Gaussian 09 GINC-KIMIK2030 CBGUSER 000190922 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18287.inp" -scrdir="/scratch/" chk=000190922.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 000190922 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 16 18 18 19 19 21 21 21 10 13 12 17 12 29 15 30 17 20 31 8 9 10 11 12 13 14 16 15 17 22 18 19 21 16 23 20 24 20 25 26 27 28 1.3972 1.4152 1.4518 1.4275 1.4037 0.9877 1.3559 0.9966 1.1928 1.3655 0.9923 1.3703 1.4548 1.4564 1.4282 1.5241 1.4267 1.4075 1.3758 1.3963 1.4742 1.1066 1.3816 1.4042 1.4837 1.4208 1.0855 1.4093 1.0821 1.4047 1.09 1.0995 1.1097 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 12 15 20 8 8 9 7 7 11 7 7 13 1 1 7 8 8 15 2 2 2 3 3 8 1 1 9 9 9 19 4 4 11 10 10 15 2 2 5 13 13 20 14 14 20 6 6 18 14 14 14 26 26 27 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 29 30 31 9 10 10 11 12 12 13 14 14 7 16 16 15 17 17 3 8 22 8 22 22 9 18 18 19 21 21 11 16 16 15 23 23 5 11 11 20 24 24 20 25 25 18 19 19 26 27 28 27 28 28 105.1676 111.6923 111.6719 112.738 112.5606 138.82 115.7694 105.4106 120.8474 131.4635 107.6886 105.9356 136.085 117.9789 111.4622 122.8953 125.6425 121.0397 109.4412 129.5169 106.5575 104.627 108.1052 113.4113 106.3362 117.2315 112.0239 122.2104 125.7657 118.1525 122.209 119.6385 117.7458 121.6467 120.6075 116.0929 121.7587 122.1483 117.3653 106.5092 136.1249 114.0283 122.4553 123.5164 121.015 120.6078 118.3773 121.8191 115.1213 123.0596 111.7291 111.3486 113.2632 107.0323 106.795 106.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 10 10 17 17 17 12 12 29 29 29 30 30 31 31 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 7 11 11 11 7 7 14 14 7 7 13 13 1 1 7 7 8 8 17 17 8 8 15 15 1 1 9 9 9 9 21 21 9 9 9 19 19 19 4 4 11 11 13 13 24 24 14 14 25 25 1 1 1 1 2 2 2 2 2 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 10 10 13 13 12 12 12 17 17 12 12 12 15 15 20 20 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 16 16 16 16 20 20 20 20 20 20 20 20 7 16 9 18 3 8 22 5 11 2 8 22 11 16 18 19 11 12 11 12 13 14 13 14 1 16 1 16 15 17 15 17 2 3 22 2 3 22 1 18 1 18 19 21 19 21 15 23 15 23 4 16 4 16 2 5 2 5 20 24 20 24 20 25 20 25 26 27 28 26 27 28 10 23 10 23 6 19 6 19 6 18 6 18 0.004 -179.9867 -0.0877 179.8578 -118.2754 2.122 127.7752 178.3989 -1.8267 45.0935 -69.4767 160.2435 179.6536 -0.3703 -0.0837 179.9707 179.774 0.0694 -0.282 -179.9867 179.8242 0.1159 -0.1234 -179.8317 -179.8853 0.105 0.0764 -179.9333 0.293 -179.2124 -179.9393 0.5553 178.1404 -66.1415 58.4367 -1.5935 114.1246 -121.2972 0.1352 -179.808 179.9061 -0.0371 179.6728 -0.4194 -0.0096 179.8982 -179.9373 -0.0316 0.0734 179.9791 179.8751 -0.1013 -0.7294 179.2942 0.7313 -179.5578 -178.7194 0.9915 -179.8642 0.0748 0.0736 -179.9874 0.0129 -179.9436 -179.8973 0.1462 -62.8904 56.7344 176.4518 117.0161 -123.3591 -3.6418 179.951 0.0457 -0.0736 -179.9789 179.9907 -0.0682 0.0524 179.9936 179.9733 0.0285 -0.0692 179.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9425 LenP2D= 31192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.03D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00821 0.00979 0.01341 0.01420 0.01580 0.01657 0.01740 0.01775 0.01872 0.01893 0.01979 0.01994 0.02020 0.02031 0.02032 0.02073 0.02148 0.02167 0.02171 0.02208 0.02274 0.03194 0.04592 0.05878 0.07083 0.07380 0.07855 0.09514 0.14170 0.15827 0.15979 0.15999 0.16000 0.16007 0.16025 0.16061 0.16336 0.16952 0.22373 0.22945 0.23538 0.23645 0.23859 0.24386 0.24937 0.24981 0.24985 0.24998 0.25001 0.25109 0.26129 0.28771 0.30711 0.32197 0.33058 0.33224 0.33543 0.33749 0.33859 0.34689 0.34797 0.35326 0.35633 0.35884 0.36295 0.37976 0.38711 0.40753 0.41160 0.42210 0.42820 0.43555 0.44490 0.44800 0.44943 0.45781 0.47363 0.48289 0.48600 0.48979 0.49383 0.50524 0.51770 0.53509 0.63359 1.01642 RFO step: Lambda=-4.58092894D-07. 1 2 0.00081692 0.00000053 0.00000177 0.00000173 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.65656 2.68518 2.80089 2.73985 2.73314 1.87509 2.62809 1.87128 2.33672 2.64988 1.86933 2.66760 2.78377 2.71550 2.67774 2.88323 2.69557 2.70452 2.64335 2.68614 2.80669 2.07589 2.64010 2.66836 2.86111 2.67683 2.06856 2.67235 2.06783 2.68220 2.06716 2.09243 2.08621 2.08312 1.84097 1.92326 1.91424 1.94425 1.94368 2.43306 2.00116 1.84890 2.11335 2.28043 1.88866 1.84186 2.38742 2.05352 1.94359 2.13922 2.20037 2.12837 1.92017 2.23464 1.92683 1.82915 1.87734 1.98936 1.82387 2.01569 1.94911 2.13901 2.19503 2.05228 2.15158 2.07902 2.06473 2.14503 2.07341 2.04884 2.10028 2.13404 2.11218 1.85908 2.31189 2.01150 2.11998 2.15170 2.13662 2.09476 2.05175 2.14041 2.02597 2.11675 1.93473 1.95252 1.93370 1.87686 1.87182 1.89125 -0.01172 3.13050 -0.00484 -3.13797 -2.06916 0.08018 2.23399 3.10657 -0.04277 1.07508 -0.97796 3.08897 3.12805 -0.01944 -0.00531 -3.13500 3.11230 -0.07586 -0.04398 3.05105 3.10323 -0.07058 -0.02448 3.08489 -3.10866 0.03228 0.02299 -3.11925 0.02643 -3.11267 -3.07798 0.06610 3.09476 -1.07994 1.03266 -0.08881 2.01967 -2.15091 0.01862 -3.13177 -3.09807 0.03473 3.13956 -0.02888 -0.03709 3.07766 3.14073 -0.00802 -0.00014 3.13430 -3.13913 0.00811 -0.00051 -3.13645 -0.01594 3.11665 3.12834 -0.02226 3.12474 -0.01252 -0.00716 3.13877 0.01572 -3.13743 -3.10018 0.02985 -1.12254 0.97222 3.08461 1.99181 -2.19661 -0.08423 3.12705 -0.00724 -0.02047 3.12842 3.13739 -0.01671 -0.00863 3.12045 -3.14085 0.01247 0.01203 -3.11783 -0.00006 0.00000 0.00007 -0.00018 -0.00027 0.00002 -0.00003 0.00005 0.00019 -0.00008 0.00003 -0.00009 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 0.00005 -0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00006 -0.00003 0.00003 0.00008 0.00004 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00007 -0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00006 0.00000 -0.00010 -0.00032 0.00003 -0.00006 -0.00002 0.00013 -0.00017 0.00001 -0.00015 0.00009 0.00015 0.00006 0.00027 -0.00010 -0.00002 -0.00014 -0.00019 -0.00003 0.00014 -0.00010 -0.00004 -0.00023 0.00013 0.00000 0.00002 0.00004 -0.00004 0.00003 0.00012 0.00006 -0.00007 0.00013 0.00012 0.00010 0.00005 0.00013 0.00003 0.00004 -0.00006 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0.00037 -0.00003 0.00022 -0.00003 0.00022 -0.00007 0.00018 0.00006 0.00010 -0.00004 -0.00001 0.00013 0.00010 -0.00014 -0.00017 -0.00004 0.00004 0.00029 -0.00051 -0.00057 -0.00002 -0.00005 0.00009 0.00010 -0.00010 0.00003 -0.00011 -0.00013 -0.00001 -0.00008 -0.00008 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00007 0.00007 0.00006 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 0.00001 -0.00006 -0.00005 -0.00006 -0.00004 0.00000 -0.00017 -0.00003 -0.00010 0.00008 0.00001 0.00007 -0.00012 0.00005 0.00000 -0.00009 0.00007 0.00004 0.00012 -0.00016 -0.00007 -0.00010 0.00017 -0.00014 -0.00010 -0.00004 0.00037 0.00009 -0.00020 0.00001 0.00004 -0.00004 -0.00008 0.00002 0.00005 0.00009 -0.00007 -0.00002 0.00009 0.00000 -0.00009 -0.00009 0.00018 -0.00009 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00007 0.00010 -0.00003 -0.00013 0.00000 -0.00055 -0.00058 0.00081 0.00029 -0.00033 -0.00002 -0.00034 0.00012 0.00019 0.00075 0.00073 0.00069 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-0.00019 0.00010 -0.00019 0.00010 -0.00012 0.00020 -0.00007 0.00025 0.00020 -0.00010 0.00024 -0.00006 2.65634 2.68516 2.80117 2.73925 2.73225 1.87510 2.62798 1.87135 2.33695 2.64962 1.86938 2.66734 2.78373 2.71564 2.67772 2.88343 2.69551 2.70448 2.64319 2.68593 2.80662 2.07602 2.64001 2.66839 2.86095 2.67702 2.06857 2.67235 2.06782 2.68213 2.06717 2.09255 2.08622 2.08300 1.84105 1.92334 1.91434 1.94413 1.94378 2.43300 2.00128 1.84885 2.11338 2.28044 1.88865 1.84189 2.38739 2.05353 1.94357 2.13950 2.20012 2.12841 1.92013 2.23464 1.92642 1.82897 1.87748 1.98995 1.82454 2.01484 1.94908 2.13904 2.19504 2.05221 2.15168 2.07897 2.06513 2.14477 2.07327 2.04905 2.10055 2.13356 2.11229 1.85925 2.31161 2.01158 2.11996 2.15164 2.13673 2.09453 2.05188 2.14039 2.02611 2.11662 1.93470 1.95277 1.93380 1.87642 1.87181 1.89134 -0.01246 3.12968 -0.00398 -3.13762 -2.06969 0.08002 2.23281 3.10738 -0.04268 1.07388 -0.97904 3.08808 3.12808 -0.01941 -0.00516 -3.13515 3.11134 -0.07612 -0.04413 3.05159 3.10417 -0.06962 -0.02431 3.08509 -3.10885 0.03217 0.02335 -3.11881 0.02665 -3.11221 -3.07832 0.06600 3.09430 -1.08069 1.03263 -0.08864 2.01955 -2.15031 0.01797 -3.13189 -3.09874 0.03459 3.13977 -0.02934 -0.03684 3.07723 3.14109 -0.00794 0.00013 3.13428 -3.13918 0.00807 -0.00084 -3.13678 -0.01593 3.11583 3.12860 -0.02283 3.12523 -0.01206 -0.00725 3.13864 0.01558 -3.13761 -3.09968 0.03031 -1.12230 0.97207 3.08481 1.99137 -2.19744 -0.08470 3.12686 -0.00715 -0.02066 3.12852 3.13728 -0.01651 -0.00870 3.12070 -3.14065 0.01237 0.01227 -3.11789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000038 0.004321 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.116016e-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 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 16 18 18 19 19 21 21 21 10 13 12 17 12 29 15 30 17 20 31 8 9 10 11 12 13 14 16 15 17 22 18 19 21 16 23 20 24 20 25 26 27 28 1.4058 1.4209 1.4822 1.4499 1.4463 0.9923 1.3907 0.9902 1.2365 1.4023 0.9892 1.4116 1.4731 1.437 1.417 1.5257 1.4264 1.4312 1.3988 1.4214 1.4852 1.0985 1.3971 1.412 1.514 1.4165 1.0946 1.4141 1.0943 1.4194 1.0939 1.1073 1.104 1.1023 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 12 12 15 20 8 8 9 7 7 11 7 7 13 1 1 7 8 8 15 2 2 2 3 3 8 1 1 9 9 9 19 4 4 11 10 10 15 2 2 5 13 13 20 14 14 20 6 6 18 14 14 14 26 26 27 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 17 29 30 31 9 10 10 11 12 12 13 14 14 7 16 16 15 17 17 3 8 22 8 22 22 9 18 18 19 21 21 11 16 16 15 23 23 5 11 11 20 24 24 20 25 25 18 19 19 26 27 28 27 28 28 105.4799 110.1947 109.6777 111.3975 111.3644 139.4043 114.6579 105.934 121.0862 130.659 108.2123 105.5306 136.7893 117.6579 111.3596 122.5683 126.0721 121.9464 110.0177 128.0357 110.3994 104.8024 107.5637 113.982 104.5003 115.4905 111.6758 122.5561 125.7661 117.5868 123.2765 119.1192 118.3001 122.9011 118.7979 117.3902 120.3371 122.2714 121.0191 106.5175 132.4615 115.2507 121.4657 123.2831 122.4191 120.0211 117.5566 122.6363 116.0795 121.2806 110.8516 111.8711 110.7926 107.536 107.2476 108.3605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 10 10 17 17 17 12 12 29 29 29 30 30 31 31 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 7 11 11 11 7 7 14 14 7 7 13 13 1 1 7 7 8 8 17 17 8 8 15 15 1 1 9 9 9 9 21 21 9 9 9 19 19 19 4 4 11 11 13 13 24 24 14 14 25 1 1 1 1 2 2 2 2 2 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 10 10 13 13 12 12 12 17 17 12 12 12 15 15 20 20 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 16 16 16 16 20 20 20 20 20 20 20 7 16 9 18 3 8 22 5 11 2 8 22 11 16 18 19 11 12 11 12 13 14 13 14 1 16 1 16 15 17 15 17 2 3 22 2 3 22 1 18 1 18 19 21 19 21 15 23 15 23 4 16 4 16 2 5 2 5 20 24 20 24 20 25 20 25 26 27 28 26 27 28 10 23 10 23 6 19 6 19 6 18 6 -0.6714 179.3645 -0.2776 -179.7927 -118.554 4.5941 127.9983 177.9935 -2.4506 61.5978 -56.0329 176.9847 179.2242 -1.1139 -0.3044 -179.6223 178.3215 -4.3464 -2.5199 174.8122 177.8021 -4.0442 -1.4026 176.751 -178.1133 1.8493 1.3173 -178.7201 1.5144 -178.3428 -176.3553 3.7875 177.3168 -61.8763 59.1672 -5.0882 115.7187 -123.2378 1.0666 -179.4371 -177.5062 1.99 179.8834 -1.6548 -2.125 176.3367 179.9503 -0.4594 -0.0083 179.582 -179.8591 0.4649 -0.0295 -179.7055 -0.9131 178.571 179.2407 -1.2751 179.0342 -0.7171 -0.4104 179.8382 0.9007 -179.7617 -177.6272 1.7104 -64.3171 55.7044 176.7349 114.1223 -125.8563 -4.8258 179.1668 -0.415 -1.173 179.2452 179.7594 -0.9575 -0.4943 178.7888 -179.9577 0.7145 0.6892 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.947191 0.000000 5.503626 2.289040 0.000000 4.852039 4.324278 5.614241 0.000000 6.590712 2.241884 4.287886 3.087932 0.000000 4.861345 8.810752 7.338847 9.476174 10.343996 0.000000 2.358424 3.706745 3.252447 4.204818 4.818672 5.569648 0.000000 3.604599 2.355428 2.448094 3.676084 3.552035 6.793969 1.370263 0.000000 2.356404 4.792657 3.769198 5.611166 6.190786 4.154113 1.454797 2.644765 0.000000 1.397161 4.668168 4.547932 3.633746 5.193887 5.852536 1.456393 2.394558 2.315937 0.000000 4.129009 2.325363 3.357450 2.356016 2.476168 8.003552 2.433985 1.428196 3.872225 2.737080 0.000000 4.992738 1.451823 1.403705 4.725204 3.480137 7.396584 2.639308 1.524056 3.479232 3.885355 2.384369 0.000000 1.415232 5.975286 5.096713 5.865092 7.069190 3.621129 2.300348 3.667879 1.426695 2.233751 4.616046 4.769808 0.000000 3.657898 5.236324 3.788659 6.854762 6.983572 3.644887 2.654727 3.500820 1.407498 3.717634 4.885727 3.795485 2.429130 0.000000 3.689612 3.693956 4.612126 1.355871 3.232315 8.166334 2.850857 2.458851 4.256266 2.372968 1.396303 3.719204 4.576572 5.503437 0.000000 2.435695 4.728506 5.139528 2.424615 4.626380 7.177461 2.519705 2.856156 3.653395 1.375752 2.447184 4.353205 3.560801 5.034989 1.420844 0.000000 5.580663 1.427530 3.304946 2.966296 1.192810 9.163324 3.668700 2.369541 5.013489 4.197782 1.474242 2.382799 5.946694 5.791497 2.596672 3.862684 0.000000 2.448693 7.257052 6.173315 7.188269 8.442283 2.424852 3.644992 4.997411 2.499670 3.560044 5.995565 5.976621 1.381587 2.897085 5.927025 4.824210 7.309429 0.000000 4.148835 6.639635 5.102474 8.023173 8.366075 2.337989 3.843376 4.849277 2.412026 4.622204 6.195073 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85927 0.95365 0.90161 0.99264 1.17672 1.26175 0.18785 0.32925 0.45632 1.13243 0.85918 0.95588 0.89171 1.01413 1.13431 1.27009 0.17837 0.32338 0.47182 1.13226 0.85952 0.94321 0.87978 1.23788 1.24163 0.99668 0.45736 0.45151 0.20763 1.13226 0.85945 0.94968 0.88544 1.13104 1.04326 1.29873 0.34213 0.22991 0.50187 1.13246 0.85917 0.97854 0.82810 1.08710 1.30708 1.01430 0.17425 0.41767 0.34192 1.13225 0.85947 0.94707 0.88789 1.03963 1.12724 1.30787 0.26689 0.33002 0.51917 1.17421 0.81371 0.74439 0.45695 0.93462 0.89162 0.83432 -0.12931 -0.06847 0.21956 1.17429 0.81366 0.74889 0.45688 0.93289 0.90176 0.78898 -0.19768 -0.08880 0.20290 1.17418 0.81377 0.74143 0.46209 0.89290 0.91714 0.85682 -0.07321 -0.05362 0.22887 1.17442 0.81371 0.77387 0.32954 0.81615 0.91077 0.81945 -0.06078 0.02260 0.19288 1.17417 0.81385 0.73851 0.48862 0.90236 0.90768 0.86034 -0.07988 0.00359 0.26747 1.17447 0.81395 0.75809 0.58583 0.74660 0.89895 0.87086 0.08424 0.09514 0.17556 1.17441 0.81368 0.77231 0.33646 0.90243 0.81419 0.83545 -0.09832 0.01859 0.20303 1.17436 0.81382 0.75803 0.38282 0.92672 0.91930 0.74846 -0.18420 -0.21553 0.19082 1.17438 0.81380 0.77413 0.32802 0.81899 0.92978 0.80741 0.04904 -0.03738 0.17778 1.17418 0.81412 0.73438 0.58661 0.90221 0.94057 0.84502 0.19525 0.18062 0.26831 1.17452 0.81380 0.79988 0.20234 0.90690 0.82700 0.76172 0.07617 0.18641 0.14982 1.17416 0.81413 0.73272 0.58071 0.91314 0.92758 0.85490 0.20156 0.14999 0.27450 1.17428 0.81399 0.74399 0.57352 0.92590 0.91479 0.81448 0.17968 0.24106 0.25578 1.17443 0.81396 0.77926 0.29565 0.76903 0.97200 0.80523 -0.02688 -0.12955 0.19003 1.17411 0.81422 0.71868 0.77155 0.94800 0.88006 0.93656 0.22310 0.16297 0.23393 0.51379 0.23310 0.51134 0.22806 0.51327 0.22338 0.51232 0.22034 0.51262 0.27607 0.49678 0.20938 0.51309 0.24728 0.47864 0.15362 0.47750 0.15136 0.48127 0.15621 5.0573 4.8498 -1.0106 7.0794 -137.8225 -106.3534 -117.7396 -6.3120 3.9181 -0.8458 -17.1840 14.2851 2.8989 -6.3120 3.9181 -0.8458 202.4072 98.3069 -17.7996 -9.5856 129.6447 -28.5705 -23.5455 -3.9319 -9.0353 -8.7339 -6303.1223 -1864.9673 -170.8785 178.0834 17.9091 -263.0869 22.0233 10.9812 63.0266 -1073.4157 -1011.3362 -347.0092 17.0741 37.1229 16.0601 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 0 276.15689999999984 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999301 0.000000 5.484381 2.404796 0.000000 4.919783 4.384057 5.710319 0.000000 6.613344 2.340706 4.477611 3.025222 0.000000 4.932337 8.984626 7.436613 9.639879 10.521142 0.000000 2.347911 3.773834 3.280266 4.286952 4.886598 5.665224 0.000000 3.627465 2.383320 2.492696 3.728504 3.591869 6.937381 1.411635 0.000000 2.356062 4.877126 3.800034 5.711264 6.285722 4.235436 1.473107 2.705689 0.000000 1.405792 4.704980 4.533588 3.705800 5.207615 5.939629 1.436981 2.397957 2.323192 0.000000 4.146737 2.352127 3.411341 2.414337 2.492920 8.127979 2.462965 1.416998 3.918733 2.744892 0.000000 5.008988 1.482165 1.446314 4.780777 3.571817 7.541479 2.669686 1.525741 3.530809 3.884245 2.384780 0.000000 1.420934 6.051305 5.097765 5.954561 7.135864 3.691618 2.308681 3.717864 1.426432 2.249798 4.654794 4.811013 0.000000 3.679188 5.348341 3.875994 6.981287 7.125149 3.716113 2.700274 3.589234 1.431171 3.747704 4.958717 3.882121 2.445041 0.000000 3.721020 3.740170 4.671373 1.390727 3.202640 8.298505 2.898162 2.481913 4.321747 2.405465 1.421443 3.747747 4.631500 5.595451 0.000000 2.459667 4.754862 5.141453 2.465929 4.594097 7.281737 2.527568 2.853863 3.686370 1.398800 2.442727 4.352369 3.596500 5.090798 1.416518 0.000000 5.612072 1.449868 3.411290 2.996404 1.236539 9.315057 3.718437 2.377951 5.082191 4.217817 1.485236 2.404705 6.003856 5.890565 2.613052 3.863622 0.000000 2.471320 7.351887 6.184957 7.289036 8.527433 2.470835 3.670597 5.065785 2.513183 3.592323 6.050224 6.038225 1.397082 2.910719 5.994614 4.874038 7.384003 0.000000 4.162777 6.759595 5.180206 8.142359 8.506288 2.393922 3.884033 4.938245 2.431829 4.648721 6.266545 5.290499 2.747633 1.412037 6.753151 6.044684 7.274308 2.469572 0.000000 3.711951 7.629013 6.181654 8.281604 9.121422 1.402258 4.263204 5.541244 2.836669 4.597959 6.726069 6.204748 2.374284 2.481403 6.926998 5.966120 7.918539 1.414149 1.419361 0.000000 4.945981 4.775655 3.199453 7.363439 6.864299 4.910710 3.345611 3.673898 2.591979 4.674299 5.080688 3.344506 3.865279 1.514034 6.038108 5.870341 5.654562 4.422579 2.523261 3.849472 0.000000 5.399074 2.094328 2.023409 5.564620 4.266101 7.387243 3.091561 2.230971 3.644372 4.406842 3.196620 1.098515 5.005623 3.689632 4.513871 5.018820 3.171520 6.122312 5.060431 6.109628 2.870927 0.000000 2.719054 5.796521 6.201949 2.767033 5.379316 7.649197 3.501959 3.947602 4.476065 2.168323 3.453542 5.446168 4.070440 5.905394 2.204666 1.094637 4.800249 5.182434 6.709228 6.420449 6.820495 6.103895 0.000000 2.745691 8.228668 7.158568 7.662598 9.214993 2.783654 4.472964 5.884160 3.496057 4.079452 6.722216 6.977287 2.178350 4.004565 6.457473 5.198153 8.124088 1.094251 3.478281 2.212598 5.516449 7.117369 5.281394 0.000000 5.256459 7.356662 5.647474 9.120587 9.260760 2.558369 4.837014 5.758757 3.432820 5.704995 7.134831 5.882943 3.840610 2.176249 7.730839 7.094742 8.025716 3.437822 1.093894 2.155867 2.722338 5.522915 7.789024 4.358715 0.000000 5.177610 4.421591 3.386729 7.150057 6.491092 5.544995 3.422207 3.542969 2.946809 4.757565 4.865965 3.118661 4.242220 2.170664 5.882237 5.842604 5.324634 4.916879 3.220448 4.462619 1.107264 2.355371 6.819509 5.984927 3.438166 0.000000 5.177777 4.148844 2.235271 7.051671 6.309042 5.653038 3.314900 3.344719 2.906350 4.706152 4.704678 2.751366 4.258050 2.180910 5.779212 5.782163 5.123593 4.978913 3.297977 4.546871 1.103977 2.495554 6.785331 6.057115 3.541127 1.783655 0.000000 5.821228 5.708978 4.004591 8.464914 7.877594 4.820387 4.410574 4.768678 3.492148 5.693995 6.172841 4.324642 4.609930 2.166189 7.137986 6.932690 6.684517 4.892818 2.602155 4.021301 1.102338 3.764643 7.855481 5.968586 2.333154 1.779042 1.789018 0.000000 5.492564 2.616213 0.992256 5.390459 4.293558 7.797585 3.461775 2.669005 4.132076 4.505367 3.312142 2.010692 5.276327 4.418264 4.446439 4.957600 3.323001 6.398479 5.674031 6.533586 3.981979 2.865940 5.964081 7.296396 6.218676 4.277517 3.005864 4.791757 0.000000 4.938843 5.348164 6.538800 0.990238 3.987230 9.813826 4.773656 4.457528 6.113099 3.915933 3.257143 5.640979 6.131656 7.460049 1.979788 2.535656 3.979428 7.390963 8.521228 8.500754 7.999376 6.407904 2.416986 7.625813 9.544186 7.822679 7.753221 9.097269 6.192838 0.000000 4.965178 9.585580 8.124795 9.827473 10.969386 0.989209 6.082822 7.425755 4.734313 6.131796 8.520939 8.176618 3.911800 4.460491 8.532708 7.401882 9.790924 2.539643 3.243236 1.988848 5.761364 8.092750 7.630526 2.435404 3.533881 6.364254 6.472202 5.757093 8.415156 9.903377 0.000000 0.6333162 0.2022303 0.1563195 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9391 LenP2D= 30942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1027.31480364861 -1027.43157378141 -0.116770132806 -1027.54298956125 -0.111415779841 -1026.80368052820 0.739309033049 -1027.61199963004 -0.808319101840 -1027.67202135086 -0.060021720812 -1027.67944068649 -0.007419335638 -1027.67996657465 -0.000525888161 -1027.68000104612 -0.000034471466 -1027.68001279989 -0.000011753769 -1027.68004196205 -0.000029162163 -1027.68004214946 -0.000000187407 -1027.68004230383 -0.000000154369 -1027.68004244290 -0.000000139073 -1027.68004247736 -0.000000034456 -1027.68004247809 -0.000000000736 -1027.68004247821 -0.000000000112 -1027.68004247820 0.000000000006 -1027.68004248 18 1.024115757416e+03 -5.673429527594e+03 1.986945341752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98970847e+00 1.90804436e+00 -3.97599297e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000222445 0.000429973 -0.000017077 -0.002587720 -0.011709190 0.009898661 0.017499410 -0.022299407 -0.021814971 -0.026792691 0.020188894 -0.001817488 -0.075538261 0.017347351 -0.001842768 0.031941048 0.005188218 -0.000897091 0.018570166 0.024285909 -0.002402774 -0.028663567 -0.007562733 0.007433464 0.001813558 0.012899601 -0.001616318 0.008052651 -0.013320193 0.000760587 0.013646979 -0.012897817 0.001542360 -0.003480753 0.005705976 0.007571736 -0.006382704 0.000150848 0.000230043 0.008578278 -0.004200558 0.001437118 0.012639941 0.007333673 -0.001891339 -0.010919109 -0.003834724 0.000500270 0.053061794 -0.005769583 0.002411536 0.001081329 -0.006416512 0.000643243 -0.005378207 -0.002429730 -0.000091088 -0.006551968 0.003581599 -0.000452902 -0.006059911 -0.017325621 -0.005652184 0.000854934 0.005319167 -0.003505459 0.000249242 0.005756175 -0.000481105 0.003241955 0.007090944 -0.000786290 0.001447718 -0.001216761 0.000225314 -0.002209973 -0.000548668 0.003433983 0.000762664 0.000946976 0.004611718 0.004563362 0.000854953 0.001412264 -0.002049845 0.002446660 -0.000040843 -0.000673282 -0.006604552 0.000785584 -0.000939485 -0.003390871 0.000411815 0.075538261 0.013347316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1027.69635161777 -1027.69638182935 -0.000030211587 -1027.69638071465 0.000001114702 -1027.69643293505 -0.000052220399 -1027.69643226161 0.000000673440 -1027.69643334985 -0.000001088240 -1027.69643346912 -0.000000119273 -1027.69643348250 -0.000000013377 -1027.69643348355 -0.000000001046 -1027.69643348360 -0.000000000050 -1027.69643348357 0.000000000026 -1027.69643348 11 1.023118193029e+03 -5.630809409723e+03 1.966141603601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847050 -18.821643 -18.811943 -18.802657 -18.794145 -18.764426 -10.033707 -10.029255 -10.010137 -9.998964 -9.991872 -9.987755 -9.956100 -9.952789 -9.946399 -9.944239 -9.943406 -9.938384 -9.931011 -9.916295 -9.897439 -1.039133 -1.014231 -1.003941 -0.990425 -0.970440 -0.930815 -0.820370 -0.805111 -0.742640 -0.738205 -0.716966 -0.692453 -0.664170 -0.640481 -0.615605 -0.602490 -0.576179 -0.560819 -0.537771 -0.520629 -0.510122 -0.504118 -0.478232 -0.465318 -0.459962 -0.447353 -0.444239 -0.431265 -0.426519 -0.401613 -0.399366 -0.391236 -0.383185 -0.379954 -0.371914 -0.368624 -0.362107 -0.352432 -0.341438 -0.338027 -0.330953 -0.325134 -0.322771 -0.318128 -0.314583 -0.300684 -0.274188 -0.258709 -0.251055 -0.247689 -0.229191 -0.225266 -0.202497 -0.097527 -0.079946 -0.048332 -0.029101 0.002627 0.007717 0.015222 0.036460 0.042481 0.058543 0.064631 0.075670 0.085932 0.090131 0.101030 0.114516 0.122318 0.127620 0.140445 0.144227 0.151151 0.162200 0.163911 0.169010 0.176141 0.184506 0.193210 0.199466 0.206907 0.214036 0.224827 0.226750 0.233988 0.239552 0.249259 0.256718 0.264439 0.273027 0.280591 0.281483 0.285983 0.305942 0.311563 0.313773 0.317944 0.321279 0.337122 0.338907 0.341930 0.347062 0.356841 0.357773 0.359557 0.365232 0.367844 0.374758 0.384157 0.394062 0.405523 0.418142 0.424867 0.429230 0.434183 0.442445 0.446851 0.465745 0.479088 0.494425 0.501584 0.510924 0.524124 0.529796 0.541245 0.549728 0.569842 0.574500 0.589172 0.594247 0.615497 0.631406 0.640244 0.647103 0.661917 0.667844 0.696482 0.706619 0.708216 0.718016 0.724276 0.746177 0.761121 0.764683 0.785603 0.799861 0.806311 0.813775 0.845016 0.845722 0.857890 0.866956 0.874685 0.899637 0.900418 0.905064 0.924866 0.948629 0.965933 0.969587 0.995210 1.014413 1.023143 1.040491 1.067060 1.069914 1.083282 1.098691 1.117623 1.131339 1.136640 1.165703 1.184336 1.206911 1.228345 1.259282 1.280661 1.301808 1.354467 1.376035 1.387557 1.612234 1.683530 1.711650 1.729447 1.763518 1.779368 22.229988 22.426199 22.483395 22.508528 22.525469 22.543815 22.565580 22.587191 22.644074 22.647616 22.681835 22.701361 22.727015 22.776501 22.810502 41.467454 41.482861 41.504775 41.526074 41.528730 41.553524 29.115476 29.116268 29.116780 29.115379 29.117472 29.116572 15.955919 15.959901 15.956017 15.953166 15.957168 15.953074 15.951874 15.952169 15.951256 15.953089 15.955660 15.952266 15.953145 15.953451 15.954819 2.479382 2.377635 2.582584 2.583889 2.617576 2.787963 1.673877 1.600050 1.736365 1.753874 1.681170 1.879543 1.746066 1.661212 1.689474 1.742454 1.714940 1.707405 1.824539 1.818751 1.652201 1.569183 1.656579 1.680431 1.474859 1.495058 1.736258 1.458800 1.527735 1.584757 1.432070 1.432862 1.196355 1.823297 1.967489 1.632720 1.652688 1.809420 1.528473 2.345352 2.023986 2.096195 2.022543 1.944421 1.893860 1.568315 2.244239 1.746922 2.163419 1.780557 2.497132 1.539950 1.711300 1.854464 1.820244 1.626660 1.827127 2.011426 1.488860 1.457959 1.562155 2.384302 2.528128 1.881359 1.753800 1.578672 1.956388 1.925435 1.966304 1.447604 1.270871 1.662514 1.649474 2.110385 2.313845 1.947738 2.144540 2.107756 1.821728 1.704859 1.974375 1.801431 1.312345 1.523609 1.474571 1.544829 1.330661 1.673081 1.778375 1.401195 1.482123 1.601421 1.434930 1.669620 1.850653 1.542343 1.579083 1.767665 2.248172 2.238002 1.514630 1.650668 1.884977 1.551912 1.746260 2.224767 2.303779 1.688417 1.531445 2.159608 2.402676 2.389332 2.002036 1.771273 2.199565 2.022327 2.181722 1.733064 1.600688 2.288905 1.743680 2.225211 2.375553 2.289243 2.454274 2.825625 1.828708 2.587679 2.688708 2.806493 2.001264 2.618122 2.531641 2.603916 2.537832 2.567595 2.539800 2.505763 2.680396 2.445510 2.379475 2.628999 2.637046 2.669472 2.582311 2.456292 2.495797 2.622896 2.441589 2.808336 2.958578 2.905920 2.593824 2.880486 2.564682 2.888817 2.787561 2.741913 2.696217 2.775745 2.704395 2.866795 2.759069 2.744662 2.814316 2.714160 2.788432 2.747885 2.977380 2.941439 2.893612 3.013699 2.985429 2.853490 3.117692 2.827999 3.132517 2.855100 2.932887 2.977617 2.893612 2.913959 5.100023 5.044678 5.137512 5.059867 5.374178 5.257786 57.411371 57.407067 57.400553 57.407339 57.403574 57.405709 57.408489 57.407925 57.395892 57.401560 57.397671 57.401243 57.395540 57.390268 57.387569 105.849495 105.846607 105.845432 105.842913 105.846356 105.840074 1.023118193029D+03 PT2760.700S 2017-10-17T20:32:47.000+02:00 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.251421 -0.231304 -0.407465 -0.373764 -0.140584 -0.417502 0.128404 0.266239 0.039647 0.207380 -0.076703 -0.203675 0.227769 0.485402 0.164057 -0.641268 0.101442 -0.623402 -0.637473 0.356837 -0.863185 0.253107 0.260601 0.263350 0.267336 0.211302 0.293845 0.239632 0.367738 0.371142 0.362517 0.00000 -18.76443 -10.03371 -10.02926 -10.01014 -9.99896 -9.99187 -9.98776 -9.95610 -9.95279 -9.94640 -9.94424 -9.94341 -9.93838 -9.93101 -9.91629 -9.89744 -1.03913 -1.01423 -1.00394 -0.99043 -0.97044 -0.93081 -0.82037 -0.80511 -0.74264 -0.73821 -0.71697 -0.69245 -0.66417 -0.64048 -0.61561 -0.60249 -0.57618 -0.56082 -0.53777 -0.52063 -0.51012 -0.50412 -0.47823 -0.46532 -0.45996 -0.44735 -0.44424 -0.43126 -0.42652 -0.40161 -0.39937 -0.39124 -0.38319 -0.37995 -0.37191 -0.36862 -0.36211 -0.35243 -0.34144 -0.33803 -0.33095 -0.32513 -0.32277 -0.31813 -0.31458 -0.30068 -0.27419 -0.25871 -0.25105 -0.24769 -0.22919 -0.22527 -0.20250 -0.09753 -0.07995 -0.04833 -0.02910 0.00263 0.00772 0.01522 0.03646 0.04248 0.05854 0.06463 0.07567 0.08593 0.09013 0.10103 0.11452 0.12232 0.12762 0.14044 0.14423 0.15115 0.16220 0.16391 0.16901 0.17614 0.18451 0.19321 0.19947 0.20691 0.21404 0.22483 0.22675 0.23399 0.23955 0.24926 0.25672 0.26444 0.27303 0.28059 0.28148 0.28598 0.30594 0.31156 0.31377 0.31794 0.32128 0.33712 0.33891 0.34193 0.34706 0.35684 0.35777 0.35956 0.36523 0.36784 0.37476 0.38416 0.39406 0.40552 0.41814 0.42487 0.42923 0.43418 0.44245 0.44685 0.46575 0.47909 0.49442 0.50158 0.51092 0.52412 0.52980 0.54124 0.54973 0.56984 0.57450 0.58917 0.59425 0.61550 0.63141 0.64024 0.64710 0.66192 0.66784 0.69648 0.70662 0.70822 0.71802 0.72428 0.74618 0.76112 0.76468 0.78560 0.79986 0.80631 0.81377 0.84502 0.84572 0.85789 0.86696 0.87468 0.89964 0.90042 0.90506 0.92487 0.94863 0.96593 0.96959 0.99521 1.01441 1.02314 1.04049 1.06706 1.06991 1.08328 1.09869 1.11762 1.13134 1.13664 1.16570 1.18434 1.20691 1.22834 1.25928 1.28066 1.30181 1.35447 1.37604 1.38756 1.61223 1.68353 1.71165 1.72945 1.76352 1.77937 22.22999 22.42620 22.48340 22.50853 22.52547 22.54381 22.56558 22.58719 22.64407 22.64762 22.68183 22.70136 22.72701 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1.13231 0.85943 0.94952 0.89856 1.02451 1.12069 1.30889 0.28446 0.32374 0.52351 1.17424 0.81376 0.74231 0.47808 0.91855 0.89178 0.82912 -0.14552 -0.07538 0.21913 1.17432 0.81370 0.74672 0.48491 0.92348 0.89660 0.78558 -0.19825 -0.08442 0.22446 1.17423 0.81381 0.74031 0.48657 0.88313 0.91136 0.84946 -0.08818 -0.06433 0.23065 1.17442 0.81374 0.77195 0.35141 0.80989 0.90922 0.82218 -0.04657 0.00546 0.19556 1.17421 0.81385 0.74020 0.50166 0.90269 0.90206 0.84659 -0.09385 -0.00280 0.26293 1.17452 0.81393 0.75519 0.60990 0.73892 0.90449 0.84946 0.09446 0.09734 0.16588 1.17442 0.81372 0.77057 0.35195 0.89545 0.81209 0.83603 -0.09396 0.01746 0.20530 1.17441 0.81385 0.75545 0.42238 0.91460 0.90274 0.74981 -0.17525 -0.18420 0.18855 1.17443 0.81384 0.77077 0.35855 0.81198 0.91574 0.80376 0.04673 -0.01547 0.18297 1.17422 0.81413 0.73495 0.58474 0.89419 0.93794 0.83819 0.17158 0.17851 0.26918 1.17461 0.81383 0.79870 0.24476 0.89538 0.80915 0.74565 0.06530 0.17725 0.16024 1.17420 0.81415 0.73293 0.58587 0.90278 0.92489 0.84809 0.18611 0.14045 0.27386 1.17431 0.81402 0.74483 0.57708 0.92123 0.91026 0.80843 0.16296 0.23107 0.25853 1.17447 0.81399 0.77584 0.32557 0.75734 0.96067 0.80348 -0.02534 -0.10628 0.19296 1.17415 0.81425 0.71903 0.77328 0.94526 0.86920 0.93117 0.24323 0.16073 0.22771 0.51585 0.23104 0.50754 0.23517 0.50834 0.23467 0.51091 0.22853 0.50803 0.27379 0.50187 0.20542 0.51171 0.25078 0.48182 0.15602 0.48230 0.14997 0.48365 0.15510 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.257997 -0.221823 -0.400797 -0.374190 -0.170065 -0.425612 0.153923 0.232903 0.063001 0.192745 -0.047534 -0.204094 0.216989 0.437651 0.136707 -0.597642 0.115121 -0.583343 -0.602720 0.327301 -0.858024 0.253112 0.257289 0.256987 0.260563 0.218181 0.292716 0.237514 0.362157 0.367738 0.361243 0.00000 2.17834492e+00 1.93377717e+00 -3.72296872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5368 4.9152 -0.9463 7.4639 -141.5570 -107.6072 -117.9657 -7.1258 3.6245 -2.1506 -19.1804 14.7694 4.4110 -7.1258 3.6245 -2.1506 215.6476 105.7173 -17.0231 -1.4830 130.2633 -29.9093 -20.5717 -2.7901 -0.5831 -9.7094 -6632.0610 -1885.2063 -183.1667 205.1021 19.7308 -265.9252 0.4541 24.2280 62.1955 -1110.7273 -1051.2274 -359.8658 -1.0544 24.8675 20.5597 0 -1027.6964335 7.393E-9 8.143E-5 -14.2601638,10.9807116,3.2794522,-5.297869,2.6947613,-1.5988914 C01 [X(C15H10O6)] 2.1783449 1.9337772 -0.3722969 @ -0.000054930 -0.000052636 -0.000040652 -0.000160280 0.000173475 -0.000035565 -0.000145727 0.000139946 0.000220508 0.000019532 -0.000032738 -0.000000492 -0.000182320 0.000051789 0.000040613 -0.000092584 -0.000021097 -0.000000374 -0.000066357 -0.000048591 -0.000035666 0.000024356 0.000057065 0.000036491 0.000010407 0.000015355 0.000016585 0.000052822 0.000095511 0.000013451 0.000012561 0.000045163 0.000028215 0.000237553 -0.000176952 -0.000273506 0.000031392 -0.000001166 0.000051789 -0.000044351 -0.000048883 -0.000038135 -0.000102257 -0.000050206 0.000014408 0.000070019 -0.000064450 -0.000005177 0.000320120 -0.000219171 -0.000075795 -0.000011234 -0.000033662 -0.000003745 0.000006972 0.000066388 0.000008795 0.000060808 -0.000014632 0.000022584 0.000076465 0.000007082 -0.000043766 0.000026918 0.000042227 0.000071992 -0.000030464 0.000000117 -0.000002723 -0.000005291 -0.000007028 0.000002687 -0.000013797 -0.000012791 0.000003772 -0.000025821 0.000004668 0.000030388 -0.000006042 -0.000002559 0.000021824 -0.000024935 0.000025118 0.000005315 -0.000016330 -0.000012973 -0.000021532 0.000017737 0.000048608 -0.000008683 0.000015058 0.000027023 -0.000003606 276.15689999999984 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000190922 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18900.inp" -scrdir="/scratch/" chk=000190922-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 000190922 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000326 0.000081 0.014317 0.003360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.8531825691 230 544 230 74 74 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 31 31 31 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 0 276.15689999999984 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999301 0.000000 5.484380 2.404796 0.000000 4.919784 4.384058 5.710319 0.000000 6.613344 2.340707 4.477610 3.025223 0.000000 4.932337 8.984626 7.436614 9.639880 10.521142 0.000000 2.347911 3.773834 3.280266 4.286953 4.886598 5.665224 0.000000 3.627465 2.383321 2.492696 3.728505 3.591869 6.937381 1.411634 0.000000 2.356062 4.877126 3.800034 5.711265 6.285722 4.235436 1.473107 2.705689 0.000000 1.405792 4.704981 4.533588 3.705800 5.207615 5.939629 1.436981 2.397957 2.323193 0.000000 4.146737 2.352128 3.411341 2.414337 2.492920 8.127979 2.462965 1.416999 3.918733 2.744892 0.000000 5.008988 1.482165 1.446313 4.780777 3.571817 7.541479 2.669686 1.525741 3.530809 3.884245 2.384780 0.000000 1.420934 6.051304 5.097765 5.954562 7.135864 3.691618 2.308680 3.717864 1.426432 2.249798 4.654794 4.811012 0.000000 3.679188 5.348341 3.875994 6.981287 7.125149 3.716113 2.700273 3.589234 1.431171 3.747704 4.958718 3.882121 2.445041 0.000000 3.721020 3.740170 4.671373 1.390727 3.202640 8.298505 2.898162 2.481913 4.321748 2.405465 1.421442 3.747746 4.631500 5.595451 0.000000 2.459667 4.754862 5.141453 2.465929 4.594096 7.281738 2.527568 2.853863 3.686371 1.398800 2.442726 4.352368 3.596500 5.090798 1.416518 0.000000 5.612071 1.449869 3.411290 2.996404 1.236538 9.315057 3.718437 2.377951 5.082191 4.217817 1.485236 2.404706 6.003856 5.890565 2.613052 3.863621 0.000000 2.471320 7.351887 6.184957 7.289036 8.527433 2.470835 3.670597 5.065785 2.513183 3.592323 6.050224 6.038225 1.397082 2.910719 5.994614 4.874038 7.384003 0.000000 4.162777 6.759595 5.180206 8.142360 8.506288 2.393922 3.884033 4.938244 2.431829 4.648721 6.266545 5.290499 2.747633 1.412037 6.753151 6.044684 7.274308 2.469571 0.000000 3.711950 7.629013 6.181654 8.281604 9.121422 1.402257 4.263204 5.541244 2.836669 4.597959 6.726070 6.204748 2.374285 2.481403 6.926998 5.966120 7.918539 1.414149 1.419361 0.000000 4.945981 4.775655 3.199453 7.363439 6.864299 4.910709 3.345610 3.673898 2.591979 4.674299 5.080688 3.344507 3.865278 1.514034 6.038108 5.870341 5.654562 4.422578 2.523260 3.849471 0.000000 5.399074 2.094327 2.023408 5.564621 4.266101 7.387243 3.091561 2.230972 3.644372 4.406843 3.196621 1.098515 5.005623 3.689632 4.513872 5.018820 3.171520 6.122312 5.060432 6.109629 2.870928 0.000000 2.719055 5.796522 6.201949 2.767033 5.379316 7.649197 3.501960 3.947602 4.476066 2.168323 3.453542 5.446168 4.070441 5.905394 2.204666 1.094637 4.800249 5.182435 6.709228 6.420450 6.820495 6.103895 0.000000 2.745690 8.228668 7.158568 7.662598 9.214993 2.783654 4.472963 5.884160 3.496057 4.079452 6.722216 6.977287 2.178350 4.004565 6.457473 5.198153 8.124088 1.094251 3.478281 2.212598 5.516449 7.117369 5.281394 0.000000 5.256459 7.356662 5.647474 9.120588 9.260760 2.558370 4.837014 5.758757 3.432820 5.704996 7.134832 5.882943 3.840610 2.176249 7.730840 7.094742 8.025716 3.437822 1.093894 2.155867 2.722338 5.522915 7.789025 4.358715 0.000000 5.177610 4.421591 3.386729 7.150058 6.491092 5.544996 3.422207 3.542969 2.946809 4.757565 4.865965 3.118662 4.242220 2.170664 5.882237 5.842605 5.324634 4.916879 3.220449 4.462619 1.107264 2.355372 6.819510 5.984927 3.438167 0.000000 5.177776 4.148843 2.235271 7.051672 6.309041 5.653038 3.314900 3.344719 2.906350 4.706153 4.704678 2.751366 4.258049 2.180910 5.779212 5.782163 5.123593 4.978913 3.297977 4.546872 1.103978 2.495554 6.785331 6.057115 3.541128 1.783655 0.000000 5.821228 5.708978 4.004591 8.464915 7.877594 4.820388 4.410575 4.768678 3.492148 5.693996 6.172841 4.324643 4.609929 2.166190 7.137986 6.932691 6.684517 4.892818 2.602156 4.021302 1.102339 3.764644 7.855482 5.968586 2.333154 1.779042 1.789019 0.000000 5.492565 2.616213 0.992257 5.390459 4.293557 7.797585 3.461776 2.669006 4.132076 4.505368 3.312143 2.010693 5.276327 4.418264 4.446439 4.957600 3.323001 6.398479 5.674031 6.533587 3.981980 2.865940 5.964082 7.296396 6.218677 4.277517 3.005865 4.791758 0.000000 4.938843 5.348164 6.538800 0.990237 3.987230 9.813825 4.773656 4.457528 6.113099 3.915932 3.257142 5.640978 6.131656 7.460048 1.979788 2.535655 3.979428 7.390962 8.521228 8.500753 7.999375 6.407904 2.416986 7.625813 9.544186 7.822679 7.753220 9.097269 6.192838 0.000000 4.965178 9.585579 8.124795 9.827474 10.969386 0.989208 6.082821 7.425755 4.734313 6.131796 8.520939 8.176618 3.911800 4.460491 8.532708 7.401882 9.790924 2.539642 3.243236 1.988847 5.761363 8.092751 7.630526 2.435404 3.533881 6.364254 6.472202 5.757093 8.415156 9.903377 0.000000 C15H10O6 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 0 276.15689999999984 AuxInfo=1/0/N:21,19,18,16,14,20,15,13,10,9,11,7,8,17,12,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31OOOOO1OC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s8;s2s3s8;s1s9;s9;s4s11;s10s15;s2s5s11;s13;s14;s6s18s19;s14;s12;s16;s18;s19;s21;s21;s21;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6333163 0.2022303 0.1563195 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= 10731 NPrTT= 56416 LenC2= 9391 LenP2D= 30942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1027.34250884001 -1027.44622340321 -0.103714563204 -1027.51379590753 -0.067572504317 -1026.92047911047 0.593316797054 -1027.65020682703 -0.729727716553 -1027.69055258832 -0.040345761288 -1027.69596526487 -0.005412676554 -1027.69629792462 -0.000332659750 -1027.69633137652 -0.000033451903 -1027.69634292786 -0.000011551340 -1027.69642681033 -0.000083882472 -1027.69642700132 -0.000000190981 -1027.69642707250 -0.000000071187 -1027.69642723451 -0.000000162011 -1027.69642728005 -0.000000045538 -1027.69642728083 -0.000000000779 -1027.69642728094 -0.000000000106 -1027.69642728094 0.000000000002 -1027.69642728 18 1.023118236537e+03 -5.630809418183e+03 1.966141571796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035353. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 9.67D+02 1.94D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 2.32D+02 2.56D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.02D+00 1.05D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 1.66D-03 3.67D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 3.47D-07 5.14D-05. 24 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 4.47D-11 7.38D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 9.25D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.992 11.554 194.579 2.766 -5.670 83.120 656.991 27.597 414.004 11.387 -16.773 134.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2590.700S 2017-10-17T20:43:44.000+02:00 -18.84705 -18.82164 -18.81194 -18.80266 -18.79415 -18.76443 -10.03371 -10.02925 -10.01014 -9.99897 -9.99187 -9.98775 -9.95610 -9.95279 -9.94640 -9.94424 -9.94340 -9.93838 -9.93101 -9.91629 -9.89744 -1.03914 -1.01423 -1.00394 -0.99042 -0.97044 -0.93082 -0.82037 -0.80511 -0.74264 -0.73821 -0.71697 -0.69245 -0.66417 -0.64048 -0.61561 -0.60249 -0.57618 -0.56082 -0.53777 -0.52063 -0.51012 -0.50412 -0.47823 -0.46532 -0.45996 -0.44735 -0.44424 -0.43127 -0.42652 -0.40161 -0.39937 -0.39124 -0.38318 -0.37995 -0.37191 -0.36862 -0.36211 -0.35243 -0.34144 -0.33803 -0.33095 -0.32513 -0.32277 -0.31813 -0.31458 -0.30068 -0.27419 -0.25871 -0.25105 -0.24769 -0.22919 -0.22527 -0.20250 -0.09753 -0.07995 -0.04833 -0.02910 0.00263 0.00772 0.01522 0.03646 0.04248 0.05855 0.06463 0.07567 0.08593 0.09013 0.10103 0.11452 0.12232 0.12762 0.14045 0.14422 0.15115 0.16220 0.16391 0.16901 0.17614 0.18451 0.19321 0.19947 0.20691 0.21402 0.22484 0.22674 0.23400 0.23956 0.24926 0.25672 0.26445 0.27303 0.28060 0.28149 0.28599 0.30593 0.31155 0.31376 0.31795 0.32128 0.33713 0.33890 0.34193 0.34706 0.35685 0.35777 0.35956 0.36523 0.36786 0.37476 0.38415 0.39406 0.40552 0.41815 0.42487 0.42924 0.43418 0.44245 0.44685 0.46574 0.47908 0.49442 0.50158 0.51093 0.52412 0.52980 0.54124 0.54971 0.56984 0.57450 0.58917 0.59425 0.61549 0.63140 0.64025 0.64711 0.66192 0.66785 0.69648 0.70661 0.70822 0.71802 0.72427 0.74618 0.76112 0.76468 0.78561 0.79986 0.80631 0.81378 0.84501 0.84572 0.85789 0.86695 0.87468 0.89963 0.90042 0.90506 0.92487 0.94863 0.96593 0.96959 0.99520 1.01444 1.02314 1.04049 1.06706 1.06991 1.08327 1.09868 1.11761 1.13134 1.13662 1.16569 1.18433 1.20690 1.22834 1.25929 1.28066 1.30181 1.35447 1.37603 1.38755 1.61223 1.68353 1.71165 1.72944 1.76351 1.77937 22.22999 22.42620 22.48340 22.50853 22.52547 22.54381 22.56558 22.58719 22.64408 22.64762 22.68184 22.70136 22.72702 22.77650 22.81050 41.46745 41.48286 41.50478 41.52607 41.52873 41.55352 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 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.257984 -0.221845 -0.400812 -0.374179 -0.170063 -0.425610 0.153795 0.233067 0.063090 0.192630 -0.047522 -0.204038 0.216960 0.437694 0.136631 -0.597601 0.115129 -0.583344 -0.602757 0.327297 -0.858023 0.253109 0.257291 0.256983 0.260572 0.218177 0.292710 0.237509 0.362150 0.367743 0.361241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C C C C C C C -0.257984 -0.221845 -0.038662 -0.006436 -0.170063 -0.064369 0.153795 0.233067 0.063090 0.192630 -0.047522 0.049071 0.216960 0.437694 0.136631 -0.340309 0.115129 -0.326361 -0.342186 0.327297 -0.109628 0.00000 2.19847291e+00 -1.92456114e+00 2.93349954e-01 3.17992206e+02 1.15543846e+01 1.94579117e+02 2.76557265e+00 -5.66955624e+00 8.31196763e+01 -7.8892 -3.5558 -0.0010 -0.0004 -0.0003 6.1029 48.1271 68.7068 88.8276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1202 68.7050 88.8258 130.7933 146.2015 152.3050 183.3527 210.9647 223.6341 238.6428 263.7287 275.6686 282.8722 298.6563 323.9339 324.6897 358.7824 364.1618 386.5119 396.9198 418.7174 451.0174 462.2717 517.1896 528.1261 540.2483 544.9985 578.9949 604.6050 609.8385 617.1108 621.0354 666.2350 696.1372 714.5196 737.5636 743.2534 757.9840 801.5862 817.3651 832.9709 875.9780 879.8831 921.1477 950.1109 966.6916 985.2795 990.9302 1033.5643 1043.7959 1054.5824 1102.1364 1129.7760 1152.6734 1156.2287 1198.9596 1223.9067 1231.7437 1255.1184 1272.2354 1291.2401 1310.0947 1368.1884 1406.9613 1408.6794 1414.7391 1436.1725 1443.4540 1468.1588 1475.0511 1494.2925 1504.2371 1582.5032 1602.6037 1631.9388 1652.3190 1718.3999 2975.6764 3059.6161 3093.9564 3108.7199 3156.6956 3158.4685 3165.6087 3545.5891 3570.6202 3585.4804 6.2711 6.6338 7.9783 8.1181 7.2503 5.9576 5.2221 3.0028 4.1196 1.3093 3.7612 5.4664 5.2173 2.1335 3.2256 5.5602 1.1684 2.3332 1.2085 7.1393 7.2520 5.3766 6.7554 7.1322 5.6984 3.6397 5.2636 7.9814 7.1431 4.7158 6.0267 4.3771 5.7107 4.6766 6.3324 6.7642 5.6095 6.5601 8.4707 1.6064 1.5636 1.4598 7.8751 6.7889 4.0093 6.2031 4.9341 4.4139 2.9546 2.6563 1.5640 3.4344 1.7764 1.3170 1.4578 2.1069 1.4414 2.0164 1.7593 1.9002 5.0417 6.2188 1.1662 3.7641 2.4722 1.8537 2.9881 5.4412 6.9916 1.0865 3.5025 1.2320 8.0436 8.7631 8.0169 8.1897 12.9434 1.0393 1.0955 1.0989 1.0866 1.0928 1.0935 1.0920 1.0659 1.0662 1.0662 0.0086 0.0184 0.0371 0.0818 0.0913 0.0814 0.1034 0.0787 0.1214 0.0439 0.1541 0.2448 0.2460 0.1121 0.1994 0.3454 0.0886 0.1823 0.1064 0.6627 0.7491 0.6444 0.8505 1.1240 0.9364 0.6259 0.9211 1.5764 1.5384 1.0333 1.3522 0.9946 1.4935 1.3353 1.9048 2.1680 1.8258 2.2207 3.2068 0.6323 0.6392 0.6600 3.5922 3.3940 2.1324 3.4153 2.8221 2.5536 1.8596 1.7051 1.0248 2.4579 1.3359 1.0310 1.1482 1.7844 1.2722 1.8024 1.6329 1.8121 4.9527 6.2888 1.2862 4.3901 2.8904 2.1859 3.6313 6.6797 8.8792 1.3928 4.6078 1.6425 11.8683 13.2606 12.5795 13.1736 22.5189 5.4219 6.0420 6.1977 6.1870 6.4160 6.4274 6.4473 7.8948 8.0093 8.0755 0.6786 0.1785 1.5945 0.6515 0.8912 0.2256 2.5073 7.9100 0.5945 0.3290 2.2600 1.3516 2.4770 21.7262 70.9934 9.7289 112.4502 69.9131 137.2786 1.9174 6.0093 33.3611 20.2367 26.8278 0.7421 2.6633 1.8491 0.8868 10.7541 7.6791 17.1346 0.9124 21.3957 5.4380 23.2031 0.9338 7.6511 1.6117 52.2880 26.4129 58.7021 20.3120 130.0992 111.6166 67.7479 54.5565 17.9955 39.6971 138.2492 26.7569 11.8965 92.3973 421.9194 105.0608 14.7145 55.8684 16.6487 98.2728 64.4056 5.1624 10.9247 77.4504 33.5590 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