Gaussian 09 GINC-KIMIK2064 CBGUSER 000156177 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18565.inp" -scrdir="/scratch/" chk=000156177.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156177 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 8 5 23 24 4 5 17 18 6 7 8 19 8 10 9 12 11 13 11 20 21 15 22 14 25 15 16 26 27 28 29 1.2179 1.4531 1.0192 1.0191 1.503 1.5415 1.0964 1.0951 1.3924 1.4009 1.5108 1.0962 1.4558 1.3797 1.4208 1.4083 1.4137 1.4039 1.3941 1.084 1.0887 1.3948 1.0876 1.3951 1.089 1.3911 1.4918 1.0868 1.0953 1.0953 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 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 5 23 4 4 4 5 5 17 3 3 6 2 2 2 3 3 8 4 4 8 4 4 9 1 1 5 7 7 11 6 6 11 9 9 10 7 7 15 9 9 14 13 13 15 12 12 14 14 14 14 27 27 28 2 2 2 3 3 3 3 3 3 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 16 16 16 23 24 24 5 17 18 17 18 18 6 7 7 3 8 19 8 19 19 8 10 10 9 12 12 5 6 6 11 13 13 11 20 20 10 21 21 15 22 22 14 25 25 15 16 16 14 26 26 27 28 29 28 29 29 109.7133 109.5844 106.2611 104.1702 109.5705 111.7838 112.109 110.3538 108.8286 111.8041 128.0877 120.0667 112.7911 109.5432 110.7421 104.8154 110.2736 108.4301 108.7224 123.2326 128.0441 117.9177 123.0145 119.0676 127.0272 123.9253 109.0296 120.047 119.1278 120.8249 117.3699 121.9038 120.7258 121.3645 120.1386 118.4969 120.7899 120.7942 118.4159 120.8972 119.7941 119.3084 120.0668 119.959 119.9742 120.0501 119.2143 120.7354 111.0228 111.3014 110.0687 106.9764 108.7801 108.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 7 7 3 3 6 6 2 2 3 3 19 19 4 4 10 10 4 4 8 8 4 4 12 12 4 4 9 9 7 7 13 13 7 7 11 11 6 6 20 20 7 7 22 22 9 9 25 25 13 13 16 16 13 13 13 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 3 8 19 3 8 19 6 7 6 7 6 7 2 8 19 2 8 19 2 8 19 8 10 8 10 9 12 9 12 1 6 1 6 1 6 1 5 1 5 11 20 11 20 11 13 11 13 15 22 15 22 10 21 10 21 14 25 14 25 9 21 9 21 14 26 14 26 15 16 15 16 12 26 12 26 27 28 29 27 28 29 177.3662 -66.3086 53.2396 61.0584 177.3837 -63.0682 -8.9984 173.376 111.1168 -66.5088 -128.1566 54.2178 130.8621 11.7537 -104.754 12.4723 -106.6361 136.8562 -109.0117 131.88 15.3723 2.2123 -178.0961 -179.9469 -0.2553 177.9212 -1.9129 0.4686 -179.3655 49.1415 -132.3598 170.4119 -11.0894 -71.8172 106.6815 -175.6166 5.8278 4.7109 -173.8446 -0.1035 -179.8743 179.5256 -0.2452 -0.3407 179.8692 179.5002 -0.29 -179.9133 0.0692 0.2545 -179.763 -0.0114 -179.9063 179.7751 -0.1198 0.1443 179.9173 -179.6441 0.1288 0.2337 -179.8698 -179.9927 -0.0962 -0.0671 -179.9491 179.95 0.068 0.0444 179.9545 -179.7296 0.1805 -0.0846 179.7956 -179.9947 -0.1145 34.2961 153.347 -86.2075 -145.7937 -26.7428 93.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6869 LenP2D= 23308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00148 0.00551 0.01046 0.01430 0.01679 0.01845 0.01918 0.01971 0.01985 0.02040 0.02069 0.02090 0.02095 0.02121 0.02179 0.02192 0.02214 0.02430 0.02860 0.04001 0.04674 0.05022 0.05955 0.07034 0.07164 0.07282 0.08073 0.09061 0.13840 0.14994 0.15839 0.15986 0.15996 0.16000 0.16000 0.16001 0.16028 0.16121 0.16525 0.21478 0.22348 0.22638 0.23490 0.24329 0.24384 0.24561 0.24675 0.24881 0.25009 0.27492 0.29345 0.31132 0.32901 0.33668 0.34043 0.34187 0.34207 0.34299 0.34375 0.34936 0.34963 0.35099 0.35209 0.35511 0.35653 0.37176 0.38282 0.40441 0.41469 0.43220 0.43476 0.44473 0.44519 0.44542 0.45402 0.45785 0.46062 0.47227 0.49692 0.93411 RFO step: Lambda=-7.96489455D-08. 1 2 3 0.00140868 0.00000288 0.00000000 0.00000280 0.00000050 0.00000050 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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.38567 2.76319 1.94114 1.93182 2.87850 2.95197 2.09060 2.08923 2.65832 2.70296 2.93321 2.11514 2.79289 2.70055 2.74425 2.70908 2.72460 2.70619 2.63210 2.06859 2.07176 2.63563 2.07070 2.64857 2.07339 2.71646 2.86702 2.07270 2.08439 2.09103 2.09091 1.95904 2.01444 1.97020 1.81697 1.93785 1.97117 1.88291 1.97338 1.88032 1.94151 2.24301 2.09822 2.03050 1.92977 1.97214 1.81557 1.87279 1.82588 1.91267 2.13150 2.23874 2.06021 2.15150 2.07147 2.16832 2.23989 1.87484 2.09258 2.07363 2.11696 2.06919 2.08618 2.12780 2.11442 2.06673 2.10204 2.10873 2.07909 2.09536 2.12777 2.06847 2.08694 2.06935 2.12352 2.09032 2.11540 2.09344 2.07435 1.94896 1.93992 1.94001 1.88244 1.88290 1.86622 -2.46747 -0.40217 1.63765 1.52471 -2.69318 -0.65336 -0.22529 2.94871 1.79645 -1.31273 -2.37249 0.80152 2.44444 0.31773 -1.61088 0.38449 -1.74222 2.61236 -1.69300 2.46348 0.53487 0.02819 -3.09025 3.14043 0.02199 3.10167 -0.03443 -0.00496 -3.14106 0.61982 -2.50579 2.81202 -0.31359 -1.50846 1.64911 -2.93920 0.18555 0.17742 -2.98102 -0.02457 3.12245 -3.13838 0.00865 -0.00868 3.13963 3.12768 -0.00719 -3.13920 0.00521 0.00792 -3.13086 0.00596 -3.13457 3.14067 0.00013 0.00208 -3.14147 -3.13270 0.00694 0.01027 -3.13240 -3.13689 0.00362 -0.00341 3.13991 3.13534 -0.00452 0.00249 -3.14130 -3.13714 0.00226 -0.00188 3.13800 -3.14132 -0.00144 -0.00281 2.10021 -2.10648 3.13656 -1.04360 1.03290 0.00001 -0.00010 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00006 0.00001 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00010 -0.00042 -0.00005 -0.00005 0.00003 0.00008 0.00004 -0.00002 -0.00006 0.00007 -0.00010 0.00022 0.00032 -0.00004 0.00015 -0.00013 -0.00001 -0.00010 0.00001 0.00001 0.00001 0.00010 0.00000 0.00013 0.00002 -0.00022 0.00010 0.00001 -0.00001 -0.00003 0.00000 0.00029 0.00027 0.00025 -0.00009 -0.00023 0.00019 0.00012 0.00001 -0.00002 0.00011 -0.00017 0.00006 0.00008 0.00025 0.00027 0.00006 -0.00037 -0.00035 -0.00010 -0.00005 0.00015 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00005 -0.00009 -0.00004 0.00013 0.00006 0.00013 -0.00019 0.00004 0.00003 -0.00007 0.00002 0.00008 -0.00010 0.00002 0.00002 -0.00004 0.00000 -0.00019 0.00019 0.00001 -0.00012 0.00011 -0.00007 -0.00006 -0.00004 0.00005 0.00004 0.00009 -0.00045 -0.00013 -0.00023 -0.00136 -0.00104 -0.00115 -0.00001 -0.00004 -0.00002 -0.00005 -0.00007 -0.00011 0.00055 0.00015 0.00066 0.00080 0.00039 0.00090 0.00074 0.00033 0.00084 -0.00012 -0.00001 -0.00009 0.00002 -0.00007 -0.00009 -0.00011 -0.00012 -0.00030 -0.00050 -0.00002 -0.00022 -0.00054 -0.00074 0.00000 0.00021 -0.00012 0.00009 0.00009 0.00012 0.00022 0.00025 0.00010 -0.00006 0.00011 -0.00004 0.00000 -0.00006 -0.00002 -0.00008 0.00001 -0.00009 0.00016 0.00007 0.00009 0.00005 -0.00006 -0.00010 -0.00010 0.00000 -0.00013 -0.00003 0.00003 0.00003 0.00009 0.00009 -0.00008 -0.00035 -0.00004 -0.00031 0.00002 0.00002 0.00029 0.00028 0.00517 0.00514 0.00519 0.00490 0.00487 0.00492 0.00004 -0.00015 -0.00007 -0.00005 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00005 -0.00003 0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00001 0.00007 -0.00002 -0.00001 0.00005 -0.00001 0.00002 0.00032 0.00022 0.00038 -0.00007 0.00008 0.00004 -0.00010 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00007 0.00001 0.00011 -0.00005 -0.00001 -0.00017 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00007 -0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00004 0.00014 0.00003 0.00006 -0.00021 -0.00007 -0.00015 -0.00016 -0.00029 -0.00123 -0.00124 -0.00137 -0.00054 -0.00053 -0.00066 -0.00065 -0.00054 -0.00054 0.00058 0.00056 0.00077 0.00057 0.00056 0.00077 0.00059 0.00057 0.00079 0.00029 0.00010 0.00028 0.00009 0.00007 -0.00004 0.00008 -0.00002 -0.00037 -0.00047 -0.00031 -0.00041 -0.00041 -0.00051 -0.00001 0.00009 0.00019 0.00030 -0.00018 -0.00013 -0.00041 -0.00035 -0.00016 0.00011 -0.00006 0.00021 0.00009 0.00003 -0.00002 -0.00007 0.00008 0.00023 -0.00020 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-0.00055 -0.00058 -0.00068 -0.00070 -0.00062 -0.00064 0.00113 0.00071 0.00143 0.00137 0.00095 0.00167 0.00133 0.00091 0.00163 0.00017 0.00009 0.00019 0.00011 0.00000 -0.00012 -0.00003 -0.00015 -0.00067 -0.00097 -0.00034 -0.00064 -0.00095 -0.00125 -0.00001 0.00031 0.00008 0.00039 -0.00009 -0.00001 -0.00019 -0.00010 -0.00007 0.00005 0.00005 0.00016 0.00008 -0.00003 -0.00004 -0.00016 0.00008 0.00014 -0.00003 0.00002 -0.00013 0.00008 -0.00001 0.00020 -0.00001 -0.00006 -0.00009 -0.00015 -0.00013 -0.00026 -0.00001 -0.00014 -0.00004 0.00005 -0.00025 -0.00017 0.00017 0.00030 0.00009 0.00022 0.00463 0.00481 0.00488 0.00472 0.00489 0.00496 2.38562 2.76263 1.94103 1.93172 2.87851 2.95209 2.09066 2.08919 2.65825 2.70303 2.93309 2.11542 2.79318 2.70055 2.74444 2.70895 2.72460 2.70608 2.63208 2.06861 2.07177 2.63574 2.07071 2.64866 2.07342 2.71631 2.86709 2.07271 2.08443 2.09100 2.09093 1.95965 2.01493 1.97083 1.81681 1.93770 1.97140 1.88293 1.97341 1.88033 1.94157 2.24286 2.09831 2.03065 1.93003 1.97252 1.81558 1.87241 1.82537 1.91260 2.13143 2.23889 2.06017 2.15155 2.07145 2.16839 2.23994 1.87473 2.09249 2.07360 2.11707 2.06925 2.08629 2.12763 2.11447 2.06673 2.10199 2.10873 2.07916 2.09529 2.12780 2.06850 2.08688 2.06933 2.12332 2.09053 2.11543 2.09333 2.07443 1.94893 1.94000 1.94000 1.88255 1.88273 1.86624 -2.46807 -0.40246 1.63712 1.52212 -2.69546 -0.65588 -0.22585 2.94814 1.79577 -1.31343 -2.37311 0.80088 2.44557 0.31844 -1.60945 0.38586 -1.74127 2.61402 -1.69167 2.46439 0.53650 0.02836 -3.09016 3.14062 0.02210 3.10167 -0.03455 -0.00498 -3.14120 0.61915 -2.50676 2.81168 -0.31423 -1.50942 1.64786 -2.93921 0.18585 0.17749 -2.98063 -0.02466 3.12245 -3.13857 0.00854 -0.00874 3.13968 3.12773 -0.00703 -3.13911 0.00518 0.00788 -3.13101 0.00605 -3.13443 3.14063 0.00016 0.00195 -3.14138 -3.13271 0.00714 0.01026 -3.13247 -3.13698 0.00347 -0.00354 3.13965 3.13533 -0.00466 0.00245 -3.14125 -3.13739 0.00210 -0.00171 3.13830 -3.14123 -0.00122 0.00182 2.10501 -2.10160 3.14128 -1.03871 1.03786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.009703 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790692e-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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 8 5 23 24 4 5 17 18 6 7 8 19 8 10 9 12 11 13 11 20 21 15 22 14 25 15 16 26 27 28 29 1.2624 1.4622 1.0272 1.0223 1.5232 1.5621 1.1063 1.1056 1.4067 1.4303 1.5522 1.1193 1.4779 1.4291 1.4522 1.4336 1.4418 1.4321 1.3928 1.0947 1.0963 1.3947 1.0958 1.4016 1.0972 1.4375 1.5172 1.0968 1.103 1.1065 1.1065 -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 = 0.0001|-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 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 5 23 4 4 4 5 5 17 3 3 6 2 2 2 3 3 8 4 4 8 4 4 9 1 1 5 7 7 11 6 6 11 9 9 10 7 7 15 9 9 14 13 13 15 12 12 14 14 14 14 27 27 28 2 2 2 3 3 3 3 3 3 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 16 16 16 23 24 24 5 17 18 17 18 18 6 7 7 3 8 19 8 19 19 8 10 10 9 12 12 5 6 6 11 13 13 11 20 20 10 21 21 15 22 22 14 25 25 15 16 16 14 26 26 27 28 29 28 29 29 112.2449 115.419 112.884 104.1045 111.0308 112.9395 107.8827 113.0663 107.7344 111.2406 128.5147 120.2193 116.339 110.5679 112.9953 104.0246 107.3032 104.6153 109.588 122.1258 128.2706 118.0411 123.2716 118.6865 124.2358 128.3364 107.4204 119.8958 118.8103 121.2927 118.5561 119.5293 121.9138 121.1471 118.415 120.4379 120.8212 119.1233 120.0552 121.9121 118.5148 119.573 118.5648 121.6688 119.7663 121.2035 119.9452 118.8513 111.667 111.1494 111.1541 107.8556 107.8821 106.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 7 7 3 3 6 6 2 2 3 3 19 19 4 4 10 10 4 4 8 8 4 4 12 12 4 4 9 9 7 7 13 13 7 7 11 11 6 6 20 20 7 7 22 22 9 9 25 25 13 13 16 16 13 13 13 15 15 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 3 8 19 3 8 19 6 7 6 7 6 7 2 8 19 2 8 19 2 8 19 8 10 8 10 9 12 9 12 1 6 1 6 1 6 1 5 1 5 11 20 11 20 11 13 11 13 15 22 15 22 10 21 10 21 14 25 14 25 9 21 9 21 14 26 14 26 15 16 15 16 12 26 12 26 27 28 29 27 28 -141.3754 -23.0426 93.8303 87.3595 -154.3077 -37.4347 -12.9084 168.9489 102.9289 -75.2139 -135.9336 45.9236 140.0562 18.2046 -92.2963 22.0295 -99.822 149.677 -97.0015 141.147 30.646 1.6149 -177.0585 179.9333 1.2599 177.7126 -1.9726 -0.284 -179.9693 35.513 -143.5713 161.1167 -17.9676 -86.4286 94.4871 -168.4038 10.6311 10.1652 -170.7999 -1.4079 178.9034 -179.8159 0.4954 -0.4971 179.8878 179.2029 -0.4122 -179.8628 0.2984 0.454 -179.3849 0.3417 -179.5977 179.947 0.0076 0.119 -179.9928 -179.4906 0.3977 0.5884 -179.4734 -179.7307 0.2075 -0.1955 179.9038 179.6418 -0.2589 0.1424 -179.9832 -179.7447 0.1297 -0.1074 179.7944 -179.9843 -0.0825 -0.1612 120.333 -120.6924 179.7118 -59.794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921230 0.000000 3.603477 2.494627 0.000000 3.476701 3.547549 1.502971 0.000000 2.445858 1.453150 1.541462 2.401944 0.000000 2.362612 3.523933 2.398428 1.392434 2.415859 0.000000 4.735688 4.874590 2.611353 1.400917 3.775663 2.419929 0.000000 1.217936 2.421393 2.418632 2.315086 1.510843 1.455815 3.643634 0.000000 5.083023 5.884141 3.860534 2.417692 4.761038 2.764254 1.420836 4.204663 0.000000 2.988025 4.801289 3.718192 2.438875 3.760207 1.379687 2.851029 2.549229 2.448204 0.000000 4.360406 5.837230 4.272617 2.784667 4.738470 2.369702 2.455397 3.768187 1.413739 1.394079 0.000000 5.944193 5.521518 3.095633 2.468985 4.540586 3.729077 1.408328 4.779151 2.438545 4.258878 3.733366 0.000000 6.478511 7.194908 5.042068 3.700125 6.089536 4.168185 2.435519 5.606764 1.403937 3.730017 2.450261 2.788450 0.000000 7.392426 7.631991 5.296984 4.212545 6.575932 5.030996 2.812261 6.388505 2.434905 4.883019 3.729075 2.413205 1.395078 0.000000 7.164968 6.901485 4.489619 3.735928 5.918569 4.856069 2.437155 6.043620 2.812936 5.094312 4.226659 1.394758 2.413685 1.391067 0.000000 8.840607 9.108442 6.763668 5.704219 8.064771 6.484494 4.304027 7.863738 3.797474 6.212528 4.949724 3.779385 2.500032 1.491767 2.496790 0.000000 4.183552 2.550412 1.096426 2.136598 2.202376 3.066078 2.975224 3.080994 4.252433 4.312308 4.773411 3.202926 5.325750 5.445417 4.540858 6.863786 0.000000 4.403138 3.149870 1.095105 2.163283 2.179366 3.196584 2.937895 3.243435 4.269056 4.449096 4.861105 3.061968 5.307690 5.365898 4.406597 6.775775 1.782254 0.000000 2.847538 2.107550 2.179201 3.030664 1.096246 3.039099 4.322517 2.128765 5.297656 4.298421 5.271560 5.014783 6.595518 7.052551 6.370662 8.522423 3.010168 2.318561 0.000000 2.836348 5.198226 4.554019 3.423766 4.282530 2.158594 3.935060 2.858735 3.431907 1.084033 2.159363 5.342884 4.607362 5.846621 6.150962 7.107378 5.152685 5.318676 4.758182 0.000000 5.087966 6.830677 5.359316 3.873346 5.759012 3.354480 3.442895 4.673163 2.174740 2.139384 1.088697 4.610493 2.692748 4.083498 4.864409 5.064176 5.842022 5.937842 6.264777 2.467500 0.000000 6.109636 5.167775 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13245 0.85922 0.97347 0.83953 1.21752 1.20985 0.97535 0.30603 0.32028 0.34198 1.15942 0.83094 0.84672 0.80859 0.95252 0.95395 1.15393 0.20312 0.17128 0.47453 1.17419 0.81413 0.72316 0.63656 0.86379 0.90681 0.94034 0.08361 0.16292 0.23304 1.17435 0.81359 0.75802 0.41040 0.94038 0.92254 0.73859 -0.09268 -0.00044 0.20133 1.17426 0.81402 0.73029 0.58675 0.85510 0.88795 0.89276 0.08102 0.10526 0.14353 1.17425 0.81370 0.75597 0.41530 0.92796 0.94161 0.79531 -0.05329 -0.16598 0.23561 1.17423 0.81369 0.75284 0.42965 0.93809 0.92810 0.79762 -0.10488 -0.18158 0.20226 1.17453 0.81362 0.79630 0.27772 0.91259 0.91513 0.68525 0.12417 0.12238 0.16010 1.17429 0.81371 0.76072 0.38231 0.94306 0.93098 0.76736 -0.13219 -0.28368 0.19686 1.17432 0.81395 0.75174 0.54562 0.94040 0.95379 0.74678 0.15141 0.14550 0.21967 1.17434 0.81395 0.75055 0.56666 0.93349 0.93369 0.76222 0.14768 0.14371 0.24950 1.17434 0.81393 0.75212 0.55009 0.93550 0.94132 0.75318 0.07597 0.15512 0.24578 1.17431 0.81387 0.74726 0.58638 0.92752 0.93968 0.77470 0.17036 0.23853 0.24819 1.17437 0.81396 0.76052 0.35366 0.91907 0.93387 0.74991 -0.12765 -0.26967 0.20310 1.17434 0.81398 0.75108 0.54540 0.93452 0.93678 0.76647 0.14107 0.14247 0.24465 1.17414 0.81428 0.72538 0.71788 0.88329 0.94191 0.93275 0.14746 0.24625 0.23197 0.51010 0.22716 0.51652 0.25875 0.52029 0.23090 0.51636 0.20328 0.51958 0.23509 0.52129 0.23316 0.50661 0.20976 0.51098 0.22644 0.51965 0.22764 0.52030 0.23573 0.51344 0.25755 0.51406 0.26064 0.51125 0.24717 3.5352 2.9294 -1.4977 4.8293 -89.1950 -82.6695 -98.1399 -12.6587 6.5456 -2.3477 0.8065 7.3320 -8.1385 -12.6587 6.5456 -2.3477 50.1536 -3.9088 -3.7487 1.3448 52.3134 -18.3639 -1.5346 -4.9775 -1.4340 5.6882 -4000.1742 -929.6585 -147.2444 -205.5897 67.8040 -17.7170 -1.0991 20.1959 -2.9226 -817.3820 -773.2738 -213.3659 -22.5000 -0.4522 19.8880 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 0 198.15589999999992 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888661 0.000000 3.654365 2.570051 0.000000 3.574263 3.679017 1.523235 0.000000 2.491574 1.462220 1.562115 2.433138 0.000000 2.468338 3.641581 2.419029 1.406723 2.442774 0.000000 4.869806 5.052097 2.660755 1.430344 3.832220 2.459710 0.000000 1.262445 2.478326 2.454523 2.357365 1.552188 1.477933 3.712654 0.000000 5.246737 6.094137 3.935650 2.471375 4.840328 2.821828 1.452193 4.287020 0.000000 3.154421 4.980204 3.781902 2.481771 3.837814 1.429070 2.886821 2.615885 2.469053 0.000000 4.523078 6.038247 4.350075 2.843280 4.818758 2.425949 2.504957 3.839773 1.441797 1.392845 0.000000 6.091775 5.715210 3.165639 2.520102 4.616409 3.792466 1.433585 4.873153 2.482473 4.319423 3.802797 0.000000 6.672096 7.435603 5.138416 3.776130 6.190988 4.253830 2.482748 5.716758 1.432056 3.779041 2.504886 2.830479 0.000000 7.590708 7.888305 5.412011 4.303459 6.692386 5.127886 2.873966 6.514352 2.477328 4.946124 3.794997 2.467588 1.401562 0.000000 7.317551 7.103789 4.559311 3.785659 5.992064 4.918464 2.459527 6.134880 2.846298 5.144639 4.288043 1.394715 2.440788 1.437489 0.000000 9.072884 9.390988 6.898611 5.820555 8.203838 6.613405 4.390826 8.018739 3.875171 6.310843 5.053541 3.845376 2.549294 1.517160 2.556096 0.000000 4.082245 2.602553 1.106299 2.180286 2.173807 3.048872 3.103286 3.017685 4.382922 4.342786 4.860125 3.403169 5.501198 5.673312 4.745551 7.116269 0.000000 4.556798 3.172970 1.105575 2.203473 2.239596 3.277861 2.965974 3.363324 4.345639 4.570259 4.974190 3.060122 5.385868 5.436740 4.407442 6.857918 1.786426 0.000000 2.932211 2.160929 2.175564 2.930306 1.119285 2.930120 4.218906 2.130457 5.191511 4.218224 5.168726 4.949840 6.503543 6.986517 6.287431 8.473348 3.030985 2.393055 0.000000 2.974502 5.338154 4.602497 3.460585 4.338394 2.186900 3.980926 2.891481 3.473145 1.094653 2.179519 5.413825 4.681006 5.929843 6.218006 7.230265 5.144418 5.441356 4.676511 0.000000 5.282560 7.052206 5.445581 3.939421 5.856087 3.430160 3.487709 4.765950 2.187477 2.165439 1.096326 4.667702 2.719720 4.117937 4.908583 5.138436 5.933979 6.059149 6.174017 2.526981 0.000000 6.215303 5.317349 2.832254 2.761919 4.369460 4.159537 2.187448 4.966085 3.474870 4.970648 4.687077 1.095765 3.926211 3.459790 2.162583 4.718114 2.945417 2.470370 4.690121 6.045057 5.629908 0.000000 2.419987 1.027209 3.378799 4.229142 2.080976 3.857150 5.638027 2.493128 6.513662 5.042950 6.238680 6.460723 7.903526 8.494254 7.830632 10.005433 3.412945 4.099763 2.707940 5.193278 7.176961 6.172275 0.000000 3.769385 1.022273 3.069622 4.376298 2.113376 4.500146 5.695171 3.371529 6.840787 5.874585 6.889366 6.188793 8.140760 8.481442 7.580168 9.965700 3.101791 3.355684 2.422978 6.261350 7.925585 5.643367 1.707890 0.000000 7.186136 8.265456 6.085803 4.648762 7.014013 4.879501 3.471981 6.356823 2.180546 4.106095 2.717975 3.927657 1.097189 2.164738 3.439919 2.760232 6.463968 6.396555 7.312476 4.828112 2.470883 5.023388 8.645727 9.020891 0.000000 8.246307 7.750621 5.220311 4.678347 6.719993 5.901749 3.453107 7.034076 3.943072 6.218666 5.384820 2.162288 3.428787 2.188840 1.096828 2.743202 5.312323 4.905565 6.988176 7.298566 5.986244 2.491022 8.548399 8.127955 4.339408 0.000000 9.336368 9.960181 7.539044 6.318931 8.738881 6.915847 4.921013 8.371684 4.095972 6.386683 5.037029 4.646081 2.665523 2.180394 3.482160 1.103012 7.798394 7.597461 9.008006 7.197420 4.883374 5.608845 10.493965 10.601727 2.413107 3.817255 0.000000 9.633722 9.828715 7.282417 6.300205 8.599874 7.167180 4.891806 8.534473 4.520273 6.946896 5.731928 4.192180 3.281107 2.176601 2.871154 1.106528 7.581613 7.082599 8.748173 7.884297 5.854525 4.947611 10.501480 10.322252 3.531376 2.794480 1.785919 0.000000 9.601033 9.738851 7.272254 6.301948 8.657080 7.171105 4.892992 8.537665 4.521914 6.945978 5.731022 4.189178 3.283137 2.176611 2.867058 1.106463 7.329079 7.245459 9.024985 7.881296 5.851842 4.941101 10.374031 10.303827 3.533670 2.786195 1.786168 1.778082 0.000000 1.3808418 0.3013239 0.2497317 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6830 LenP2D= 23087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.04D-04 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.095368374508 -670.138939200446 -0.043570825938 -670.284962748478 -0.146023548031 -667.910939085787 2.374023662691 -670.095299851789 -2.184360766003 -670.356053967034 -0.260754115245 -670.373936726126 -0.017882759092 -670.376302384373 -0.002365658247 -670.376671175092 -0.000368790719 -670.376681502571 -0.000010327479 -670.376682494360 -0.000000991790 -670.376629659845 0.000052834515 -670.376629869915 -0.000000210070 -670.376629826731 0.000000043183 -670.376629936212 -0.000000109480 -670.376629940959 -0.000000004747 -670.376629941082 -0.000000000123 -670.376629941132 -0.000000000050 -670.376629941129 0.000000000003 -670.376629941 19 6.682188174835e+02 -3.595543054137e+03 1.239434897099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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. 1.39085273e+00 1.15250438e+00 -5.89255064e-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 8 7 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 -0.057520943 -0.038455048 0.004739262 -0.010549942 0.010314679 0.007184623 -0.000120294 0.000728402 -0.007799677 -0.006603337 -0.000929687 0.000450343 0.005153069 0.008952164 0.006070462 -0.008505729 0.031032724 -0.003006136 0.000003918 0.010925608 -0.000813485 0.033980506 0.011938667 -0.006667894 0.004318671 -0.010834298 0.001279724 0.024161993 -0.027399480 0.002393695 -0.014677584 -0.017968279 0.000447945 0.010941225 0.014405679 0.000103178 0.011635454 0.001549806 0.000303934 0.013294076 -0.022664219 -0.000785998 -0.020739071 0.022002972 -0.001082041 0.007711620 -0.000304156 -0.003593573 -0.003746299 0.004346534 0.004980362 0.003979390 0.006731583 -0.002976493 0.001940267 -0.001124701 -0.015289869 -0.005965040 -0.004262655 0.000286546 0.005349609 -0.003161596 0.000198393 -0.004985420 0.003881464 -0.000339184 -0.009471933 -0.010292577 0.004669228 0.001188654 0.012149360 0.004003396 0.001620773 -0.004874180 -0.000171863 0.004810432 0.004174351 -0.000365674 0.003352313 -0.005551612 -0.000093160 0.003584364 0.005136139 -0.000322948 0.005859259 -0.000447643 0.006196902 0.057520943 0.012270141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.396864094832 -670.396941614757 -0.000077519925 -670.396944891091 -0.000003276334 -670.396943864446 0.000001026645 -670.396945239161 -0.000001374715 -670.396945352866 -0.000000113705 -670.396945380894 -0.000000028028 -670.396945383469 -0.000000002575 -670.396945383527 -0.000000000058 -670.396945383531 -0.000000000004 -670.396945384 10 6.670131657877e+02 -3.557868548269e+03 1.221315085307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752581 -13.971128 -9.980852 -9.938398 -9.929638 -9.929173 -9.928648 -9.925739 -9.917791 -9.915543 -9.915357 -9.914697 -9.914465 -9.912685 -9.906220 -9.901774 -0.945521 -0.817006 -0.801473 -0.770955 -0.731438 -0.711264 -0.680797 -0.651279 -0.633467 -0.599123 -0.570602 -0.551303 -0.528256 -0.497278 -0.460548 -0.459366 -0.451720 -0.431430 -0.423060 -0.403758 -0.393896 -0.389102 -0.383941 -0.376442 -0.361483 -0.356230 -0.352990 -0.350924 -0.344269 -0.332250 -0.326168 -0.320886 -0.309877 -0.295846 -0.285845 -0.257447 -0.227929 -0.203642 -0.201704 -0.177094 -0.093843 -0.072249 -0.022621 -0.014547 0.051476 0.074235 0.083582 0.088651 0.098440 0.103579 0.115133 0.119429 0.126022 0.134862 0.144451 0.148559 0.154343 0.158472 0.166581 0.171049 0.171831 0.184245 0.196672 0.198718 0.212180 0.218966 0.231278 0.238595 0.249585 0.252660 0.259482 0.263604 0.267891 0.277773 0.291400 0.299854 0.306583 0.308339 0.312542 0.325134 0.335282 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1.660904 1.558745 1.546046 1.567873 1.615257 1.538474 1.580889 1.651916 1.489336 1.468111 1.440613 1.451426 1.363554 1.225349 1.263794 1.279382 1.364005 1.357380 1.554656 1.339729 0.934632 1.325747 1.179725 1.539467 1.287565 1.334565 1.513986 1.482205 1.569171 1.281371 1.600114 1.465863 1.242188 1.215677 1.270956 1.330737 2.218040 1.663500 1.693641 1.437592 1.661616 1.472328 1.643138 1.306735 1.160486 1.080087 1.199661 1.219956 1.283812 1.493580 1.378026 1.178425 1.293724 1.211654 1.298428 1.285103 1.250606 0.924051 1.529458 1.046788 1.424242 1.407397 1.305030 1.728752 1.465370 1.481318 1.257983 1.548265 1.612294 1.575719 1.631318 1.329582 1.466925 1.414919 1.680962 1.700286 1.557924 1.622349 1.766774 1.831247 1.646321 1.937841 1.742917 1.874330 1.544673 1.776147 1.659199 1.849932 1.820945 2.093272 2.330451 2.176793 1.939860 2.163090 2.130774 1.684017 2.246743 1.724366 2.198426 2.023862 1.917886 1.910097 2.300258 2.119129 2.285811 2.085252 2.491309 2.342586 1.803699 2.435603 2.560936 3.198365 2.238859 2.130525 2.855024 2.550090 2.226396 2.429799 2.158118 2.399126 2.420811 2.270973 2.774959 2.625150 2.906452 2.947320 3.042242 2.922327 2.866459 2.961713 2.978518 2.877296 2.850727 2.840438 3.025064 2.528896 2.719401 2.746981 2.842421 2.722904 2.981001 2.882209 2.884718 2.711971 2.846028 2.917946 2.885511 3.150311 2.874172 2.894572 3.097525 5.171055 57.413163 57.410939 57.414422 57.406875 57.407323 57.407419 57.400799 57.402304 57.385892 57.394684 57.401911 57.396860 57.388679 57.388342 80.072871 105.843515 6.670131657877D+02 PT2583S 2017-08-30T18:34:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N 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 -0.175683 -0.555015 -0.538542 0.133933 -0.270938 0.159573 0.249976 0.018210 0.446572 -0.443200 -0.475796 -0.397368 -0.620800 0.488864 -0.450761 -0.815319 0.262736 0.224733 0.248806 0.280360 0.245325 0.245554 0.283626 0.262582 0.252711 0.243974 0.229008 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75258 -13.97113 -9.98085 -9.93840 -9.92964 -9.92917 -9.92865 -9.92574 -9.91779 -9.91554 -9.91536 -9.91470 -9.91446 -9.91268 -9.90622 -9.90177 -0.94552 -0.81701 -0.80147 -0.77096 -0.73144 -0.71126 -0.68080 -0.65128 -0.63347 -0.59912 -0.57060 -0.55130 -0.52826 -0.49728 -0.46055 -0.45937 -0.45172 -0.43143 -0.42306 -0.40376 -0.39390 -0.38910 -0.38394 -0.37644 -0.36148 -0.35623 -0.35299 -0.35092 -0.34427 -0.33225 -0.32617 -0.32089 -0.30988 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85915 0.97661 0.86125 1.16587 1.21838 0.98189 0.30033 0.35480 0.35663 1.15926 0.83123 0.82705 0.77917 0.97019 0.97371 1.14714 0.26023 0.20412 0.46054 1.17426 0.81413 0.72275 0.65116 0.85605 0.89337 0.93251 0.08047 0.15517 0.23580 1.17441 0.81364 0.75581 0.46035 0.92773 0.91553 0.72794 -0.08937 -0.02374 0.19617 1.17435 0.81408 0.72830 0.58052 0.83488 0.86326 0.89619 0.03936 0.10295 0.17610 1.17431 0.81378 0.75064 0.46242 0.90717 0.92712 0.79218 -0.07689 -0.18993 0.24409 1.17431 0.81375 0.74865 0.49259 0.91987 0.91360 0.78762 -0.10384 -0.19918 0.21509 1.17464 0.81370 0.78938 0.36041 0.89508 0.89402 0.67283 0.11604 0.15892 0.17063 1.17437 0.81378 0.75718 0.44305 0.92619 0.91520 0.75642 -0.12434 -0.29383 0.20533 1.17438 0.81400 0.75135 0.56399 0.93427 0.93541 0.74257 0.14134 0.14204 0.22650 1.17437 0.81399 0.75076 0.56864 0.92844 0.92429 0.76099 0.14613 0.14038 0.25164 1.17437 0.81396 0.75183 0.55821 0.92999 0.93300 0.75100 0.07947 0.15549 0.24600 1.17436 0.81390 0.74798 0.59179 0.91462 0.93514 0.76979 0.19332 0.24340 0.25777 1.17444 0.81401 0.75896 0.39354 0.90579 0.91851 0.74175 -0.12078 -0.25359 0.20631 1.17439 0.81402 0.75028 0.56471 0.92846 0.92258 0.76075 0.09072 0.11516 0.24888 1.17419 0.81431 0.72329 0.73415 0.87084 0.93736 0.92529 0.14757 0.25711 0.22581 0.50386 0.23243 0.51296 0.26662 0.50872 0.24970 0.51213 0.21752 0.51545 0.24191 0.51644 0.24222 0.49196 0.19790 0.50351 0.23070 0.51609 0.23702 0.51553 0.25060 0.51115 0.26107 0.50711 0.26022 0.50712 0.25980 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 O N 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 -0.207451 -0.612633 -0.515663 0.141547 -0.209998 0.195106 0.237541 -0.045633 0.426646 -0.425860 -0.459636 -0.393318 -0.642086 0.461065 -0.369951 -0.809924 0.263706 0.220414 0.241576 0.270349 0.242636 0.241343 0.310140 0.265782 0.246896 0.233870 0.227775 0.232677 0.233081 0.00000 1.52420972e+00 8.50587814e-01 -5.11759614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8742 2.1620 -1.3008 4.6233 -88.9583 -84.6900 -97.7988 -9.6197 5.0291 -2.5380 1.5241 5.7924 -7.3164 -9.6197 5.0291 -2.5380 66.4945 -15.6355 -2.7015 9.4199 44.8741 -14.0082 -6.6255 -4.6801 -6.6495 8.9954 -4175.6141 -967.9931 -138.3596 -156.6527 40.7620 22.2581 -16.6845 11.0620 -6.5685 -871.5914 -793.5299 -220.3286 -33.1615 27.1483 30.6802 0 -670.3969454 9.34E-9 3.426E-5 1.1330958,4.3064918,-5.4395876,-7.1519806,3.7390473,-1.8869185 C01 [X(C14H13N1O1)] 1.5242097 0.8505878 -0.5117596 @ -0.000006836 -0.000001610 -0.000002443 0.000014646 -0.000063284 -0.000099447 0.000054625 0.000040820 -0.000060516 -0.000031292 -0.000044076 0.000022754 -0.000114772 0.000022681 0.000143849 0.000051778 0.000002165 0.000010720 -0.000004887 0.000087497 -0.000002118 -0.000059515 0.000048185 -0.000028779 0.000049711 -0.000072293 -0.000023256 0.000017762 0.000012236 -0.000008628 -0.000021858 0.000008302 -0.000007176 -0.000020761 -0.000022724 -0.000003084 -0.000026347 0.000012145 0.000010424 0.000000240 0.000029203 0.000020175 0.000012261 -0.000026374 0.000000844 -0.000005615 -0.000008985 -0.000025950 -0.000003774 -0.000004439 0.000022821 -0.000007643 0.000009850 0.000024049 0.000023348 -0.000022177 -0.000053765 0.000000077 -0.000007757 -0.000002407 -0.000001186 -0.000005270 -0.000002473 0.000000612 0.000005374 0.000007054 0.000020405 0.000021144 0.000017218 0.000039849 0.000022003 0.000028822 0.000003033 -0.000012706 -0.000006376 0.000000330 0.000000552 -0.000001361 0.000005502 -0.000018115 0.000008089 0.000003672 0.000003373 0.000005614 0.000006634 -0.000015721 0.000005347 198.15589999999992 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000156177 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-749.inp" -scrdir="/scratch/" chk=000156177-Freq.chk nprocshared=4 mem=3GB #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 000156177 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 0.000039 0.007030 0.001826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.736418e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.1433313775 186 436 186 56 56 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 29 29 29 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 0 198.15589999999992 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888661 0.000000 3.654365 2.570051 0.000000 3.574263 3.679017 1.523236 0.000000 2.491573 1.462220 1.562115 2.433138 0.000000 2.468338 3.641581 2.419029 1.406723 2.442774 0.000000 4.869806 5.052096 2.660754 1.430343 3.832219 2.459710 0.000000 1.262445 2.478326 2.454523 2.357364 1.552187 1.477932 3.712654 0.000000 5.246737 6.094137 3.935650 2.471374 4.840328 2.821829 1.452193 4.287020 0.000000 3.154421 4.980204 3.781902 2.481771 3.837814 1.429069 2.886821 2.615885 2.469053 0.000000 4.523078 6.038247 4.350075 2.843279 4.818758 2.425949 2.504958 3.839772 1.441796 1.392845 0.000000 6.091775 5.715211 3.165639 2.520103 4.616410 3.792466 1.433585 4.873153 2.482473 4.319423 3.802797 0.000000 6.672096 7.435603 5.138416 3.776130 6.190988 4.253830 2.482749 5.716758 1.432057 3.779041 2.504886 2.830479 0.000000 7.590708 7.888305 5.412011 4.303458 6.692385 5.127886 2.873966 6.514351 2.477328 4.946124 3.794998 2.467587 1.401563 0.000000 7.317551 7.103789 4.559312 3.785659 5.992065 4.918465 2.459527 6.134880 2.846299 5.144639 4.288043 1.394715 2.440789 1.437489 0.000000 9.072884 9.390988 6.898611 5.820555 8.203839 6.613406 4.390827 8.018739 3.875172 6.310843 5.053541 3.845376 2.549294 1.517160 2.556096 0.000000 4.082245 2.602554 1.106299 2.180286 2.173807 3.048872 3.103285 3.017685 4.382922 4.342786 4.860124 3.403169 5.501198 5.673311 4.745551 7.116269 0.000000 4.556798 3.172970 1.105575 2.203473 2.239597 3.277861 2.965974 3.363324 4.345639 4.570259 4.974190 3.060122 5.385868 5.436740 4.407442 6.857918 1.786426 0.000000 2.932210 2.160928 2.175564 2.930306 1.119285 2.930120 4.218906 2.130457 5.191511 4.218223 5.168726 4.949841 6.503543 6.986517 6.287432 8.473348 3.030985 2.393055 0.000000 2.974502 5.338154 4.602497 3.460584 4.338394 2.186899 3.980926 2.891481 3.473145 1.094653 2.179519 5.413825 4.681006 5.929843 6.218007 7.230265 5.144418 5.441356 4.676511 0.000000 5.282560 7.052206 5.445581 3.939421 5.856087 3.430161 3.487710 4.765950 2.187477 2.165440 1.096326 4.667702 2.719720 4.117937 4.908583 5.138436 5.933979 6.059150 6.174017 2.526981 0.000000 6.215304 5.317349 2.832254 2.761919 4.369461 4.159538 2.187448 4.966085 3.474871 4.970648 4.687077 1.095766 3.926212 3.459790 2.162583 4.718114 2.945417 2.470370 4.690121 6.045057 5.629909 0.000000 2.419987 1.027209 3.378798 4.229142 2.080976 3.857150 5.638026 2.493128 6.513662 5.042949 6.238679 6.460723 7.903526 8.494254 7.830632 10.005433 3.412945 4.099763 2.707939 5.193278 7.176961 6.172275 0.000000 3.769385 1.022273 3.069621 4.376299 2.113376 4.500146 5.695171 3.371530 6.840787 5.874585 6.889366 6.188793 8.140761 8.481442 7.580168 9.965700 3.101791 3.355684 2.422978 6.261350 7.925585 5.643367 1.707890 0.000000 7.186137 8.265457 6.085804 4.648762 7.014013 4.879502 3.471982 6.356823 2.180547 4.106096 2.717976 3.927657 1.097189 2.164738 3.439920 2.760233 6.463968 6.396555 7.312476 4.828112 2.470883 5.023389 8.645727 9.020892 0.000000 8.246308 7.750621 5.220311 4.678347 6.719993 5.901750 3.453108 7.034076 3.943073 6.218666 5.384820 2.162288 3.428788 2.188840 1.096828 2.743202 5.312322 4.905565 6.988176 7.298566 5.986244 2.491022 8.548399 8.127955 4.339409 0.000000 9.336369 9.960181 7.539044 6.318931 8.738881 6.915848 4.921014 8.371684 4.095973 6.386684 5.037029 4.646081 2.665523 2.180395 3.482161 1.103013 7.798394 7.597461 9.008007 7.197420 4.883374 5.608846 10.493965 10.601727 2.413107 3.817256 0.000000 9.633722 9.828715 7.282417 6.300204 8.599873 7.167180 4.891806 8.534473 4.520273 6.946896 5.731928 4.192179 3.281106 2.176600 2.871154 1.106527 7.581613 7.082598 8.748173 7.884297 5.854525 4.947611 10.501479 10.322251 3.531375 2.794480 1.785919 0.000000 9.601034 9.738852 7.272254 6.301948 8.657080 7.171106 4.892993 8.537665 4.521915 6.945978 5.731022 4.189178 3.283137 2.176611 2.867058 1.106464 7.329079 7.245459 9.024985 7.881296 5.851842 4.941101 10.374031 10.303828 3.533670 2.786196 1.786168 1.778081 0.000000 C14H13NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,15,11,12,10,13,3,14,9,7,6,4,5,8,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29O1NCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s4;s1s5s6;s7;s6;s9s10;s7;s9;s13;s12s14;s14;s3;s3;s5;s10;s11;s12;s2;s2;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3808418 0.3013239 0.2497316 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= 7503 NPrTT= 38601 LenC2= 6830 LenP2D= 23087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.04D-04 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.133668746220 -670.221527970507 -0.087859224287 -670.277855720403 -0.056327749896 -669.704360892494 0.573494827909 -670.345968966698 -0.641608074204 -670.391549211009 -0.045580244311 -670.396587330500 -0.005038119491 -670.396959329532 -0.000371999032 -670.397020259703 -0.000060930171 -670.397032945653 -0.000012685950 -670.396906618846 0.000126326807 -670.396906194903 0.000000423944 -670.396906943899 -0.000000748996 -670.396907026473 -0.000000082574 -670.396907065845 -0.000000039372 -670.396907067747 -0.000000001902 -670.396907067903 -0.000000000157 -670.396907067923 -0.000000000020 -670.396907068 18 6.670133252604e+02 -3.557868881689e+03 1.221315317983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 7.86D+02 1.65D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 1.98D+02 2.33D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 9.20D-01 8.64D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 2.85D-04 1.37D-03. 62 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 3.11D-08 1.40D-05. 7 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 2.53D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 1.46D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.152 -15.178 166.992 0.342 -1.601 76.964 531.044 -76.782 371.827 3.299 -6.254 124.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1610S 2017-08-30T18:41:17.000+02:00 -18.75258 -13.97113 -9.98085 -9.93840 -9.92963 -9.92917 -9.92864 -9.92574 -9.91779 -9.91554 -9.91535 -9.91469 -9.91446 -9.91268 -9.90622 -9.90177 -0.94552 -0.81700 -0.80147 -0.77095 -0.73144 -0.71126 -0.68079 -0.65128 -0.63347 -0.59912 -0.57060 -0.55130 -0.52825 -0.49727 -0.46054 -0.45936 -0.45172 -0.43143 -0.42306 -0.40376 -0.39389 -0.38910 -0.38394 -0.37644 -0.36148 -0.35623 -0.35299 -0.35092 -0.34427 -0.33225 -0.32617 -0.32088 -0.30988 -0.29584 -0.28584 -0.25744 -0.22793 -0.20364 -0.20170 -0.17709 -0.09384 -0.07225 -0.02262 -0.01454 0.05148 0.07424 0.08358 0.08866 0.09844 0.10358 0.11513 0.11943 0.12603 0.13486 0.14445 0.14856 0.15434 0.15847 0.16658 0.17106 0.17184 0.18425 0.19667 0.19872 0.21218 0.21897 0.23128 0.23861 0.24959 0.25267 0.25948 0.26361 0.26789 0.27777 0.29141 0.29985 0.30659 0.30834 0.31255 0.32514 0.33529 0.34455 0.34797 0.35915 0.36194 0.36779 0.36926 0.37421 0.37722 0.38392 0.38826 0.40281 0.40926 0.41724 0.43146 0.43644 0.44720 0.45476 0.47117 0.48122 0.48525 0.50240 0.50685 0.51497 0.51668 0.54019 0.54737 0.55312 0.56260 0.58622 0.60362 0.62363 0.63049 0.65546 0.66262 0.68270 0.69341 0.73232 0.74696 0.78764 0.80021 0.81227 0.82501 0.84085 0.87742 0.88993 0.89530 0.93857 0.94732 0.97130 0.97669 0.98878 0.99676 1.00632 1.01995 1.03213 1.03984 1.05726 1.08415 1.09798 1.11307 1.14012 1.15943 1.18113 1.21253 1.23284 1.25854 1.29733 1.33481 1.36253 1.41426 1.43442 1.52516 1.68448 22.27339 22.46674 22.53512 22.56393 22.58826 22.59406 22.61921 22.64380 22.67830 22.69279 22.71796 22.75626 22.77164 22.81585 31.48757 41.55163 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 O N 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 -0.207477 -0.612649 -0.515670 0.141495 -0.210028 0.195227 0.237544 -0.045603 0.426714 -0.425947 -0.459665 -0.393319 -0.642158 0.461117 -0.369874 -0.809956 0.263715 0.220410 0.241578 0.270349 0.242636 0.241350 0.310144 0.265786 0.246893 0.233860 0.227767 0.232678 0.233083 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 O N C C C C C C C C C C C C C C -0.207477 -0.036719 -0.031545 0.141495 0.031550 0.195227 0.237544 -0.045603 0.426714 -0.155599 -0.217029 -0.151969 -0.395266 0.461117 -0.136014 -0.116427 0.00000 1.49407517e+00 -9.02352435e-01 5.12125186e-01 2.71151841e+02 -1.51775018e+01 1.66992121e+02 3.41611715e-01 -1.60075714e+00 7.69636667e+01 -8.1769 -7.0652 -0.0007 0.0005 0.0007 7.4020 54.6299 72.6782 86.6444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6181 72.6772 86.6423 118.6800 150.7225 174.4247 231.6076 243.8957 260.9007 291.7935 298.6170 312.9985 405.9143 413.8460 438.6405 481.8021 514.5293 534.7517 547.6215 560.6582 578.7852 626.7658 640.1541 659.7499 716.0413 741.8450 779.0253 806.2799 821.4127 843.0867 858.5928 911.1050 921.0560 947.3861 973.4361 978.9648 988.1045 1002.6365 1005.0898 1049.0636 1058.4835 1117.9845 1144.7362 1151.9705 1162.8960 1175.0598 1187.6100 1240.0950 1251.6606 1265.9737 1274.7763 1295.7786 1341.6331 1358.5740 1393.0465 1397.4795 1418.7605 1431.6965 1451.5573 1466.3420 1468.0275 1476.8686 1521.3471 1586.0246 1598.8201 1610.2683 1637.2845 1653.2837 2863.7607 2976.1764 2994.1895 3050.8501 3053.2113 3088.3224 3118.3232 3121.9246 3129.1013 3147.6359 3160.4124 3450.7985 3588.4894 3.8256 3.1836 1.2542 3.1329 4.0180 4.0313 2.5816 1.2555 4.2354 3.9234 4.2213 4.6230 2.9979 3.0880 3.5623 5.2188 3.3789 3.3218 4.7434 4.1122 4.1231 1.6285 3.5336 3.4029 6.1160 3.1182 3.6725 2.5291 1.5670 1.6726 3.7395 1.5787 2.8496 2.4172 1.3498 3.6532 1.4680 1.7880 2.2330 1.5781 3.1371 1.3343 1.2013 1.3463 1.7884 1.5476 1.4912 1.7194 2.0080 2.5938 2.0505 1.6447 1.7503 2.4900 3.0112 1.3013 3.8122 8.0118 1.2444 1.5288 1.0458 1.6041 3.8198 8.0743 5.7802 3.1261 4.2851 1.7387 1.0799 1.0375 1.0597 1.1027 1.0973 1.0988 1.0916 1.0870 1.0884 1.0970 1.0967 1.0471 1.0959 0.0067 0.0099 0.0055 0.0260 0.0538 0.0723 0.0816 0.0440 0.1699 0.1968 0.2218 0.2668 0.2910 0.3116 0.4038 0.7138 0.5270 0.5597 0.8381 0.7616 0.8138 0.3769 0.8532 0.8727 1.8475 1.0111 1.3132 0.9687 0.6229 0.7005 1.6242 0.7721 1.4243 1.2783 0.7536 2.0628 0.8445 1.0590 1.3291 1.0233 2.0708 0.9826 0.9275 1.0526 1.4250 1.2590 1.2392 1.5578 1.8535 2.4493 1.9633 1.6270 1.8563 2.7078 3.4429 1.4973 4.5211 9.6757 1.5448 1.9368 1.3279 2.0615 5.2090 11.9667 8.7055 4.7759 6.7680 2.8001 5.2182 5.4143 5.5973 6.0474 6.0267 6.1744 6.2540 6.2422 6.2788 6.4038 6.4540 7.3465 8.3147 0.5870 1.3214 1.5164 1.1377 1.2347 2.0921 9.6640 18.8357 5.5295 2.1508 9.2042 2.7846 2.2392 4.6032 13.3541 3.3811 10.7460 3.3196 1.0447 2.3950 18.7476 174.8370 10.4873 36.1354 4.8305 7.1799 1.1838 10.2064 7.0661 50.2370 10.9208 19.0373 0.8688 4.2517 1.0597 42.3581 5.1963 4.2340 12.0726 13.7705 26.0496 0.3323 2.0126 2.1421 11.6860 0.7782 3.3690 0.0760 27.0220 13.6238 31.3073 43.9927 4.5177 12.6978 7.1900 13.7038 10.6376 5.9984 22.9510 32.5162 13.9365 23.2868 6.9695 8.3267 95.0740 398.9724 10.0580 45.8322 50.5063 36.9310 16.2688 12.9012 19.0052 16.6809 14.4722 10.2599 10.8685 20.0583 11.5774 5.8316 7.8660 8 7 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 -0.01 -0.01 0.05 -0.09 -0.01 0.26 -0.01 0.01 -0.15 0.00 0.00 -0.14 0.04 0.00 0.05 0.01 0.00 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