Gaussian 09 GINC-KIMIK2026 CBGUSER 000179748 EM64L-G09RevD.01 7-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 196.11529999999993 0 1 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14885.inp" -scrdir="/scratch/" chk=000179748.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 000179748 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 15 5 24 6 26 14 15 14 6 7 8 9 16 17 18 19 10 20 21 22 23 11 25 12 27 13 14 28 29 30 31 32 33 1.4534 0.9748 1.4372 0.9894 1.3793 1.4534 1.2114 1.5669 1.5226 1.5087 1.5176 1.1149 1.0961 1.1019 1.0945 1.3387 1.0946 1.1001 1.0944 1.0979 1.4616 1.0952 1.3473 1.101 1.488 1.4926 1.1027 1.0975 1.1021 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 1 1 1 6 6 7 2 2 2 5 5 9 5 5 5 17 17 18 5 5 10 6 6 6 21 21 22 8 8 11 10 10 12 11 11 13 12 12 12 28 28 29 3 3 4 3 3 3 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 24 26 15 6 7 8 7 8 8 5 9 16 9 16 16 17 18 19 18 19 19 10 20 20 21 22 23 22 23 23 11 25 25 12 27 27 13 14 14 28 29 30 29 30 30 4 12 12 31 32 33 32 33 33 111.3836 109.2718 116.1544 99.7856 109.0805 107.2754 113.7454 111.5624 114.1772 108.0226 105.4394 107.8214 114.2569 108.9426 112.0465 111.9041 110.0959 112.2718 106.6981 107.4347 108.1994 124.5762 113.1923 122.2255 110.0561 112.059 111.4893 108.0908 105.9822 108.9264 122.2947 121.5908 116.1145 124.474 116.044 119.482 126.2998 117.3647 116.3354 110.9632 112.9651 110.9201 107.7496 106.2062 107.7316 121.1326 110.626 128.2414 102.4942 109.6247 109.601 112.1102 112.1012 110.5965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 26 26 26 15 15 14 14 14 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 6 6 7 7 2 2 2 5 5 5 16 16 16 5 5 20 20 8 8 25 25 10 10 27 27 11 11 11 14 14 14 11 11 13 13 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 5 5 5 6 6 6 14 14 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 6 7 8 5 9 16 4 12 31 32 33 2 9 16 2 9 16 2 9 16 17 18 19 17 18 19 17 18 19 10 20 10 20 10 20 21 22 23 21 22 23 21 22 23 11 25 11 25 12 27 12 27 13 14 13 14 28 29 30 28 29 30 3 4 3 4 165.9183 46.4441 -77.7097 51.5404 174.0921 -66.0516 -0.0522 179.8762 179.8566 60.6273 -60.9352 -56.7867 -173.7664 60.0812 59.2072 -57.7725 176.0751 -169.877 73.1433 -53.0091 177.9104 59.4293 -61.183 67.506 -50.9751 -171.5874 -62.1074 179.4114 58.7991 164.9195 -15.965 -86.7631 92.3524 43.9304 -136.954 61.4478 -178.2461 -55.858 179.9056 -59.7884 62.5997 -55.5788 64.7272 -172.8846 179.1382 -0.9443 0.0993 -179.9833 179.8218 -0.1446 -0.0998 179.9337 -0.1019 -179.9834 179.8634 -0.018 123.7498 2.6238 -118.4476 -56.3676 -177.4937 61.435 -176.775 3.147 3.3316 -176.7464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7001 LenP2D= 22779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.23D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00468 0.00511 0.00617 0.00639 0.00848 0.00931 0.00986 0.01244 0.01455 0.01495 0.01643 0.01971 0.02034 0.02159 0.02780 0.02859 0.04169 0.04371 0.05125 0.05504 0.05628 0.05798 0.05837 0.05908 0.07136 0.07275 0.07432 0.07967 0.08523 0.10145 0.10621 0.14087 0.15769 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16026 0.16031 0.16109 0.16190 0.16294 0.16425 0.17429 0.17768 0.18908 0.19835 0.21874 0.22063 0.22501 0.24729 0.24992 0.25106 0.25196 0.26392 0.27630 0.29864 0.30748 0.32073 0.32285 0.32545 0.33388 0.33455 0.33494 0.33583 0.33674 0.33945 0.34005 0.34080 0.34232 0.34273 0.34279 0.34283 0.34301 0.34361 0.34488 0.34757 0.35999 0.38108 0.39392 0.40869 0.49625 0.49784 0.52666 0.56260 0.57735 0.90201 RFO step: Lambda=-1.13077105D-07. 1 2 3 0.00215395 0.00000221 0.00000000 0.00000181 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.85195 1.87221 2.76904 1.88037 2.65431 2.79739 2.37961 2.96740 2.90316 2.85573 2.88840 2.10245 2.08669 2.08352 2.08987 2.59073 2.08111 2.08426 2.08678 2.08499 2.74676 2.07340 2.60558 2.07857 2.85952 2.82090 2.08787 2.08186 2.08820 2.07711 2.08479 2.08472 1.89935 1.85369 2.01022 1.75308 1.90472 1.86973 1.96569 1.93265 2.01645 1.90521 1.87214 1.91197 1.99873 1.85270 1.92242 1.95081 1.90349 1.93980 1.88631 1.88232 1.89974 2.21382 1.99236 2.07677 1.90963 1.93949 1.93252 1.89526 1.88039 1.90522 2.13681 2.08047 2.06591 2.21348 2.03994 2.02977 2.19517 2.02220 2.06582 1.93268 1.95681 1.93343 1.89199 1.85240 1.89285 2.12920 1.94234 2.21165 1.82993 1.92545 1.92603 1.94091 1.94076 1.90034 -3.12323 1.09077 -1.10408 0.85624 3.03118 -1.16557 0.00121 -3.13916 3.14079 1.04960 -1.05108 -0.93643 -3.03527 1.12297 1.08761 -1.01123 -3.13617 -2.90783 1.27652 -0.84842 -3.13602 1.06252 -1.03196 1.21617 -0.86847 -2.96296 -1.02866 -3.11331 1.07540 2.21315 -0.90441 -2.17406 0.99156 0.08694 -3.03062 1.08909 -3.10138 -0.98092 -3.07700 -0.98428 1.13618 -0.99064 1.10208 -3.06065 -3.12199 0.02084 -0.00546 3.13737 -3.13490 0.00796 0.00547 -3.13486 0.00361 -3.13677 -3.13924 0.00356 2.12922 0.01365 -2.10355 -1.01362 -3.12918 1.03680 3.13746 -0.00284 -0.00301 3.13987 -0.00004 -0.00007 0.00006 -0.00003 0.00000 -0.00004 0.00003 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00006 0.00002 0.00002 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 -0.00005 -0.00005 0.00004 0.00009 -0.00005 0.00002 -0.00011 -0.00004 0.00013 -0.00002 0.00003 -0.00013 -0.00006 0.00002 0.00013 0.00006 -0.00001 -0.00005 0.00013 -0.00009 0.00002 0.00002 -0.00005 -0.00002 0.00003 0.00000 0.00004 -0.00009 0.00004 -0.00003 0.00009 -0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00212 0.00209 0.00221 0.00031 0.00040 0.00035 0.00024 -0.00010 0.00009 0.00011 0.00011 0.00031 0.00036 0.00025 0.00027 0.00032 0.00022 0.00032 0.00037 0.00026 0.00033 0.00029 0.00033 0.00032 0.00028 0.00031 0.00019 0.00015 0.00019 -0.00136 -0.00104 -0.00132 -0.00100 -0.00122 -0.00090 0.00028 0.00027 0.00025 0.00030 0.00030 0.00028 0.00038 0.00038 0.00036 0.00050 0.00026 0.00017 -0.00007 -0.00062 -0.00058 -0.00039 -0.00034 -0.00002 0.00012 -0.00006 0.00007 -0.00032 -0.00034 -0.00033 -0.00045 -0.00047 -0.00046 -0.00008 -0.00044 0.00004 -0.00032 -0.00008 -0.00012 0.00017 -0.00006 0.00001 -0.00010 0.00001 -0.00029 0.00009 0.00006 -0.00008 -0.00006 0.00006 -0.00001 -0.00008 0.00006 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00014 0.00000 -0.00026 0.00010 0.00009 -0.00033 0.00034 0.00004 -0.00007 -0.00011 0.00011 -0.00001 0.00009 0.00000 0.00006 -0.00009 -0.00011 0.00002 0.00020 -0.00008 0.00002 -0.00003 0.00001 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0.00002 -0.00006 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00015 -0.00001 -0.00024 0.00005 0.00004 -0.00029 0.00043 -0.00001 -0.00005 -0.00023 0.00007 0.00011 0.00007 0.00003 -0.00007 -0.00015 -0.00010 0.00015 0.00025 -0.00009 -0.00003 0.00011 -0.00008 -0.00014 0.00023 -0.00015 -0.00007 0.00005 0.00007 0.00004 0.00002 -0.00006 -0.00007 0.00011 -0.00004 -0.00003 0.00001 0.00003 0.00005 0.00010 -0.00007 -0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00012 0.00002 0.00000 0.00000 0.00007 0.00003 0.00425 0.00468 0.00463 0.00032 0.00028 0.00023 -0.00028 -0.00031 0.00049 0.00054 0.00050 0.00012 0.00037 0.00021 -0.00008 0.00017 0.00001 0.00004 0.00029 0.00013 -0.00027 -0.00032 -0.00006 0.00015 0.00010 0.00036 -0.00018 -0.00023 0.00003 -0.00138 -0.00112 -0.00145 -0.00119 -0.00147 -0.00121 0.00008 0.00004 0.00019 -0.00008 -0.00012 0.00004 0.00011 0.00007 0.00022 0.00011 0.00080 -0.00016 0.00053 -0.00129 -0.00125 -0.00197 -0.00193 0.00002 0.00001 -0.00002 -0.00003 -0.00154 -0.00159 -0.00160 -0.00153 -0.00159 -0.00159 -0.00040 -0.00043 -0.00041 -0.00044 2.85198 1.87213 2.76924 1.88030 2.65435 2.79728 2.37964 2.96705 2.90327 2.85581 2.88836 2.10239 2.08674 2.08349 2.08978 2.59082 2.08111 2.08425 2.08678 2.08501 2.74670 2.07343 2.60562 2.07859 2.85954 2.82086 2.08789 2.08188 2.08818 2.07710 2.08479 2.08471 1.89937 1.85384 2.01020 1.75284 1.90476 1.86977 1.96540 1.93308 2.01645 1.90515 1.87192 1.91204 1.99884 1.85277 1.92245 1.95074 1.90334 1.93970 1.88646 1.88258 1.89965 2.21378 1.99246 2.07669 1.90949 1.93973 1.93237 1.89519 1.88044 1.90529 2.13686 2.08048 2.06585 2.21340 2.04005 2.02973 2.19513 2.02221 2.06584 1.93273 1.95691 1.93336 1.89195 1.85237 1.89284 2.12920 1.94230 2.21168 1.82982 1.92547 1.92603 1.94091 1.94083 1.90036 -3.11899 1.09545 -1.09945 0.85656 3.03146 -1.16534 0.00093 -3.13947 3.14128 1.05015 -1.05058 -0.93631 -3.03490 1.12318 1.08752 -1.01106 -3.13616 -2.90779 1.27681 -0.84830 -3.13629 1.06220 -1.03202 1.21633 -0.86837 -2.96259 -1.02884 -3.11354 1.07543 2.21177 -0.90554 -2.17551 0.99037 0.08547 -3.03184 1.08916 -3.10135 -0.98073 -3.07708 -0.98440 1.13622 -0.99053 1.10215 -3.06042 -3.12188 0.02164 -0.00561 3.13790 -3.13618 0.00671 0.00350 -3.13679 0.00362 -3.13676 -3.13927 0.00353 2.12768 0.01206 -2.10515 -1.01515 -3.13077 1.03521 3.13706 -0.00327 -0.00342 3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000018 0.007675 0.002154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.954094e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 15 5 24 6 26 14 15 14 6 7 8 9 16 17 18 19 10 20 21 22 23 11 25 12 27 13 14 28 29 30 31 32 33 1.5092 0.9907 1.4653 0.995 1.4046 1.4803 1.2592 1.5703 1.5363 1.5112 1.5285 1.1126 1.1042 1.1026 1.1059 1.371 1.1013 1.1029 1.1043 1.1033 1.4535 1.0972 1.3788 1.0999 1.5132 1.4928 1.1049 1.1017 1.105 1.0992 1.1032 1.1032 -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 = -0.0001|-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 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 5 6 14 1 1 1 6 6 7 2 2 2 5 5 9 5 5 5 17 17 18 5 5 10 6 6 6 21 21 22 8 8 11 10 10 12 11 11 13 12 12 12 28 28 29 3 3 4 3 3 3 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 24 26 15 6 7 8 7 8 8 5 9 16 9 16 16 17 18 19 18 19 19 10 20 20 21 22 23 22 23 23 11 25 25 12 27 27 13 14 14 28 29 30 29 30 30 4 12 12 31 32 33 32 33 33 108.8246 106.2087 115.1769 100.4441 109.1321 107.1276 112.6257 110.7328 115.5343 109.1602 107.266 109.5476 114.5188 106.152 110.1466 111.773 109.0618 111.1422 108.0773 107.8492 108.8471 126.8424 114.1536 118.9902 109.414 111.1248 110.7251 108.5907 107.7382 109.1609 122.4303 119.2019 118.3678 126.8228 116.8797 116.2974 125.7739 115.8635 118.3625 110.7344 112.1172 110.7775 108.4028 106.1348 108.4525 121.994 111.2878 126.7182 104.8474 110.3202 110.3534 111.2061 111.1974 108.8812 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 26 26 26 15 15 14 14 14 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 6 6 7 7 2 2 2 5 5 5 16 16 16 5 5 20 20 8 8 25 25 10 10 27 27 11 11 11 14 14 14 11 11 13 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 6 6 6 14 14 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 6 7 8 5 9 16 4 12 31 32 33 2 9 16 2 9 16 2 9 16 17 18 19 17 18 19 17 18 19 10 20 10 20 10 20 21 22 23 21 22 23 21 22 23 11 25 11 25 12 27 12 27 13 14 13 14 28 29 30 28 29 30 3 4 3 -178.9481 62.4966 -63.2593 49.059 173.6738 -66.7823 0.0692 -179.8608 179.9541 60.1379 -60.2226 -53.6537 -173.9081 64.3416 62.3152 -57.9392 -179.6895 -166.6063 73.1392 -48.6111 -179.6805 60.8779 -59.127 69.6817 -49.7599 -169.7649 -58.9378 -178.3795 61.6156 126.8043 -51.819 -124.5647 56.8119 4.9813 -173.642 62.4001 -177.6963 -56.2027 -176.2989 -56.3953 65.0983 -56.7594 63.1443 -175.3622 -178.8766 1.194 -0.3127 179.7579 -179.6164 0.456 0.3136 -179.614 0.2066 -179.7238 -179.8654 0.2042 121.9952 0.7823 -120.5245 -58.076 -179.2889 59.4043 179.7632 -0.1627 -0.1726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.622195 0.000000 8.396442 9.358263 0.000000 7.358041 8.749493 2.257776 0.000000 1.453421 2.431880 7.368593 6.643588 0.000000 2.311218 1.437164 7.978493 7.351239 1.566897 0.000000 2.424399 2.957854 7.682290 7.283153 1.522635 2.587468 0.000000 2.385604 3.767836 6.030449 5.149754 1.508737 2.543440 2.544884 0.000000 3.721152 2.351587 7.580998 7.359293 2.590806 1.517637 3.108030 3.208061 0.000000 3.658590 4.654309 4.847876 4.333573 2.522028 3.353652 3.050081 1.338655 3.441771 0.000000 4.810116 6.003285 3.595935 2.872822 3.872240 4.638750 4.462069 2.453377 4.672301 1.461621 0.000000 6.066801 7.048999 2.362375 2.435952 5.007604 5.688463 5.369606 3.697033 5.431342 2.486127 1.347292 0.000000 6.674966 7.267531 2.640064 3.693503 5.422387 6.001769 5.452002 4.393433 5.425685 3.055525 2.530406 1.487983 0.000000 7.210401 8.364507 1.379269 1.211389 6.294957 6.970316 6.763596 4.875980 6.777838 3.819339 2.427327 1.492641 2.532325 0.000000 9.614696 10.684945 1.453400 2.659731 8.673437 9.283827 9.055980 7.274885 8.933999 6.170329 4.822335 3.712015 4.087256 2.404579 0.000000 2.528065 2.071057 8.047055 7.191186 2.198276 1.114921 3.528266 2.732598 2.194657 3.651491 4.706644 5.831411 6.355788 6.961812 9.261108 0.000000 3.391917 3.447980 7.176015 7.090929 2.182938 2.922618 1.096143 2.849367 2.878284 2.874739 4.266525 4.946526 4.760644 6.410075 8.596696 3.925513 0.000000 2.675586 2.567158 8.745668 8.367047 2.164612 2.769626 1.101897 3.487108 3.326468 4.098424 5.532178 6.437228 6.446758 7.845712 10.131704 3.777345 1.763461 0.000000 2.718788 3.906005 7.656757 7.192078 2.186203 3.543094 1.094473 2.829451 4.153578 3.278145 4.524354 5.409623 5.555916 6.725037 8.986118 4.361257 1.765873 1.779149 0.000000 2.424272 4.247632 6.266742 4.998457 2.185231 3.095946 3.399385 1.094614 4.000727 2.133761 2.720930 4.065621 5.040002 4.987622 7.374381 2.922727 3.877923 4.249348 3.535752 0.000000 4.466842 2.608749 8.299757 8.099453 3.536374 2.158381 4.112747 4.167995 1.100118 4.429117 5.550437 6.261905 6.235726 7.540292 9.612712 2.506063 3.910637 4.157588 5.183005 4.835647 0.000000 4.141676 3.331455 6.561095 6.431557 2.868529 2.179099 3.465634 2.940987 1.094400 2.815993 3.858814 4.494759 4.491129 5.805829 7.900253 2.590522 3.065582 3.968537 4.384606 3.752659 1.776427 0.000000 4.077929 2.583650 7.870968 7.866339 2.883212 2.174687 2.822541 3.685167 1.097869 3.780133 5.100764 5.738111 5.492190 7.170084 9.279121 3.110347 2.362086 2.879580 3.877583 4.619664 1.755185 1.783944 0.000000 0.974837 3.433312 8.518313 7.439053 2.023841 3.198993 2.532770 2.726969 4.514597 3.917454 4.988560 6.225033 6.852457 7.325810 9.710876 3.485312 3.577862 2.817761 2.416584 2.697689 5.338037 4.875034 4.736447 0.000000 4.132495 4.655015 4.967303 4.936752 2.785873 3.466666 2.849164 2.127797 3.167487 1.095210 2.178311 2.709298 2.694426 4.187865 6.381649 4.018455 2.292095 3.842998 3.185980 3.112230 4.182937 2.534668 3.228617 4.402758 0.000000 2.152684 0.989401 9.772957 8.976950 2.533204 1.995738 3.122515 3.897792 3.229453 4.974909 6.286925 7.432343 7.783430 8.695472 11.065306 2.371682 3.867594 2.678176 3.876304 4.184884 3.543183 4.115380 3.482091 2.889729 5.125512 0.000000 4.821627 6.312601 3.949249 2.544313 4.172620 4.956095 4.992768 2.664057 5.241465 2.182146 1.101031 2.118392 3.511239 2.601302 4.943283 4.810570 5.005694 6.038825 4.989766 2.464004 6.062627 4.497400 5.807284 4.965014 3.127648 6.466230 0.000000 7.457357 7.803020 2.517531 3.971095 6.163707 6.520369 6.274991 5.159670 5.760545 3.846260 3.265700 2.145740 1.102733 2.792733 3.861740 6.808018 5.523701 7.219921 6.497955 5.783519 6.424677 4.749636 5.870700 7.730260 3.464670 8.401085 4.160242 0.000000 6.084612 6.442462 3.733577 4.573184 4.741218 5.266460 4.611517 3.958685 4.594747 2.665943 2.715293 2.166359 1.097549 3.487108 5.182641 5.767016 3.812163 5.542231 4.815167 4.789936 5.437950 3.748509 4.524546 6.299875 1.958114 7.009806 3.807767 1.777238 0.000000 7.308838 8.049822 2.639078 3.977372 6.102729 6.843953 5.937930 5.102587 6.320412 3.793876 3.237524 2.144749 1.102139 2.828905 3.973601 7.267640 5.235785 6.931904 5.871529 5.733194 7.180890 5.453211 6.269624 7.360479 3.405352 8.521749 4.139509 1.763274 1.776553 0.000000 10.393270 11.316289 1.999757 3.709927 9.364424 9.934308 9.636075 8.028718 9.450035 6.843161 5.588659 4.358471 4.382301 3.256206 1.094654 9.981209 9.076895 10.691102 9.584936 8.231818 10.104132 8.402321 9.714588 10.499771 6.903067 11.757386 5.852755 3.987949 5.457393 4.133624 0.000000 9.725091 11.034162 2.092661 2.649886 8.889946 9.650671 9.245370 7.460497 9.443828 6.430495 5.047456 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85952 0.93588 0.92038 1.24423 1.16752 1.05527 0.48180 0.39636 0.29669 1.13229 0.85953 0.94062 0.91033 1.00209 1.33135 1.12649 0.27209 0.52132 0.35135 1.13233 0.85933 0.94786 0.88062 0.98332 1.24902 1.21091 0.14625 0.46305 0.40009 1.13243 0.85924 0.97173 0.83309 1.29568 1.03961 1.08075 0.42751 0.34106 0.24254 1.17446 0.81383 0.74482 0.51632 0.84987 0.90857 0.76392 0.06069 0.01755 -0.06622 1.17447 0.81406 0.74795 0.53659 0.71658 0.90722 0.91673 0.00649 0.11962 0.11333 1.17419 0.81426 0.72447 0.70653 0.94522 0.87066 0.92159 0.25440 0.15921 0.22503 1.17443 0.81389 0.75587 0.53609 0.91729 0.78181 0.89848 0.01531 0.21269 0.20323 1.17418 0.81430 0.72524 0.68947 0.93026 0.93663 0.87116 0.21997 0.25154 0.13784 1.17437 0.81397 0.75897 0.46727 0.92361 0.80177 0.90367 0.00641 0.18517 0.08992 1.17440 0.81390 0.75540 0.57258 0.92238 0.78002 0.90729 0.03909 0.20677 0.15210 1.17435 0.81390 0.75556 0.39292 0.90496 0.81046 0.88725 -0.00923 0.14360 -0.09883 1.17415 0.81427 0.72363 0.71906 0.94104 0.92122 0.88774 0.21075 0.21732 0.16872 1.17453 0.81382 0.80338 0.23176 0.88411 0.77367 0.83177 0.09172 0.15682 0.10322 1.17433 0.81429 0.75389 0.66159 0.71311 0.96822 0.96679 0.08011 0.19179 0.18238 0.51441 0.26186 0.51361 0.26298 0.50604 0.23628 0.51343 0.26837 0.51247 0.21872 0.50998 0.24626 0.51437 0.25031 0.51217 0.25388 0.49188 0.16481 0.51744 0.26651 0.47891 0.16182 0.50914 0.22889 0.50626 0.24398 0.51647 0.27309 0.50730 0.24728 0.51561 0.25499 0.51348 0.24725 0.51346 0.24718 1.2910 -2.2743 -0.4153 2.6479 -91.2362 -89.0724 -91.5108 4.9568 -13.0735 -3.2032 -0.6297 1.5340 -0.9044 4.9568 -13.0735 -3.2032 177.7380 10.5751 -4.7489 -2.9859 -26.4902 17.9049 -15.3320 -7.6100 -0.4200 -0.6085 -5782.0584 -409.3809 -637.3405 123.8351 -319.5149 -7.5414 -9.8958 -84.4912 -30.5104 -1086.7643 -1208.5919 -169.3725 -55.6045 -29.1263 8.2660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662381 0.000000 8.322426 9.798348 0.000000 7.234696 8.778301 2.330839 0.000000 1.509189 2.474535 7.493339 6.604467 0.000000 2.366987 1.465313 8.430669 7.373824 1.570281 0.000000 2.481454 3.014013 7.753855 7.309545 1.536284 2.584974 0.000000 2.429951 3.795760 6.113207 5.098081 1.511189 2.535666 2.577855 0.000000 3.792445 2.410995 8.347440 7.503728 2.606548 1.528474 3.109121 3.208808 0.000000 3.591020 4.940678 4.922958 4.304159 2.578325 3.679116 3.011281 1.370957 3.957669 0.000000 4.750207 6.212927 3.644378 2.856488 3.908617 4.862974 4.463087 2.475791 5.054729 1.453524 0.000000 5.999701 7.433886 2.392415 2.462050 5.108556 6.098683 5.392655 3.768611 6.115310 2.533020 1.378815 0.000000 6.587050 7.879848 2.721635 3.777303 5.582108 6.651786 5.443411 4.504656 6.515599 3.135228 2.574930 1.513193 0.000000 7.116315 8.621177 1.404598 1.259235 6.342649 7.235534 6.797197 4.897456 7.262917 3.834130 2.434166 1.492754 2.581505 0.000000 9.526020 11.045023 1.480313 2.715155 8.771431 9.647604 9.145209 7.333203 9.577987 6.237107 4.865897 3.754112 4.199162 2.435837 0.000000 2.570648 2.115628 8.421636 7.084917 2.162312 1.112566 3.505495 2.640715 2.178403 3.910738 4.857226 6.175751 6.958201 7.137756 9.526569 0.000000 3.459020 3.543315 7.402152 7.174483 2.199541 2.936421 1.104227 2.865976 2.891877 2.944109 4.340139 5.103913 4.976308 6.549424 8.825449 3.900350 0.000000 2.718377 2.591301 8.853195 8.384424 2.163830 2.736360 1.102552 3.503895 3.295700 4.094628 5.546710 6.493771 6.506067 7.896150 10.246946 3.750769 1.786197 0.000000 2.737065 3.947860 7.483488 7.190631 2.192902 3.543330 1.105914 2.876873 4.169888 3.029550 4.394222 5.193497 5.131349 6.605669 8.885269 4.334856 1.786330 1.796234 0.000000 2.662381 4.080033 6.260621 4.851416 2.204193 2.808874 3.547639 1.101278 3.612159 2.134437 2.697102 4.075707 5.096130 4.929609 7.328012 2.448408 3.907979 4.354694 3.861621 0.000000 4.527463 2.668380 9.178083 8.216607 3.546155 2.161811 4.129378 4.141129 1.102945 4.959280 5.949345 7.020763 7.487191 8.073507 10.343173 2.484438 3.946463 4.152317 5.209851 4.346046 0.000000 4.189542 3.387547 7.410345 6.597566 2.849531 2.184551 3.425673 2.903843 1.104274 3.391884 4.289515 5.272355 5.727582 6.350507 8.606681 2.552334 3.020339 3.909914 4.361220 3.279303 1.792342 0.000000 4.149599 2.637617 8.649110 8.074312 2.910731 2.178799 2.830753 3.717259 1.103330 4.262953 5.480404 6.409831 6.558741 7.676174 9.958831 3.099071 2.400412 2.844418 3.906159 4.354991 1.781947 1.799044 0.000000 0.990733 3.585602 8.033674 7.049454 2.055267 3.259884 2.677486 2.630013 4.588528 3.534567 4.617147 5.774131 6.307758 6.882076 9.236109 3.474513 3.691584 3.040690 2.513430 2.934467 5.412085 4.868506 4.857263 0.000000 3.950166 5.108517 5.123349 4.981138 2.823725 3.998601 2.653189 2.133340 4.103352 1.097197 2.198192 2.804634 2.831891 4.269213 6.542020 4.491750 2.351108 3.742106 2.538816 3.105486 5.175763 3.619459 4.118375 3.831755 0.000000 2.121029 0.995049 9.966245 8.869071 2.521170 1.987778 3.149932 3.862569 3.262105 5.082200 6.337551 7.597231 8.097381 8.758252 11.194038 2.386824 3.929416 2.709597 3.877987 4.062643 3.589460 4.128971 3.520873 3.006117 5.306644 0.000000 4.848392 6.364630 3.925082 2.434976 4.202766 4.987171 5.065758 2.691810 5.300552 2.183635 1.099933 2.110636 3.530907 2.542512 4.897255 4.731625 5.072996 6.097942 5.076513 2.443168 6.074056 4.537296 5.912817 4.774490 3.146491 6.434409 0.000000 7.438599 8.477825 2.656462 4.069824 6.310680 7.218635 6.146195 5.250006 6.864671 3.908403 3.300040 2.166622 1.104854 2.861464 4.036845 7.531807 5.525568 7.178534 5.951909 5.817578 7.767118 5.991703 6.875428 7.247819 3.587055 8.797788 4.168178 0.000000 5.981776 7.144914 3.817874 4.627452 4.912443 6.017523 4.548687 4.068161 5.866183 2.737272 2.735812 2.181452 1.101675 3.521716 5.297224 6.474338 4.022759 5.571959 4.228292 4.853895 6.886610 5.191861 5.772902 5.724589 2.088873 7.383336 3.819853 1.789669 0.000000 7.138489 8.658716 2.672713 4.078883 6.286414 7.487789 6.073219 5.236400 7.473968 3.892351 3.292972 2.167296 1.105027 2.871594 4.052967 7.795606 5.703986 7.118361 5.582459 5.807762 8.477273 6.741364 7.487097 6.721339 3.563579 8.788235 4.164774 1.766453 1.790369 0.000000 10.351798 11.845158 2.057513 3.783607 9.549876 10.464432 9.788962 8.158697 10.327667 6.980457 5.684150 4.449372 4.556657 3.318592 1.099161 10.418736 9.404721 10.885529 9.482669 8.247927 11.116717 9.352211 10.624800 10.030828 7.147174 12.016790 5.848806 4.243382 5.648631 4.260412 0.000000 9.526430 11.246460 2.131356 2.694578 8.933407 9.874023 9.390159 7.475199 9.966614 6.467245 5.069246 4.102722 4.719463 2.726332 1.103223 9.684403 9.194479 10.489584 9.064281 7.375465 10.744003 9.043885 10.402306 9.169347 6.863978 11.302977 4.959506 4.780861 5.789257 4.452459 1.817284 0.000000 9.750418 11.097677 2.131746 2.695265 8.944326 9.661344 9.431132 7.480154 9.504037 6.473463 5.073515 4.105116 4.720738 2.727443 1.103187 9.463763 9.076109 10.523227 9.293278 7.379427 10.176996 8.484930 9.956596 9.562020 6.872027 11.302720 4.963262 4.439733 5.787340 4.797931 1.817161 1.794943 0.000000 1.5361723 0.1804666 0.1779010 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6914 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.29D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.524051217051 -729.550078612759 -0.026027395708 -729.788462551599 -0.238383938840 -729.690816595888 0.097645955710 -729.886611733775 -0.195795137887 -729.900673858954 -0.014062125179 -729.901284244474 -0.000610385520 -729.901336057412 -0.000051812938 -729.901339297242 -0.000003239830 -729.901310402471 0.000028894771 -729.901309913881 0.000000488591 -729.901310696097 -0.000000782217 -729.901310712088 -0.000000015990 -729.901310734368 -0.000000022280 -729.901310734973 -0.000000000605 -729.901310735101 -0.000000000128 -729.901310735117 -0.000000000016 -729.901310735 17 7.271941304984e+02 -3.700600825012e+03 1.246515795680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07916627e-01 -8.94780261e-01 -1.63397980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018180753 0.009575272 0.016189256 -0.022349848 -0.002515682 -0.007884057 -0.000877661 -0.009139887 -0.019072556 0.006191543 0.030699609 0.064998861 0.008039346 0.007178401 0.000359887 0.002349962 0.000758363 -0.003349790 -0.006324721 -0.002851210 -0.011621375 -0.022724125 0.001375907 0.007057610 0.002048950 0.005078253 -0.005943820 0.032347178 -0.002303698 -0.008097400 -0.027525649 0.003652065 0.012136548 0.024512326 0.000956085 -0.002773663 -0.001551715 -0.005828472 -0.013478013 -0.018331548 -0.022723258 -0.045280878 0.003059197 -0.001874256 -0.004859019 0.007661160 -0.003668922 -0.000101280 0.003781369 -0.001361888 -0.003525204 -0.001847466 0.001472295 -0.000175699 0.003881577 -0.003160802 0.006086166 0.003263579 0.003305681 0.001332306 -0.000953264 0.002870756 0.000744951 0.005472372 0.001344427 0.000474552 -0.001184711 -0.004672759 0.000344560 0.002434955 -0.010452400 0.007439801 -0.004175761 -0.000918766 0.000290654 0.002621798 0.000321376 0.003986649 0.002914133 -0.000482872 -0.001369074 0.000985577 0.000068976 -0.000661714 -0.002430227 -0.000755972 -0.000938144 0.001627727 -0.001430917 -0.000406731 0.006992658 0.001082914 0.000575931 0.004445696 -0.000595366 0.005060689 0.003826346 0.004996745 0.002459997 0.064998861 0.012015615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.916124193816 -729.916296564200 -0.000172370384 -729.916294907911 0.000001656289 -729.916298231638 -0.000003323727 -729.916301750537 -0.000003518899 -729.916301608943 0.000000141593 -729.916301878530 -0.000000269587 -729.916301932788 -0.000000054258 -729.916301947345 -0.000000014557 -729.916301948530 -0.000000001185 -729.916301948604 -0.000000000074 -729.916301948602 0.000000000002 -729.916301949 12 7.263812274104e+02 -3.663968755450e+03 1.228662113555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.806087 -18.775917 -18.754461 -18.747524 -10.023938 -9.974180 -9.952164 -9.950008 -9.933132 -9.924530 -9.922667 -9.922621 -9.899641 -9.895680 -9.883823 -1.003463 -0.945242 -0.924391 -0.912033 -0.764205 -0.737294 -0.697345 -0.663089 -0.653940 -0.631945 -0.604932 -0.567411 -0.523991 -0.502639 -0.488136 -0.463694 -0.452575 -0.441615 -0.428206 -0.423443 -0.413022 -0.399927 -0.391593 -0.380052 -0.376361 -0.364350 -0.349511 -0.344760 -0.344385 -0.341012 -0.335518 -0.332963 -0.322953 -0.316989 -0.302692 -0.299036 -0.292948 -0.272092 -0.255091 -0.244018 -0.226184 -0.217980 -0.205479 -0.102965 -0.023509 0.032740 0.041789 0.042852 0.074912 0.079524 0.090454 0.094485 0.098209 0.109465 0.115210 0.126854 0.130015 0.140639 0.145344 0.151510 0.156218 0.161531 0.165668 0.169598 0.178909 0.179961 0.184273 0.190411 0.197322 0.200672 0.212241 0.213484 0.220525 0.232903 0.235419 0.250671 0.254212 0.263950 0.267642 0.271299 0.284769 0.296966 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2.617743 1.560680 1.612739 1.596514 1.538830 1.583466 1.465072 1.452708 1.614092 1.698358 1.552926 1.351231 1.556478 1.346850 1.429952 1.166875 1.263747 1.792672 1.354915 1.746364 0.983532 1.388829 1.359956 1.071094 1.378835 1.256533 1.597924 1.219046 1.339212 1.374314 1.406122 2.134903 1.316491 1.752021 1.998003 2.287128 2.174950 2.430583 1.891196 1.834878 1.726601 1.867133 1.704745 1.421539 1.955252 1.212281 1.574693 1.700020 1.325479 1.150658 1.527320 1.099519 1.168296 1.306804 1.206436 1.574696 1.279614 1.444293 1.277841 1.681580 1.049534 1.476401 1.170062 1.318814 1.363461 1.637208 1.293801 1.586302 1.907803 1.216771 1.484424 1.653291 1.335156 1.512952 1.375232 1.345193 1.272068 1.572853 1.548569 2.019399 1.501373 1.459694 1.680801 1.767109 1.909488 2.138793 2.093184 1.987547 1.586783 2.347283 2.008229 1.699488 2.428446 1.756893 1.791425 1.949254 1.823761 2.047293 2.767496 1.786191 1.880292 2.094843 2.136892 2.418176 2.131506 2.590975 2.423403 2.348233 2.573488 2.378103 2.610831 2.355595 2.484872 2.685621 2.534453 2.762954 2.702301 2.733578 3.001090 3.140976 2.873913 3.063003 2.877468 3.043387 2.980107 3.053296 2.856515 2.986793 2.611614 2.832500 2.726508 2.600409 2.631051 2.594701 2.660702 2.705062 2.619996 2.653749 2.748728 2.694534 2.717493 2.801541 3.022653 2.721187 2.991872 2.907534 2.893366 2.957070 3.103132 5.061951 4.949778 4.798509 5.404976 57.410820 57.410529 57.404143 57.396522 57.397698 57.401767 57.393317 57.396568 57.374316 57.398270 57.392838 105.848878 105.848996 105.849222 105.840570 7.263812274104D+02 PT1874S Sat Oct 7 07:58:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.489922 -0.447465 -0.272783 -0.223646 0.216211 -0.053038 -0.795573 -0.309104 -0.750589 -0.125138 -0.323937 0.225056 -0.777890 0.135201 -0.506494 0.223724 0.223409 0.257672 0.218203 0.268809 0.243762 0.235320 0.233950 0.343309 0.216048 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85946 0.94241 0.93036 1.20362 1.18353 1.04010 0.46379 0.40519 0.32436 1.13235 0.85946 0.94479 0.92106 1.02747 1.28877 1.12161 0.33029 0.48673 0.33926 1.13241 0.85927 0.95170 0.89591 0.96862 1.21642 1.22697 0.15598 0.42962 0.44260 1.13253 0.85917 0.97502 0.85696 1.30123 1.03785 1.03701 0.45411 0.28826 0.31656 1.17452 0.81380 0.74361 0.52859 0.87100 0.89869 0.72391 0.07307 0.02461 -0.04082 1.17449 0.81406 0.74424 0.55014 0.71402 0.88889 0.92685 0.01292 0.08348 0.13664 1.17420 0.81427 0.72230 0.71923 0.94435 0.87512 0.90558 0.26786 0.17462 0.19196 1.17447 0.81395 0.75642 0.53383 0.91076 0.84753 0.81785 -0.01143 0.18698 0.23108 1.17421 0.81432 0.72538 0.68943 0.92851 0.93072 0.86462 0.22006 0.24030 0.13351 1.17440 0.81399 0.75771 0.50986 0.91797 0.86046 0.83147 0.00669 0.15054 0.17689 1.17443 0.81392 0.75755 0.56552 0.91620 0.85636 0.82325 0.01129 0.17038 0.18346 1.17441 0.81394 0.75420 0.42915 0.89912 0.84329 0.82967 -0.01785 0.00695 0.06185 1.17418 0.81429 0.72320 0.72525 0.93922 0.89285 0.90290 0.21214 0.18709 0.19853 1.17463 0.81385 0.80248 0.27129 0.85292 0.80928 0.78298 0.07838 0.12198 0.13747 1.17437 0.81431 0.75154 0.67073 0.73400 0.93602 0.95930 0.09774 0.17645 0.19037 0.51657 0.27283 0.50973 0.26729 0.50551 0.23067 0.50975 0.28223 0.51198 0.23136 0.50891 0.25126 0.50843 0.26974 0.50979 0.25641 0.48465 0.16721 0.51715 0.24265 0.47688 0.16179 0.50842 0.22805 0.50568 0.24671 0.51370 0.27390 0.50576 0.24799 0.51326 0.25630 0.50967 0.24894 0.50964 0.24856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.485200 -0.451800 -0.279481 -0.258703 0.189030 -0.045724 -0.789504 -0.261435 -0.721061 -0.199971 -0.272357 0.205294 -0.769638 0.154734 -0.504824 0.210607 0.222979 0.263817 0.208022 0.256658 0.239832 0.221825 0.233799 0.348143 0.240198 0.361334 0.263529 0.247608 0.212401 0.246248 0.230444 0.241394 0.241801 0.00000 9.22050613e-01 -1.02320446e+00 -2.56193531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3436 -2.6007 -0.6512 3.5609 -96.4043 -89.2748 -90.9336 1.8412 -6.4175 -3.0443 -4.2000 2.9295 1.2706 1.8412 -6.4175 -3.0443 248.1717 4.4618 0.4579 -11.6600 -21.5917 12.3244 -5.7586 -5.8043 -0.0474 -4.4750 -6362.3764 -567.1067 -503.2653 195.7749 -180.1338 21.1210 -42.5530 -53.6487 -44.7456 -1212.2722 -1201.0769 -172.5798 -57.9015 -43.5036 11.1954 0 -729.9163019 6.7E-9 2.317E-5 -3.1226293,2.1779855,0.9446438,1.3688755,-4.7712459,-2.2633674 C01[X(C11H18O4)] 0.9220506 -1.0232045 -0.2561935 @ 0.000002758 -0.000035492 -0.000036206 -0.000056943 -0.000026007 0.000024800 0.000041260 -0.000006704 0.000016233 0.000007295 0.000021783 0.000021097 0.000001854 0.000078051 0.000075194 0.000062870 -0.000030016 0.000017845 -0.000008374 -0.000040977 -0.000038146 0.000012250 -0.000005116 0.000013507 0.000021969 -0.000011227 0.000017082 0.000023136 -0.000034252 0.000031996 -0.000013246 -0.000001792 -0.000026924 0.000033337 0.000006990 0.000037938 -0.000017176 0.000004741 0.000007365 -0.000018690 -0.000022930 -0.000020605 -0.000010102 0.000009480 -0.000003552 -0.000004128 -0.000009446 -0.000025444 0.000000896 0.000009536 -0.000018064 0.000002046 0.000001392 0.000010676 -0.000020313 0.000029106 0.000007629 -0.000000601 -0.000006876 0.000000208 0.000000758 0.000000374 0.000005117 -0.000012052 0.000013141 -0.000012866 -0.000007321 -0.000011527 -0.000000812 -0.000020622 0.000071328 -0.000015809 0.000011040 0.000009850 -0.000038593 -0.000002349 0.000009175 -0.000031350 0.000002513 0.000019344 -0.000008014 -0.000006662 -0.000005907 -0.000008878 -0.000001779 -0.000019936 -0.000000824 0.000005082 0.000005561 -0.000002052 -0.000018203 -0.000009830 -0.000000079 -0.000002209 -0.000004245 -0.000000865 -0.000008294 -0.000007573 0.000002398 196.11529999999993 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000179748 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15519.inp" -scrdir="/scratch/" chk=000179748-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 000179748 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000043 0.057522 0.016680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.997499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.0091439034 186 432 186 58 58 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662380 0.000000 8.322426 9.798347 0.000000 7.234696 8.778300 2.330838 0.000000 1.509189 2.474534 7.493339 6.604467 0.000000 2.366987 1.465313 8.430669 7.373824 1.570280 0.000000 2.481454 3.014013 7.753855 7.309545 1.536283 2.584974 0.000000 2.429950 3.795759 6.113207 5.098082 1.511190 2.535665 2.577855 0.000000 3.792445 2.410994 8.347440 7.503729 2.606548 1.528475 3.109121 3.208808 0.000000 3.591020 4.940678 4.922957 4.304159 2.578326 3.679116 3.011281 1.370958 3.957670 0.000000 4.750206 6.212926 3.644378 2.856489 3.908617 4.862973 4.463086 2.475791 5.054729 1.453522 0.000000 5.999701 7.433886 2.392415 2.462050 5.108556 6.098683 5.392655 3.768612 6.115310 2.533020 1.378814 0.000000 6.587049 7.879847 2.721636 3.777303 5.582108 6.651785 5.443411 4.504656 6.515599 3.135227 2.574930 1.513193 0.000000 7.116315 8.621176 1.404598 1.259235 6.342649 7.235533 6.797197 4.897457 7.262917 3.834130 2.434167 1.492754 2.581506 0.000000 9.526020 11.045022 1.480313 2.715155 8.771431 9.647603 9.145209 7.333203 9.577987 6.237106 4.865897 3.754112 4.199162 2.435837 0.000000 2.570648 2.115627 8.421636 7.084918 2.162313 1.112566 3.505496 2.640715 2.178403 3.910738 4.857226 6.175751 6.958201 7.137757 9.526569 0.000000 3.459020 3.543315 7.402152 7.174484 2.199541 2.936421 1.104227 2.865976 2.891877 2.944110 4.340138 5.103913 4.976308 6.549424 8.825449 3.900350 0.000000 2.718377 2.591301 8.853195 8.384425 2.163829 2.736360 1.102552 3.503895 3.295700 4.094628 5.546710 6.493771 6.506066 7.896150 10.246946 3.750769 1.786197 0.000000 2.737065 3.947859 7.483488 7.190632 2.192902 3.543330 1.105914 2.876874 4.169889 3.029551 4.394222 5.193497 5.131349 6.605669 8.885270 4.334857 1.786331 1.796234 0.000000 2.662380 4.080032 6.260622 4.851417 2.204193 2.808874 3.547639 1.101278 3.612159 2.134437 2.697103 4.075707 5.096130 4.929609 7.328012 2.448408 3.907979 4.354694 3.861621 0.000000 4.527462 2.668379 9.178082 8.216607 3.546154 2.161811 4.129377 4.141129 1.102944 4.959281 5.949344 7.020763 7.487191 8.073507 10.343172 2.484437 3.946462 4.152317 5.209851 4.346045 0.000000 4.189541 3.387546 7.410345 6.597567 2.849531 2.184551 3.425673 2.903842 1.104274 3.391884 4.289514 5.272355 5.727581 6.350507 8.606681 2.552334 3.020338 3.909914 4.361220 3.279302 1.792342 0.000000 4.149599 2.637617 8.649110 8.074312 2.910730 2.178799 2.830752 3.717259 1.103330 4.262953 5.480403 6.409831 6.558741 7.676174 9.958831 3.099071 2.400411 2.844418 3.906159 4.354990 1.781947 1.799044 0.000000 0.990733 3.585602 8.033673 7.049454 2.055266 3.259883 2.677486 2.630013 4.588528 3.534567 4.617146 5.774130 6.307757 6.882076 9.236109 3.474513 3.691584 3.040690 2.513430 2.934467 5.412084 4.868505 4.857262 0.000000 3.950166 5.108517 5.123349 4.981138 2.823725 3.998601 2.653189 2.133340 4.103352 1.097197 2.198191 2.804633 2.831891 4.269213 6.542019 4.491750 2.351108 3.742106 2.538817 3.105486 5.175763 3.619458 4.118374 3.831755 0.000000 2.121029 0.995049 9.966245 8.869072 2.521170 1.987777 3.149931 3.862568 3.262104 5.082200 6.337551 7.597231 8.097381 8.758252 11.194037 2.386824 3.929416 2.709596 3.877987 4.062642 3.589459 4.128971 3.520873 3.006117 5.306644 0.000000 4.848392 6.364630 3.925082 2.434976 4.202767 4.987170 5.065758 2.691810 5.300552 2.183634 1.099933 2.110635 3.530907 2.542512 4.897255 4.731626 5.072996 6.097942 5.076513 2.443168 6.074056 4.537296 5.912817 4.774490 3.146491 6.434409 0.000000 7.438600 8.477825 2.656462 4.069825 6.310680 7.218635 6.146196 5.250006 6.864671 3.908404 3.300041 2.166623 1.104854 2.861464 4.036845 7.531808 5.525568 7.178535 5.951910 5.817578 7.767118 5.991703 6.875427 7.247819 3.587055 8.797788 4.168178 0.000000 5.981776 7.144914 3.817874 4.627452 4.912443 6.017522 4.548687 4.068161 5.866183 2.737272 2.735811 2.181452 1.101675 3.521716 5.297223 6.474339 4.022760 5.571959 4.228292 4.853895 6.886609 5.191860 5.772901 5.724589 2.088873 7.383336 3.819853 1.789669 0.000000 7.138488 8.658716 2.672714 4.078882 6.286414 7.487788 6.073219 5.236400 7.473968 3.892350 3.292971 2.167295 1.105027 2.871594 4.052967 7.795606 5.703986 7.118360 5.582459 5.807762 8.477273 6.741364 7.487096 6.721338 3.563578 8.788235 4.164773 1.766453 1.790369 0.000000 10.351798 11.845158 2.057513 3.783607 9.549877 10.464433 9.788962 8.158698 10.327667 6.980457 5.684151 4.449372 4.556658 3.318592 1.099161 10.418737 9.404722 10.885529 9.482670 8.247928 11.116717 9.352212 10.624800 10.030828 7.147175 12.016790 5.848806 4.243383 5.648631 4.260413 0.000000 9.526430 11.246459 2.131356 2.694577 8.933407 9.874023 9.390159 7.475200 9.966614 6.467244 5.069247 4.102722 4.719463 2.726332 1.103223 9.684403 9.194479 10.489584 9.064281 7.375465 10.744003 9.043884 10.402306 9.169346 6.863977 11.302977 4.959506 4.780861 5.789257 4.452459 1.817284 0.000000 9.750418 11.097677 2.131745 2.695265 8.944327 9.661343 9.431131 7.480154 9.504037 6.473463 5.073516 4.105116 4.720738 2.727443 1.103187 9.463763 9.076110 10.523227 9.293278 7.379427 10.176996 8.484930 9.956595 9.562020 6.872027 11.302719 4.963261 4.439733 5.787340 4.797931 1.817160 1.794943 0.000000 C11H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:13,9,7,15,10,11,8,12,6,14,5,2,4,1,3/CRV:5.3,6.3,7.3,8.3,10.3,13.1/rA:33OOOO1CCCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s5;s6;s8;s10;s11;s12;s3s4s12;s3;s6;s7;s7;s7;s8;s9;s9;s9;s1;s10;s2;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5361724 0.1804666 0.1779010 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= 8001 NPrTT= 40272 LenC2= 6914 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.29D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.551129123305 -729.669759545573 -0.118630422268 -729.740093625322 -0.070334079749 -729.121907326090 0.618186299232 -729.863348445225 -0.741441119135 -729.896525670329 -0.033177225104 -729.915080315747 -0.018554645419 -729.916157402153 -0.001077086406 -729.916274968168 -0.000117566015 -729.916308160589 -0.000033192421 -729.916309839668 -0.000001679079 -729.916373571091 -0.000063731423 -729.916373691767 -0.000000120676 -729.916373734675 -0.000000042908 -729.916373847413 -0.000000112738 -729.916373865132 -0.000000017719 -729.916373865407 -0.000000000275 -729.916373865428 -0.000000000021 -729.916373865416 0.000000000012 -729.916373865 19 7.263809664787e+02 -3.663968461289e+03 1.228661977041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511348. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 8.02D+02 2.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 2.14D+02 2.79D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 7.09D-01 8.33D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 1.52D-04 1.42D-03. 54 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 8.68D-09 1.09D-05. 4 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 6.12D-13 5.57D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 2.66D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.229 12.448 119.117 9.389 2.715 99.637 476.529 56.768 224.427 33.359 15.311 156.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1597.700S Sat Oct 7 08:05:10 2017 -18.80609 -18.77592 -18.75446 -18.74753 -10.02394 -9.97419 -9.95217 -9.95001 -9.93313 -9.92454 -9.92268 -9.92262 -9.89964 -9.89567 -9.88383 -1.00346 -0.94524 -0.92439 -0.91204 -0.76421 -0.73730 -0.69735 -0.66309 -0.65394 -0.63194 -0.60493 -0.56741 -0.52399 -0.50264 -0.48814 -0.46369 -0.45258 -0.44162 -0.42821 -0.42344 -0.41302 -0.39993 -0.39159 -0.38005 -0.37636 -0.36435 -0.34951 -0.34476 -0.34438 -0.34102 -0.33552 -0.33296 -0.32295 -0.31699 -0.30269 -0.29904 -0.29295 -0.27209 -0.25509 -0.24402 -0.22618 -0.21798 -0.20548 -0.10297 -0.02351 0.03274 0.04179 0.04285 0.07491 0.07951 0.09045 0.09449 0.09821 0.10947 0.11521 0.12685 0.13001 0.14063 0.14534 0.15151 0.15621 0.16153 0.16567 0.16959 0.17891 0.17995 0.18426 0.19041 0.19732 0.20067 0.21224 0.21348 0.22053 0.23290 0.23541 0.25066 0.25420 0.26395 0.26763 0.27130 0.28476 0.29697 0.30384 0.31546 0.32761 0.33158 0.34793 0.34986 0.35503 0.37331 0.37817 0.38615 0.39693 0.40335 0.41014 0.41663 0.42870 0.45039 0.45592 0.46167 0.47144 0.48791 0.49679 0.50655 0.52726 0.54317 0.55766 0.57249 0.60515 0.62279 0.63245 0.67495 0.68357 0.70885 0.73275 0.75923 0.77854 0.79174 0.80995 0.81450 0.82780 0.85005 0.85491 0.86576 0.90794 0.91790 0.93070 0.93802 0.96911 0.97793 0.99155 1.03906 1.04212 1.04992 1.06106 1.07320 1.07964 1.08632 1.10406 1.10800 1.12737 1.13548 1.17015 1.18497 1.19625 1.22141 1.26620 1.29190 1.32911 1.34995 1.41393 1.46003 1.65287 1.68873 1.71756 1.74038 22.32159 22.46091 22.50468 22.51336 22.56608 22.61611 22.62839 22.63669 22.63976 22.73629 22.76753 41.50305 41.50882 41.52630 41.55561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.485189 -0.451785 -0.279496 -0.258709 0.188862 -0.045685 -0.789411 -0.261449 -0.721110 -0.200011 -0.272276 0.205319 -0.769659 0.154727 -0.504883 0.210609 0.222990 0.263818 0.208004 0.256663 0.239845 0.221851 0.233827 0.348142 0.240222 0.361343 0.263482 0.247610 0.212420 0.246245 0.230458 0.241411 0.241814 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 O O O O C C C C C C C C C C C -0.137047 -0.090442 -0.279496 -0.258709 0.188862 0.164924 -0.094599 -0.004786 -0.025586 0.040211 -0.008794 0.205319 -0.063383 0.154727 0.208800 0.00000 9.27975542e-01 9.87458342e-01 -3.55372567e-01 2.65228791e+02 1.24483459e+01 1.19116927e+02 9.38888514e+00 2.71537525e+00 9.96369678e+01 -0.0008 -0.0006 -0.0003 3.5138 5.7826 13.9329 28.9500 39.7505 58.9619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7605 39.5960 58.9480 61.8082 98.2600 103.2915 116.4080 137.9234 160.4210 166.9381 199.9209 212.5078 243.8694 245.4557 266.5256 275.9157 296.9900 307.3754 328.1048 343.2169 358.5078 403.1705 424.3099 455.5954 486.1755 496.6607 531.1766 533.9550 614.0286 668.3602 703.7479 734.5509 782.4140 823.8464 879.3452 884.1577 913.9346 931.1867 949.2622 988.6716 996.8039 1023.1151 1039.1348 1042.2519 1069.5031 1077.4802 1097.4024 1114.5519 1116.4806 1147.2370 1194.7298 1203.0515 1225.2041 1264.2788 1267.8027 1292.6787 1302.4031 1351.0531 1367.7116 1373.7251 1391.4919 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