Gaussian 09 GINC-KIMIK2024 CBGUSER 000231772 EM64L-G09RevD.01 21-Dec-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 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16711.inp" -scrdir="/scratch/" chk=000231772.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 000231772 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 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 26 5 27 4 5 18 19 6 20 7 21 8 10 9 11 12 22 13 23 14 24 15 25 16 28 17 29 16 30 17 31 32 33 1.4342 0.9772 1.4452 0.9748 1.5362 1.5374 1.1045 1.112 1.5165 1.1198 1.5127 1.1151 1.4019 1.402 1.4013 1.4021 1.398 1.0901 1.3975 1.0917 1.3976 1.0883 1.3975 1.0889 1.3983 1.0892 1.3985 1.0887 1.3986 1.0889 1.399 1.0884 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 18 1 1 1 3 3 6 2 2 2 3 3 7 4 4 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 27 5 18 19 18 19 19 3 6 20 6 20 20 3 7 21 7 21 21 8 10 10 9 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33 111.5235 110.494 112.747 110.8624 108.5982 109.9763 109.5707 104.7647 108.9322 110.179 101.4565 113.4801 110.273 111.8293 108.3888 105.0308 107.9265 112.5458 111.0486 111.569 119.2797 121.1397 119.5703 120.2885 119.6638 120.0476 120.1572 120.125 119.7146 119.9034 119.3205 120.7681 120.1593 120.2507 119.5899 119.794 120.324 119.8808 120.1343 119.8691 119.9961 120.1057 119.8545 120.0397 120.1387 119.9118 119.9495 120.1891 119.8728 119.9376 119.8384 120.0856 120.0758 119.9567 120.0324 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 1 1 3 3 20 20 2 2 3 3 21 21 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 6 20 3 7 21 1 6 20 1 6 20 1 6 20 2 7 21 2 7 21 2 7 21 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 33 73.5177 -51.5694 -170.1695 -67.0177 172.4758 53.3365 174.9634 -61.9021 64.4425 -61.2415 61.8931 -171.7623 53.341 176.4755 -57.1799 178.427 -65.8565 60.0361 54.1435 169.8601 -64.2474 -60.503 55.2136 -178.8939 -106.5188 72.3106 131.0342 -50.1364 5.5161 -175.6545 35.0898 -145.0706 -82.6299 97.2097 151.7595 -28.4009 179.3407 -0.0096 0.4926 -178.8576 -179.2161 0.8586 -0.39 179.6847 179.4198 -1.601 -0.4192 178.56 -179.1746 1.2214 0.6653 -178.9387 -0.2394 -179.9802 179.1135 -0.6273 -0.1213 179.8181 -179.0855 0.854 0.0338 179.9787 179.9596 -0.0955 -0.3725 179.8889 179.2333 -0.5053 -0.1191 -179.9415 179.6213 -0.2011 0.4144 -179.8033 -179.525 0.2573 0.2218 -179.9558 -179.723 0.0994 -0.1665 -179.9489 179.5719 -0.2104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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= 9045 NPrTT= 46158 LenC2= 8329 LenP2D= 27640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00314 0.00366 0.00462 0.00845 0.01138 0.01497 0.01519 0.02064 0.02088 0.02091 0.02096 0.02098 0.02107 0.02108 0.02109 0.02111 0.02112 0.02113 0.02114 0.02116 0.02120 0.02130 0.02163 0.03278 0.04473 0.04801 0.05139 0.05730 0.05927 0.08120 0.08596 0.08713 0.12734 0.15831 0.15986 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16018 0.16096 0.16479 0.17622 0.18678 0.19698 0.20104 0.21970 0.21999 0.22004 0.22018 0.22662 0.23505 0.23868 0.24752 0.25859 0.29026 0.29810 0.30857 0.31498 0.32036 0.32452 0.32698 0.33228 0.34597 0.34795 0.34913 0.34944 0.34965 0.34978 0.35007 0.35013 0.35077 0.35107 0.38778 0.39344 0.41667 0.41710 0.41765 0.41860 0.45374 0.45471 0.45615 0.45773 0.45817 0.45896 0.46037 0.48396 0.52218 0.52780 RFO step: Lambda=-1.82608995D-07. 1 2 3 0.00232837 0.00000221 0.00000000 0.00000134 0.00000014 0.00000014 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 2.81495 1.87483 2.79910 1.87338 2.91876 2.93631 2.10088 2.08909 2.88653 2.08449 2.87676 2.09833 2.67981 2.68297 2.67831 2.67594 2.66832 2.07270 2.66809 2.06881 2.67047 2.07318 2.67197 2.07347 2.67340 2.07060 2.67466 2.07118 2.67212 2.07095 2.67138 2.07103 2.07052 2.07104 1.89152 1.89639 2.00636 1.91492 1.87781 1.89647 1.89656 1.86674 1.91150 1.92700 1.79043 2.01772 1.89740 1.90581 1.90796 1.86171 1.91231 1.96809 1.90471 1.90827 2.08682 2.12633 2.06878 2.09738 2.10472 2.08078 2.11035 2.07817 2.09464 2.10012 2.07674 2.10583 2.10784 2.09766 2.07768 2.10309 2.08919 2.09087 2.09553 2.09290 2.09476 2.09903 2.09147 2.09268 2.09668 2.09276 2.09374 2.09561 2.09202 2.09551 2.08718 2.09819 2.09781 2.08769 2.09773 2.09773 1.35571 -0.88532 -2.91450 -0.92099 -3.05387 1.16555 3.01796 -1.07547 1.07444 -1.12202 1.06774 -3.06554 0.90284 3.09260 -1.04068 -3.12953 -1.06183 1.06243 1.00059 3.06829 -1.09063 -1.02467 1.04303 -3.11590 -1.61852 1.46857 2.48288 -0.71322 0.33741 -2.85869 0.74932 -2.41901 -1.34523 1.76963 2.81572 -0.35261 3.08810 -0.04560 -0.00078 -3.13449 -3.08345 0.06114 0.00419 -3.13441 3.11027 -0.06503 -0.00495 3.10293 -3.10527 0.04606 0.00983 -3.12201 -0.00213 3.14078 3.13150 -0.00878 -0.00402 3.13244 -3.11134 0.02512 -0.00469 3.14118 3.13394 -0.00337 -0.00575 -3.13772 3.12609 -0.00589 0.00166 -3.14159 -3.14125 -0.00131 0.00816 3.14059 -3.12831 0.00413 0.00172 -3.13822 3.13903 -0.00091 -0.00329 -3.13572 3.12867 -0.00376 0.00009 0.00009 0.00001 0.00005 -0.00006 0.00005 0.00000 -0.00003 -0.00007 0.00002 -0.00010 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00005 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00005 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00016 -0.00021 0.00010 -0.00002 0.00001 0.00008 -0.00005 0.00005 -0.00001 -0.00013 0.00002 -0.00005 0.00004 -0.00006 0.00003 -0.00007 0.00005 0.00000 0.00001 -0.00004 0.00004 -0.00008 0.00008 -0.00001 0.00000 -0.00006 0.00003 0.00001 0.00000 0.00006 0.00001 0.00001 0.00000 -0.00031 -0.00032 0.00057 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-0.00011 -0.00009 -0.00054 -0.00052 0.00011 -0.00009 0.00020 0.00000 0.00027 0.00022 0.00024 0.00018 -0.00012 0.00007 -0.00007 0.00013 -0.00016 -0.00011 -0.00019 -0.00013 0.00035 0.00003 0.00015 0.00001 -0.00016 0.00019 -0.00006 -0.00004 -0.00016 0.00005 -0.00010 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00010 0.00004 0.00007 0.00003 0.00002 -0.00020 0.00005 -0.00009 -0.00011 -0.00001 0.00027 -0.00005 -0.00004 -0.00002 0.00021 -0.00014 -0.00006 -0.00010 0.00011 -0.00012 0.00016 -0.00005 0.00007 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00101 0.00081 0.00091 -0.00101 -0.00105 -0.00123 -0.00075 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-0.00034 0.00040 -0.00046 0.00003 0.00030 0.00022 0.00019 -0.00027 -0.00037 0.00026 0.00017 -0.00019 0.00013 0.00000 -0.00013 0.00022 -0.00009 0.00018 -0.00025 0.00005 0.00009 -0.00011 0.00002 -0.00006 -0.00022 0.00028 0.00003 0.00007 -0.00010 -0.00004 0.00003 0.00001 -0.00001 -0.00004 0.00006 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00192 0.00196 0.00210 -0.00195 -0.00167 -0.00190 -0.00104 -0.00121 -0.00126 -0.00108 -0.00125 -0.00130 -0.00082 -0.00099 -0.00104 0.00170 0.00166 0.00163 0.00169 0.00165 0.00162 0.00154 0.00150 0.00147 0.00278 0.00275 0.00320 0.00317 0.00300 0.00297 -0.00302 -0.00357 -0.00263 -0.00317 -0.00267 -0.00322 -0.00020 -0.00025 -0.00018 -0.00022 0.00011 0.00014 0.00007 0.00010 -0.00088 -0.00089 -0.00034 -0.00034 0.00091 0.00110 0.00037 0.00056 0.00012 0.00005 0.00016 0.00010 0.00002 0.00000 0.00004 0.00001 0.00009 0.00003 0.00006 0.00001 -0.00008 -0.00010 -0.00027 -0.00028 0.00005 0.00002 0.00011 0.00009 0.00026 0.00023 0.00029 0.00026 -0.00015 -0.00013 -0.00010 -0.00007 -0.00023 -0.00020 -0.00022 -0.00019 2.81503 1.87501 2.79904 1.87348 2.91859 2.93651 2.10090 2.08900 2.88641 2.08454 2.87653 2.09836 2.67978 2.68299 2.67826 2.67600 2.66822 2.07275 2.66807 2.06882 2.67041 2.07320 2.67188 2.07351 2.67336 2.07059 2.67455 2.07119 2.67211 2.07094 2.67142 2.07103 2.07051 2.07102 1.89123 1.89618 2.00697 1.91476 1.87756 1.89621 1.89622 1.86714 1.91104 1.92703 1.79073 2.01794 1.89759 1.90553 1.90760 1.86197 1.91248 1.96790 1.90485 1.90827 2.08669 2.12655 2.06869 2.09757 2.10447 2.08083 2.11043 2.07806 2.09467 2.10006 2.07651 2.10611 2.10787 2.09773 2.07758 2.10304 2.08922 2.09088 2.09552 2.09285 2.09481 2.09907 2.09141 2.09269 2.09669 2.09273 2.09376 2.09562 2.09199 2.09554 2.08716 2.09818 2.09784 2.08768 2.09776 2.09771 1.35763 -0.88337 -2.91240 -0.92294 -3.05554 1.16365 3.01692 -1.07668 1.07318 -1.12310 1.06649 -3.06684 0.90201 3.09160 -1.04173 -3.12783 -1.06016 1.06406 1.00228 3.06994 -1.08902 -1.02313 1.04454 -3.11443 -1.61574 1.47132 2.48608 -0.71005 0.34041 -2.85572 0.74630 -2.42258 -1.34785 1.76646 2.81305 -0.35583 3.08790 -0.04585 -0.00096 -3.13471 -3.08334 0.06128 0.00426 -3.13431 3.10939 -0.06592 -0.00529 3.10259 -3.10437 0.04716 0.01020 -3.12146 -0.00201 3.14083 3.13167 -0.00868 -0.00400 3.13244 -3.11130 0.02514 -0.00460 3.14121 3.13400 -0.00337 -0.00583 -3.13782 3.12582 -0.00617 0.00171 -3.14156 -3.14113 -0.00122 0.00842 3.14082 -3.12802 0.00439 0.00156 -3.13835 3.13893 -0.00098 -0.00352 -3.13593 3.12845 -0.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.006865 0.002329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.227991e-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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 26 5 27 4 5 18 19 6 20 7 21 8 10 9 11 12 22 13 23 14 24 15 25 16 28 17 29 16 30 17 31 32 33 1.4896 0.9921 1.4812 0.9913 1.5445 1.5538 1.1117 1.1055 1.5275 1.1031 1.5223 1.1104 1.4181 1.4198 1.4173 1.416 1.412 1.0968 1.4119 1.0948 1.4132 1.0971 1.4139 1.0972 1.4147 1.0957 1.4154 1.096 1.414 1.0959 1.4136 1.0959 1.0957 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 5 5 18 1 1 1 3 3 6 2 2 2 3 3 7 4 4 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 27 5 18 19 18 19 19 3 6 20 6 20 20 3 7 21 7 21 21 8 10 10 9 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33 108.376 108.6554 114.9559 109.7168 107.5905 108.66 108.6646 106.9561 109.5208 110.4088 102.5842 115.6067 108.713 109.1947 109.3183 106.6682 109.5671 112.7633 109.132 109.3361 119.5662 121.8298 118.5324 120.1713 120.5914 119.2198 120.914 119.0703 120.0142 120.3281 118.9882 120.6552 120.7701 120.1872 119.0425 120.4979 119.7017 119.7981 120.0651 119.9141 120.0207 120.2656 119.8322 119.9016 120.131 119.906 119.9625 120.0699 119.8641 120.0637 119.5868 120.2174 120.1957 119.6156 120.1912 120.1911 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 26 26 26 27 27 27 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 1 1 3 3 20 20 2 2 3 3 21 21 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 6 20 3 7 21 1 6 20 1 6 20 1 6 20 2 7 21 2 7 21 2 7 21 8 10 8 10 8 10 9 11 9 11 9 11 12 22 12 22 14 24 14 24 13 23 13 23 15 25 15 25 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 77.6762 -50.7253 -166.9885 -52.7689 -174.9741 66.7813 172.9162 -61.6199 61.5607 -64.2871 61.1769 -175.6426 51.7288 177.1927 -59.6267 -179.3091 -60.8383 60.8726 57.3295 175.8003 -62.4888 -58.7094 59.7614 -178.5277 -92.7343 84.1429 142.2584 -40.8644 19.3321 -163.7907 42.9328 -138.5991 -77.0758 101.3923 161.3288 -20.2031 176.9353 -2.6128 -0.0448 -179.5929 -176.6685 3.503 0.2399 -179.5887 178.2054 -3.726 -0.2837 177.785 -177.9191 2.6392 0.5634 -178.8782 -0.1218 179.9533 179.422 -0.5028 -0.2306 179.4757 -178.2667 1.4395 -0.2689 179.9763 179.5616 -0.1933 -0.3292 -179.7784 179.1119 -0.3373 0.0951 -179.9997 -179.9802 -0.0749 0.4673 179.9425 -179.2387 0.2365 0.0984 -179.8069 179.8531 -0.0522 -0.1885 -179.6637 179.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836519 0.000000 2.417954 2.419559 0.000000 1.434188 3.803513 1.536212 0.000000 3.797629 1.445225 1.537436 2.559319 0.000000 2.420201 4.390435 2.552713 1.516548 3.093086 0.000000 4.361314 2.347532 2.536820 3.113155 1.512712 3.805427 0.000000 3.393620 5.294657 3.696309 2.518880 3.897914 1.401883 4.199283 0.000000 5.087859 2.716351 3.306001 4.076125 2.527855 5.041049 1.401274 5.492003 0.000000 3.123720 4.614830 3.066101 2.542533 3.600440 1.401983 4.685853 2.422945 5.919225 0.000000 4.735588 3.589516 3.428259 3.419513 2.520612 3.754640 1.402082 3.652893 2.428360 4.816917 0.000000 4.587274 6.218254 4.858590 3.808892 4.910101 2.426665 5.304375 1.397973 6.660882 2.796094 4.647065 0.000000 6.004333 4.074414 4.547499 5.045856 3.811001 5.990213 2.422671 6.190891 1.397547 7.020257 2.800070 7.347522 0.000000 4.390653 5.652384 4.398962 3.824261 4.678611 2.426482 5.697750 2.796011 7.017663 1.397632 5.608286 2.420221 8.058679 0.000000 5.705771 4.700540 4.634651 4.529994 3.805410 4.956894 2.421962 4.639655 2.798140 6.120235 1.397468 5.590269 2.422202 6.868392 0.000000 4.994908 6.375064 5.144984 4.320582 5.241384 2.804234 5.963715 2.423278 7.343587 2.423310 5.537099 1.398298 8.204331 1.398614 6.639593 0.000000 6.274347 4.896275 5.094385 5.235041 4.310301 5.955046 2.797647 5.831936 2.422774 7.106398 2.424104 6.887524 1.398543 7.995035 1.398986 7.899702 0.000000 2.700710 2.628843 1.104545 2.188269 2.178078 2.840343 3.479773 4.169775 4.209078 2.828893 4.400620 5.153801 5.523905 4.145986 5.669027 5.146324 6.142027 0.000000 2.606805 2.675961 1.111995 2.164741 2.178436 3.492493 2.753025 4.563935 3.041661 4.087913 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85949 0.94304 0.90195 1.16822 1.17129 1.12267 0.36095 0.36173 0.39359 1.13230 0.85949 0.94036 0.92168 1.13975 1.09854 1.22134 0.40551 0.31515 0.42696 1.17430 0.81408 0.72866 0.62341 0.90583 0.87566 0.88804 0.19706 0.17960 0.12888 1.17439 0.81397 0.73769 0.62997 0.88582 0.88052 0.80160 0.10901 0.17212 0.09835 1.17440 0.81395 0.73968 0.63163 0.88255 0.82272 0.86083 0.11095 0.04622 0.13491 1.17437 0.81393 0.75914 0.36776 0.86010 0.92486 0.81943 -0.03067 -0.22663 0.02366 1.17436 0.81391 0.75852 0.37513 0.90107 0.91838 0.78665 -0.17525 -0.19094 0.15702 1.17436 0.81401 0.75455 0.54036 0.87714 0.92569 0.82742 0.18089 0.12535 0.21880 1.17435 0.81401 0.75272 0.54297 0.90448 0.95480 0.77027 0.05448 0.21182 0.19666 1.17433 0.81402 0.74994 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-0.3342 -3.3832 25.1817 18.8562 -8.4191 -1.8755 9.1576 -1.1662 4.3921 -2.0822 -3848.2235 -1113.9094 -698.3994 -45.4370 125.3941 -31.0272 30.8213 -50.9293 41.1042 -810.9867 -818.9149 -299.4288 -20.2606 -10.8556 -15.2732 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948334 0.000000 2.478331 2.476122 0.000000 1.489608 3.885248 1.544540 0.000000 3.893566 1.481222 1.553827 2.612500 0.000000 2.477710 4.545988 2.599637 1.527484 3.196647 0.000000 4.433695 2.409356 2.561699 3.134501 1.522316 3.823843 0.000000 3.343492 5.618229 3.815501 2.545949 4.173280 1.418097 4.388201 0.000000 5.026711 2.835807 3.288005 3.997911 2.548516 4.996492 1.417302 5.570083 0.000000 3.297951 4.670825 3.085418 2.576130 3.584691 1.419765 4.599647 2.439287 5.837001 0.000000 4.922368 3.634763 3.509713 3.539988 2.552789 3.807610 1.416048 3.909250 2.444051 4.709051 0.000000 4.563648 6.592066 4.998520 3.852392 5.208846 2.462156 5.501155 1.412012 6.776538 2.821907 4.862183 0.000000 5.942244 4.197336 4.550850 4.974065 3.847905 5.920527 2.454196 6.222226 1.411893 6.915217 2.821558 7.404683 0.000000 4.529308 5.806537 4.466111 3.872646 4.751644 2.462845 5.674113 2.820271 7.000445 1.413153 5.529679 2.444633 7.999497 0.000000 5.852477 4.777626 4.714494 4.613204 3.853712 4.957717 2.456974 4.791206 2.825596 5.994055 1.413948 5.703690 2.445229 6.750349 0.000000 5.053974 6.677506 5.266016 4.375477 5.455767 2.849314 6.066009 2.448809 7.415703 2.450021 5.598824 1.414702 8.219440 1.414023 6.626256 0.000000 6.310316 5.007317 5.143879 5.236134 4.362823 5.907124 2.840923 5.890938 2.451750 6.985902 2.449620 6.939977 1.415367 7.895097 1.413635 7.878082 0.000000 2.763168 2.689163 1.111740 2.186365 2.180767 2.873658 3.503126 4.256484 4.237378 2.849340 4.446202 5.266609 5.566332 4.209879 5.728169 5.251999 6.202129 0.000000 2.626040 2.697911 1.105497 2.154012 2.176226 3.514691 2.796400 4.632670 3.019725 4.117186 3.935708 5.911790 4.242543 5.517257 4.937247 6.285090 5.065776 1.781840 0.000000 2.037566 4.198135 2.166923 1.103063 2.863094 2.158213 2.804173 2.624712 3.525196 3.452179 3.002896 4.030964 4.252518 4.614430 3.828933 4.848234 4.383434 3.088055 2.464310 0.000000 4.254062 2.128063 2.185929 2.869369 1.110387 2.877989 2.160969 3.773053 3.435628 3.002311 2.646091 4.570741 4.602896 3.959757 4.051061 4.653352 4.852633 2.521454 3.090974 3.244604 0.000000 3.436066 5.921008 4.093627 2.730396 4.442067 2.173826 4.307992 1.096828 5.326128 3.432043 3.698501 2.178579 5.764607 3.917072 4.303123 3.442723 5.320963 4.749651 4.717862 2.361869 4.243180 0.000000 5.124202 2.548362 3.272501 4.279878 2.737508 5.427690 2.170526 6.206748 1.094770 6.134760 3.431403 7.446242 2.183615 7.388471 3.919979 7.972748 3.447272 4.061511 2.751057 3.997035 3.770070 6.050016 0.000000 3.380891 4.214157 2.809260 2.799725 3.414143 2.187630 4.690971 3.439520 5.821983 1.097082 5.096983 3.918872 7.039602 2.169296 6.453815 3.437065 7.314202 2.203192 3.791636 3.827530 2.952383 4.346122 5.929032 0.000000 4.935864 3.973193 3.663127 3.489809 2.758167 3.300218 2.179177 3.249824 3.438992 4.071633 1.097233 3.987324 3.918701 4.685456 2.178330 4.651908 3.442146 4.446843 4.346142 3.144097 2.405912 3.236727 4.336857 4.602406 0.000000 0.992117 5.196308 2.792127 2.033477 4.246642 2.584917 5.049839 3.598262 5.738050 2.978838 5.572453 4.617199 6.761471 4.149931 6.620155 4.847121 7.155128 2.676173 3.089132 2.862391 4.466322 3.941570 5.758150 2.904397 5.458752 0.000000 4.974483 0.991348 2.590903 4.062547 2.028842 4.627839 3.276144 5.841663 3.765046 4.485964 4.445224 6.738546 5.151197 5.603750 5.671078 6.640612 5.966674 2.371934 2.891995 4.602581 2.431426 6.285392 3.372496 3.825260 4.628223 5.035853 0.000000 5.381094 7.491037 5.937443 4.721509 6.077735 3.451539 6.168253 2.176581 7.399852 3.917610 5.334910 1.095713 7.859655 3.438972 5.954247 2.180148 7.220854 6.294952 6.796384 4.710346 5.456636 2.507109 8.160598 5.014581 4.460626 5.515932 7.713052 0.000000 6.631541 4.856286 5.317721 5.815592 4.722992 6.882626 3.445363 7.222692 2.175849 7.880283 3.917537 8.443415 1.096023 9.015937 3.438833 9.271251 2.179721 6.296163 4.825775 5.094145 5.565086 6.722120 2.515441 7.938470 5.014635 7.468234 5.780762 8.892297 0.000000 5.330444 6.228518 5.128122 4.751502 5.370186 3.452878 6.440400 3.916165 7.761343 2.177677 6.386408 3.438862 8.835124 1.095901 7.656337 2.179067 8.793453 4.671882 6.178988 5.582207 4.527955 5.012964 8.066580 2.492153 5.536546 4.812036 5.880968 4.346403 9.840759 0.000000 6.485973 5.728767 5.563105 5.258105 4.729231 5.359621 3.447411 4.912206 3.921506 6.397257 2.177973 5.624116 3.440131 6.963940 1.095941 6.624114 2.179838 6.546613 5.882309 4.455237 4.738987 4.360787 5.015788 6.994922 2.504937 7.237325 6.587043 5.680115 4.346777 7.889150 0.000000 6.109782 7.622671 6.333779 5.471019 6.449794 3.944985 7.045575 3.442612 8.417577 3.443580 6.491674 2.182224 9.185543 2.181379 7.460198 1.095671 8.765070 6.271897 7.366386 5.922398 5.577890 4.349145 8.999775 4.340330 5.485422 5.855426 7.558902 2.514335 10.252235 2.512426 7.349844 0.000000 7.206620 6.067415 6.201412 6.207595 5.458743 6.859083 3.936866 6.708118 3.444853 7.987370 3.443707 7.707635 2.182769 8.848210 2.181208 8.726301 1.095946 7.272775 6.071824 5.284377 5.928382 6.034395 4.354351 8.364999 4.348133 8.089886 7.035763 7.868908 2.512888 9.771577 2.513799 9.573523 0.000000 0.7305989 0.2908788 0.2563087 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= 199 199 199 199 199 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 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= 9045 NPrTT= 46158 LenC2= 8310 LenP2D= 27481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.354723964911 -730.444389227852 -0.089665262940 -730.634551124078 -0.190161896226 -730.646591177264 -0.012040053186 -730.652323679398 -0.005732502133 -730.652817228666 -0.000493549269 -730.652831989850 -0.000014761184 -730.652834561573 -0.000002571722 -730.652918580733 -0.000084019160 -730.652918767310 -0.000000186578 -730.652918792286 -0.000000024975 -730.652918912043 -0.000000119757 -730.652918917428 -0.000000005386 -730.652918917529 -0.000000000101 -730.652918917551 -0.000000000022 -730.652918917563 -0.000000000012 -730.652918918 16 7.276948181653e+02 -4.010816689659e+03 1.398257133660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02203846e+00 1.02739736e-01 6.28067119e-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 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 1 1 1 1 1 1 0.003137936 0.007971701 -0.032469389 -0.019966950 0.009323659 0.010108793 -0.005781942 -0.002759754 -0.005698911 -0.009363825 -0.003949231 0.003242428 0.002164305 0.001388113 0.003007595 -0.014038380 -0.003719005 -0.005694110 0.012182198 0.000640951 0.005051424 -0.001035938 -0.004962804 -0.002200806 -0.002449345 0.010287421 -0.000946700 0.000120730 0.005484343 0.000640044 0.003533536 -0.002040539 0.000586595 0.001155242 -0.010611907 -0.001586797 -0.007637413 0.003880355 -0.002186065 0.006586336 0.006794275 0.004872329 0.001899949 -0.010125643 -0.001213973 0.008127988 -0.005056536 0.005492094 -0.006875540 -0.007739011 -0.003516700 0.005279194 0.000201757 0.003043482 0.000775919 -0.004564249 0.002161705 0.005066100 0.003752919 0.010952905 -0.000020326 -0.003591114 -0.007044371 -0.003228492 -0.001142008 -0.002583801 -0.000044773 0.001261445 0.000974143 -0.000646108 0.006115812 0.001257301 0.004161734 -0.000891875 0.002187411 0.008291813 0.006773367 0.004398990 0.008528214 0.008921457 0.005038105 0.000746616 -0.004512571 -0.000118986 -0.004617009 0.001385117 -0.001143386 0.003150522 0.002491497 0.002658277 0.000946662 -0.005275729 -0.000218208 0.003516371 -0.002081989 0.002466608 -0.003665325 -0.003650225 -0.001518028 0.032469389 0.006367107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.661894160708 -730.662131487989 -0.000237327281 -730.662130029340 0.000001458649 -730.662132737323 -0.000002707983 -730.662211909661 -0.000079172338 -730.662212228954 -0.000000319293 -730.662212168858 0.000000060096 -730.662212365745 -0.000000196887 -730.662212371029 -0.000000005284 -730.662212371218 -0.000000000189 -730.662212371263 -0.000000000045 -730.662212371293 -0.000000000030 -730.662212371 12 7.268983357014e+02 -3.978905235997e+03 1.382766742700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.760105 -18.758820 -9.957551 -9.957502 -9.922779 -9.918004 -9.917700 -9.916651 -9.915959 -9.913515 -9.910214 -9.904153 -9.903828 -9.903105 -9.902523 -9.902318 -9.898360 -0.927881 -0.923720 -0.787042 -0.774190 -0.724669 -0.694057 -0.684964 -0.670314 -0.664361 -0.608265 -0.572303 -0.554927 -0.543866 -0.533512 -0.513378 -0.480342 -0.456697 -0.454158 -0.434858 -0.429265 -0.413129 -0.406659 -0.396980 -0.394024 -0.382606 -0.377652 -0.368645 -0.367648 -0.342710 -0.337887 -0.328240 -0.318326 -0.316023 -0.308488 -0.302474 -0.294944 -0.282800 -0.275218 -0.239753 -0.237313 -0.226040 -0.221825 -0.219516 -0.208487 -0.053590 -0.049770 -0.037013 -0.033448 0.038622 0.047380 0.070015 0.082744 0.091428 0.099312 0.102092 0.115338 0.120065 0.123843 0.126859 0.132221 0.136575 0.142422 0.147436 0.158870 0.164552 0.170122 0.178226 0.182143 0.187254 0.194059 0.200366 0.219725 0.224776 0.231625 0.242266 0.244743 0.265915 0.273020 0.283187 0.284396 0.287702 0.294771 0.306460 0.313091 0.320468 0.331323 0.334560 0.341776 0.352547 0.355385 0.357942 0.362797 0.367147 0.368886 0.372188 0.379575 0.390632 0.393030 0.402099 0.408766 0.411365 0.418996 0.426415 0.432677 0.435442 0.441088 0.455681 0.469585 0.472175 0.479564 0.498394 0.500527 0.527148 0.546581 0.549850 0.569705 0.583454 0.590637 0.609633 0.619642 0.625786 0.632413 0.635764 0.652453 0.660018 0.662938 0.678464 0.710402 0.724727 0.736259 0.745926 0.779999 0.806123 0.816192 0.835686 0.890869 0.900627 0.911328 0.914041 0.921482 0.926087 0.943372 0.962387 0.979237 0.995315 1.017306 1.024844 1.040480 1.054776 1.077919 1.095164 1.106298 1.114860 1.151426 1.170808 1.183450 1.200426 1.227387 1.257074 1.295335 1.319042 1.323970 1.360283 1.444266 1.491037 1.514040 1.715446 1.748475 22.293885 22.326609 22.514688 22.535643 22.545786 22.561475 22.594568 22.629089 22.640180 22.670237 22.674922 22.680089 22.693688 22.768534 22.787489 41.510847 41.534287 29.118168 29.118336 15.959297 15.959205 15.954919 15.955072 15.955339 15.956105 15.955858 15.954699 15.954471 15.955802 15.955866 15.956127 15.954680 15.956002 15.954593 2.495606 2.517777 1.511628 1.508048 1.579884 1.649064 1.601360 1.605974 1.606914 1.693530 1.452163 1.450627 1.429526 1.509775 1.485905 1.092816 1.055937 1.452790 1.481503 1.309814 1.362533 1.404618 1.358524 1.319094 1.207278 1.349226 1.382826 1.209310 1.313446 1.205939 1.275832 1.329811 1.139252 1.435836 1.641713 1.434790 1.679998 2.000750 1.645112 1.143905 1.650442 1.188354 1.673134 2.032265 1.488309 1.376034 1.454167 1.387366 1.424232 1.489986 1.721053 1.432616 1.450190 1.166716 1.465541 1.295090 1.220224 1.207765 1.387232 1.268272 1.209012 1.162757 1.349074 1.781784 1.406932 1.468579 1.453301 1.439711 1.515615 1.746371 1.360361 1.234648 1.316283 1.117823 1.313108 1.215663 1.247593 1.259901 1.318566 1.345008 1.360767 1.402453 1.547202 1.569057 1.504322 1.519560 1.471251 1.651126 1.672357 1.991078 1.617089 2.017739 1.766586 1.810907 1.653999 1.705220 1.748063 1.860165 1.649534 1.891402 1.773836 1.895587 1.945053 1.851995 2.423067 2.043427 2.259291 2.177509 1.788690 1.883385 1.785942 1.984300 2.025212 2.037247 1.955051 1.839123 2.295712 2.361121 2.672677 2.380599 2.478107 2.904613 2.206773 2.048308 2.095084 2.088877 2.259354 2.570804 2.590617 2.595826 2.484902 2.435553 2.646940 2.718071 2.569452 3.037136 2.851887 2.950816 3.003198 2.937094 2.932990 2.917845 2.819333 2.957503 2.875137 2.810500 2.926271 2.927952 2.932220 2.796331 2.926236 2.704428 2.580383 2.880693 2.598337 2.563217 2.752764 2.705104 2.997222 2.760987 2.779288 2.832042 2.801079 3.005010 2.956233 2.987612 4.882614 4.807939 57.410404 57.407960 57.416269 57.410399 57.406505 57.405996 57.406828 57.402328 57.391000 57.392488 57.397458 57.378231 57.396140 57.381833 57.382410 105.848200 105.847434 7.268983357014D+02 PT2219.100S 2017-12-21T01:23:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H H H H H -0.415221 -0.461076 -0.515516 -0.303433 -0.217839 0.514041 0.481145 -0.438569 -0.376562 -0.399502 -0.449779 -0.238393 -0.231101 -0.248222 -0.242909 -0.241918 -0.244752 0.192879 0.259817 0.263532 0.233741 0.254202 0.269553 0.237088 0.258339 0.334023 0.336754 0.235192 0.228295 0.231528 0.228762 0.235782 0.230120 0.00000 -9.91800 -9.91770 -9.91665 -9.91596 -9.91352 -9.91021 -9.90415 -9.90383 -9.90310 -9.90252 -9.90232 -9.89836 -0.92788 -0.92372 -0.78704 -0.77419 -0.72467 -0.69406 -0.68496 -0.67031 -0.66436 -0.60827 -0.57230 -0.55493 -0.54387 -0.53351 -0.51338 -0.48034 -0.45670 -0.45416 -0.43486 -0.42927 -0.41313 -0.40666 -0.39698 -0.39402 -0.38261 -0.37765 -0.36865 -0.36765 -0.34271 -0.33789 -0.32824 -0.31833 -0.31602 -0.30849 -0.30247 -0.29494 -0.28280 -0.27522 -0.23975 -0.23731 -0.22604 -0.22182 -0.21952 -0.20849 -0.05359 -0.04977 -0.03701 -0.03345 0.03862 0.04738 0.07001 0.08274 0.09143 0.09931 0.10209 0.11534 0.12006 0.12384 0.12686 0.13222 0.13657 0.14242 0.14744 0.15887 0.16455 0.17012 0.17823 0.18214 0.18725 0.19406 0.20037 0.21972 0.22478 0.23162 0.24227 0.24474 0.26591 0.27302 0.28319 0.28440 0.28770 0.29477 0.30646 0.31309 0.32047 0.33132 0.33456 0.34178 0.35255 0.35538 0.35794 0.36280 0.36715 0.36889 0.37219 0.37957 0.39063 0.39303 0.40210 0.40877 0.41137 0.41900 0.42642 0.43268 0.43544 0.44109 0.45568 0.46958 0.47217 0.47956 0.49839 0.50053 0.52715 0.54658 0.54985 0.56970 0.58345 0.59064 0.60963 0.61964 0.62579 0.63241 0.63576 0.65245 0.66002 0.66294 0.67846 0.71040 0.72473 0.73626 0.74593 0.78000 0.80612 0.81619 0.83569 0.89087 0.90063 0.91133 0.91404 0.92148 0.92609 0.94337 0.96239 0.97924 0.99531 1.01731 1.02484 1.04048 1.05478 1.07792 1.09516 1.10630 1.11486 1.15143 1.17081 1.18345 1.20043 1.22739 1.25707 1.29533 1.31904 1.32397 1.36028 1.44427 1.49104 1.51404 1.71545 1.74847 22.29388 22.32661 22.51469 22.53564 22.54579 22.56147 22.59457 22.62909 22.64018 22.67024 22.67492 22.68009 22.69369 22.76853 22.78749 41.51085 41.53429 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 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0.75015 0.54747 0.86401 0.91920 0.83262 0.10164 0.22029 0.16155 1.17439 0.81403 0.75177 0.55695 0.90696 0.91473 0.79264 0.20144 0.07101 0.25230 1.17442 0.81414 0.75531 0.53039 0.85395 0.92580 0.82394 0.07276 0.16325 0.12446 1.17442 0.81414 0.75535 0.52453 0.90753 0.91387 0.78200 0.16478 -0.04146 0.23129 1.17442 0.81413 0.75498 0.53077 0.86256 0.90525 0.83575 0.13559 0.01941 0.20666 1.17441 0.81415 0.75509 0.52058 0.88639 0.93619 0.78204 0.00858 0.15496 0.19973 1.17443 0.81416 0.75614 0.53528 0.86938 0.90289 0.82836 0.17218 0.03026 0.15406 1.17442 0.81417 0.75538 0.53488 0.89507 0.92338 0.78294 0.09479 0.05088 0.21583 0.51454 0.30351 0.50909 0.23257 0.51713 0.22497 0.51729 0.25934 0.51456 0.24416 0.51297 0.22734 0.51745 0.25178 0.51531 0.24509 0.48942 0.17832 0.49080 0.17619 0.51579 0.25310 0.51613 0.25991 0.51596 0.25623 0.51639 0.25714 0.51552 0.25226 0.51604 0.25709 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 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 H H H H H H -0.425937 -0.457082 -0.508586 -0.283908 -0.208301 0.470949 0.490783 -0.395993 -0.371630 -0.385326 -0.436230 -0.238417 -0.226429 -0.239510 -0.232122 -0.237132 -0.241750 0.181950 0.258337 0.257901 0.223376 0.241289 0.259690 0.230770 0.239598 0.332252 0.333016 0.231113 0.223958 0.227813 0.226470 0.232217 0.226870 0.00000 1.03178316e+00 1.45557718e-02 4.76052844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6225 0.0370 1.2100 2.8885 -94.6594 -86.2730 -110.6147 4.1617 11.3562 4.4616 2.5230 10.9094 -13.4324 4.1617 11.3562 4.4616 6.4115 -0.4495 19.5453 16.7093 -17.8679 -9.6804 12.2116 -5.9315 4.6463 3.6447 -3900.9561 -1156.4749 -753.3692 -22.5868 178.4658 3.4326 35.1360 -10.3156 29.5706 -820.1986 -819.8989 -324.3450 -23.7608 -7.3418 4.2131 0 -730.6622124 4.558E-9 4.003E-5 1.8757884,8.1108431,-9.9866315,3.094108,8.4430881,3.3171097 C01 [X(C15H16O2)] 1.0317832 0.0145558 0.4760528 @ -0.000064594 0.000027400 -0.000121862 -0.000084138 0.000017673 -0.000076191 0.000040441 0.000068081 -0.000149729 -0.000016097 -0.000044827 0.000138617 -0.000063567 -0.000117688 0.000045266 -0.000050602 0.000013358 -0.000061933 0.000023833 0.000086349 0.000014385 0.000053167 0.000014498 0.000040849 -0.000039334 -0.000033671 -0.000019743 0.000029167 -0.000038883 0.000021806 -0.000004008 -0.000028952 -0.000023071 -0.000002517 0.000029212 0.000010721 0.000040460 -0.000037905 0.000002879 -0.000030922 0.000030882 -0.000003610 0.000022160 0.000025711 0.000004447 -0.000012547 -0.000007363 -0.000005114 -0.000011831 0.000030887 -0.000002866 0.000017697 -0.000032778 0.000032706 0.000004230 -0.000040979 0.000005655 0.000005713 -0.000041095 0.000013121 0.000009933 0.000008364 -0.000000656 -0.000010618 -0.000005115 0.000004440 0.000013640 0.000007104 0.000010339 -0.000002132 0.000011234 0.000010364 0.000001303 -0.000000708 0.000022307 0.000073599 0.000027300 0.000047245 0.000054515 0.000011377 0.000023824 -0.000004261 0.000007130 0.000008094 0.000001442 -0.000004149 -0.000003224 -0.000009111 0.000007206 0.000002307 0.000005474 0.000003411 0.000007175 -0.000002498 0.000009564 0.000006430 0.000012003 -0.000002628 -0.000004977 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000231772 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17335.inp" -scrdir="/scratch/" chk=000231772-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 000231772 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 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000200 0.000042 0.039087 0.011141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.669290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.5779281900 202 472 202 61 61 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948334 0.000000 2.478332 2.476123 0.000000 1.489608 3.885249 1.544540 0.000000 3.893567 1.481222 1.553827 2.612500 0.000000 2.477710 4.545988 2.599637 1.527484 3.196647 0.000000 4.433695 2.409356 2.561699 3.134502 1.522316 3.823844 0.000000 3.343493 5.618230 3.815501 2.545950 4.173281 1.418098 4.388202 0.000000 5.026711 2.835807 3.288005 3.997912 2.548516 4.996492 1.417301 5.570083 0.000000 3.297951 4.670825 3.085418 2.576129 3.584690 1.419764 4.599647 2.439287 5.837001 0.000000 4.922369 3.634763 3.509713 3.539988 2.552789 3.807610 1.416049 3.909250 2.444051 4.709051 0.000000 4.563649 6.592066 4.998520 3.852393 5.208846 2.462157 5.501156 1.412012 6.776538 2.821907 4.862183 0.000000 5.942244 4.197335 4.550849 4.974065 3.847905 5.920527 2.454196 6.222226 1.411893 6.915217 2.821558 7.404683 0.000000 4.529308 5.806537 4.466111 3.872646 4.751644 2.462844 5.674113 2.820271 7.000445 1.413153 5.529680 2.444633 7.999497 0.000000 5.852478 4.777626 4.714494 4.613205 3.853713 4.957718 2.456974 4.791207 2.825596 5.994054 1.413948 5.703690 2.445229 6.750350 0.000000 5.053973 6.677505 5.266015 4.375476 5.455766 2.849313 6.066009 2.448808 7.415702 2.450021 5.598823 1.414702 8.219440 1.414023 6.626256 0.000000 6.310317 5.007317 5.143879 5.236135 4.362824 5.907126 2.840923 5.890939 2.451750 6.985902 2.449621 6.939978 1.415367 7.895097 1.413635 7.878082 0.000000 2.763169 2.689163 1.111741 2.186365 2.180767 2.873658 3.503126 4.256485 4.237379 2.849340 4.446202 5.266610 5.566332 4.209878 5.728169 5.251998 6.202130 0.000000 2.626040 2.697912 1.105496 2.154012 2.176226 3.514690 2.796399 4.632670 3.019725 4.117185 3.935708 5.911790 4.242542 5.517256 4.937247 6.285089 5.065776 1.781840 0.000000 2.037566 4.198136 2.166923 1.103064 2.863094 2.158213 2.804174 2.624713 3.525196 3.452179 3.002896 4.030964 4.252519 4.614430 3.828933 4.848234 4.383435 3.088056 2.464309 0.000000 4.254063 2.128063 2.185930 2.869370 1.110387 2.877989 2.160970 3.773053 3.435628 3.002310 2.646092 4.570741 4.602896 3.959756 4.051062 4.653351 4.852635 2.521454 3.090974 3.244605 0.000000 3.436066 5.921008 4.093626 2.730396 4.442066 2.173827 4.307993 1.096828 5.326128 3.432043 3.698500 2.178579 5.764607 3.917072 4.303123 3.442723 5.320963 4.749651 4.717862 2.361869 4.243180 0.000000 5.124202 2.548362 3.272500 4.279878 2.737508 5.427690 2.170526 6.206748 1.094770 6.134759 3.431403 7.446241 2.183615 7.388471 3.919979 7.972747 3.447272 4.061511 2.751057 3.997035 3.770071 6.050016 0.000000 3.380891 4.214156 2.809260 2.799724 3.414143 2.187630 4.690971 3.439520 5.821982 1.097082 5.096983 3.918872 7.039601 2.169296 6.453815 3.437065 7.314202 2.203192 3.791635 3.827530 2.952382 4.346121 5.929032 0.000000 4.935865 3.973193 3.663126 3.489810 2.758167 3.300219 2.179178 3.249824 3.438992 4.071632 1.097234 3.987324 3.918702 4.685456 2.178330 4.651907 3.442147 4.446842 4.346142 3.144097 2.405913 3.236727 4.336857 4.602405 0.000000 0.992117 5.196309 2.792127 2.033476 4.246642 2.584917 5.049839 3.598262 5.738050 2.978838 5.572453 4.617200 6.761471 4.149930 6.620156 4.847120 7.155128 2.676174 3.089131 2.862391 4.466322 3.941570 5.758149 2.904398 5.458752 0.000000 4.974483 0.991348 2.590903 4.062547 2.028842 4.627838 3.276144 5.841663 3.765046 4.485964 4.445224 6.738546 5.151196 5.603750 5.671078 6.640611 5.966674 2.371933 2.891995 4.602581 2.431426 6.285391 3.372495 3.825259 4.628223 5.035853 0.000000 5.381094 7.491037 5.937443 4.721509 6.077735 3.451539 6.168253 2.176581 7.399852 3.917610 5.334910 1.095712 7.859655 3.438973 5.954247 2.180148 7.220855 6.294952 6.796384 4.710346 5.456636 2.507109 8.160598 5.014581 4.460626 5.515932 7.713052 0.000000 6.631541 4.856286 5.317721 5.815593 4.722992 6.882627 3.445364 7.222693 2.175849 7.880283 3.917537 8.443415 1.096023 9.015937 3.438833 9.271251 2.179721 6.296164 4.825776 5.094146 5.565087 6.722120 2.515442 7.938470 5.014635 7.468234 5.780761 8.892298 0.000000 5.330444 6.228518 5.128122 4.751501 5.370185 3.452877 6.440399 3.916164 7.761342 2.177677 6.386407 3.438861 8.835123 1.095900 7.656337 2.179066 8.793453 4.671882 6.178987 5.582206 4.527954 5.012963 8.066579 2.492153 5.536545 4.812036 5.880968 4.346403 9.840759 0.000000 6.485973 5.728766 5.563105 5.258106 4.729230 5.359622 3.447411 4.912207 3.921506 6.397256 2.177973 5.624116 3.440131 6.963940 1.095940 6.624114 2.179837 6.546613 5.882309 4.455237 4.738988 4.360787 5.015787 6.994922 2.504938 7.237325 6.587042 5.680116 4.346776 7.889149 0.000000 6.109782 7.622672 6.333779 5.471019 6.449794 3.944985 7.045575 3.442611 8.417577 3.443581 6.491674 2.182224 9.185543 2.181380 7.460198 1.095672 8.765070 6.271897 7.366386 5.922398 5.577889 4.349145 8.999775 4.340330 5.485421 5.855427 7.558902 2.514335 10.252235 2.512426 7.349844 0.000000 7.206621 6.067415 6.201411 6.207595 5.458743 6.859084 3.936866 6.708118 3.444853 7.987370 3.443707 7.707635 2.182770 8.848210 2.181208 8.726301 1.095946 7.272775 6.071824 5.284377 5.928382 6.034395 4.354351 8.364999 4.348134 8.089886 7.035762 7.868908 2.512888 9.771576 2.513798 9.573522 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,3,6,7,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:33OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s4;s5;s8;s9;s10;s11;s1;s2;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7305988 0.2908788 0.2563087 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= 9045 NPrTT= 46158 LenC2= 8310 LenP2D= 27481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.384401810661 -730.461735765095 -0.077333954433 -730.638993691194 -0.177257926099 -730.653624715710 -0.014631024516 -730.661399073421 -0.007774357711 -730.662059330216 -0.000660256795 -730.662079877964 -0.000020547748 -730.662083477302 -0.000003599338 -730.662203672862 -0.000120195560 -730.662203934854 -0.000000261992 -730.662203966326 -0.000000031472 -730.662204134345 -0.000000168019 -730.662204141188 -0.000000006843 -730.662204141284 -0.000000000095 -730.662204141346 -0.000000000062 -730.662204141356 -0.000000000010 -730.662204141 16 7.268983838741e+02 -3.978905297129e+03 1.382766780923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 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= 8.60D-15 1.00D-09 XBig12= 3.36D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 5.97D+01 9.93D-01. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.83D-01 5.63D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 6.20D-05 5.63D-04. 64 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.12D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.58D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 7.34D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.560 2.925 175.721 -34.903 5.430 111.820 311.909 12.583 356.857 -91.115 17.434 203.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2297.700S 2017-12-21T01:33:27.000+01:00 -18.76010 -18.75881 -9.95755 -9.95750 -9.92278 -9.91801 -9.91770 -9.91665 -9.91596 -9.91352 -9.91021 -9.90415 -9.90383 -9.90311 -9.90252 -9.90232 -9.89836 -0.92788 -0.92372 -0.78704 -0.77419 -0.72467 -0.69406 -0.68496 -0.67032 -0.66436 -0.60827 -0.57230 -0.55493 -0.54387 -0.53351 -0.51338 -0.48034 -0.45670 -0.45416 -0.43486 -0.42926 -0.41313 -0.40666 -0.39698 -0.39402 -0.38261 -0.37765 -0.36865 -0.36765 -0.34271 -0.33789 -0.32824 -0.31832 -0.31602 -0.30849 -0.30247 -0.29494 -0.28280 -0.27522 -0.23975 -0.23731 -0.22604 -0.22182 -0.21951 -0.20848 -0.05359 -0.04977 -0.03701 -0.03345 0.03863 0.04739 0.07002 0.08275 0.09143 0.09931 0.10209 0.11534 0.12007 0.12384 0.12686 0.13222 0.13657 0.14242 0.14744 0.15887 0.16455 0.17013 0.17823 0.18215 0.18726 0.19406 0.20037 0.21973 0.22477 0.23163 0.24227 0.24474 0.26591 0.27302 0.28319 0.28440 0.28770 0.29477 0.30647 0.31310 0.32047 0.33132 0.33456 0.34178 0.35255 0.35538 0.35794 0.36280 0.36715 0.36888 0.37219 0.37957 0.39064 0.39303 0.40210 0.40877 0.41136 0.41900 0.42641 0.43268 0.43545 0.44108 0.45568 0.46958 0.47217 0.47956 0.49839 0.50052 0.52715 0.54658 0.54986 0.56972 0.58345 0.59064 0.60963 0.61963 0.62578 0.63241 0.63575 0.65246 0.66002 0.66295 0.67847 0.71040 0.72473 0.73626 0.74593 0.78000 0.80613 0.81619 0.83568 0.89087 0.90063 0.91132 0.91404 0.92149 0.92608 0.94338 0.96239 0.97924 0.99531 1.01730 1.02485 1.04048 1.05478 1.07791 1.09516 1.10629 1.11486 1.15143 1.17080 1.18345 1.20043 1.22739 1.25708 1.29534 1.31904 1.32397 1.36028 1.44427 1.49103 1.51403 1.71544 1.74848 22.29388 22.32661 22.51469 22.53564 22.54579 22.56147 22.59457 22.62909 22.64018 22.67024 22.67492 22.68009 22.69369 22.76853 22.78749 41.51085 41.53429 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 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 H H H H H H -0.425941 -0.457089 -0.508460 -0.283865 -0.208273 0.470805 0.490708 -0.395946 -0.371612 -0.385261 -0.436134 -0.238442 -0.226444 -0.239498 -0.232159 -0.237126 -0.241731 0.181904 0.258302 0.257869 0.223372 0.241272 0.259696 0.230772 0.239565 0.332248 0.333014 0.231126 0.223967 0.227803 0.226492 0.232209 0.226858 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 O O C C C C C C C C C C C C C C C -0.093694 -0.124075 -0.068253 -0.025996 0.015100 0.470805 0.490708 -0.154674 -0.111917 -0.154489 -0.196569 -0.007317 -0.002478 -0.011696 -0.005667 -0.004917 -0.014872 0.00000 1.03967460e+00 -1.70524813e-02 -4.58433221e-01 1.85559805e+02 2.92491775e+00 1.75720676e+02 -3.49030329e+01 5.42951650e+00 1.11819604e+02 -8.2839 -3.3794 -0.0005 0.0001 0.0002 10.5152 18.7913 25.5840 42.8417 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 18.3506 25.5351 42.6151 60.7261 75.6289 147.1002 164.3219 200.7428 224.9529 237.4983 265.8121 287.8805 300.6041 330.7121 400.0971 401.1331 404.4070 415.4926 507.9998 551.1380 557.2437 582.9694 597.5090 616.4873 617.5330 703.8201 705.9319 743.5427 766.6598 771.2306 782.7344 853.7275 857.9318 910.2866 921.8255 929.5026 954.3469 978.0804 978.7622 981.9018 989.8950 990.7635 995.8925 998.2255 1017.3222 1026.5770 1035.7539 1060.5569 1080.2524 1095.2455 1151.2425 1166.4572 1172.0799 1174.3246 1185.9256 1190.3103 1196.6676 1213.4214 1226.0530 1287.1856 1312.7519 1316.2050 1326.4996 1355.1628 1367.8268 1380.2982 1389.0694 1403.2924 1442.0350 1444.3511 1464.5818 1483.7640 1486.1599 1592.1428 1595.6344 1611.4853 1615.6198 2957.3843 2968.2447 3050.6131 3063.8450 3116.9086 3117.6248 3123.2923 3126.4234 3135.4475 3139.2597 3146.6404 3153.7635 3164.4784 3165.5139 3545.6081 3552.0591 3.9705 4.9131 3.9986 5.0345 5.7262 4.3331 4.6202 4.4549 2.3679 1.3235 1.8218 3.2293 1.9171 4.0778 3.9817 3.3355 2.9202 4.2387 3.8899 3.1831 3.4596 2.5884 4.5954 6.3652 6.2790 1.7602 1.7543 3.0387 2.7721 1.9210 2.5099 1.2505 1.2460 3.0976 1.4545 1.9198 1.9963 1.5575 1.5530 2.7762 5.9447 5.2409 1.3774 1.3200 3.2351 2.1609 2.2310 2.4978 1.5977 1.8641 1.3853 1.2383 1.0582 1.0582 1.1211 1.1178 1.5370 1.8858 1.4849 1.2734 1.3615 1.3832 1.2827 1.3989 1.4069 5.0274 3.4497 1.7961 2.1054 2.0519 1.1135 2.2658 2.3422 5.9088 6.1127 6.0887 6.1006 1.0677 1.0834 1.0889 1.0911 1.0860 1.0857 1.0869 1.0875 1.0910 1.0927 1.0959 1.0959 1.1014 1.1001 1.0663 1.0659 0.0008 0.0019 0.0043 0.0109 0.0193 0.0552 0.0735 0.1058 0.0706 0.0440 0.0758 0.1577 0.1021 0.2628 0.3755 0.3162 0.2814 0.4311 0.5914 0.5697 0.6330 0.5183 0.9666 1.4253 1.4108 0.5137 0.5151 0.9898 0.9600 0.6732 0.9060 0.5370 0.5404 1.5123 0.7282 0.9772 1.0712 0.8778 0.8765 1.5770 3.4321 3.0311 0.8049 0.7749 1.9727 1.3417 1.4101 1.6553 1.0985 1.3174 1.0817 0.9927 0.8565 0.8598 0.9290 0.9331 1.2968 1.6359 1.3151 1.2431 1.3824 1.4119 1.3298 1.5137 1.5509 5.6434 3.9217 2.0839 2.5795 2.5221 1.4073 2.9390 3.0479 8.8249 9.1696 9.3159 9.3822 5.5019 5.6238 5.9708 6.0344 6.2162 6.2176 6.2467 6.2631 6.3196 6.3445 6.3932 6.4223 6.4983 6.4948 7.8979 7.9237 0.0391 0.1274 0.1690 0.6858 0.7108 2.9480 1.8117 2.3905 41.0563 64.4934 58.1448 11.8944 114.2713 4.5265 0.5106 0.1963 0.7514 0.4490 2.3079 24.1389 13.6284 5.9385 24.7081 0.4161 0.0468 102.6181 12.7986 38.2608 27.6601 51.8139 10.6668 0.3072 0.8749 84.9878 9.3610 12.2259 35.8395 8.2952 7.4305 38.5158 0.1073 0.6563 1.7205 0.4044 13.6257 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