Gaussian 09 GINC-KIMIK2071 CBGUSER 000271176 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.12809999999985 0 1 AuxInfo=1/0/N:11,14,15,16,17,9,10,13,18,12,8,6,7,1,2,3,4,5/E:(2,3)(4,5)(6,7)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:32OOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s2s8;s8;s3s6;s12;s13;s13;s14;s15;s7s16s17;s9;s9;s10;s10;s11;s11;s11;s6;s1;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12996.inp" -scrdir="/scratch/" chk=000271176.chk nprocshared=4 mem=3GB #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 000271176 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 9 27 10 28 12 7 7 8 12 26 18 9 10 11 19 20 21 22 23 24 25 13 14 15 16 29 17 30 18 31 18 32 1.4308 0.9789 1.4287 0.9751 1.2168 1.2189 1.2192 1.4997 1.3953 1.0161 1.4856 1.5554 1.5538 1.5285 1.1071 1.1063 1.1048 1.1097 1.0965 1.0987 1.1007 1.5086 1.4004 1.4008 1.3965 1.0927 1.396 1.0916 1.4021 1.0966 1.4025 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 12 4 4 5 6 6 6 9 9 10 1 1 1 8 8 19 2 2 2 8 8 21 8 8 8 23 23 24 3 3 6 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 7 7 16 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 12 26 26 5 18 18 9 10 11 10 11 11 8 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 6 13 13 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 110.1884 111.2859 122.8398 117.0684 119.9731 125.1978 117.4292 117.3726 109.1504 108.3842 110.3247 108.5283 109.6198 110.7892 110.6026 110.6157 103.2354 111.4616 111.4001 109.2321 112.4791 110.3587 102.5427 112.1988 110.4472 108.3255 111.6758 111.3028 111.8337 106.2485 107.5522 107.9593 122.9492 123.0506 113.979 118.9311 120.0264 121.0079 119.6927 120.2434 120.0565 119.6922 120.4164 119.8835 119.0213 120.9957 119.9824 119.0277 121.0451 119.9271 119.2531 119.1933 121.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 12 12 12 26 26 26 8 8 26 26 4 4 5 5 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 3 3 6 6 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 8 8 8 8 8 8 12 12 12 12 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 19 20 8 21 22 9 10 11 9 10 11 3 13 3 13 16 17 16 17 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 7 17 7 17 7 16 7 16 -76.1914 47.7979 164.5426 -66.007 60.1272 175.3487 63.159 -178.8136 -57.3501 -120.8078 -2.7804 118.6831 -5.8274 175.8031 178.2505 -0.1191 -0.1889 -179.928 -179.9698 0.2911 68.781 -54.7213 -177.0121 -49.1559 -172.6582 65.051 -170.2789 66.2188 -56.072 74.4888 -50.6455 -171.6137 -167.0883 67.7774 -53.1908 -46.6884 -171.8227 67.2092 176.8531 -64.5816 56.2663 56.6258 175.1912 -63.961 -63.1224 55.443 176.2908 -65.0627 112.8175 113.305 -68.8149 178.5097 -0.5008 0.6511 -178.3594 -178.2979 0.6794 -0.4626 178.5147 -0.1811 -179.9277 178.8313 -0.9153 -0.1896 179.6955 -179.1724 0.7127 179.7903 -0.477 -0.4605 179.2722 -179.6036 0.6636 0.51 -179.2229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8053 LenP2D= 26331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.08D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00130 0.00299 0.00393 0.00445 0.00558 0.00568 0.00700 0.01221 0.01598 0.01677 0.01937 0.02061 0.02089 0.02092 0.02106 0.02107 0.02128 0.02144 0.04644 0.04800 0.04873 0.04939 0.05491 0.05502 0.05689 0.05866 0.05908 0.06275 0.09042 0.11542 0.12024 0.13912 0.14197 0.14714 0.14969 0.15631 0.15765 0.15803 0.15942 0.15998 0.16024 0.16058 0.16160 0.16804 0.17031 0.20853 0.21504 0.21953 0.22406 0.22711 0.23530 0.23710 0.23790 0.25007 0.25044 0.25707 0.27150 0.27697 0.29341 0.30128 0.31013 0.32175 0.32760 0.33010 0.33071 0.33285 0.33748 0.33853 0.34080 0.34108 0.34118 0.34504 0.34637 0.36929 0.40070 0.41727 0.41845 0.42318 0.44899 0.45251 0.45535 0.45777 0.47058 0.49318 0.51762 0.52758 0.69744 0.91521 0.95819 RFO step: Lambda=-1.74398648D-08. 1 2 3 0.00056200 0.00000101 0.00000000 0.00000152 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.77838 1.86820 2.77499 1.87365 2.40341 2.43773 2.43901 2.83313 2.62357 1.93594 2.81117 2.94546 2.93414 2.91854 2.08993 2.08627 2.10021 2.08196 2.08906 2.08385 2.07982 2.86217 2.68164 2.68441 2.65755 2.06789 2.66133 2.07024 2.66868 2.06530 2.66648 2.06540 1.90659 1.90738 2.18108 2.01747 2.03712 2.16910 2.05707 2.05701 1.91373 1.85149 1.94718 1.90760 1.91269 1.93010 1.95423 1.95004 1.84344 1.90539 1.90249 1.90655 1.98347 1.94297 1.82573 1.91184 1.90548 1.89032 1.90743 1.92980 1.93765 1.87756 1.90051 1.90967 2.15356 2.10616 2.02341 2.04367 2.15403 2.08516 2.10700 2.06171 2.11440 2.10435 2.10727 2.07084 2.06800 2.12896 2.08623 2.06889 2.12878 2.08548 2.07718 2.07325 2.13271 -1.58542 0.55813 2.62927 -0.86234 1.30631 -2.93910 1.16305 -3.06217 -0.95917 -1.64014 0.41783 2.52082 0.00819 -3.12217 2.80797 -0.32240 -0.00441 -3.13649 3.13883 0.00675 0.93192 -1.23676 2.96506 -1.09077 3.02374 0.94237 3.07472 0.90604 -1.17533 1.17180 -1.01357 -3.08083 -3.04935 1.04847 -1.01879 -0.94223 -3.12760 1.08832 3.08488 -1.13476 0.98824 0.96206 3.02560 -1.13459 -1.14202 0.92152 3.04452 -0.35036 2.76361 2.78033 -0.38888 3.13735 0.00830 0.02224 -3.10681 -3.13277 -0.03274 -0.01942 3.08061 -0.00735 3.13630 3.12132 -0.01821 0.00187 3.13440 -3.09901 0.03351 3.14062 -0.01083 -0.00298 3.12876 -3.13788 0.01354 0.01255 -3.11921 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 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 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00012 0.00007 0.00009 0.00013 0.00016 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00022 -0.00004 -0.00021 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00008 0.00003 -0.00008 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00338 0.00354 0.00339 -0.00041 -0.00038 -0.00035 -0.00003 -0.00001 -0.00001 -0.00131 -0.00129 -0.00130 -0.00051 -0.00049 0.00078 0.00080 -0.00002 -0.00001 -0.00002 -0.00001 -0.00026 -0.00038 -0.00039 -0.00030 -0.00042 -0.00043 -0.00030 -0.00041 -0.00043 0.00004 0.00003 0.00008 0.00006 0.00005 0.00010 0.00007 0.00005 0.00010 0.00007 0.00009 0.00005 0.00009 0.00011 0.00007 0.00009 0.00011 0.00006 0.00018 0.00017 0.00015 0.00015 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00012 -0.00003 0.00005 -0.00006 0.00013 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00007 0.00003 0.00000 -0.00007 0.00001 -0.00003 -0.00016 0.00006 0.00010 0.00001 0.00003 0.00004 -0.00005 0.00002 -0.00005 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00008 -0.00011 -0.00008 -0.00001 0.00008 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00046 0.00054 0.00043 0.00022 0.00030 0.00029 0.00030 0.00032 0.00026 -0.00013 -0.00011 -0.00017 -0.00012 -0.00015 0.00028 0.00025 -0.00002 -0.00005 0.00002 -0.00002 0.00027 0.00025 0.00015 0.00028 0.00026 0.00015 0.00036 0.00033 0.00023 0.00026 0.00016 0.00018 0.00026 0.00017 0.00019 0.00023 0.00014 0.00016 0.00076 0.00076 0.00066 0.00072 0.00071 0.00061 0.00073 0.00073 0.00063 -0.00006 0.00016 -0.00003 0.00019 0.00011 0.00010 -0.00010 -0.00011 -0.00016 -0.00018 0.00006 0.00004 0.00009 0.00004 0.00010 0.00006 -0.00002 0.00003 0.00000 0.00005 -0.00008 -0.00004 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00009 -0.00002 -0.00003 -0.00001 0.00002 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00024 0.00004 0.00013 0.00007 0.00028 0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00008 0.00023 -0.00006 -0.00037 0.00009 0.00009 0.00001 0.00001 0.00005 0.00003 0.00005 -0.00013 -0.00002 -0.00001 0.00006 0.00002 -0.00001 0.00009 -0.00016 -0.00013 0.00002 0.00011 -0.00004 0.00005 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00384 0.00407 0.00383 -0.00019 -0.00008 -0.00006 0.00027 0.00031 0.00024 -0.00144 -0.00140 -0.00147 -0.00064 -0.00064 0.00106 0.00105 -0.00003 -0.00006 0.00000 -0.00003 0.00001 -0.00013 -0.00025 -0.00002 -0.00016 -0.00028 0.00006 -0.00008 -0.00020 0.00030 0.00019 0.00026 0.00033 0.00022 0.00029 0.00030 0.00019 0.00026 0.00083 0.00085 0.00071 0.00080 0.00082 0.00068 0.00082 0.00083 0.00069 0.00011 0.00033 0.00012 0.00033 0.00014 0.00011 -0.00007 -0.00010 -0.00019 -0.00023 0.00003 -0.00001 0.00008 0.00003 0.00011 0.00006 0.00000 0.00003 0.00004 0.00007 -0.00009 -0.00005 -0.00003 0.00000 0.00005 0.00002 0.00002 -0.00001 2.77837 1.86823 2.77495 1.87362 2.40344 2.43773 2.43901 2.83321 2.62355 1.93591 2.81116 2.94548 2.93420 2.91853 2.08992 2.08624 2.10018 2.08197 2.08905 2.08387 2.07983 2.86215 2.68165 2.68446 2.65756 2.06789 2.66130 2.07023 2.66867 2.06532 2.66649 2.06541 1.90635 1.90743 2.18122 2.01754 2.03740 2.16916 2.05705 2.05697 1.91373 1.85150 1.94721 1.90763 1.91269 1.93002 1.95446 1.94997 1.84307 1.90547 1.90259 1.90656 1.98348 1.94302 1.82577 1.91189 1.90535 1.89030 1.90742 1.92986 1.93767 1.87755 1.90061 1.90951 2.15343 2.10618 2.02352 2.04363 2.15409 2.08515 2.10700 2.06167 2.11445 2.10436 2.10728 2.07082 2.06801 2.12899 2.08618 2.06888 2.12880 2.08546 2.07719 2.07324 2.13272 -1.58158 0.56221 2.63309 -0.86253 1.30623 -2.93916 1.16332 -3.06185 -0.95893 -1.64158 0.41643 2.51935 0.00756 -3.12281 2.80903 -0.32134 -0.00445 -3.13656 3.13883 0.00672 0.93193 -1.23689 2.96481 -1.09079 3.02358 0.94209 3.07478 0.90596 -1.17553 1.17210 -1.01338 -3.08057 -3.04902 1.04869 -1.01850 -0.94193 -3.12742 1.08858 3.08572 -1.13391 0.98895 0.96286 3.02642 -1.13391 -1.14120 0.92235 3.04521 -0.35025 2.76394 2.78045 -0.38855 3.13749 0.00841 0.02217 -3.10691 -3.13296 -0.03297 -0.01939 3.08059 -0.00727 3.13633 3.12143 -0.01816 0.00187 3.13442 -3.09897 0.03358 3.14053 -0.01088 -0.00302 3.12875 -3.13783 0.01356 0.01257 -3.11922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.003989 0.000562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.002606e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 9 27 10 28 12 7 7 8 12 26 18 9 10 11 19 20 21 22 23 24 25 13 14 15 16 29 17 30 18 31 18 32 1.4703 0.9886 1.4685 0.9915 1.2718 1.29 1.2907 1.4992 1.3883 1.0245 1.4876 1.5587 1.5527 1.5444 1.1059 1.104 1.1114 1.1017 1.1055 1.1027 1.1006 1.5146 1.4191 1.4205 1.4063 1.0943 1.4083 1.0955 1.4122 1.0929 1.411 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 8 12 4 4 5 6 6 6 9 9 10 1 1 1 8 8 19 2 2 2 8 8 21 8 8 8 23 23 24 3 3 6 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 7 7 16 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 12 26 26 5 18 18 9 10 11 10 11 11 8 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 6 13 13 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 109.2396 109.285 124.9669 115.5926 116.7183 124.2805 117.8615 117.8579 109.6485 106.0823 111.565 109.2973 109.589 110.5865 111.9691 111.729 105.6215 109.1708 109.0048 109.2373 113.6447 111.3239 104.6068 109.5405 109.1762 108.3072 109.2874 110.5694 111.0192 107.5765 108.8913 109.416 123.3901 120.6739 115.9329 117.0936 123.417 119.4707 120.7224 118.1274 121.1462 120.5706 120.7376 118.6501 118.4878 121.9802 119.5319 118.5384 121.9702 119.4894 119.0136 118.7886 122.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 12 12 12 26 26 26 8 8 26 26 4 4 5 5 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 3 3 6 6 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 8 8 8 8 8 8 12 12 12 12 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 19 20 8 21 22 9 10 11 9 10 11 3 13 3 13 16 17 16 17 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 7 17 7 17 7 16 7 -90.8379 31.9786 150.6458 -49.4082 74.8462 -168.3979 66.6378 -175.4493 -54.9566 -93.973 23.9399 144.4325 0.4694 -178.8871 160.8846 -18.4719 -0.2529 -179.7078 179.8415 0.3866 53.395 -70.8609 169.8852 -62.4966 173.2475 53.9937 176.1683 51.9124 -67.3415 67.1392 -58.0735 -176.5187 -174.7146 60.0727 -58.3726 -53.9858 -179.1985 62.3562 176.7509 -65.017 56.622 55.1219 173.354 -65.007 -65.4331 52.799 174.4381 -20.0742 158.3433 159.3011 -22.2815 179.7571 0.4757 1.2743 -178.0071 -179.4946 -1.876 -1.1128 176.5057 -0.421 179.697 178.8385 -1.0436 0.1073 179.5876 -177.5603 1.92 179.944 -0.6205 -0.1709 179.2645 -179.7874 0.7759 0.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12809999999985 AuxInfo=1/0/N:11,14,15,16,17,9,10,13,18,12,8,6,7,1,2,3,4,5/E:(2,3)(4,5)(6,7)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:32OOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s2s8;s8;s3s6;s12;s13;s13;s14;s15;s7s16s17;s9;s9;s10;s10;s11;s11;s11;s6;s1;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217088 0.000000 3.917931 5.035779 0.000000 9.073862 9.562014 7.063714 0.000000 9.442311 8.955399 7.193548 2.164500 0.000000 2.988981 3.063336 2.296608 7.183465 7.041231 0.000000 8.664489 8.693907 6.491842 1.218856 1.219175 6.478829 0.000000 2.456160 2.480592 2.882617 8.673199 8.515046 1.499656 7.974096 0.000000 1.430835 3.800520 3.038177 9.164080 9.343591 2.489687 8.637169 1.555379 0.000000 2.810582 1.428730 4.379181 9.388751 9.106242 2.476540 8.656742 1.553844 2.523814 0.000000 3.779401 2.860115 3.040020 9.332411 8.965201 2.485515 8.534452 1.528535 2.520359 2.537094 0.000000 3.723462 4.355087 1.216805 6.415539 6.418804 1.395318 5.764242 2.542710 3.103487 3.814164 3.063414 0.000000 4.834900 5.212115 2.399732 4.937768 4.936365 2.435913 4.255987 3.861806 4.490870 4.875298 4.418704 1.508589 0.000000 5.191751 6.355302 3.099794 4.130950 4.725496 3.455902 3.769352 4.833164 5.112880 5.835434 5.563909 2.506152 1.400362 0.000000 5.887962 5.269031 3.424231 4.725799 4.128480 3.112570 3.768701 4.508730 5.469814 5.309847 4.840114 2.520481 1.400760 2.438067 0.000000 6.468878 7.365395 4.414351 2.735926 3.574610 4.660336 2.491761 6.105830 6.476021 6.985729 6.812472 3.792130 2.418371 1.396471 2.813773 0.000000 7.042965 6.448950 4.647562 3.574623 2.733933 4.411339 2.491330 5.851772 6.762720 6.552504 6.232598 3.801199 2.418269 2.813685 1.395962 2.447700 0.000000 7.275361 7.388847 5.031743 2.315361 2.314937 5.028853 1.485611 6.518648 7.175939 7.279213 7.079223 4.278645 2.770387 2.411634 2.411608 1.402143 1.402530 0.000000 2.094846 4.665856 2.359047 8.804210 9.113961 2.719691 8.340347 2.214688 1.107076 3.502331 2.838531 2.794428 4.190643 4.676783 5.306683 6.071694 6.570770 6.877147 0.000000 1.999016 4.064656 3.910091 10.266329 10.409970 3.462638 9.726532 2.213337 1.106316 2.822709 2.755124 4.115228 5.548907 6.203260 6.470432 7.573445 7.794809 8.259804 1.804556 0.000000 2.573972 2.088113 4.758260 9.068585 8.915558 2.683234 8.416652 2.220879 2.856401 1.104826 3.507350 4.040863 4.897188 5.673499 5.395435 6.746567 6.515281 7.099280 3.831031 3.299396 0.000000 3.017742 1.990337 5.066076 10.460399 10.209201 3.444448 9.747021 2.202442 2.711384 1.109741 2.853528 4.695787 5.877750 6.805733 6.364135 8.007059 7.634826 8.355396 3.774206 2.554552 1.795314 0.000000 4.028560 3.190571 3.906167 10.408003 10.060911 3.449868 9.625612 2.185583 2.751936 2.825872 1.096482 4.076912 5.481634 6.572748 5.936495 7.855161 7.328574 8.166269 3.176761 2.526979 3.869494 2.699921 0.000000 4.611855 2.500789 3.626856 9.305986 8.687416 2.790214 8.401514 2.182629 3.490770 2.760003 1.098719 3.425931 4.543823 5.832577 4.638694 6.955249 5.985107 7.003095 3.861537 3.758020 3.751677 3.187795 1.756027 0.000000 4.171808 3.884892 2.376393 9.025408 8.734975 2.733370 8.261973 2.190739 2.815756 3.509065 1.100676 2.770505 4.138126 5.225847 4.641070 6.484129 6.019887 6.803594 2.688126 3.144761 4.372437 3.870529 1.772479 1.778889 0.000000 3.400565 2.861979 3.192506 6.881530 6.631227 1.016096 6.140302 2.160611 3.232865 2.518041 3.214493 2.096661 2.564894 3.545521 2.962920 4.553743 4.116040 4.768748 3.618765 4.169883 2.437872 3.608613 4.144980 3.267653 3.622076 0.000000 0.978852 4.577710 3.647548 8.201170 8.692555 2.783045 7.858886 2.772878 1.993023 3.271216 4.171520 3.328640 4.224755 4.397015 5.358077 5.627467 6.410437 6.506574 2.301660 2.828295 2.869136 3.732081 4.627268 4.936935 4.433476 3.106527 0.000000 4.540360 0.975091 4.880968 8.768613 8.063672 2.806800 7.861341 2.734104 4.178014 2.000888 3.175958 4.030943 4.642642 5.814765 4.524020 6.707531 5.622347 6.607830 4.921428 4.651304 2.378471 2.838360 3.763700 2.668072 4.054336 2.370451 4.702951 0.000000 4.739200 6.649253 3.019935 4.802755 5.693384 3.644405 4.650991 4.834314 4.771589 5.907195 5.662389 2.706840 2.167154 1.092736 3.426345 2.161662 3.906214 3.406169 4.219168 5.834976 5.705051 6.778794 6.578209 6.122838 5.288848 3.895264 3.898724 6.242201 0.000000 6.013682 4.671090 3.591403 5.690952 4.796617 3.048172 4.647463 4.244145 5.430976 4.951318 4.327825 2.732796 2.168407 3.426423 1.091598 3.905238 2.158415 3.404014 5.384032 6.331430 5.205140 5.971031 5.402446 3.915709 4.215043 2.906605 5.643305 3.910574 4.326083 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2.438891 8.711828 1.552680 2.537681 0.000000 3.851463 2.969891 3.053963 9.509743 9.296218 2.516951 8.736277 1.544425 2.535521 2.546062 0.000000 3.585310 4.259984 1.271830 6.495329 6.522866 1.388331 5.805431 2.561422 3.173538 3.785485 3.110461 0.000000 4.595445 5.110316 2.424244 5.027491 5.025897 2.461830 4.292560 3.895959 4.523499 4.851123 4.521596 1.514594 0.000000 5.400862 6.494164 2.844501 4.182466 4.803428 3.710520 3.781709 5.033369 5.387154 6.138630 5.551161 2.503102 1.419064 0.000000 5.229134 4.935709 3.700104 4.804114 4.179486 2.942550 3.781243 4.426907 5.298796 4.977053 5.152496 2.584901 1.420529 2.452575 0.000000 6.565617 7.508695 4.241921 2.777023 3.653758 4.894167 2.499029 6.301906 6.699937 7.271380 6.864808 3.812316 2.455717 1.406318 2.836656 0.000000 6.426749 6.200418 4.862525 3.650124 2.771894 4.337876 2.495142 5.826852 6.630771 6.315471 6.545148 3.867904 2.456870 2.835136 1.408314 2.471597 0.000000 6.986471 7.358763 5.052375 2.381321 2.381837 5.118074 1.487605 6.608696 7.210306 7.320698 7.265093 4.318006 2.804965 2.422106 2.423454 1.412206 1.411039 0.000000 2.142129 4.690970 2.638329 9.116156 9.323276 2.828940 8.555680 2.187396 1.105941 3.494019 2.699075 3.005443 4.397635 5.021721 5.419323 6.388849 6.710261 7.097107 0.000000 2.062684 4.072292 4.182255 10.453346 10.358704 3.442747 9.751503 2.183811 1.104008 2.711057 2.823216 4.218627 5.599918 6.481021 6.319716 7.801530 7.669296 8.297475 1.801808 0.000000 2.647244 2.139741 4.808414 9.438312 8.724362 2.655310 8.463072 2.190966 2.770358 1.111382 3.507702 4.008494 4.864914 6.131834 4.868372 7.165603 6.112956 7.131305 3.805705 3.034643 0.000000 3.345285 2.046015 5.122992 10.733652 10.126374 3.402782 9.796593 2.179086 2.746768 1.101728 2.795889 4.675021 5.857524 7.095113 6.064230 8.281299 7.412045 8.393361 3.727060 2.456327 1.793933 0.000000 4.118935 3.356157 3.949253 10.580705 10.378468 3.463015 9.818608 2.176059 2.721785 2.823119 1.105483 4.127240 5.577717 6.570442 6.218551 7.909883 7.619052 8.342780 2.941306 2.558701 3.827316 2.622331 0.000000 4.684907 2.569636 3.595802 9.525329 9.125176 2.821140 8.673551 2.190430 3.501186 2.739265 1.102728 3.455904 4.664222 5.793015 5.058153 7.007377 6.408962 7.246955 3.752294 3.786929 3.766598 3.076966 1.781672 0.000000 4.163670 3.963959 2.361716 9.120165 9.150436 2.761276 8.466011 2.194519 2.827949 3.509512 1.100592 2.830136 4.258034 5.064519 5.127567 6.416648 6.467689 6.995409 2.540573 3.273812 4.355585 3.823405 1.794787 1.798391 0.000000 2.996886 2.929767 3.209049 7.204894 6.640788 1.024456 6.260000 2.150373 3.045794 2.487081 3.372367 2.062984 2.575816 3.900109 2.616410 4.887723 3.933778 4.873068 3.568125 3.937695 2.319315 3.555228 4.243231 3.541245 3.756578 0.000000 0.988610 4.956611 3.541372 8.245528 8.306998 2.873680 7.639230 2.942855 2.024085 3.681311 4.243656 3.217586 4.043410 4.669548 4.788953 5.790284 5.890505 6.296794 2.272428 2.848440 3.299647 4.189628 4.680274 5.065105 4.348280 2.960780 0.000000 4.576333 0.991492 4.629050 8.862516 7.922069 2.586003 7.783933 2.648866 4.115915 2.025131 3.116792 3.738911 4.382279 5.787825 4.070511 6.717016 5.297831 6.487095 4.816340 4.551162 2.506270 2.875345 3.778269 2.600951 3.937826 2.443050 4.954860 0.000000 5.349508 6.890772 2.489829 4.862918 5.785891 3.985908 4.678361 5.097922 5.223799 6.384753 5.482699 2.652623 2.162251 1.094280 3.432685 2.183368 3.928831 3.426785 4.650979 6.283873 6.456814 7.241304 6.422813 5.873411 4.829436 4.383225 4.585775 6.285708 0.000000 5.094614 4.047234 4.049248 5.766083 4.823446 2.678883 4.652152 4.037030 5.116722 4.291728 4.791985 2.833241 2.192913 3.451121 1.095523 3.931384 2.159393 3.412073 5.433135 6.041178 4.195432 5.388131 5.817422 4.558214 4.987647 2.172535 4.851120 3.142720 4.341824 0.000000 7.333973 8.554538 4.918376 2.432484 3.976045 5.858437 2.695248 7.212885 7.483721 8.260207 7.723447 4.693561 3.457470 2.190944 3.929163 1.092912 3.450441 2.170324 7.063656 8.580376 8.154792 9.242628 8.742765 7.919027 7.177742 5.906186 6.495406 7.780042 2.551214 5.023645 0.000000 7.118958 6.460362 5.838811 3.969155 2.423267 5.032588 2.688691 6.475813 7.377139 6.743907 7.219719 4.772796 3.459040 3.927603 2.192693 3.450317 1.092965 2.168860 7.569872 8.370948 6.483184 7.844270 8.277009 6.972029 7.256352 4.488725 6.655740 5.534327 5.021377 2.512705 4.333482 0.000000 0.9254500 0.1676730 0.1567026 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8029 LenP2D= 26206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -911.481524642709 -911.530996020337 -0.049471377628 -909.001194841892 2.529801178445 -911.720663913077 -2.719469071185 -911.850457263663 -0.129793350586 -911.721358790017 0.129098473646 -911.941547956596 -0.220189166579 -911.960709262553 -0.019161305957 -911.961437106230 -0.000727843677 -911.964181212895 -0.002744106665 -911.964255833841 -0.000074620946 -911.964266279320 -0.000010445479 -911.964419991711 -0.000153712391 -911.964357928456 0.000062063255 -911.964427239633 -0.000069311177 -911.964430849762 -0.000003610129 -911.964430902378 -0.000000052616 -911.964430934495 -0.000000032117 -911.964430959192 -0.000000024696 -911.964430960305 -0.000000001113 -911.964430960459 -0.000000000154 -911.964430960516 -0.000000000056 -911.964430961 22 9.089234084047e+02 -4.752593520377e+03 1.621990920378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70773724e-01 -3.24592093e-01 2.79707069e-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 8 8 8 8 8 7 7 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 0.003733462 0.003591504 0.025850386 0.006915772 -0.023220137 -0.009296433 0.017899633 0.056235473 -0.041412916 -0.049917908 0.067470070 0.048444695 -0.033872434 -0.083132368 -0.036270854 0.006965814 0.001100682 -0.003409732 0.069551633 0.012845043 -0.010128654 0.006567104 0.009228352 0.000726742 0.004124909 0.002380438 -0.009450114 0.008604538 0.008893099 0.002339747 -0.001445473 -0.002500877 -0.011834139 -0.014760130 -0.052939939 0.041796904 0.014586162 0.001673081 -0.000538727 -0.000905965 0.008150661 0.002128616 0.002255681 -0.006498343 -0.002157264 -0.009914307 0.008633860 0.007014672 -0.009650779 -0.011500125 -0.004237806 0.008073125 0.000949543 -0.001710067 0.001857568 -0.003100808 -0.004384014 -0.002487767 -0.003849454 -0.005750080 -0.000897550 0.005956745 0.002570822 -0.005707473 0.006745777 0.001065051 0.005895002 0.001079136 0.002222414 -0.001277449 -0.003471534 0.000464031 -0.000598031 0.001849352 0.001463655 -0.006692891 -0.002056569 0.003231399 -0.008637296 0.001352816 0.002430191 -0.012262620 -0.005018064 -0.000362021 0.000863187 0.000800325 0.000072046 0.001473391 -0.001340578 -0.001065641 0.000142520 -0.002352734 -0.000959812 -0.000481429 0.002045575 0.001146904 0.083132368 0.019709384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -911.990930644984 -911.991076271982 -0.000145626998 -911.991066494897 0.000009777085 -911.991078937720 -0.000012442823 -911.991178881697 -0.000099943977 -911.991140421543 0.000038460154 -911.991176699870 -0.000036278327 -911.991180307979 -0.000003608109 -911.991180306290 0.000000001689 -911.991180327922 -0.000000021632 -911.991180329242 -0.000000001320 -911.991180329351 -0.000000000109 -911.991180329328 0.000000000024 -911.991180329 13 9.078623196064e+02 -4.726881143881e+03 1.609823254383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85950 0.94536 0.90833 1.09582 1.28482 1.05614 0.31192 0.50237 0.35444 1.13237 0.85946 0.94899 0.90519 1.06073 1.13921 1.23237 0.27883 0.41599 0.44885 1.13252 0.85917 0.97125 0.87103 1.30432 1.03375 1.03797 0.43482 0.27026 0.35152 1.13277 0.85881 0.99256 0.93120 1.18762 1.05182 1.04404 0.35049 0.27914 0.36936 1.13277 0.85881 0.99230 0.93060 1.33089 0.91920 1.03395 0.42903 0.20855 0.36443 1.15922 0.83104 0.82116 0.76303 0.96119 1.04602 1.08453 0.14283 0.29387 0.36340 1.15967 0.83046 0.89541 0.64495 1.00259 0.94392 0.96112 0.17562 0.05109 0.30698 1.17446 0.81398 0.74109 0.44979 0.72578 0.89582 0.90929 0.01022 -0.01449 0.00483 1.17442 0.81416 0.74022 0.64586 0.92975 0.92742 0.72407 0.21385 0.16248 0.05921 1.17441 0.81413 0.74027 0.64071 0.95405 0.76311 0.86874 0.24517 0.07845 0.11549 1.17420 0.81429 0.72123 0.71390 0.92021 0.95035 0.85398 0.19243 0.23757 0.12824 1.17451 0.81400 0.78798 0.25808 0.90243 0.82479 0.76783 0.06296 0.09263 0.15057 1.17440 0.81383 0.75584 0.50085 0.90385 0.92181 0.76449 -0.06056 -0.26730 0.21999 1.17439 0.81399 0.75454 0.57992 0.91352 0.95551 0.73871 0.02701 0.16167 0.20783 1.17437 0.81401 0.74980 0.57264 0.92514 0.92713 0.76207 0.10918 0.06502 0.23784 1.17438 0.81402 0.75539 0.57257 0.94582 0.92713 0.74131 0.11863 0.09866 0.20828 1.17438 0.81403 0.75529 0.56257 0.91738 0.95177 0.74503 0.08980 0.14610 0.20918 1.17442 0.81398 0.77159 0.36003 0.77779 0.95377 0.83343 -0.06789 -0.21908 0.21217 0.51121 0.24438 0.51476 0.26185 0.51197 0.26717 0.51501 0.25771 0.50892 0.27770 0.50713 0.25901 0.50560 0.22326 0.49577 0.18445 0.48866 0.16037 0.48963 0.18184 0.50738 0.20585 0.51505 0.25038 0.50559 0.20189 0.50567 0.20330 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 O O O O O N N 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 -0.451050 -0.421990 -0.266617 -0.197813 -0.200541 -0.466284 0.028203 0.289230 -0.391453 -0.394531 -0.706406 0.164218 0.272804 -0.327086 -0.337213 -0.356207 -0.365534 0.389773 0.244411 0.223390 0.220861 0.227284 0.213377 0.233858 0.271142 0.319781 0.350974 0.328536 0.286770 0.234568 0.292517 0.291029 0.00000 1.03602920e+00 1.02063111e-01 1.79401124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6333 0.2594 0.4560 2.6851 -140.1403 -109.0847 -111.5490 1.5613 1.0270 1.8242 -19.8823 11.1733 8.7090 1.5613 1.0270 1.8242 172.7945 29.7602 -7.8171 -44.1393 63.4581 -34.7418 -36.2794 -2.6562 9.8550 -9.2227 -8120.3567 -1055.1202 -547.7932 92.9992 109.1220 98.9125 20.9643 -11.9987 14.0063 -1531.1624 -1332.4997 -259.5477 -39.6120 58.5861 -10.5406 0 -911.9911803 7.972E-9 1.367E-5 -14.7819943,8.30707,6.4749243,1.1607542,0.763574,1.3562663 C01 [X(C11H14N2O5)] 1.0360292 0.1020631 0.1794011 @ -0.000005509 0.000001052 0.000028601 -0.000012990 0.000013714 0.000004304 0.000015540 0.000009211 -0.000012197 0.000000862 0.000011297 -0.000005648 0.000004191 -0.000007639 -0.000000918 -0.000030500 0.000022480 0.000014457 0.000006942 0.000006061 0.000001701 0.000010876 0.000022330 -0.000007170 -0.000009350 0.000001932 -0.000046233 -0.000000394 -0.000041518 0.000014526 0.000022944 -0.000002605 0.000028912 -0.000026568 -0.000019794 0.000021110 0.000014871 0.000014222 -0.000022962 -0.000002365 0.000008022 -0.000000900 -0.000024255 -0.000022863 0.000014882 0.000011344 -0.000008861 -0.000004718 0.000028162 -0.000001129 -0.000004199 -0.000028096 0.000011618 0.000000225 0.000004928 -0.000003430 0.000005552 -0.000001961 0.000003644 0.000012647 0.000004539 0.000001778 -0.000007027 0.000000658 0.000011120 0.000003097 0.000000101 -0.000016248 0.000003423 -0.000008563 0.000001450 -0.000012332 -0.000006430 -0.000009291 -0.000010859 0.000019217 -0.000007633 -0.000009892 0.000008600 -0.000001046 -0.000010140 0.000009478 -0.000000759 0.000008013 0.000004887 -0.000002952 -0.000002850 -0.000000718 0.000003866 -0.000001502 -0.000006061 0.000001230 -0.000005071 -0.000004379 0.000000743 0.000003167 240.12809999999985 AuxInfo=1/0/N:11,14,15,16,17,9,10,13,18,12,8,6,7,1,2,3,4,5/E:(2,3)(4,5)(6,7)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:32OOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s2s8;s8;s3s6;s12;s13;s13;s14;s15;s7s16s17;s9;s9;s10;s10;s11;s11;s11;s6;s1;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271176 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:11,14,15,16,17,9,10,13,18,12,8,6,7,1,2,3,4,5/E:(2,3)(4,5)(6,7)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:32OOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s2s8;s8;s3s6;s12;s13;s13;s14;s15;s7s16s17;s9;s9;s10;s10;s11;s11;s11;s6;s1;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29536.inp" -scrdir="/scratch/" chk=000271176-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 000271176 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000100 0.000022 0.018246 0.005929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.541328e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.2043730968 208 488 208 67 67 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 32 32 32 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 0 240.12809999999985 AuxInfo=1/0/N:11,14,15,16,17,9,10,13,18,12,8,6,7,1,2,3,4,5/E:(2,3)(4,5)(6,7)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:32OOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s2s8;s8;s3s6;s12;s13;s13;s14;s15;s7s16s17;s9;s9;s10;s10;s11;s11;s11;s6;s1;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.396595 0.000000 3.919613 5.015043 0.000000 9.044149 9.739783 7.009620 0.000000 8.947666 8.846006 7.369628 2.281546 0.000000 2.895437 2.986136 2.342754 7.423851 7.094246 0.000000 8.357397 8.682705 6.507168 1.289994 1.290666 6.576330 0.000000 2.511124 2.529049 2.952202 8.894933 8.587310 1.499227 8.072262 0.000000 1.470256 3.869470 3.222035 9.351469 9.302083 2.499727 8.664493 1.558671 0.000000 3.005844 1.468462 4.426641 9.670644 9.025967 2.438892 8.711828 1.552679 2.537681 0.000000 3.851463 2.969891 3.053963 9.509744 9.296218 2.516952 8.736277 1.544425 2.535521 2.546062 0.000000 3.585310 4.259984 1.271830 6.495330 6.522867 1.388331 5.805432 2.561423 3.173538 3.785485 3.110461 0.000000 4.595445 5.110316 2.424244 5.027492 5.025898 2.461829 4.292560 3.895959 4.523499 4.851123 4.521596 1.514594 0.000000 5.400862 6.494165 2.844501 4.182466 4.803428 3.710519 3.781709 5.033369 5.387154 6.138630 5.551161 2.503103 1.419064 0.000000 5.229134 4.935710 3.700105 4.804114 4.179486 2.942550 3.781242 4.426908 5.298796 4.977053 5.152497 2.584901 1.420529 2.452574 0.000000 6.565617 7.508695 4.241921 2.777024 3.653758 4.894166 2.499029 6.301906 6.699937 7.271380 6.864808 3.812316 2.455717 1.406317 2.836656 0.000000 6.426749 6.200418 4.862524 3.650125 2.771895 4.337875 2.495142 5.826851 6.630771 6.315470 6.545147 3.867904 2.456869 2.835136 1.408313 2.471598 0.000000 6.986471 7.358764 5.052376 2.381321 2.381837 5.118074 1.487604 6.608697 7.210307 7.320698 7.265094 4.318007 2.804965 2.422106 2.423454 1.412206 1.411040 0.000000 2.142129 4.690970 2.638328 9.116156 9.323276 2.828940 8.555680 2.187396 1.105941 3.494019 2.699075 3.005443 4.397634 5.021721 5.419323 6.388848 6.710260 7.097107 0.000000 2.062684 4.072292 4.182255 10.453346 10.358703 3.442747 9.751503 2.183811 1.104008 2.711057 2.823216 4.218626 5.599917 6.481021 6.319716 7.801529 7.669295 8.297475 1.801808 0.000000 2.647244 2.139742 4.808414 9.438313 8.724363 2.655311 8.463072 2.190965 2.770358 1.111383 3.507702 4.008494 4.864914 6.131834 4.868372 7.165602 6.112956 7.131305 3.805704 3.034642 0.000000 3.345285 2.046015 5.122992 10.733653 10.126374 3.402782 9.796592 2.179085 2.746768 1.101727 2.795889 4.675021 5.857523 7.095113 6.064230 8.281299 7.412044 8.393361 3.727060 2.456327 1.793933 0.000000 4.118935 3.356158 3.949253 10.580705 10.378468 3.463015 9.818608 2.176059 2.721785 2.823119 1.105483 4.127240 5.577716 6.570442 6.218551 7.909883 7.619051 8.342781 2.941305 2.558701 3.827317 2.622332 0.000000 4.684907 2.569636 3.595802 9.525330 9.125176 2.821140 8.673550 2.190431 3.501186 2.739265 1.102729 3.455903 4.664221 5.793015 5.058152 7.007376 6.408961 7.246955 3.752294 3.786929 3.766598 3.076967 1.781672 0.000000 4.163670 3.963959 2.361715 9.120165 9.150436 2.761275 8.466011 2.194519 2.827949 3.509511 1.100592 2.830135 4.258034 5.064519 5.127566 6.416648 6.467687 6.995409 2.540573 3.273812 4.355585 3.823405 1.794786 1.798390 0.000000 2.996885 2.929768 3.209049 7.204895 6.640789 1.024456 6.260000 2.150373 3.045794 2.487081 3.372367 2.062984 2.575815 3.900109 2.616410 4.887723 3.933778 4.873069 3.568124 3.937694 2.319314 3.555227 4.243231 3.541244 3.756577 0.000000 0.988610 4.956611 3.541371 8.245528 8.306998 2.873681 7.639229 2.942854 2.024086 3.681311 4.243655 3.217585 4.043409 4.669547 4.788953 5.790283 5.890504 6.296794 2.272427 2.848440 3.299647 4.189628 4.680274 5.065105 4.348280 2.960780 0.000000 4.576333 0.991492 4.629051 8.862516 7.922069 2.586003 7.783933 2.648866 4.115915 2.025131 3.116793 3.738911 4.382279 5.787826 4.070511 6.717017 5.297831 6.487096 4.816340 4.551162 2.506270 2.875345 3.778269 2.600951 3.937826 2.443050 4.954860 0.000000 5.349508 6.890772 2.489828 4.862918 5.785891 3.985907 4.678361 5.097922 5.223799 6.384752 5.482699 2.652623 2.162250 1.094280 3.432684 2.183368 3.928831 3.426785 4.650979 6.283873 6.456814 7.241304 6.422812 5.873411 4.829435 4.383225 4.585775 6.285708 0.000000 5.094614 4.047235 4.049249 5.766083 4.823446 2.678883 4.652152 4.037030 5.116723 4.291729 4.791985 2.833241 2.192912 3.451120 1.095523 3.931383 2.159392 3.412073 5.433135 6.041178 4.195433 5.388131 5.817422 4.558214 4.987647 2.172536 4.851120 3.142720 4.341824 0.000000 7.333973 8.554539 4.918376 2.432484 3.976045 5.858436 2.695248 7.212886 7.483721 8.260207 7.723447 4.693561 3.457470 2.190944 3.929162 1.092912 3.450440 2.170324 7.063655 8.580376 8.154792 9.242628 8.742764 7.919026 7.177741 5.906186 6.495405 7.780042 2.551215 5.023644 0.000000 7.118958 6.460363 5.838812 3.969155 2.423267 5.032588 2.688690 6.475814 7.377139 6.743907 7.219720 4.772797 3.459040 3.927603 2.192694 3.450317 1.092965 2.168860 7.569871 8.370948 6.483185 7.844269 8.277009 6.972029 7.256351 4.488726 6.655740 5.534328 5.021377 2.512705 4.333482 0.000000 C11H14N2O5 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 0 240.12809999999985 AuxInfo=1/0/N:11,14,15,16,17,9,10,13,18,12,8,6,7,1,2,3,4,5/E:(2,3)(4,5)(6,7)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,16.1,17.1,18.1/rA:32OOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s2s8;s8;s3s6;s12;s13;s13;s14;s15;s7s16s17;s9;s9;s10;s10;s11;s11;s11;s6;s1;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9254500 0.1676730 0.1567026 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= 9316 NPrTT= 48006 LenC2= 8029 LenP2D= 26206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -911.494198749582 -911.532204452319 -0.038005702736 -909.228438433124 2.303766019195 -911.722817584376 -2.494379151252 -911.845824448319 -0.123006863942 -911.746636338519 0.099188109800 -911.913781563197 -0.167145224679 -911.952562288092 -0.038780724894 -911.982607899291 -0.030045611199 -911.990651235470 -0.008043336179 -911.991012848321 -0.000361612852 -911.991056084639 -0.000043236318 -911.991056477139 -0.000000392500 -911.991163992595 -0.000107515456 -911.991062811434 0.000101181161 -911.991169019310 -0.000106207875 -911.991174821024 -0.000005801714 -911.991175984380 -0.000001163356 -911.991176085491 -0.000000101111 -911.991176102918 -0.000000017427 -911.991176104433 -0.000000001515 -911.991176104577 -0.000000000144 -911.991176104652 -0.000000000075 -911.991176105 23 9.078623431853e+02 -4.726881143002e+03 1.609823250615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 4.91D+02 1.39D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 5.51D+02 5.35D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 1.16D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 1.00D-03 4.21D-03. 73 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 1.34D-07 3.19D-05. 12 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 1.57D-11 7.23D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 4.99D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.632 1.504 149.922 9.106 8.553 91.544 389.548 -6.295 382.027 21.137 40.432 149.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932.900S 2018-03-16T06:24:45.000+01:00 -18.81520 -18.81502 -18.77879 -18.77648 -18.76397 -14.22566 -14.05917 -10.03492 -9.99640 -9.97465 -9.96689 -9.96172 -9.96095 -9.96075 -9.95960 -9.95667 -9.95099 -9.89569 -1.12461 -0.97725 -0.96956 -0.94777 -0.94318 -0.87409 -0.83781 -0.76833 -0.73935 -0.72729 -0.67285 -0.63989 -0.62844 -0.60141 -0.59679 -0.55863 -0.53941 -0.52470 -0.49921 -0.48330 -0.47755 -0.47343 -0.46290 -0.44496 -0.44195 -0.43702 -0.42633 -0.42269 -0.40440 -0.39836 -0.38517 -0.38345 -0.37394 -0.35981 -0.35342 -0.34767 -0.34588 -0.33458 -0.29601 -0.29310 -0.28476 -0.27744 -0.27449 -0.27076 -0.25738 -0.25280 -0.24255 -0.23502 -0.22691 -0.15626 -0.09555 -0.08514 -0.02325 0.00109 0.01490 0.04192 0.06164 0.06468 0.07828 0.08137 0.09305 0.09778 0.10469 0.11924 0.12156 0.12620 0.13117 0.13321 0.13646 0.14519 0.15290 0.16858 0.17227 0.17390 0.18748 0.19025 0.19788 0.20463 0.21144 0.21933 0.22654 0.24028 0.25395 0.26128 0.26823 0.27057 0.28851 0.29637 0.29865 0.30226 0.30364 0.31751 0.32087 0.32590 0.33540 0.34646 0.35508 0.35609 0.35982 0.36418 0.37761 0.38007 0.38236 0.39921 0.40331 0.41524 0.43008 0.43608 0.45488 0.47266 0.47517 0.48687 0.50127 0.51769 0.52930 0.53249 0.54396 0.56946 0.57990 0.59038 0.59835 0.62824 0.63606 0.64635 0.66002 0.66116 0.67223 0.70348 0.71337 0.72818 0.73916 0.76732 0.78918 0.79689 0.80889 0.82001 0.84680 0.84951 0.86197 0.87407 0.88280 0.90177 0.91143 0.93769 0.94641 0.96456 0.97674 1.01129 1.01359 1.03046 1.03768 1.05245 1.08330 1.09390 1.13252 1.13497 1.15468 1.17008 1.19886 1.21535 1.22923 1.24158 1.25247 1.32526 1.35749 1.42785 1.46944 1.53085 1.62507 1.66348 1.71436 1.72977 22.23578 22.45646 22.46628 22.52924 22.54749 22.57399 22.60319 22.62173 22.63268 22.67685 22.73363 31.32639 31.49316 41.43418 41.46563 41.47727 41.53914 41.55065 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 O O O O O N N 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 -0.451051 -0.421987 -0.266619 -0.197815 -0.200542 -0.466308 0.028197 0.289325 -0.391511 -0.394549 -0.706454 0.164229 0.272844 -0.327094 -0.337273 -0.356213 -0.365534 0.389788 0.244420 0.223398 0.220861 0.227290 0.213384 0.233863 0.271146 0.319785 0.350974 0.328534 0.286778 0.234586 0.292516 0.291031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N C C C C C C C C C C C -0.100077 -0.093453 -0.266619 -0.197815 -0.200542 -0.146522 0.028197 0.289325 0.076307 0.053603 0.011939 0.164229 0.272844 -0.040316 -0.102687 -0.063697 -0.074503 0.389788 0.00000 -1.03231672e+00 -1.05344768e-01 1.97783336e-01 2.33631754e+02 1.50371546e+00 1.49921577e+02 9.10610405e+00 8.55257503e+00 9.15439663e+01 -6.1901 -0.5387 -0.0009 -0.0008 -0.0005 10.4988 26.0656 31.9556 51.4948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5108 31.9464 51.4774 62.9377 73.6530 86.7476 113.6747 133.5713 166.6777 179.6008 185.6982 203.0203 205.0844 239.6048 254.0129 268.9795 286.1201 340.3202 361.1444 370.9443 408.7566 446.3724 449.6128 474.2741 497.3380 518.7881 572.2947 606.0252 624.5010 659.9483 679.8471 692.1884 761.2550 766.4857 788.5003 848.1081 854.9907 876.3342 884.3534 913.2147 941.2405 969.7654 983.7426 987.8269 998.1094 1003.5736 1010.1387 1090.6154 1098.2288 1110.8073 1126.5642 1138.1054 1172.5997 1181.0313 1216.6870 1221.0550 1249.7221 1280.8799 1296.3402 1301.0433 1334.1922 1363.4680 1366.5502 1377.5240 1391.3176 1401.5636 1408.3091 1451.4238 1459.9958 1472.6875 1473.7003 1483.2898 1492.3975 1577.5636 1604.1249 1609.4274 2963.8925 2999.1908 3007.9266 3079.6384 3090.5167 3094.7910 3124.5807 3140.6801 3164.2885 3184.2207 3187.6049 3504.4211 3545.5233 3590.4908 5.3469 6.9011 6.7492 7.3727 5.1579 7.5825 5.1739 3.8012 2.3032 1.2746 1.2373 2.3412 4.3115 2.6255 1.7370 4.9129 5.1207 2.9832 3.8337 4.2020 2.8782 3.8119 4.1655 3.8122 6.4899 4.0311 1.4022 3.5715 6.2458 5.7476 6.8552 4.2991 4.8634 4.7463 6.6638 1.7317 2.7469 2.0209 1.6381 1.9237 1.9258 1.9704 3.2978 1.4086 2.9567 2.6421 1.4766 3.4799 1.7852 1.3106 1.5983 1.7098 2.4601 1.3161 3.4042 2.8535 1.8337 2.6394 1.3038 1.3137 1.1937 1.3385 5.5381 1.1993 1.2225 10.6880 3.9952 1.4384 1.0977 1.2586 1.3141 1.2073 1.4061 7.0831 6.6309 7.0404 1.0690 1.0383 1.0576 1.1072 1.0961 1.0966 1.1006 1.0900 1.0899 1.0946 1.0963 1.0762 1.0660 1.0669 0.0021 0.0041 0.0105 0.0172 0.0165 0.0336 0.0394 0.0400 0.0377 0.0242 0.0251 0.0569 0.1068 0.0888 0.0660 0.2094 0.2470 0.2036 0.2946 0.3407 0.2833 0.4475 0.4961 0.5052 0.9458 0.6392 0.2706 0.7728 1.4352 1.4749 1.8668 1.2136 1.6606 1.6429 2.4411 0.7339 1.1831 0.9144 0.7548 0.9452 1.0052 1.0918 1.8804 0.8098 1.7355 1.5678 0.8877 2.4387 1.2686 0.9528 1.1952 1.3048 1.9930 1.0816 2.9690 2.5067 1.6874 2.5514 1.2909 1.3102 1.2519 1.4661 6.0935 1.3409 1.3943 12.3701 4.6686 1.7853 1.3786 1.6083 1.6815 1.5650 1.8451 10.3859 10.0530 10.7445 5.5327 5.5027 5.6379 6.1868 6.1683 6.1882 6.3310 6.3344 6.4296 6.5391 6.5630 7.7875 7.8951 8.1036 0.7590 0.3525 5.3892 1.2571 6.3038 18.0765 3.6039 26.8913 50.0657 86.3762 61.8822 12.6159 23.5268 22.0470 66.0532 1.2330 11.9150 13.6382 4.0141 2.8886 0.1155 6.8947 6.0511 6.8086 3.9198 6.5994 29.0991 25.6514 0.9333 2.0369 6.7079 52.8363 14.3978 5.0922 42.0814 7.0978 14.0830 31.8406 22.7094 3.1967 5.3345 64.5080 41.5173 2.3817 78.4316 9.2447 0.2702 13.5877 13.3989 29.4919 14.6566 27.5141 9.3162 28.0870 267.1294 84.1465 68.2993 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