 -0.001372005 -0.001933149 -0.000023575 -0.005741712 -0.001095619 -0.001921737 0.015777477 0.004006676 -0.007933827 -0.016849771 0.015646383 0.009380736 0.008410887 0.005938814 -0.020062456 0.001857370 -0.001732266 0.010099554 -0.004856038 -0.004586426 0.005461365 0.005616279 0.003216521 0.000702008 -0.000505401 -0.000041782 -0.001165882 0.003161696 -0.002150609 -0.003475509 0.000902365 0.001387387 0.001760271 -0.004739097 -0.007124358 0.001347948 0.003373008 0.002472903 -0.002313065 0.001154290 0.000036134 0.001063859 0.000296957 -0.002422385 0.003188493 0.000274245 0.000475894 -0.001657492 0.001120209 0.001354238 -0.001526065 0.001371040 -0.000684327 -0.001582878 -0.005918949 0.000960270 -0.001250883 0.002452411 -0.002597720 0.000072268 0.001039326 0.004143037 0.001772367 0.005729639 -0.003124758 -0.003439847 0.001192203 0.001104779 0.001806807 -0.002767138 -0.002432918 0.086106767 0.013688671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1446.42486424921 -1446.42487965348 -0.000015404267 -1446.42487883505 0.000000818426 -1446.42487980906 -0.000000974001 -1446.42487981333 -0.000000004271 -1446.42487982783 -0.000000014500 -1446.42487982800 -0.000000000176 -1446.42487982799 0.000000000015 -1446.42487982803 -0.000000000045 -1446.42487983 9 1.440980394196e+03 -6.272209688273e+03 1.953920721711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -88.067629 -76.518563 -18.842715 -18.818062 -18.802279 -18.801996 -14.046917 -9.998799 -9.977786 -9.963218 -9.953535 -9.931466 -9.919383 -9.909905 -9.896553 -9.887088 -7.668252 -6.487000 -5.694905 -5.680808 -5.680516 -4.703446 -4.703203 -4.702784 -1.037333 -0.993631 -0.958213 -0.936765 -0.792153 -0.754583 -0.714314 -0.685522 -0.679884 -0.673132 -0.636104 -0.597440 -0.566921 -0.560080 -0.535570 -0.505293 -0.473013 -0.462567 -0.432944 -0.427765 -0.420027 -0.417512 -0.404812 -0.394793 -0.383978 -0.380417 -0.372341 -0.369580 -0.367531 -0.355165 -0.351493 -0.346693 -0.343461 -0.333480 -0.329611 -0.325071 -0.320538 -0.301093 -0.287494 -0.274441 -0.258810 -0.253631 -0.233745 -0.226515 -0.217168 -0.214637 -0.088520 -0.054302 -0.029259 -0.016875 0.004999 0.021532 0.029687 0.077211 0.078670 0.092441 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7.298140 22.304265 22.473072 22.480521 22.516763 22.604978 22.612909 22.619773 22.627561 22.720787 31.485798 41.429599 41.469598 41.488432 41.550788 166.644430 191.490001 121.096252 106.133159 29.116222 29.116133 29.117409 29.117410 22.047477 15.954096 15.955631 15.960349 15.960187 15.954120 15.955767 15.956554 15.956608 15.956658 18.392863 15.610768 17.447962 17.469681 17.470076 14.678610 14.674910 14.676926 2.361806 2.541765 2.651635 2.664893 2.340691 1.725773 1.799457 1.584364 1.554390 2.072082 1.560061 1.967884 1.791196 1.552855 1.833139 1.853499 1.674083 1.680396 1.403796 1.194336 1.530317 1.297992 1.591281 1.615777 1.135982 1.388415 1.275281 1.236296 1.541196 1.333671 1.567076 1.390321 1.770906 1.736045 1.304876 1.516758 2.095573 1.965544 1.901885 2.013870 2.121793 2.246473 2.027554 1.518943 1.854925 1.927516 3.252122 2.122844 2.659275 2.496670 2.818104 2.486971 2.202616 1.962940 1.346717 1.449339 1.508922 1.247597 1.387290 1.364249 1.265930 1.736081 1.150687 1.413220 1.009045 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57.387035 57.381519 57.392254 80.067403 105.851884 105.847468 105.843233 105.842674 431.504830 494.994022 1.440980394196D+03 PT9540.700S 2017-11-15T14:07:31.000+01:00 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 S P O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.126436 0.768600 -0.425446 -0.447267 -0.456788 -0.202674 -0.080053 0.059802 0.192315 0.264814 -0.781563 -0.248298 -0.212417 -0.774582 -0.670136 -0.670419 0.257817 0.242523 0.229915 0.225420 0.268049 0.227936 0.229028 0.260548 0.243791 0.243564 0.220545 0.242629 0.239337 0.207716 0.237021 0.234710 0.00000 -18.80200 -14.04692 -9.99880 -9.97779 -9.96322 -9.95354 -9.93147 -9.91938 -9.90991 -9.89655 -9.88709 -7.66825 -6.48700 -5.69490 -5.68081 -5.68052 -4.70345 -4.70320 -4.70278 -1.03733 -0.99363 -0.95821 -0.93676 -0.79215 -0.75458 -0.71431 -0.68552 -0.67988 -0.67313 -0.63610 -0.59744 -0.56692 -0.56008 -0.53557 -0.50529 -0.47301 -0.46257 -0.43294 -0.42777 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1.07756 1.08261 1.09075 1.09606 1.10909 1.11636 1.14027 1.16101 1.17751 1.20837 1.22063 1.25780 1.27878 1.28843 1.40239 1.55488 1.60357 1.71681 1.76769 4.57145 4.67508 4.78022 5.13274 5.14942 5.20506 6.28017 7.29814 22.30426 22.47307 22.48052 22.51676 22.60498 22.61291 22.61977 22.62756 22.72079 31.48580 41.42960 41.46960 41.48843 41.55079 166.64443 191.49000 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 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 -88.06763 -76.51856 -18.84271 -18.81806 -18.80228 -18.80200 -14.04692 -9.99880 -9.97779 -9.96322 -9.95354 -9.93147 -9.91938 -9.90991 -9.89655 -9.88709 -7.66825 -6.48700 -5.69490 -5.68081 -5.68052 -4.70345 -4.70320 -4.70278 -1.03733 -0.99363 -0.95821 -0.93676 -0.79215 -0.75458 -0.71431 -0.68552 -0.67988 -0.67313 -0.63610 -0.59744 -0.56692 -0.56008 -0.53557 -0.50529 -0.47301 -0.46257 -0.43294 -0.42777 -0.42003 -0.41751 -0.40481 -0.39479 -0.38398 -0.38042 -0.37234 -0.36958 -0.36753 -0.35516 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74115 1.22721 0.97908 1.00871 1.08597 0.91709 1.80437 1.80420 1.78429 0.21096 0.21085 0.21394 0.76036 0.75983 0.50853 0.89828 0.89218 0.40610 0.74235 1.22715 0.95633 1.02436 1.03166 0.47213 1.82662 1.82810 1.83103 0.16675 0.16604 0.16286 0.50738 0.52931 0.60260 0.40574 0.34323 0.29520 1.13242 0.85929 0.94553 0.92980 0.96996 1.17780 1.26091 0.24950 0.45666 0.47756 1.13248 0.85931 0.94611 0.95362 1.29218 0.97419 1.11825 0.51398 0.25067 0.42111 1.13248 0.85930 0.94566 0.96156 1.20226 1.01453 1.16913 0.45664 0.28238 0.44358 1.13264 0.85895 0.97815 0.92324 0.93806 1.15103 1.24972 0.20954 0.32597 0.44883 1.16027 0.82970 0.92877 0.83399 0.73837 1.03032 0.97681 0.08669 0.18506 0.31767 1.17428 0.81405 0.74718 0.39632 0.86830 0.91132 0.84697 -0.01486 -0.04140 0.24210 1.17439 0.81401 0.78819 0.24926 0.82567 0.87477 0.84205 -0.02411 0.06262 0.19438 1.17449 0.81397 0.77662 0.34898 0.91544 0.77349 0.82094 -0.09165 0.01696 0.19826 1.17418 0.81435 0.72330 0.71317 0.93693 0.86155 0.93646 0.21703 0.15131 0.22386 1.17448 0.81421 0.75469 0.60702 0.93856 0.64688 0.97478 0.09370 0.03334 0.20304 1.17447 0.81424 0.75118 0.60522 0.94555 0.70381 0.91547 0.12868 0.04148 0.13379 1.17415 0.81437 0.72516 0.71044 0.85937 0.94637 0.94318 0.13654 0.21774 0.22111 1.17423 0.81440 0.72763 0.67497 0.87706 0.90858 0.93444 0.13326 0.18405 0.21944 1.17422 0.81437 0.72771 0.67625 0.89024 0.91322 0.91533 0.16048 0.18931 0.19215 0.50649 0.24566 0.50669 0.24939 0.50986 0.27268 0.51422 0.25088 0.50807 0.23021 0.51164 0.26147 0.51410 0.25535 0.50443 0.24166 0.50686 0.25886 0.50432 0.24043 0.50604 0.28041 0.50708 0.25229 0.50820 0.26097 0.50641 0.28421 0.50800 0.25505 0.50807 0.25594 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 S P O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.213068 0.881142 -0.459435 -0.461908 -0.467522 -0.216138 -0.087652 0.055730 0.198757 0.252515 -0.752137 -0.240704 -0.213886 -0.748411 -0.648044 -0.653292 0.247847 0.243921 0.217461 0.234901 0.261715 0.226892 0.230546 0.253911 0.234281 0.255255 0.213556 0.240626 0.230835 0.209376 0.236947 0.235983 0.00000 -8.51071305e-01 1.06135325e+00 2.86458658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1632 2.6977 0.7281 3.5337 -92.0386 -96.9449 -118.1986 -2.3757 -0.4369 -2.1947 10.3555 5.4491 -15.8046 -2.3757 -0.4369 -2.1947 -175.5289 11.4545 -18.1123 3.8810 34.6344 -7.1108 -46.6080 3.6654 4.2874 -2.8760 -4093.9620 -1934.9492 -620.9396 51.0178 -25.9312 -12.4407 -81.1550 -33.7089 -57.0215 -1012.5430 -888.8085 -445.9461 -21.0406 -2.0805 9.3978 0 -1446.4248798 4.096E-9 1.128E-5 7.699041,4.0512971,-11.7503381,-1.7662651,-0.3248168,-1.6316862 C01 [X(C9H16N1O4P1S1)] -0.8510713 1.0613532 0.2864587 @ -0.000006580 -0.000009091 0.000011797 0.000007446 -0.000009754 -0.000017272 -0.000012467 0.000017371 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0.000000677 -0.000001349 -0.000005353 -0.000001152 0.000003157 -0.000003701 -0.000001588 -0.000000114 0.000000654 249.13936099999984 AuxInfo=1/0/N:15,16,11,14,12,13,8,10,9,7,4,5,6,3,2,1/E:(1,2)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.2,15.4,16.1/rA:32S1P4OOOON2C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3s7s8;s6s8;s8;s4;s5;s10;s12;s13;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000205853 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H16NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.13936099999984 0 1 AuxInfo=1/0/N:15,16,11,14,12,13,8,10,9,7,4,5,6,3,2,1/E:(1,2)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.2,15.4,16.1/rA:32S1P4OOOON2C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3s7s8;s6s8;s8;s4;s5;s10;s12;s13;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9946.inp" -scrdir="/scratch/" chk=000205853-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 000205853 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000274 0.000054 0.100839 0.030326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.8836950662 208 472 208 70 70 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 0 249.13936099999984 AuxInfo=1/0/N:15,16,11,14,12,13,8,10,9,7,4,5,6,3,2,1/E:(1,2)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.2,15.4,16.1/rA:32S1P4OOOON2C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3s7s8;s6s8;s8;s4;s5;s10;s12;s13;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057955 0.000000 3.252504 1.804462 0.000000 3.281442 1.705813 2.783527 0.000000 3.261665 1.710949 2.604563 2.557886 0.000000 4.992950 4.505472 3.553962 4.656006 5.939559 0.000000 3.760113 3.070502 2.393922 3.241879 4.555196 1.465639 0.000000 4.981218 4.129031 2.487392 4.796055 5.076258 2.289885 2.349725 0.000000 3.775580 2.773819 1.380781 3.397335 3.929888 2.213617 1.353231 1.443244 0.000000 5.573723 4.955373 3.560069 5.373414 6.148857 1.410963 2.335043 1.386240 2.227989 0.000000 5.792226 4.865111 3.091542 5.729436 5.394462 3.762533 3.783444 1.502137 2.626323 2.617908 0.000000 3.602136 2.781187 3.824727 1.506901 3.962589 4.545889 3.295222 5.371380 3.991679 5.591049 6.557055 0.000000 3.687656 2.756463 3.228118 3.996505 1.497496 6.709528 5.435433 5.471709 4.575979 6.686459 5.451947 5.339444 0.000000 6.947920 6.445476 5.020842 6.823565 7.620535 2.463639 3.724499 2.652237 3.715042 1.493590 3.391585 6.937431 8.092173 0.000000 3.934472 3.587175 5.026790 2.490319 4.493115 5.946234 4.702066 6.784222 5.368871 7.030618 7.924019 1.526972 5.806821 8.374489 0.000000 5.022540 4.022956 4.554708 4.907180 2.409865 8.087430 6.792685 6.789565 5.931769 8.042518 6.634439 6.297574 1.524756 9.436764 6.580184 0.000000 6.162111 4.904292 3.122634 5.616631 5.146575 4.349902 4.190431 2.161489 2.969316 3.323714 1.105117 6.600137 5.238827 4.131676 7.968174 6.241058 0.000000 5.425877 4.732458 3.104508 5.881454 5.149717 4.352929 4.183096 2.160848 2.953395 3.335281 1.105193 6.789099 4.935131 4.154614 8.040175 6.144704 1.777989 0.000000 6.745977 5.928463 4.163481 6.743661 6.497515 4.144485 4.506920 2.163747 3.521584 2.795135 1.103258 7.478095 6.515897 3.047362 8.880736 7.674174 1.787172 1.786921 0.000000 4.634274 3.563996 4.263149 2.047724 4.600213 4.576941 3.511356 5.534359 4.272579 5.635954 6.743369 1.102152 6.041592 6.892394 2.197639 6.917370 6.695874 7.137627 7.602860 0.000000 3.212798 2.831750 3.656024 2.141426 4.341522 3.763869 2.602944 4.855119 3.529881 4.912470 6.156029 1.104155 5.567207 6.211660 2.208755 6.718188 6.376871 6.374469 7.011135 1.793924 0.000000 3.143687 2.899451 3.630553 4.332779 2.131572 6.872004 5.604941 5.791775 4.863336 6.925906 5.862884 5.486402 1.107217 8.320571 5.800074 2.196412 5.841167 5.225883 6.899529 6.333828 5.586956 0.000000 4.065555 3.056193 2.869820 4.389060 2.121819 6.338335 5.211751 4.797509 4.147251 6.098742 4.551569 5.751664 1.105522 7.429824 6.450002 2.194365 4.319170 3.978020 5.579384 6.371390 5.858449 1.806754 0.000000 7.625937 6.967769 5.586177 7.093957 8.138713 2.782364 4.108619 3.346172 4.271900 2.155412 4.123851 7.106653 8.749204 1.105039 8.570895 10.039897 4.663683 5.019427 3.777404 6.892154 6.442832 9.054990 8.125163 0.000000 7.473449 6.909082 5.325586 7.428198 7.913048 3.393059 4.474983 2.838901 4.156618 2.140376 3.052820 7.718510 8.222633 1.102209 9.169082 9.517345 3.790339 3.804118 2.384456 7.700155 7.047805 8.491717 7.442219 1.789148 0.000000 7.056551 6.867031 5.599588 7.317346 8.170194 2.754540 4.094471 3.360222 4.273214 2.153943 4.154375 7.281719 8.606887 1.104771 8.637569 10.020034 5.025431 4.729041 3.804813 7.318006 6.433294 8.704495 7.988016 1.782980 1.789637 0.000000 4.682471 4.555680 5.882239 3.443083 5.579319 6.238286 5.161813 7.392606 6.028851 7.450709 8.637786 2.161419 6.883169 8.697097 1.106690 7.683662 8.742914 8.812810 9.535199 2.529394 2.571736 6.831503 7.497494 8.815783 9.575359 8.877195 0.000000 3.250323 3.395008 5.027264 2.819351 4.292478 6.202258 4.910501 6.903597 5.475842 7.230745 7.982085 2.183715 5.423452 8.604055 1.103470 6.234869 8.103486 7.949817 8.962559 3.114171 2.543495 5.224502 6.142026 8.929535 9.359875 8.792656 1.790150 0.000000 4.630002 3.977094 5.440862 2.703276 4.485699 6.723030 5.434533 7.369757 5.953088 7.726402 8.406434 2.178931 5.841228 9.098767 1.103477 6.374107 8.314274 8.532693 9.399387 2.552389 3.118597 5.953627 6.568156 9.254765 9.845022 9.455889 1.791187 1.796517 0.000000 5.646600 4.885279 5.264151 5.930551 3.386436 8.790693 7.560470 7.327608 6.609135 8.628009 6.994404 7.305592 2.163742 9.966635 7.583044 1.105747 6.628563 6.373780 7.975163 7.960945 7.649969 2.549863 2.540738 10.639138 9.952822 10.525349 8.679199 7.159502 7.416921 0.000000 5.682041 4.330533 4.627096 4.954670 2.647816 8.146745 6.891094 6.773130 5.984691 8.043248 6.548307 6.418759 2.174589 9.409727 6.817214 1.102894 5.985713 6.195264 7.567345 6.878830 6.930061 3.109384 2.537073 9.926148 9.455547 10.094807 7.920947 6.643493 6.513643 1.792695 0.000000 5.073654 4.229836 5.134361 4.916735 2.663708 8.570848 7.197178 7.507342 6.502082 8.685940 7.512056 6.195931 2.175187 10.125379 6.223857 1.102756 7.153788 7.053545 8.579130 6.856698 6.714165 2.533748 3.107884 10.698837 10.297213 10.669147 7.311762 5.824684 5.912828 1.793898 1.790731 0.000000 C9H16NO4PS 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 0 249.13936099999984 AuxInfo=1/0/N:15,16,11,14,12,13,8,10,9,7,4,5,6,3,2,1/E:(1,2)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.2,15.4,16.1/rA:32S1P4OOOON2C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3s7s8;s6s8;s8;s4;s5;s10;s12;s13;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5476464 0.2718617 0.2113136 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= 9316 NPrTT= 45532 LenC2= 8165 LenP2D= 24800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.64D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1445.98731047340 -1446.00255907773 -0.015248604333 -1446.33257238092 -0.330013303186 -1446.29417249689 0.038399884023 -1446.41954614959 -0.125373652695 -1446.42397797145 -0.004431821861 -1446.42460897258 -0.000631001133 -1446.42485268322 -0.000243710638 -1446.42488108122 -0.000028397998 -1446.42488471654 -0.000003635322 -1446.42492141987 -0.000036703329 -1446.42492191054 -0.000000490675 -1446.42492176240 0.000000148142 -1446.42492242491 -0.000000662511 -1446.42492244878 -0.000000023871 -1446.42492245010 -0.000000001320 -1446.42492245089 -0.000000000781 -1446.42492245094 -0.000000000051 -1446.42492245096 -0.000000000027 -1446.42492245092 0.000000000043 -1446.42492245 20 1.440980243149e+03 -6.272209500185e+03 1.953920639518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 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= 9.76D-15 1.01D-09 XBig12= 2.48D+02 6.59D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.76D-15 1.01D-09 XBig12= 1.89D+02 3.54D+00. 96 vectors produced by pass 2 Test12= 9.76D-15 1.01D-09 XBig12= 2.05D+00 1.69D-01. 96 vectors produced by pass 3 Test12= 9.76D-15 1.01D-09 XBig12= 1.42D-03 4.67D-03. 65 vectors produced by pass 4 Test12= 9.76D-15 1.01D-09 XBig12= 1.99D-07 5.37D-05. 10 vectors produced by pass 5 Test12= 9.76D-15 1.01D-09 XBig12= 1.08D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 9.76D-15 1.01D-09 XBig12= 1.23D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 462 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.540 -4.658 167.106 2.625 4.374 130.169 291.589 -16.784 294.162 3.895 28.392 292.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.100S 2017-11-15T14:15:02.000+01:00 -88.06765 -76.51857 -18.84271 -18.81806 -18.80228 -18.80199 -14.04691 -9.99879 -9.97779 -9.96322 -9.95353 -9.93146 -9.91938 -9.90991 -9.89655 -9.88708 -7.66827 -6.48701 -5.69492 -5.68082 -5.68053 -4.70345 -4.70321 -4.70279 -1.03733 -0.99363 -0.95821 -0.93676 -0.79215 -0.75458 -0.71432 -0.68552 -0.67988 -0.67314 -0.63610 -0.59744 -0.56692 -0.56008 -0.53557 -0.50529 -0.47301 -0.46257 -0.43295 -0.42777 -0.42003 -0.41751 -0.40481 -0.39479 -0.38398 -0.38041 -0.37234 -0.36958 -0.36753 -0.35516 -0.35149 -0.34669 -0.34346 -0.33348 -0.32961 -0.32507 -0.32054 -0.30110 -0.28749 -0.27444 -0.25881 -0.25363 -0.23374 -0.22652 -0.21718 -0.21465 -0.08852 -0.05430 -0.02928 -0.01688 0.00500 0.02152 0.02968 0.07721 0.07867 0.09244 0.09532 0.10088 0.11026 0.11584 0.12005 0.12627 0.12953 0.14553 0.14637 0.15685 0.16373 0.16661 0.16757 0.17233 0.17559 0.18295 0.18720 0.18999 0.19409 0.19650 0.20203 0.22363 0.23276 0.24331 0.24977 0.25369 0.26610 0.27153 0.27526 0.28093 0.28317 0.28720 0.29311 0.30036 0.30628 0.31526 0.32906 0.33677 0.34457 0.35864 0.36984 0.37597 0.39169 0.42215 0.42781 0.43109 0.45221 0.45441 0.47057 0.48463 0.49187 0.50460 0.52144 0.53557 0.56208 0.58476 0.58799 0.60279 0.61436 0.65093 0.66522 0.67018 0.69667 0.71559 0.73855 0.76202 0.80095 0.80602 0.81809 0.85419 0.86538 0.87228 0.88769 0.89264 0.90121 0.91353 0.93956 0.94910 0.97222 0.99671 1.00765 1.02765 1.04186 1.05421 1.06858 1.07756 1.08260 1.09073 1.09605 1.10909 1.11634 1.14027 1.16101 1.17751 1.20839 1.22064 1.25780 1.27878 1.28841 1.40238 1.55488 1.60357 1.71680 1.76769 4.57143 4.67507 4.78023 5.13272 5.14942 5.20505 6.28015 7.29812 22.30427 22.47307 22.48051 22.51677 22.60498 22.61290 22.61977 22.62757 22.72079 31.48580 41.42960 41.46960 41.48844 41.55079 166.64442 191.48998 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 S P O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H -0.212854 0.880717 -0.459443 -0.461815 -0.467512 -0.216144 -0.087588 0.055648 0.198671 0.252572 -0.752142 -0.240427 -0.213833 -0.748444 -0.648091 -0.653294 0.247857 0.243921 0.217470 0.234872 0.261662 0.226877 0.230536 0.253917 0.234290 0.255261 0.213536 0.240645 0.230822 0.209376 0.236949 0.235988 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 S P O O O O N C C C C C C C C C -0.212854 0.880717 -0.459443 -0.461815 -0.467512 -0.216144 -0.087588 0.055648 0.198671 0.252572 -0.042894 0.256107 0.243581 -0.004976 0.036912 0.029019 0.00000 -8.28544733e-01 -1.09392261e+00 -2.23358705e-01 1.94539845e+02 -4.65842935e+00 1.67106154e+02 2.62549606e+00 4.37365929e+00 1.30168816e+02 -10.9110 -6.5707 -0.0025 -0.0018 0.0009 8.2845 26.3564 29.3867 39.1533 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 26.1343 29.3851 39.1188 46.5387 50.4521 68.4339 72.0997 80.5783 95.5731 102.7811 133.4623 140.2637 151.6457 200.4599 218.2687 226.6692 242.3476 256.6906 275.9628 290.3971 306.3627 319.0975 363.3899 404.1783 414.9085 430.8806 520.6575 569.8966 580.1065 624.9512 682.6696 686.0760 694.8466 721.3745 767.9082 790.9943 811.0944 864.6456 869.7319 890.4867 917.5902 952.5051 1001.6006 1020.8152 1041.2333 1051.7290 1093.6569 1106.9717 1116.5188 1134.1383 1145.1465 1161.1185 1242.0961 1253.5434 1265.0369 1351.6777 1355.7256 1392.0023 1395.0616 1397.1180 1409.7630 1415.7108 1435.3380 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