Gaussian 09 GINC-KIMIK2032 CBGUSER 000273996 EM64L-G09RevD.01 12-Mar-2018 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 232.15069999999992 0 1 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18406.inp" -scrdir="/scratch/" chk=000273996.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 000273996 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 14 14 15 15 16 16 17 18 14 18 13 28 13 5 12 17 7 8 12 9 13 10 19 11 20 11 21 22 23 15 17 16 24 18 25 26 27 1.4149 1.3956 1.3826 0.9976 1.2114 1.3453 1.2992 1.3029 1.4091 1.405 1.4822 1.4091 1.4775 1.3955 1.0932 1.3934 1.0958 1.4 1.0913 1.0897 1.1057 1.3746 1.4527 1.4404 1.0753 1.371 1.0734 1.1037 1.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 5 4 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 4 4 6 2 2 3 1 1 15 14 14 16 15 15 18 5 5 14 1 1 16 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 28 12 17 8 12 12 9 13 13 10 19 19 11 20 20 11 21 21 10 22 22 6 23 23 3 7 7 15 17 17 16 24 24 18 25 25 14 26 26 16 27 27 105.4657 111.6858 123.4168 123.0491 119.4227 121.134 119.4326 119.5465 125.0069 115.442 120.4834 119.3321 120.1813 120.557 119.0697 120.3733 120.2021 119.834 119.9638 119.7871 120.0553 120.1573 118.2599 126.3674 115.369 118.1018 113.6368 128.2614 110.0372 113.1251 136.8377 106.8338 127.12 126.0461 106.8839 125.1477 127.9684 118.1984 126.6367 115.1649 110.7795 113.0301 136.1905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 28 28 12 5 5 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 19 19 7 7 20 20 8 8 21 21 1 1 17 17 1 1 15 15 14 14 24 24 15 15 25 25 1 1 1 1 2 2 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 14 14 18 18 13 13 5 12 12 17 17 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 17 16 27 3 7 17 6 23 14 26 9 13 9 13 10 19 10 19 4 23 4 23 11 20 11 20 2 3 2 3 11 21 11 21 10 22 10 22 9 22 9 22 16 24 16 24 5 26 5 26 18 25 18 25 1 27 1 27 -0.0023 179.9554 -0.0139 -179.995 0.5584 -179.5232 102.106 170.7238 -10.007 170.508 -9.3975 -0.1703 179.0134 178.6339 -2.1823 0.2613 -179.0822 -178.5635 2.093 135.1234 -44.2254 -46.0725 134.5787 -0.1396 179.8072 -179.3993 0.5475 0.458 -179.6338 179.6716 -0.4201 -0.0422 -179.9115 179.2957 -0.5737 0.36 -179.8209 -179.5862 0.233 -0.2691 179.912 179.6001 -0.2189 0.0166 179.891 -179.9266 -0.0522 177.16 -2.9237 -2.898 177.0182 -0.0247 179.9348 -179.9008 0.0586 0.024 179.9988 -179.9339 0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 8256 NPrTT= 43186 LenC2= 6882 LenP2D= 22518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.01045 0.01149 0.01389 0.01516 0.01707 0.01765 0.01803 0.01921 0.01927 0.01977 0.02053 0.02073 0.02085 0.02101 0.02122 0.02126 0.02135 0.02242 0.02318 0.02787 0.03701 0.04783 0.05407 0.05963 0.13908 0.14819 0.15893 0.15927 0.15998 0.16000 0.16001 0.16009 0.16037 0.16258 0.18739 0.21778 0.21998 0.22311 0.22537 0.22841 0.23865 0.24387 0.24688 0.24973 0.25077 0.25650 0.27504 0.32972 0.33286 0.34158 0.34458 0.34657 0.34821 0.34954 0.35289 0.36615 0.36830 0.37333 0.37808 0.38650 0.39199 0.41138 0.42339 0.43144 0.43769 0.43917 0.45514 0.45825 0.46730 0.47689 0.48187 0.49527 0.50024 0.65937 0.66844 0.71035 0.92311 RFO step: Lambda=-2.25250957D-07. 1 2 3 0.00205117 0.00000259 0.00000000 0.00000162 0.00000021 0.00000021 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 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 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 2.68544 2.64282 2.65303 1.88177 2.37597 2.70028 2.50159 2.50444 2.71929 2.69929 2.78672 2.69149 2.82768 2.65352 2.06733 2.65499 2.06802 2.67770 2.07031 2.06908 2.07003 2.64210 2.72059 2.71813 2.05495 2.62760 2.05615 2.08426 2.05327 1.86012 1.88493 1.94363 1.93715 2.05827 2.16750 2.05742 2.08305 2.22117 1.97897 2.12745 2.04460 2.11114 2.12139 2.05196 2.10983 2.09262 2.09286 2.09771 2.08359 2.09553 2.10407 2.08983 2.10984 2.08351 2.09012 2.02012 2.17295 1.90108 2.02615 2.35596 1.87321 2.17880 2.23118 1.86681 2.21648 2.19990 2.10410 2.12534 2.05374 1.92356 2.02004 2.33958 -0.00046 3.14127 0.00031 -3.14141 -0.00017 -3.14073 3.13648 3.14086 -0.00157 3.14047 -0.00005 -0.00038 3.14069 3.13976 -0.00236 -0.00003 3.14102 -3.14027 0.00079 3.13431 -0.00646 -0.00874 3.13368 0.00047 -3.14106 -3.14067 0.00099 -0.00669 3.13600 3.13441 -0.00610 0.00037 -3.14117 -3.14066 0.00098 -0.00013 3.14145 3.14139 -0.00021 -0.00029 3.14131 3.14125 -0.00033 0.00044 3.14144 -3.14133 -0.00033 3.13918 -0.00343 -0.00222 3.13835 -0.00024 3.14105 -3.14122 0.00008 -0.00005 -3.14148 -3.14134 0.00041 0.00000 -0.00004 0.00001 -0.00001 -0.00003 -0.00011 0.00021 0.00006 0.00001 0.00004 -0.00010 0.00005 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00008 0.00007 -0.00001 0.00001 0.00000 -0.00008 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00005 -0.00005 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00013 -0.00018 0.00008 0.00007 -0.00007 0.00000 -0.00007 -0.00008 -0.00022 -0.00024 -0.00006 0.00004 0.00015 0.00006 0.00017 0.00011 0.00008 0.00009 0.00006 0.00089 0.00102 0.00091 0.00104 -0.00011 -0.00011 -0.00021 -0.00020 -0.00012 -0.00005 -0.00002 0.00005 -0.00018 -0.00017 -0.00016 -0.00014 0.00004 0.00002 0.00004 0.00002 0.00011 0.00013 0.00009 0.00011 0.00013 0.00005 0.00020 0.00012 0.00027 0.00010 0.00020 0.00002 -0.00008 -0.00004 0.00000 0.00004 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00009 0.00004 -0.00002 -0.00001 -0.00027 0.00034 0.00012 0.00006 0.00011 -0.00035 0.00015 -0.00004 -0.00009 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00010 -0.00002 0.00006 -0.00010 0.00003 -0.00016 0.00005 0.00011 0.00003 -0.00018 0.00016 0.00007 -0.00003 -0.00004 -0.00003 0.00009 -0.00006 0.00003 0.00002 -0.00005 0.00005 -0.00031 0.00025 -0.00013 -0.00002 0.00015 -0.00003 0.00024 -0.00021 0.00003 -0.00009 0.00006 -0.00006 0.00005 0.00002 -0.00013 -0.00007 0.00020 0.00005 -0.00002 -0.00002 0.00098 0.00045 -0.00071 -0.00051 0.00012 -0.00017 0.00155 -0.00072 0.00011 0.00152 -0.00121 -0.00008 -0.00014 -0.00029 -0.00035 0.00016 0.00047 0.00036 0.00066 0.00139 0.00057 0.00118 0.00036 -0.00016 -0.00014 -0.00010 -0.00008 0.00072 0.00042 0.00066 0.00036 -0.00001 -0.00020 -0.00032 -0.00052 0.00031 0.00020 0.00029 0.00018 -0.00023 -0.00011 -0.00003 0.00008 -0.00088 -0.00024 -0.00021 0.00043 -0.00043 0.00218 -0.00114 0.00148 0.00044 0.00059 -0.00022 -0.00008 0.00018 -0.00008 0.00003 -0.00022 -0.00001 -0.00012 0.00006 -0.00003 -0.00001 -0.00035 0.00041 0.00012 0.00007 0.00010 -0.00042 0.00016 -0.00007 -0.00012 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00006 -0.00010 0.00001 0.00008 -0.00012 0.00004 -0.00018 0.00008 0.00010 0.00002 -0.00023 0.00020 0.00006 -0.00003 -0.00003 -0.00003 0.00009 -0.00006 0.00004 0.00001 -0.00006 0.00007 -0.00036 0.00029 -0.00008 -0.00008 0.00015 -0.00001 0.00026 -0.00025 0.00003 -0.00008 0.00005 -0.00007 0.00003 0.00005 -0.00015 -0.00007 0.00022 0.00007 -0.00006 -0.00002 0.00085 0.00027 -0.00063 -0.00044 0.00006 -0.00016 0.00148 -0.00080 -0.00011 0.00128 -0.00126 -0.00004 0.00001 -0.00023 -0.00018 0.00027 0.00055 0.00044 0.00072 0.00227 0.00159 0.00209 0.00141 -0.00027 -0.00025 -0.00031 -0.00029 0.00060 0.00036 0.00064 0.00041 -0.00019 -0.00037 -0.00048 -0.00066 0.00035 0.00022 0.00033 0.00020 -0.00012 0.00001 0.00006 0.00019 -0.00075 -0.00019 -0.00001 0.00055 -0.00016 0.00228 -0.00094 0.00150 0.00036 0.00054 -0.00022 -0.00004 0.00018 -0.00006 -0.00001 -0.00024 2.68543 2.64271 2.65310 1.88174 2.37596 2.69993 2.50200 2.50455 2.71936 2.69939 2.78629 2.69165 2.82761 2.65340 2.06736 2.65499 2.06799 2.67771 2.07031 2.06909 2.07004 2.64210 2.72053 2.71812 2.05494 2.62763 2.05614 2.08428 2.05325 1.86011 1.88499 1.94353 1.93716 2.05835 2.16738 2.05745 2.08288 2.22125 1.97906 2.12747 2.04437 2.11135 2.12145 2.05193 2.10980 2.09259 2.09295 2.09765 2.08364 2.09554 2.10401 2.08991 2.10948 2.08380 2.09004 2.02004 2.17310 1.90107 2.02641 2.35571 1.87323 2.17872 2.23123 1.86674 2.21650 2.19995 2.10395 2.12527 2.05396 1.92363 2.01999 2.33957 0.00039 3.14154 -0.00032 3.14134 -0.00011 -3.14089 3.13796 3.14006 -0.00168 -3.14143 -0.00131 -0.00042 3.14069 3.13954 -0.00254 0.00023 3.14157 -3.13982 0.00151 3.13658 -0.00487 -0.00665 3.13509 0.00020 -3.14131 -3.14098 0.00070 -0.00609 3.13636 3.13504 -0.00569 0.00018 -3.14154 -3.14114 0.00032 0.00022 -3.14151 -3.14146 -0.00001 -0.00041 3.14132 3.14131 -0.00014 -0.00031 3.14125 -3.14134 0.00021 3.13902 -0.00116 -0.00316 3.13985 0.00011 -3.14159 -3.14144 0.00004 0.00013 -3.14154 -3.14135 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000029 0.007811 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.676419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 14 14 15 15 16 16 17 18 14 18 13 28 13 5 12 17 7 8 12 9 13 10 19 11 20 11 21 22 23 15 17 16 24 18 25 26 27 1.4211 1.3985 1.4039 0.9958 1.2573 1.4289 1.3238 1.3253 1.439 1.4284 1.4747 1.4243 1.4963 1.4042 1.094 1.405 1.0943 1.417 1.0956 1.0949 1.0954 1.3981 1.4397 1.4384 1.0874 1.3905 1.0881 1.1029 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 13 5 4 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 4 4 6 2 2 3 1 1 15 14 14 16 15 15 18 5 5 14 1 1 16 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 28 12 17 8 12 12 9 13 13 10 19 19 11 20 20 11 21 21 10 22 22 6 23 23 3 7 7 15 17 17 16 24 24 18 25 25 14 26 26 16 27 27 106.5771 107.9986 111.3618 110.9905 117.9299 124.1886 117.8814 119.3501 127.2635 113.3864 121.8938 117.1467 120.9595 121.5468 117.5686 120.8846 119.8983 119.9118 120.1899 119.3811 120.0648 120.5541 119.7385 120.8852 119.3763 119.7549 115.7443 124.5008 108.9236 116.0898 134.9865 107.3268 124.8359 127.8373 106.9604 126.9947 126.0449 120.5563 121.7729 117.6708 110.212 115.7399 134.0482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 28 28 12 5 5 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 19 19 7 7 20 20 8 8 21 21 1 1 17 17 1 1 15 15 14 14 24 24 15 15 25 1 1 1 1 2 2 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 14 14 18 18 13 13 5 12 12 17 17 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 15 17 16 27 3 7 17 6 23 14 26 9 13 9 13 10 19 10 19 4 23 4 23 11 20 11 20 2 3 2 3 11 21 11 21 10 22 10 22 9 22 9 22 16 24 16 24 5 26 5 26 18 25 18 25 1 27 1 -0.0264 179.9816 0.0177 180.0105 -0.0097 -179.9503 179.7071 179.9578 -0.0902 -180.0641 -0.003 -0.0217 179.9482 179.895 -0.135 -0.002 179.9672 -179.9241 0.0451 179.5827 -0.37 -0.5006 179.5468 0.0268 -179.9694 -179.9471 0.0567 -0.3833 179.6793 179.5882 -0.3492 0.0214 -179.9758 -179.9466 0.0562 -0.0075 -180.008 -180.0114 -0.0119 -0.0166 179.9839 179.9806 -0.0189 0.025 179.991 -179.9852 -0.0192 179.8619 -0.1968 -0.1274 179.814 -0.0139 -180.0309 -179.9786 0.0044 -0.0026 -179.9935 -179.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.400535 0.000000 8.508326 2.226447 0.000000 4.719327 3.542555 5.299351 0.000000 3.589182 4.244978 6.260435 1.345264 0.000000 6.938616 2.842407 3.694579 2.389270 3.657457 0.000000 7.756071 2.394262 2.422212 3.564634 4.778610 1.409116 0.000000 7.651176 4.245802 4.851645 2.938698 4.195286 1.405029 2.430002 0.000000 9.078418 3.660758 2.851131 4.747825 6.032272 2.435035 1.409082 2.794198 0.000000 8.979795 5.058193 5.070743 4.293340 5.575460 2.431208 2.805285 1.395488 2.416553 0.000000 9.625424 4.826320 4.244283 5.042474 6.366198 2.812494 2.433844 2.423391 1.393434 1.399959 0.000000 5.585341 2.563082 4.232895 1.299221 2.328695 1.482244 2.518432 2.493577 3.802763 3.780189 4.294347 0.000000 7.581299 1.382608 1.211424 4.109835 5.101824 2.560693 1.477453 3.822046 2.440716 4.278861 3.741133 3.024012 0.000000 1.414898 5.818700 7.970441 3.629522 2.365764 5.937204 6.910199 6.538128 8.220797 7.902625 8.656473 4.554859 6.930454 0.000000 2.285692 6.846606 9.024040 4.412470 3.078561 6.716645 7.809763 7.158736 9.098195 8.538781 9.420451 5.332355 7.939990 1.374641 0.000000 2.277108 7.927508 10.123863 5.744689 4.417217 8.060322 9.088625 8.555560 10.402701 9.932394 10.781524 6.655677 9.097744 2.260827 1.440435 0.000000 2.393082 4.543225 6.629144 2.327916 1.302939 4.579354 5.508357 5.263772 6.806873 6.602758 7.277782 3.247443 5.568309 1.452718 2.629311 3.709343 0.000000 1.395646 7.659903 9.811127 5.847239 4.602022 8.129670 9.018049 8.765629 10.349080 10.120830 10.846498 6.736948 8.870382 2.236720 2.258694 1.371025 3.570238 0.000000 7.305534 4.906972 5.814683 2.723823 3.804441 2.161925 3.418364 1.093163 3.887299 2.162462 3.415007 2.690524 4.715566 6.101600 6.567261 7.981153 4.961786 8.316826 0.000000 9.792280 3.972115 2.509719 5.674352 6.923836 3.423242 2.164869 3.889938 1.095779 3.413566 2.164829 4.680466 2.603579 9.025396 9.964075 11.227716 7.602212 11.093518 4.983015 0.000000 9.633286 6.128172 6.139286 4.988797 6.206180 3.418090 3.896574 2.157209 3.405581 1.091296 2.162617 4.649753 5.369789 8.507368 9.041633 10.444619 7.277723 10.715955 2.487987 4.315813 0.000000 10.684215 5.782988 4.894978 6.109043 7.436531 3.902196 3.420942 3.410923 2.156403 2.163361 1.089703 5.383994 4.597085 9.724542 10.483470 11.847436 8.343858 11.911372 4.315092 2.493261 2.492456 0.000000 5.620252 2.114522 4.011009 2.148082 2.711365 2.196375 2.816512 3.348931 4.171383 4.538959 4.870427 1.105720 2.880880 4.653148 5.394029 6.653158 3.476939 6.723901 3.613833 4.902119 5.456588 5.940786 0.000000 3.327630 7.017953 9.158258 4.348574 3.081725 6.555902 7.746112 6.848910 8.983111 8.216214 9.190526 5.229375 8.024927 2.197691 1.075261 2.248073 3.086201 3.296320 6.158470 9.904948 8.639126 10.236667 5.318205 0.000000 3.318185 8.895290 11.103097 6.648058 5.314171 8.949376 10.020480 9.376662 11.325302 10.752220 11.656110 7.549407 10.064682 3.293194 2.237660 1.073367 4.724712 2.200586 8.737811 12.173354 11.212243 12.717214 7.525272 2.691092 0.000000 2.496770 4.235643 6.220676 2.710992 2.152220 4.674859 5.384052 5.499907 6.666635 6.751970 7.262480 3.478979 5.264996 2.166123 3.508886 4.346467 1.103690 3.863026 5.373433 7.359013 7.500509 8.304954 3.708883 4.117126 5.410124 0.000000 2.062330 8.318100 10.425074 6.747934 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22.42910 22.48230 22.56314 22.56638 22.56825 22.59964 22.62205 22.67039 22.69601 22.71655 22.78585 31.41450 31.53050 41.46624 41.50484 41.55011 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 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13240 0.85925 0.95970 0.89293 1.02966 1.20500 1.18522 0.18921 0.43919 0.34901 1.13231 0.85942 0.94810 0.88328 1.13118 1.10647 1.22884 0.34530 0.34640 0.48186 1.13244 0.85923 0.97196 0.83783 1.19725 1.16283 1.05194 0.34385 0.34333 0.32256 1.15974 0.83035 0.89302 0.73389 0.89074 1.12481 0.90351 -0.05924 0.28051 0.27869 1.15972 0.83037 0.89101 0.73439 0.90682 0.89485 1.11976 -0.02047 0.25823 0.26263 1.17435 0.81380 0.75873 0.43033 0.90919 0.89122 0.80867 -0.14266 -0.05110 0.09314 1.17427 0.81386 0.74949 0.46744 0.93199 0.86744 0.83957 -0.11235 0.04138 0.15037 1.17437 0.81399 0.75577 0.53633 0.93618 0.87661 0.81188 0.13942 0.09908 0.20869 1.17438 0.81398 0.75612 0.55000 0.92487 0.88985 0.80121 0.13271 0.10574 0.19586 1.17441 0.81410 0.76018 0.51188 0.91761 0.89829 0.79683 -0.01995 0.17784 0.19018 1.17438 0.81414 0.75638 0.51522 0.93754 0.88444 0.80354 0.13400 0.05508 0.14941 1.17437 0.81401 0.76752 0.51410 0.87744 0.93745 0.77697 0.04104 0.19351 0.21832 1.17455 0.81375 0.80759 0.19916 0.79448 0.88593 0.80151 0.09252 0.14774 0.15654 1.17444 0.81404 0.77784 0.31619 0.88689 0.85506 0.80156 -0.11841 0.19132 -0.04548 1.17431 0.81421 0.75288 0.51180 0.88638 0.81676 0.94411 0.04882 0.23750 0.17911 1.17435 0.81423 0.75691 0.46899 0.92705 0.80958 0.90598 0.11546 0.23573 0.05306 1.17434 0.81420 0.76462 0.50831 0.88660 0.80207 0.92355 0.07980 0.19495 0.19724 1.17444 0.81415 0.77666 0.44407 0.75603 0.85964 0.94204 0.06968 0.22633 0.11146 0.51284 0.22185 0.51039 0.21656 0.51703 0.24426 0.51741 0.24117 0.50222 0.22747 0.51363 0.20427 0.51626 0.22025 0.50595 0.24163 0.51893 0.21358 0.46637 0.14565 1.1497 0.0744 -1.0420 1.5534 -86.8209 -99.2154 -102.1312 12.7287 4.9192 3.4518 9.2349 -3.1596 -6.0753 12.7287 4.9192 3.4518 119.4067 1.7174 -40.5365 -11.2965 -47.8839 -44.9954 28.1700 -4.2711 -19.4093 9.8132 -7006.4315 -835.4454 -538.4733 213.9183 83.8913 -155.7911 -180.4517 -4.5773 -229.8441 -1607.1062 -1470.5214 -229.3212 -69.4109 70.0488 -40.1818 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 0 232.15069999999992 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.074057 0.000000 10.148898 2.303021 0.000000 4.685508 4.077420 5.749267 0.000000 3.652833 4.478593 6.497402 1.428925 0.000000 7.106933 2.979828 3.774064 2.421513 3.667835 0.000000 8.413562 2.456623 2.439499 3.757322 4.847412 1.438986 0.000000 7.228586 4.400940 4.894392 2.801606 4.225225 1.428402 2.456933 0.000000 9.575808 3.708250 2.787069 4.891682 6.113189 2.471509 1.424276 2.806213 0.000000 8.551802 5.193924 5.070227 4.205374 5.629386 2.476186 2.845405 1.404181 2.436222 0.000000 9.648677 4.917464 4.191085 5.082936 6.448768 2.865223 2.469082 2.441949 1.404962 1.416976 0.000000 5.856707 2.815515 4.430381 1.323782 2.274262 1.474667 2.574905 2.486981 3.854025 3.795720 4.337860 0.000000 8.910099 1.403925 1.257309 4.494014 5.257353 2.630056 1.496344 3.886027 2.441206 4.332808 3.766872 3.173773 0.000000 1.421075 6.711082 8.839674 3.636584 2.401881 6.022096 7.246333 6.361184 8.486969 7.740960 8.712571 4.671496 7.617362 0.000000 2.294114 6.834731 9.085375 4.511691 3.105574 6.743178 7.812869 7.311732 9.146358 8.714084 9.551952 5.296477 7.927745 1.398141 0.000000 2.287566 8.265690 10.522205 5.814149 4.452013 8.116969 9.227412 8.591099 10.543689 9.983684 10.890479 6.689667 9.366049 2.285076 1.438370 0.000000 2.427258 5.800879 7.779244 2.270452 1.325291 4.689529 5.986360 4.933886 7.160832 6.306709 7.308556 3.434250 6.529683 1.439672 2.621718 3.715971 0.000000 1.398521 8.885459 11.062180 5.860304 4.662146 8.266249 9.506124 8.510853 10.735493 9.860623 10.904464 6.931243 9.852749 2.260387 2.273578 1.390468 3.599018 0.000000 6.398168 5.065012 5.867011 2.395447 3.787085 2.159424 3.436199 1.093984 3.900023 2.179224 3.440956 2.637896 4.776889 5.675370 6.758484 7.949749 4.236398 7.729568 0.000000 10.540651 3.954388 2.366818 5.860101 7.004064 3.449153 2.160760 3.900339 1.094348 3.436784 2.179441 4.729860 2.556708 9.399707 9.968759 11.386386 8.115403 11.658010 4.993996 0.000000 8.844776 6.272398 6.136021 4.829276 6.252199 3.463226 3.940946 2.169386 3.431449 1.095559 2.183885 4.656316 5.427676 8.184548 9.266768 10.461820 6.746873 10.200586 2.513307 4.348668 0.000000 10.665706 5.859119 4.808558 6.149891 7.529184 3.960121 3.457512 3.437156 2.171192 2.187244 1.094912 5.432661 4.611916 9.768642 10.634210 11.963042 8.354027 11.942305 4.352806 2.515245 2.524501 0.000000 6.075136 2.063063 4.084582 2.107378 2.438078 2.226968 2.830453 3.478226 4.241386 4.691843 5.002748 1.095412 2.869564 4.755154 5.090090 6.525254 3.751334 6.983895 3.729475 4.936992 5.628755 6.084514 0.000000 3.339861 6.126223 8.417245 4.470623 3.051048 6.473659 7.392381 7.237685 8.777126 8.636720 9.332898 4.999157 7.319172 2.207778 1.087434 2.273843 3.039676 3.331090 6.836542 9.517061 9.299722 10.426689 4.580397 0.000000 3.335451 8.886145 11.175267 6.769225 5.370861 9.006197 10.045755 9.564720 11.395889 10.964468 11.818237 7.553144 10.064132 3.339762 2.266342 1.088069 4.751025 2.213088 8.968196 12.193792 11.481417 12.899996 7.277383 2.760179 0.000000 2.594175 6.399854 8.193815 2.450196 2.124203 4.774049 6.170483 4.689659 7.195333 5.978553 7.128361 3.763513 6.937023 2.182644 3.536813 4.409614 1.102945 3.956710 3.812170 8.216777 6.251043 8.117927 4.342659 4.095047 5.488693 0.000000 2.110989 9.945236 12.101070 6.776006 5.653384 9.195941 10.475096 9.338602 11.667189 10.655275 11.759648 7.904535 10.881730 3.264732 3.351624 2.283590 4.506416 1.086542 8.493778 12.615808 10.916203 12.775590 8.017396 4.393263 2.787892 4.681820 0.000000 8.739541 0.995787 2.340073 4.991352 5.235569 3.964164 3.292937 5.377993 4.395941 6.102985 5.696103 3.769871 1.956157 7.343698 7.303058 8.708044 6.558982 9.446063 6.060408 4.429654 7.191601 6.567099 2.910865 6.489549 9.232037 7.239916 10.522258 0.000000 0.9981869 0.1461638 0.1274959 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= 189 189 190 191 191 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 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= 8256 NPrTT= 43186 LenC2= 6798 LenP2D= 22178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.162618303422 -835.118376147676 0.044242155745 -835.312182387605 -0.193806239929 -835.347751339369 -0.035568951764 -835.413057237677 -0.065305898308 -835.420012258645 -0.006955020968 -835.422489433357 -0.002477174711 -835.422609210514 -0.000119777157 -835.422653905392 -0.000044694878 -835.422656895589 -0.000002990197 -835.422659871990 -0.000002976401 -835.422659839602 0.000000032388 -835.422660084392 -0.000000244790 -835.422660132507 -0.000000048114 -835.422660160041 -0.000000027534 -835.422660162394 -0.000000002353 -835.422660162444 -0.000000000050 -835.422660162462 -0.000000000018 -835.422660162 18 8.323189468508e+02 -4.224697996340e+03 1.419976089325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52319319e-01 2.92702951e-02 -4.09938083e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000334986 -0.000957757 -0.003493342 0.027416059 0.007344200 -0.002003023 -0.057337600 0.027018446 0.031671395 -0.000301119 -0.007712590 -0.001503566 -0.001685602 -0.002636125 -0.007490153 0.016080741 0.006654364 0.000427326 -0.010475978 0.004444620 0.002099383 0.007255431 -0.007571595 -0.003021681 -0.009293881 0.005694494 0.005260586 -0.001141811 -0.010474297 -0.005273576 -0.010904509 -0.003246519 0.000980874 -0.014433344 0.005868572 -0.005131910 0.034684048 -0.018108587 -0.020231460 -0.019947220 0.002737329 0.017135430 0.010001347 0.000212846 -0.005437984 -0.004837607 -0.002877649 -0.007503379 0.018883590 0.004044981 0.001629626 -0.000032999 0.002784169 0.010196686 0.001532060 0.001120208 -0.000121693 0.001554760 0.000771100 0.000310199 -0.000562415 -0.002418649 -0.001558684 -0.003373053 -0.001213056 0.000055305 0.008911424 -0.006724032 -0.000670975 -0.004797534 -0.002621067 -0.006792081 0.009982697 0.000413688 -0.004115899 -0.004924160 -0.002690740 -0.001585675 0.013019924 0.003840631 0.006605632 -0.004938264 -0.003696985 -0.000437360 0.057337600 0.011548277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.441452484321 -835.441655905414 -0.000203421093 -835.441658130690 -0.000002225276 -835.441658360490 -0.000000229800 -835.441677524949 -0.000019164459 -835.441677651462 -0.000000126513 -835.441677605955 0.000000045507 -835.441677726060 -0.000000120104 -835.441677734095 -0.000000008036 -835.441677734613 -0.000000000518 -835.441677734668 -0.000000000055 -835.441677734708 -0.000000000040 -835.441677735 12 8.315977192712e+02 -4.179455010454e+03 1.397913468005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.844743 -18.817570 -18.768858 -14.027398 -14.026889 -10.045320 -9.975646 -9.973230 -9.952579 -9.943588 -9.941543 -9.938042 -9.926888 -9.925549 -9.925016 -9.923436 -9.922563 -9.917723 -1.032878 -1.022996 -0.938766 -0.914028 -0.805633 -0.781142 -0.745998 -0.715362 -0.708409 -0.688018 -0.619513 -0.601320 -0.576473 -0.556615 -0.541920 -0.519976 -0.505339 -0.482497 -0.470527 -0.461117 -0.436949 -0.425777 -0.413353 -0.411133 -0.405676 -0.403082 -0.392945 -0.385622 -0.378119 -0.368953 -0.364241 -0.352363 -0.338174 -0.336040 -0.326841 -0.317972 -0.289046 -0.283909 -0.280864 -0.265157 -0.246525 -0.241577 -0.240276 -0.201143 -0.191709 -0.118732 -0.087798 -0.067291 -0.019629 -0.005512 -0.003055 0.035305 0.041493 0.061634 0.087974 0.099113 0.106626 0.108226 0.115349 0.125327 0.128210 0.133595 0.141136 0.145965 0.155864 0.168242 0.172367 0.185883 0.194608 0.199696 0.210840 0.222340 0.246162 0.246286 0.251269 0.257402 0.259756 0.267452 0.272650 0.285914 0.287020 0.302687 0.306844 0.308087 0.324442 0.326005 0.328868 0.343516 0.347663 0.349600 0.353937 0.355646 0.361362 0.364271 0.365767 0.374453 0.376423 0.395042 0.406282 0.408256 0.413777 0.421318 0.422228 0.426845 0.431205 0.439139 0.445694 0.454266 0.477926 0.504577 0.514654 0.538708 0.544500 0.569393 0.573833 0.589763 0.593045 0.596336 0.602511 0.613517 0.625010 0.625881 0.642621 0.661421 0.663383 0.671030 0.706592 0.723189 0.725115 0.753627 0.770236 0.786006 0.798451 0.809616 0.818533 0.857219 0.877140 0.886152 0.904439 0.933789 0.943530 0.967035 0.983419 0.991490 1.008861 1.043191 1.064104 1.083371 1.102448 1.109952 1.143014 1.170225 1.189717 1.215589 1.245862 1.304489 1.351290 1.379828 1.422141 1.471397 1.525403 1.598274 1.712725 1.740960 22.256433 22.295655 22.418336 22.474321 22.547148 22.557569 22.561498 22.601152 22.627926 22.663892 22.695049 22.697334 22.764456 31.478337 31.537813 41.459892 41.491143 41.542189 29.115848 29.115902 29.117091 22.046876 22.046118 15.956846 15.955631 15.956681 15.953459 15.954419 15.954424 15.952448 15.955731 15.955070 15.955414 15.955417 15.954318 15.953920 2.491031 2.502323 2.846430 2.013857 1.624329 1.802340 1.799712 1.674598 1.705696 1.804421 1.760321 1.693158 1.597000 1.629549 1.697515 1.567886 1.455396 1.410849 1.466355 1.373337 1.465633 1.631511 2.232225 1.502643 1.479488 1.611681 1.408804 1.406937 1.371190 1.499838 1.316186 2.115768 1.186322 2.237636 1.680897 1.469370 1.445938 1.849721 2.153823 1.548589 1.336666 1.266118 2.464379 1.463401 1.882380 1.662617 1.811602 1.689388 1.673449 1.977790 1.641941 1.596196 1.740393 2.290884 1.823629 1.450852 1.250467 1.891283 1.430957 1.276316 1.432687 1.275788 2.190168 2.009026 1.599964 1.537182 1.655115 1.562810 1.185363 1.447669 1.228970 1.323912 1.254152 1.450051 1.393253 1.251881 1.723180 1.662506 1.900796 1.293188 1.320764 1.214773 2.002465 1.363264 2.001873 1.884906 1.377934 1.796809 1.655973 1.847703 2.025119 1.388784 1.817208 1.931206 1.536720 1.435821 1.848831 1.893353 1.504215 2.247902 2.231600 2.158464 1.544910 1.482940 2.494135 1.943938 2.459827 1.980563 2.373738 2.868033 1.583005 2.043236 2.541234 2.373898 2.438453 2.530577 1.973078 2.510190 2.197372 2.804426 2.702714 2.400029 2.433133 2.484870 2.577978 2.420971 2.450155 2.583312 2.651743 2.324402 2.452390 2.610943 2.556912 2.696023 2.962230 2.742379 2.729610 2.785983 2.734843 2.847760 2.895862 3.007356 2.968746 2.921992 2.908166 2.898853 2.820061 2.874140 2.725034 2.806165 2.583334 2.899061 2.721712 2.883741 2.808053 2.749375 2.785000 3.109597 3.567516 3.051476 3.948422 4.805655 5.353039 5.168933 57.414030 57.408538 57.403187 57.404216 57.404075 57.405484 57.402677 57.401629 57.391988 57.394707 57.389152 57.393720 57.380625 80.087134 80.048948 105.853136 105.844314 105.840899 8.315977192712D+02 PT4387.500S 2018-03-12T18:18:58.000+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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.241585 -0.463162 -0.223217 -0.036021 -0.037305 0.314322 0.076533 -0.352314 -0.344725 -0.221373 -0.224130 -0.314724 0.126230 0.346554 -0.365867 -0.261328 -0.345692 -0.174502 0.265313 0.273053 0.238712 0.241421 0.270318 0.282097 0.263497 0.252426 0.267492 0.387978 0.00000 -10.04532 -9.97565 -9.97323 -9.95258 -9.94359 -9.94154 -9.93804 -9.92689 -9.92555 -9.92502 -9.92344 -9.92256 -9.91772 -1.03288 -1.02300 -0.93877 -0.91403 -0.80563 -0.78114 -0.74600 -0.71536 -0.70841 -0.68802 -0.61951 -0.60132 -0.57647 -0.55661 -0.54192 -0.51998 -0.50534 -0.48250 -0.47053 -0.46112 -0.43695 -0.42578 -0.41335 -0.41113 -0.40568 -0.40308 -0.39295 -0.38562 -0.37812 -0.36895 -0.36424 -0.35236 -0.33817 -0.33604 -0.32684 -0.31797 -0.28905 -0.28391 -0.28086 -0.26516 -0.24652 -0.24158 -0.24028 -0.20114 -0.19171 -0.11873 -0.08780 -0.06729 -0.01963 -0.00551 -0.00305 0.03531 0.04149 0.06163 0.08797 0.09911 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13241 0.85925 0.96001 0.89405 0.99877 1.20341 1.21243 0.16617 0.35382 0.45383 1.13236 0.85937 0.95224 0.89407 1.14694 1.03048 1.26952 0.38410 0.26220 0.52273 1.13254 0.85916 0.97542 0.85945 1.11586 1.23414 1.02407 0.29124 0.38200 0.38050 1.15997 0.83002 0.90311 0.82919 0.87445 1.13154 0.83553 -0.01778 0.24984 0.29714 1.16000 0.83005 0.90773 0.81084 0.86640 1.12461 0.84533 -0.02848 0.24574 0.29082 1.17439 0.81382 0.75545 0.47948 0.90759 0.92116 0.76189 -0.13442 -0.17419 0.21028 1.17434 0.81390 0.74978 0.48849 0.93008 0.87163 0.80343 -0.14044 -0.05504 0.24292 1.17439 0.81399 0.75633 0.56115 0.95658 0.91788 0.73397 0.11949 0.09244 0.21955 1.17441 0.81400 0.75660 0.56176 0.93802 0.93719 0.72839 0.13971 0.06121 0.21851 1.17443 0.81411 0.75797 0.53360 0.91876 0.94700 0.73406 -0.04157 0.14848 0.23845 1.17441 0.81414 0.75718 0.52921 0.93883 0.92096 0.74558 0.10791 -0.00267 0.23919 1.17444 0.81393 0.77571 0.55306 0.88945 0.97318 0.71104 0.05915 0.21585 0.20449 1.17465 0.81382 0.80593 0.25053 0.79700 0.91171 0.72665 0.07830 0.13253 0.17708 1.17444 0.81404 0.77718 0.32455 0.84156 0.82976 0.86778 -0.11110 -0.06742 0.22175 1.17436 0.81420 0.75663 0.52143 0.90155 0.93944 0.78068 0.07138 0.14875 0.23488 1.17437 0.81425 0.75665 0.48296 0.91364 0.91696 0.79607 0.06379 0.06833 0.26173 1.17443 0.81405 0.77599 0.50074 0.89311 0.95370 0.73895 0.07571 0.21132 0.20753 1.17448 0.81417 0.77756 0.45934 0.80573 0.89719 0.83012 0.08124 0.07899 0.23298 0.51015 0.20618 0.50944 0.21261 0.51495 0.24883 0.51476 0.24621 0.50384 0.17390 0.50773 0.21130 0.50957 0.23146 0.50527 0.23820 0.50934 0.22547 0.46932 0.14234 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 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.234146 -0.454001 -0.254376 -0.093023 -0.053051 0.284547 0.120914 -0.345767 -0.329795 -0.225277 -0.224738 -0.370279 0.131814 0.327459 -0.343301 -0.248757 -0.345525 -0.151799 0.283663 0.277953 0.236219 0.239028 0.322253 0.280962 0.258966 0.256527 0.265190 0.388339 0.00000 9.84106417e-01 -1.84009516e-01 -1.42056123e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5013 -0.4677 -0.0361 2.5450 -82.5132 -91.3314 -107.9104 14.2866 0.6427 0.6984 11.4051 2.5869 -13.9920 14.2866 0.6427 0.6984 215.7874 15.5958 -13.8768 7.8646 -59.5028 -7.1019 0.4301 3.3306 -3.6703 0.6997 -7419.3983 -1110.8521 -115.6666 523.6071 43.6320 151.5904 -15.2125 16.1719 -30.5640 -1685.7666 -1626.9761 -256.8783 -9.2608 12.2998 -7.9143 0 -835.4416777 7.886E-9 6.032E-5 8.479422,1.9233078,-10.4027299,10.621729,0.4778175,0.5192142 C01 [X(C13H10N2O3)] 0.9841064 -0.1840095 -0.0142056 @ 0.000053558 0.000039670 -0.000053445 0.000000146 0.000020068 -0.000009365 0.000037487 0.000003104 -0.000003626 0.000276233 -0.000088944 0.000003849 -0.000140606 0.000017967 0.000020153 0.000110486 0.000026153 -0.000005597 0.000048065 0.000110006 -0.000011911 -0.000060870 -0.000071347 -0.000025985 -0.000037799 -0.000044800 -0.000005829 0.000036866 0.000016947 0.000013265 0.000000328 0.000010718 -0.000005616 -0.000307938 0.000106843 0.000017341 -0.000050876 -0.000034315 0.000026315 -0.000009918 -0.000043139 0.000083420 -0.000016475 0.000001705 -0.000041068 0.000028384 0.000017076 -0.000007063 0.000056063 -0.000031383 -0.000109151 -0.000047619 -0.000027978 0.000022504 0.000015403 0.000016293 0.000025765 0.000006153 -0.000004550 0.000010422 -0.000011196 0.000002219 -0.000015220 0.000001003 -0.000002646 -0.000003479 0.000039574 -0.000005658 0.000007301 -0.000001892 -0.000011571 0.000008358 -0.000006733 -0.000007911 0.000008471 -0.000017583 -0.000002107 0.000047985 -0.000007841 -0.000000145 -0.000000775 0.000007599 -0.000012277 0.000002983 232.15069999999992 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000273996 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19485.inp" -scrdir="/scratch/" chk=000273996-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 000273996 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000326 0.000065 0.053503 0.012599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.5021739599 200 472 200 63 63 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 0 232.15069999999992 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.074058 0.000000 10.148898 2.303020 0.000000 4.685509 4.077419 5.749266 0.000000 3.652833 4.478593 6.497402 1.428925 0.000000 7.106933 2.979828 3.774064 2.421513 3.667835 0.000000 8.413563 2.456623 2.439498 3.757322 4.847413 1.438986 0.000000 7.228586 4.400940 4.894392 2.801606 4.225225 1.428402 2.456933 0.000000 9.575808 3.708249 2.787069 4.891681 6.113188 2.471509 1.424276 2.806213 0.000000 8.551801 5.193923 5.070226 4.205374 5.629386 2.476186 2.845405 1.404180 2.436222 0.000000 9.648677 4.917464 4.191085 5.082936 6.448767 2.865222 2.469081 2.441949 1.404962 1.416976 0.000000 5.856707 2.815514 4.430380 1.323782 2.274263 1.474667 2.574905 2.486981 3.854024 3.795719 4.337859 0.000000 8.910100 1.403924 1.257309 4.494014 5.257354 2.630057 1.496344 3.886027 2.441206 4.332808 3.766872 3.173773 0.000000 1.421075 6.711083 8.839674 3.636585 2.401882 6.022097 7.246334 6.361184 8.486970 7.740960 8.712571 4.671497 7.617362 0.000000 2.294114 6.834732 9.085375 4.511692 3.105575 6.743179 7.812870 7.311732 9.146358 8.714083 9.551952 5.296478 7.927746 1.398140 0.000000 2.287566 8.265690 10.522205 5.814150 4.452013 8.116970 9.227413 8.591098 10.543689 9.983684 10.890479 6.689668 9.366049 2.285075 1.438370 0.000000 2.427259 5.800879 7.779244 2.270452 1.325290 4.689528 5.986360 4.933886 7.160832 6.306708 7.308555 3.434250 6.529684 1.439673 2.621718 3.715972 0.000000 1.398521 8.885460 11.062180 5.860305 4.662146 8.266249 9.506124 8.510853 10.735493 9.860623 10.904464 6.931244 9.852750 2.260387 2.273578 1.390467 3.599018 0.000000 6.398167 5.065011 5.867010 2.395446 3.787084 2.159424 3.436199 1.093984 3.900023 2.179224 3.440955 2.637896 4.776889 5.675370 6.758484 7.949749 4.236398 7.729568 0.000000 10.540652 3.954388 2.366818 5.860101 7.004064 3.449153 2.160759 3.900339 1.094348 3.436785 2.179442 4.729860 2.556708 9.399708 9.968760 11.386387 8.115403 11.658010 4.993996 0.000000 8.844775 6.272397 6.136020 4.829275 6.252198 3.463226 3.940946 2.169385 3.431449 1.095559 2.183885 4.656316 5.427676 8.184548 9.266768 10.461820 6.746872 10.200586 2.513307 4.348668 0.000000 10.665706 5.859118 4.808558 6.149891 7.529183 3.960121 3.457512 3.437155 2.171192 2.187244 1.094913 5.432660 4.611916 9.768642 10.634210 11.963042 8.354026 11.942305 4.352806 2.515245 2.524501 0.000000 6.075137 2.063063 4.084582 2.107378 2.438078 2.226969 2.830453 3.478227 4.241386 4.691842 5.002748 1.095412 2.869565 4.755154 5.090090 6.525254 3.751333 6.983895 3.729475 4.936993 5.628755 6.084514 0.000000 3.339862 6.126223 8.417245 4.470623 3.051049 6.473659 7.392381 7.237685 8.777126 8.636719 9.332898 4.999157 7.319172 2.207778 1.087435 2.273844 3.039676 3.331091 6.836541 9.517061 9.299722 10.426689 4.580396 0.000000 3.335451 8.886146 11.175268 6.769226 5.370862 9.006198 10.045756 9.564720 11.395889 10.964468 11.818237 7.553145 10.064133 3.339762 2.266343 1.088070 4.751026 2.213089 8.968197 12.193793 11.481417 12.899997 7.277384 2.760180 0.000000 2.594175 6.399854 8.193816 2.450196 2.124202 4.774049 6.170484 4.689659 7.195334 5.978553 7.128361 3.763514 6.937024 2.182644 3.536812 4.409614 1.102945 3.956710 3.812170 8.216778 6.251043 8.117927 4.342659 4.095047 5.488693 0.000000 2.110989 9.945236 12.101070 6.776006 5.653384 9.195941 10.475097 9.338602 11.667189 10.655275 11.759648 7.904535 10.881730 3.264731 3.351623 2.283589 4.506416 1.086542 8.493778 12.615809 10.916202 12.775589 8.017395 4.393263 2.787892 4.681820 0.000000 8.739541 0.995788 2.340074 4.991352 5.235569 3.964165 3.292938 5.377994 4.395941 6.102985 5.696103 3.769871 1.956158 7.343698 7.303058 8.708044 6.558982 9.446063 6.060408 4.429655 7.191601 6.567100 2.910865 6.489548 9.232037 7.239916 10.522258 0.000000 C13H10N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:10,11,16,8,15,9,18,12,17,6,14,7,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:28OOO1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s4s6;s2s3s7;s1;s14;s15;s5s14;s1s16;s8;s9;s10;s11;s12;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9981871 0.1461637 0.1274959 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= 8256 NPrTT= 43186 LenC2= 6798 LenP2D= 22178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.197661435188 -835.268448379952 -0.070786944764 -835.318120091446 -0.049671711494 -834.916344111892 0.401775979555 -835.407746311331 -0.491402199439 -835.437312308115 -0.029565996784 -835.441430742247 -0.004118434132 -835.441649079850 -0.000218337603 -835.441674342045 -0.000025262196 -835.441679530137 -0.000005188092 -835.441653834534 0.000025695604 -835.441653730469 0.000000104065 -835.441653998595 -0.000000268126 -835.441654046939 -0.000000048344 -835.441654062421 -0.000000015482 -835.441654063961 -0.000000001540 -835.441654064088 -0.000000000127 -835.441654064101 -0.000000000013 -835.441654064118 -0.000000000017 -835.441654064 19 8.315978149926e+02 -4.179455263235e+03 1.397913620218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083779. 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= 20100 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= 9.92D-15 1.15D-09 XBig12= 2.19D+03 4.36D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 3.66D+02 3.46D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 2.36D+00 1.35D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.35D-03 3.32D-03. 75 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.31D-07 4.13D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.32D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.96D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.21D-15 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.939 -16.830 179.532 0.114 0.279 63.682 928.589 6.050 375.083 0.713 0.971 94.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1388.800S 2018-03-12T18:24:52.000+01:00 -18.84474 -18.81757 -18.76886 -14.02740 -14.02689 -10.04532 -9.97565 -9.97323 -9.95258 -9.94358 -9.94154 -9.93804 -9.92689 -9.92555 -9.92502 -9.92344 -9.92256 -9.91772 -1.03288 -1.02299 -0.93877 -0.91403 -0.80563 -0.78114 -0.74600 -0.71536 -0.70841 -0.68802 -0.61951 -0.60132 -0.57647 -0.55661 -0.54192 -0.51997 -0.50534 -0.48250 -0.47053 -0.46112 -0.43695 -0.42578 -0.41335 -0.41113 -0.40567 -0.40308 -0.39294 -0.38562 -0.37812 -0.36895 -0.36424 -0.35236 -0.33817 -0.33604 -0.32684 -0.31797 -0.28904 -0.28391 -0.28086 -0.26516 -0.24652 -0.24157 -0.24027 -0.20114 -0.19171 -0.11873 -0.08780 -0.06729 -0.01963 -0.00551 -0.00306 0.03531 0.04149 0.06164 0.08797 0.09912 0.10663 0.10823 0.11535 0.12533 0.12821 0.13359 0.14114 0.14597 0.15587 0.16824 0.17237 0.18589 0.19461 0.19971 0.21084 0.22234 0.24619 0.24629 0.25126 0.25741 0.25976 0.26745 0.27264 0.28593 0.28703 0.30269 0.30685 0.30809 0.32444 0.32601 0.32887 0.34351 0.34767 0.34960 0.35394 0.35565 0.36136 0.36428 0.36577 0.37444 0.37642 0.39504 0.40628 0.40826 0.41377 0.42132 0.42223 0.42684 0.43120 0.43914 0.44570 0.45427 0.47793 0.50458 0.51465 0.53870 0.54450 0.56940 0.57383 0.58976 0.59306 0.59634 0.60251 0.61351 0.62501 0.62588 0.64263 0.66142 0.66339 0.67104 0.70658 0.72319 0.72511 0.75364 0.77024 0.78601 0.79845 0.80960 0.81853 0.85722 0.87714 0.88615 0.90444 0.93379 0.94353 0.96704 0.98342 0.99151 1.00887 1.04320 1.06411 1.08338 1.10245 1.10996 1.14303 1.17024 1.18972 1.21559 1.24587 1.30450 1.35129 1.37983 1.42215 1.47140 1.52541 1.59828 1.71273 1.74096 22.25644 22.29565 22.41834 22.47432 22.54715 22.55757 22.56150 22.60115 22.62792 22.66390 22.69505 22.69734 22.76446 31.47834 31.53782 41.45989 41.49114 41.54219 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 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.234145 -0.454028 -0.254379 -0.093012 -0.053040 0.284537 0.120940 -0.345790 -0.329790 -0.225277 -0.224743 -0.370269 0.131821 0.327484 -0.343371 -0.248762 -0.345534 -0.151775 0.283659 0.277960 0.236217 0.239025 0.322258 0.280991 0.258968 0.256528 0.265183 0.388344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.234145 -0.065684 -0.254379 -0.093012 -0.053040 0.284537 0.120940 -0.062131 -0.051829 0.010940 0.014283 -0.048011 0.131821 0.327484 -0.062380 0.010205 -0.089006 0.113407 0.00000 -9.89830274e-01 -1.50906127e-01 1.99775962e-03 4.46938925e+02 -1.68299560e+01 1.79531809e+02 1.13664435e-01 2.78929980e-01 6.36817619e+01 -7.0180 -0.0010 -0.0009 -0.0009 1.9442 3.9026 19.5648 27.0257 43.2460 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 19.5313 26.8527 43.2435 46.0718 100.8849 125.9136 127.3286 156.0565 181.7032 205.9744 269.7848 298.0577 300.3546 371.7457 374.9804 426.3818 441.5201 495.2299 525.7643 553.6098 585.5493 601.0514 602.5278 639.3041 650.4493 693.1576 740.8569 745.7916 766.4882 780.1283 795.0490 830.9988 861.7881 870.3710 895.8458 912.6689 915.6940 966.4903 974.5390 996.2859 1003.9784 1007.7469 1014.2368 1016.0256 1056.5254 1057.7686 1084.4278 1135.4430 1161.6827 1169.9394 1176.9960 1223.8351 1238.2548 1274.9517 1293.4288 1319.9047 1345.4465 1371.3701 1389.1581 1431.4227 1461.3239 1470.5534 1492.5732 1546.7532 1566.4483 1599.6955 1607.0891 1624.9169 3059.0436 3135.6743 3139.3493 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