Gaussian 09 GINC-KIMIK2068 CBGUSER 000290840 EM64L-G09RevD.01 11-Apr-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 228.16199999999986 0 1 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8376.inp" -scrdir="/scratch/" chk=000290840.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 000290840 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 14 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 1 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 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 2 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 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 R33 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 4 4 5 7 21 9 6 19 20 9 10 8 11 12 14 13 15 22 16 23 17 24 18 25 26 27 28 18 29 17 30 31 32 1.2199 1.2246 1.499 1.4452 1.0335 1.4757 1.5103 1.1168 1.1148 1.4091 1.406 1.4173 1.4067 1.4017 1.4936 1.4104 1.3937 1.0921 1.3952 1.0883 1.3971 1.0893 1.39 1.0963 1.0997 1.1035 1.0981 1.4027 1.0919 1.3975 1.0882 1.0877 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 2 3 3 3 6 6 19 5 5 9 3 3 8 7 7 12 4 4 6 6 6 15 7 7 16 8 8 17 9 9 18 8 8 8 26 26 27 10 10 18 11 11 17 12 12 16 13 13 15 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 21 21 2 9 9 6 19 20 19 20 20 9 10 10 8 11 11 12 14 14 6 13 13 15 22 22 16 23 23 17 24 24 18 25 25 26 27 28 27 28 28 18 29 29 17 30 30 16 31 31 15 32 32 113.2561 108.8434 111.5856 123.8461 117.5526 118.5982 107.9513 112.4648 109.0203 110.9217 110.5705 105.9108 123.1413 118.695 118.1583 121.9833 117.871 119.9908 118.7593 121.5382 119.7022 122.6111 116.5716 120.8172 121.0183 119.1087 119.863 120.1944 119.6992 120.0932 120.9871 119.5184 119.4936 119.9527 119.3424 120.7049 111.2275 112.3929 112.37 107.4395 106.8696 106.1902 120.3193 119.9171 119.7636 120.0921 119.8362 120.0707 119.9704 119.9205 120.1091 119.7205 120.1546 120.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 21 21 21 5 5 21 21 1 1 2 2 3 3 19 19 20 20 5 5 10 10 5 5 9 9 3 3 11 11 3 3 8 8 7 7 14 14 7 7 7 12 12 12 4 4 6 6 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 29 29 11 11 30 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 6 19 20 6 19 20 8 11 8 11 6 13 6 13 9 10 9 10 9 10 4 13 4 13 15 22 15 22 12 14 12 14 16 23 16 23 17 24 17 24 26 27 28 26 27 28 18 25 18 25 18 29 18 29 17 30 17 30 16 31 16 31 15 32 15 32 13 32 13 32 12 31 12 31 -172.6773 64.6287 -52.5215 62.5886 -60.1054 -177.2556 -116.3425 68.1859 6.8935 -168.5781 -159.3234 20.7977 21.2887 -158.5901 -86.7622 94.0974 36.8713 -142.2692 154.0617 -25.0787 2.2949 -177.8312 -178.5603 1.3135 178.6068 -2.5483 -0.5769 178.2681 -174.5142 5.2646 0.8637 -179.3576 175.2083 -3.4698 -0.3571 -179.0352 -0.8513 179.5032 179.3658 -0.2797 -78.08 42.4358 162.1504 101.6967 -137.7875 -18.0729 178.8124 -1.2244 -1.0687 178.8944 -0.4115 179.5405 -179.2479 0.7042 -0.182 -179.823 178.4909 -1.1501 0.3243 -179.7046 179.9699 -0.059 0.0572 -179.739 -179.9055 0.2983 0.6767 -179.5271 -179.2755 0.5208 0.2026 -179.7684 179.8428 -0.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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= 8328 LenP2D= 27376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00308 0.00704 0.00855 0.01085 0.01234 0.01505 0.01528 0.01723 0.01830 0.01961 0.01978 0.02045 0.02075 0.02086 0.02092 0.02101 0.02120 0.02127 0.02132 0.02134 0.02150 0.02164 0.03329 0.06007 0.06444 0.07100 0.07220 0.09080 0.09715 0.13524 0.15422 0.15792 0.15883 0.15934 0.15991 0.16000 0.16000 0.16001 0.16008 0.16014 0.16023 0.16065 0.21572 0.21737 0.21967 0.22031 0.22504 0.22774 0.23186 0.24383 0.24755 0.24959 0.25512 0.26367 0.27770 0.31222 0.31618 0.32503 0.32864 0.33066 0.33294 0.33726 0.33899 0.34089 0.34589 0.34633 0.34804 0.34862 0.34998 0.35075 0.35201 0.35314 0.37438 0.39198 0.41149 0.41779 0.41911 0.42124 0.43124 0.44588 0.45009 0.45769 0.45796 0.46139 0.46334 0.47061 0.58223 0.64262 0.92624 RFO step: Lambda=-1.37739303D-07. 1 2 3 0.00261087 0.00000340 0.00000000 0.00000197 0.00000113 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.44046 2.45726 2.77132 2.64781 1.93003 2.79925 2.89959 2.08317 2.08358 2.69707 2.68139 2.71927 2.69338 2.66676 2.86875 2.67667 2.66593 2.06936 2.66471 2.06881 2.67508 2.07348 2.65665 2.06589 2.09637 2.09513 2.08342 2.67411 2.06949 2.66842 2.07160 2.06885 2.06809 2.20009 1.97650 2.06983 2.14258 2.06272 2.07723 1.96672 1.88524 1.91533 1.92666 1.90025 1.86706 2.17343 2.08082 2.02892 2.06653 2.13918 2.07701 2.07371 2.09783 2.11161 2.13048 2.01711 2.13556 2.13243 2.06741 2.08334 2.10837 2.10165 2.07302 2.13036 2.06594 2.08688 2.08826 2.07219 2.12274 1.95726 1.95346 1.93374 1.86890 1.87223 1.87384 2.09583 2.09057 2.09676 2.10329 2.08245 2.09745 2.07361 2.10208 2.10749 2.08521 2.09350 2.10448 -1.49653 2.65369 0.62409 1.35070 -0.78227 -2.81187 2.95708 -0.21772 0.12397 -3.05084 -2.76142 0.38882 0.41788 -2.71507 -1.40395 1.74359 0.70551 -2.43014 2.75008 -0.38557 0.02291 -3.12792 -3.12447 0.00789 -3.13948 0.00513 0.00758 -3.13100 3.10840 -0.02513 -0.00119 -3.13472 -3.10449 0.01872 0.00370 3.12691 0.00019 -3.14109 3.13366 -0.00762 -1.02970 1.07119 -3.12110 2.12013 -2.06216 0.02873 3.11498 -0.02323 -0.01794 3.12704 -0.01295 3.13567 3.12560 -0.00897 -0.00522 3.13645 -3.12873 0.01294 -0.00164 3.14059 3.13964 -0.00132 0.01228 -3.12846 -3.13280 0.00965 0.00266 -3.13980 3.13720 -0.00525 0.00412 -3.13810 -3.13755 0.00341 0.00003 0.00000 -0.00004 -0.00005 -0.00005 0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 0.00013 -0.00017 0.00003 -0.00003 -0.00002 0.00012 -0.00007 -0.00019 0.00003 -0.00006 0.00014 0.00004 -0.00004 -0.00001 -0.00006 0.00006 0.00006 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00031 -0.00009 0.00035 -0.00010 -0.00003 0.00013 -0.00019 0.00031 0.00005 0.00001 -0.00014 -0.00003 0.00006 -0.00007 0.00001 -0.00021 0.00026 -0.00004 0.00003 -0.00012 0.00010 0.00008 -0.00006 -0.00002 0.00003 -0.00008 0.00005 -0.00002 0.00010 -0.00008 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00018 0.00004 0.00006 -0.00002 0.00014 -0.00003 -0.00006 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00230 -0.00241 -0.00257 -0.00009 -0.00020 -0.00037 0.00149 0.00192 -0.00075 -0.00032 -0.00043 -0.00058 -0.00036 -0.00052 0.00103 0.00108 0.00130 0.00135 0.00119 0.00125 -0.00005 0.00011 -0.00010 0.00006 -0.00019 -0.00025 -0.00014 -0.00021 0.00021 -0.00007 -0.00022 -0.00050 -0.00020 -0.00029 0.00023 0.00014 0.00010 0.00014 0.00037 0.00042 -0.00127 -0.00139 -0.00136 -0.00154 -0.00167 -0.00164 0.00021 0.00019 0.00006 0.00003 0.00010 0.00023 0.00017 0.00030 -0.00011 -0.00003 -0.00003 0.00005 0.00002 -0.00023 -0.00003 -0.00027 -0.00010 -0.00007 -0.00008 -0.00005 0.00003 -0.00001 -0.00011 -0.00014 -0.00001 0.00023 -0.00009 0.00015 -0.00008 -0.00010 -0.00008 -0.00027 -0.00009 0.00009 0.00006 0.00008 0.00018 -0.00005 0.00001 0.00008 -0.00012 -0.00011 -0.00006 0.00003 -0.00005 -0.00004 0.00007 -0.00003 0.00006 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00013 0.00026 0.00001 0.00000 0.00008 -0.00008 0.00014 0.00003 -0.00019 -0.00011 -0.00019 0.00034 0.00012 -0.00016 0.00004 0.00004 -0.00008 0.00006 -0.00004 -0.00005 0.00009 -0.00003 0.00011 -0.00008 0.00003 0.00000 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00005 -0.00006 0.00004 0.00006 -0.00010 -0.00002 0.00003 0.00002 0.00006 -0.00007 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00005 0.00002 -0.00001 0.00000 -0.00080 -0.00078 -0.00109 0.00078 0.00081 0.00050 0.00123 0.00193 -0.00047 0.00023 -0.00048 -0.00043 -0.00049 -0.00044 0.00078 0.00084 0.00084 0.00090 0.00107 0.00113 -0.00009 -0.00014 -0.00015 -0.00020 0.00008 0.00029 0.00013 0.00034 0.00074 0.00066 0.00007 0.00000 -0.00077 -0.00047 -0.00007 0.00022 -0.00004 0.00008 0.00004 0.00016 -0.00049 -0.00041 -0.00039 -0.00056 -0.00049 -0.00047 0.00007 0.00015 0.00011 0.00019 0.00003 -0.00002 -0.00018 -0.00024 0.00003 0.00022 -0.00026 -0.00007 0.00000 0.00005 -0.00012 -0.00007 0.00006 0.00009 -0.00002 0.00000 -0.00013 -0.00016 -0.00007 -0.00010 0.00000 -0.00005 -0.00018 -0.00023 0.00018 0.00003 -0.00025 -0.00024 -0.00012 0.00007 0.00018 0.00001 -0.00001 -0.00002 -0.00005 0.00021 -0.00008 -0.00015 -0.00007 -0.00003 0.00001 0.00002 0.00010 -0.00003 0.00008 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00043 0.00017 0.00035 -0.00010 0.00005 0.00005 -0.00005 0.00033 -0.00014 -0.00010 -0.00034 0.00031 0.00018 -0.00023 0.00005 -0.00017 0.00018 0.00002 -0.00001 -0.00017 0.00019 0.00005 0.00005 -0.00010 0.00006 -0.00007 0.00001 -0.00006 0.00014 -0.00007 0.00000 0.00006 -0.00006 0.00008 0.00003 -0.00011 -0.00021 0.00007 0.00007 0.00004 0.00007 -0.00003 -0.00010 0.00006 0.00004 0.00004 -0.00008 0.00005 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 -0.00310 -0.00318 -0.00366 0.00069 0.00061 0.00013 0.00272 0.00385 -0.00122 -0.00009 -0.00091 -0.00102 -0.00085 -0.00096 0.00181 0.00192 0.00214 0.00225 0.00226 0.00237 -0.00015 -0.00003 -0.00025 -0.00014 -0.00011 0.00004 -0.00001 0.00014 0.00094 0.00059 -0.00015 -0.00050 -0.00097 -0.00077 0.00016 0.00037 0.00006 0.00023 0.00041 0.00057 -0.00176 -0.00181 -0.00176 -0.00211 -0.00216 -0.00211 0.00028 0.00034 0.00017 0.00023 0.00013 0.00021 -0.00002 0.00006 -0.00008 0.00018 -0.00028 -0.00002 0.00002 -0.00018 -0.00015 -0.00034 -0.00004 0.00002 -0.00010 -0.00004 -0.00010 -0.00016 -0.00018 -0.00024 -0.00001 0.00019 -0.00028 -0.00008 2.44064 2.45729 2.77107 2.64756 1.92991 2.79931 2.89977 2.08318 2.08358 2.69705 2.68134 2.71948 2.69330 2.66661 2.86868 2.67663 2.66594 2.06939 2.66481 2.06878 2.67516 2.07350 2.65665 2.06589 2.09639 2.09516 2.08342 2.67413 2.06948 2.66835 2.07161 2.06885 2.06810 2.20052 1.97667 2.07018 2.14248 2.06278 2.07728 1.96667 1.88557 1.91518 1.92656 1.89991 1.86737 2.17361 2.08059 2.02898 2.06636 2.13936 2.07703 2.07370 2.09766 2.11180 2.13053 2.01716 2.13546 2.13249 2.06733 2.08336 2.10831 2.10179 2.07294 2.13037 2.06600 2.08682 2.08833 2.07222 2.12263 1.95706 1.95353 1.93381 1.86894 1.87230 1.87380 2.09573 2.09062 2.09681 2.10333 2.08236 2.09749 2.07362 2.10204 2.10753 2.08523 2.09346 2.10450 -1.49963 2.65051 0.62043 1.35139 -0.78166 -2.81174 2.95980 -0.21387 0.12274 -3.05093 -2.76233 0.38781 0.41702 -2.71603 -1.40214 1.74551 0.70765 -2.42789 2.75234 -0.38319 0.02277 -3.12795 -3.12472 0.00775 -3.13959 0.00517 0.00756 -3.13086 3.10934 -0.02453 -0.00134 -3.13522 -3.10547 0.01795 0.00386 3.12728 0.00026 -3.14086 3.13407 -0.00705 -1.03145 1.06938 -3.12286 2.11803 -2.06432 0.02662 3.11526 -0.02290 -0.01777 3.12726 -0.01282 3.13588 3.12558 -0.00891 -0.00530 3.13663 -3.12902 0.01292 -0.00162 3.14041 3.13950 -0.00166 0.01224 -3.12844 -3.13290 0.00961 0.00256 -3.13996 3.13702 -0.00550 0.00411 -3.13792 -3.13783 0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.009772 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.749295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 4 4 5 7 21 9 6 19 20 9 10 8 11 12 14 13 15 22 16 23 17 24 18 25 26 27 28 18 29 17 30 31 32 1.2914 1.3003 1.4665 1.4012 1.0213 1.4813 1.5344 1.1024 1.1026 1.4272 1.4189 1.439 1.4253 1.4112 1.5181 1.4164 1.4107 1.0951 1.4101 1.0948 1.4156 1.0972 1.4058 1.0932 1.1093 1.1087 1.1025 1.4151 1.0951 1.4121 1.0962 1.0948 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 7 1 1 2 3 3 3 6 6 19 5 5 9 3 3 8 7 7 12 4 4 6 6 6 15 7 7 16 8 8 17 9 9 18 8 8 8 26 26 27 10 10 18 11 11 17 12 12 16 13 13 15 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 21 21 2 9 9 6 19 20 19 20 20 9 10 10 8 11 11 12 14 14 6 13 13 15 22 22 16 23 23 17 24 24 18 25 25 26 27 28 27 28 28 18 29 29 17 30 30 16 31 31 15 32 32 126.056 113.2449 118.5927 122.7607 118.1853 119.0167 112.6845 108.0162 109.7401 110.3894 108.8762 106.9747 124.5283 119.2223 116.2487 118.4032 122.5658 119.0041 118.8149 120.1971 120.9864 122.0674 115.572 122.3586 122.1793 118.4538 119.3667 120.8009 120.4158 118.7751 122.0609 118.3694 119.5697 119.6483 118.7275 121.6239 112.1429 111.9252 110.795 107.0802 107.271 107.3629 120.0824 119.7806 120.1357 120.5096 119.3155 120.1749 118.8091 120.4406 120.7504 119.4736 119.9488 120.5776 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 21 21 21 5 5 21 21 1 1 2 2 3 3 19 19 20 20 5 5 10 10 5 5 9 9 3 3 11 11 3 3 8 8 7 7 14 14 7 7 7 12 12 12 4 4 6 6 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 29 29 11 11 30 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 6 19 20 6 19 20 8 11 8 11 6 13 6 13 9 10 9 10 9 10 4 13 4 13 15 22 15 22 12 14 12 14 16 23 16 23 17 24 17 24 26 27 28 26 27 28 18 25 18 25 18 29 18 29 17 30 17 30 16 31 16 31 15 32 15 32 13 32 13 32 12 31 12 -85.7448 152.0453 35.7577 77.3894 -44.8205 -161.1081 169.4284 -12.4745 7.1027 -174.8001 -158.2175 22.278 23.9427 -155.5618 -80.4403 99.9004 40.4226 -139.2368 157.5681 -22.0913 1.3128 -179.2164 -179.0187 0.4522 -179.8788 0.2941 0.434 -179.393 178.0984 -1.4397 -0.068 -179.6061 -177.8744 1.0726 0.2118 179.1588 0.0111 -179.9711 179.5455 -0.4368 -58.9974 61.3747 -178.8259 121.4747 -118.1532 1.6461 178.4751 -1.3311 -1.0278 179.166 -0.742 179.6604 179.0836 -0.514 -0.2993 179.7054 -179.2633 0.7413 -0.0938 179.9423 179.8882 -0.0756 0.7036 -179.2473 -179.4959 0.5531 0.1523 -179.8971 179.7485 -0.3009 0.2362 -179.8 -179.7684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156752 0.000000 4.739336 2.903013 0.000000 1.219857 1.224562 3.525778 0.000000 4.200550 2.735191 1.499034 3.030555 0.000000 3.580040 2.854106 2.433873 2.530675 1.510316 0.000000 5.848082 3.803415 1.445186 4.670921 2.458948 3.746814 0.000000 6.145747 3.990929 2.503457 5.082357 3.547285 4.802891 1.417341 0.000000 2.308883 2.325308 3.279934 1.475660 2.567784 1.409081 4.631900 5.413566 0.000000 4.710049 4.238613 3.288627 3.793061 2.509427 1.406034 4.524017 5.760851 2.415025 0.000000 6.981527 5.037679 2.442929 5.784180 3.071062 4.369119 1.406654 2.445544 5.507757 4.809977 0.000000 7.477575 5.322497 3.764987 6.439003 4.726454 6.076631 2.425987 1.401719 6.773893 6.944716 2.794963 0.000000 2.709886 3.538827 4.525417 2.455374 3.856650 2.451751 5.932603 6.748040 1.410421 2.795444 6.742473 8.119751 0.000000 5.392986 3.314033 2.966680 4.495094 3.959354 4.950884 2.540560 1.493633 5.167581 6.103623 3.824473 2.504103 6.447942 0.000000 4.916127 4.996893 4.512584 4.263382 3.803274 2.437018 5.829576 7.010623 2.789635 1.393730 6.166821 8.243475 2.415155 7.201756 0.000000 8.167549 6.136613 3.729250 6.997667 4.383420 5.742035 2.428878 2.816929 6.846150 6.186322 1.395225 2.419830 8.112406 4.310356 7.545147 0.000000 8.386099 6.257500 4.245033 7.279791 5.067912 6.473550 2.803368 2.435843 7.393759 7.129661 2.419660 1.397133 8.721859 3.796237 8.479909 1.397463 0.000000 4.092274 4.720049 5.026400 3.743428 4.335700 2.826402 6.436828 7.444138 2.424691 2.425668 7.020322 8.770056 1.390013 7.355913 1.402698 8.414769 9.200267 0.000000 3.817048 2.313744 2.184916 2.759746 1.116828 2.175550 2.808179 3.558217 2.773201 3.364943 3.547891 4.696690 4.139040 3.780812 4.545047 4.686337 5.168882 4.857583 0.000000 5.189124 3.812669 2.139923 4.065074 1.114843 2.169595 2.662749 3.922540 3.440638 2.630640 2.723107 4.876705 4.590573 4.661333 4.005726 3.986166 4.907800 4.813528 1.781247 0.000000 4.133665 2.246226 1.033477 2.976776 2.077479 2.647521 2.062905 2.590612 3.039028 3.698372 3.313246 3.974583 4.263653 2.494706 4.737578 4.477296 4.739962 4.976118 2.474131 2.991661 0.000000 5.680870 4.936576 3.358157 4.682992 2.688635 2.159564 4.354549 5.710785 3.405209 1.092138 4.321044 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0.87207 0.87165 -0.07747 0.04339 0.07819 1.17434 0.81395 0.75402 0.37388 0.92121 0.83797 0.84725 -0.12072 0.00365 0.08269 1.17433 0.81382 0.76006 0.41075 0.92889 0.79884 0.86646 -0.10071 0.03897 0.15984 1.17437 0.81400 0.75597 0.54295 0.92056 0.89349 0.81237 0.10030 0.12321 0.23303 1.17433 0.81405 0.75220 0.50862 0.92943 0.84736 0.86180 0.10439 0.18255 0.19015 1.17437 0.81403 0.75402 0.52649 0.92187 0.85496 0.85022 0.09904 0.21511 0.18737 1.17437 0.81399 0.75544 0.55620 0.89926 0.91686 0.80637 0.10606 0.12183 0.20705 1.17413 0.81425 0.71853 0.75675 0.94387 0.90641 0.90583 0.26156 0.20574 0.19857 1.17441 0.81408 0.76008 0.52427 0.91442 0.91177 0.78531 0.02019 0.15270 0.17302 1.17438 0.81414 0.75397 0.51157 0.91915 0.85304 0.85260 -0.00964 0.17774 0.19390 1.17436 0.81415 0.75315 0.51017 0.93683 0.84720 0.84554 0.14626 0.10469 0.12125 1.17438 0.81412 0.75567 0.53030 0.93566 0.88818 0.80158 0.14110 0.01061 0.15997 0.50786 0.25720 0.51186 0.26184 0.49786 0.20365 0.51517 0.23346 0.51945 0.25037 0.52032 0.24547 0.50689 0.21523 0.51125 0.25426 0.50867 0.21632 0.51312 0.25236 0.51623 0.24221 0.52036 0.25358 0.52025 0.25272 0.51603 0.23817 2.5627 -2.5438 -1.3068 3.8401 -92.1923 -109.7549 -103.2933 -12.4190 -0.7821 3.5720 9.5546 -8.0081 -1.5465 -12.4190 -0.7821 3.5720 48.7130 0.4318 -49.8834 0.3984 -19.5616 -10.4410 -2.7233 4.9054 -45.3691 -16.2973 -5003.1793 -1191.4945 -611.5641 -240.0367 -13.6794 -169.0189 -277.1497 -102.4208 -273.3292 -1117.7271 -1050.1705 -294.7146 -31.0465 -69.4711 -13.5494 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 0 228.16199999999986 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275100 0.000000 4.805661 2.835474 0.000000 1.291434 1.300328 3.525374 0.000000 4.321258 2.800244 1.466519 3.083538 0.000000 3.665009 2.911625 2.498136 2.544818 1.534398 0.000000 6.028877 4.121438 1.401159 4.751702 2.555928 3.370581 0.000000 6.650930 4.673180 2.439680 5.447863 3.828002 4.531099 1.438976 0.000000 2.381000 2.398694 3.338690 1.481298 2.621816 1.427227 4.354981 5.262573 0.000000 4.780685 4.303838 3.426310 3.802938 2.548244 1.418928 3.843781 5.048290 2.416947 0.000000 6.960316 5.242098 2.478818 5.677995 3.042606 3.735645 1.425275 2.467984 4.976938 3.721932 0.000000 7.981051 6.068229 3.722068 6.780486 5.003263 5.637428 2.453485 1.411187 6.458466 5.891635 2.810237 0.000000 2.746084 3.603885 4.618342 2.451905 3.922688 2.491426 5.454850 6.288155 1.416430 2.813917 5.939711 7.368028 0.000000 6.191086 4.185437 2.870308 5.129305 4.310570 4.964746 2.563724 1.518075 5.332588 5.775403 3.862552 2.549873 6.373997 0.000000 4.984075 5.077545 4.669717 4.281513 3.865156 2.477037 5.037054 6.091129 2.802803 1.410748 4.912078 6.854230 2.436487 6.735024 0.000000 8.243499 6.517970 3.760172 6.971588 4.450422 5.039775 2.465370 2.845444 6.239766 4.831989 1.410105 2.433999 7.085272 4.363482 5.856854 0.000000 8.707374 6.881517 4.257208 7.461793 5.277160 5.870957 2.856825 2.473085 6.898299 5.823130 2.450324 1.415591 7.738630 3.863113 6.771997 1.412068 0.000000 4.143437 4.799256 5.163807 3.756533 4.409313 2.875867 5.739671 6.649403 2.439821 2.448253 5.910908 7.541334 1.405841 7.004712 1.415078 6.916925 7.678978 0.000000 3.965185 2.436574 2.089474 2.849893 1.102366 2.179036 3.377602 4.515134 2.835359 3.370135 3.995785 5.778941 4.207411 4.732386 4.582925 5.397024 6.166634 4.921785 0.000000 5.303769 3.881268 2.111551 4.109547 1.102585 2.159804 2.747187 4.159358 3.468317 2.627532 2.716579 5.134075 4.629923 4.930008 4.026936 4.082684 5.128419 4.853063 1.772176 0.000000 4.301066 2.157612 1.021329 3.092018 2.091899 2.891884 2.091912 2.604085 3.303791 4.030104 3.384209 4.006545 4.595275 2.445798 5.133704 4.555755 4.816517 5.370773 2.338913 2.971040 0.000000 5.756963 5.005966 3.521923 4.700297 2.715967 2.166365 3.655123 4.947777 3.412442 1.095061 3.146681 5.619444 3.908863 5.917834 2.168999 4.160125 5.315735 3.436123 3.637685 2.361389 4.331437 0.000000 6.866249 5.326960 2.744029 5.608997 2.741801 3.386198 2.193135 3.466822 4.764726 3.186165 1.094767 3.904760 5.696670 4.752794 4.437748 2.161744 3.432054 5.562231 3.688815 2.083495 3.753796 2.413052 0.000000 8.595338 6.686646 4.596565 7.454953 5.954367 6.557538 3.442774 2.160290 7.250950 6.864866 3.907469 1.097239 8.121439 2.734832 7.757119 3.429250 2.177344 8.348295 6.667524 6.167599 4.701594 6.657423 5.001993 0.000000 2.380782 3.851849 5.394160 2.608872 4.786171 3.464810 6.297714 7.005125 2.165627 3.906587 6.909875 8.124292 1.093222 6.889387 3.440209 8.050743 8.610742 2.187062 4.915288 5.581707 5.198032 5.001549 6.728247 8.796157 0.000000 5.330626 3.533208 2.864651 4.353143 4.147416 4.505493 2.891649 2.191968 4.617224 5.378648 4.236317 3.302680 5.551587 1.109349 6.187406 4.895911 4.534121 6.267414 4.550975 4.945491 2.233788 5.715887 5.013361 3.523843 5.967027 0.000000 6.118555 3.957015 2.874013 5.086046 4.255108 5.150261 2.903863 2.188762 5.504948 6.131822 4.239411 3.280808 6.685961 1.108698 7.200241 4.884156 4.512854 7.447455 4.437610 4.881511 2.316811 6.271938 5.017294 3.493949 7.168434 1.783915 0.000000 7.071672 5.150982 3.958133 6.083828 5.403578 6.003903 3.479417 2.169895 6.316649 6.744327 4.637639 2.642291 7.270617 1.102497 7.630520 4.862887 4.056756 7.873162 5.831822 5.989247 3.538014 6.866450 5.616809 2.361318 7.728822 1.781119 1.781644 0.000000 6.052332 6.152349 5.491874 5.376535 4.721753 3.460455 5.660810 6.703718 3.897878 2.173523 5.294728 7.292518 3.430849 7.493299 1.095125 6.052154 7.022361 2.181235 5.502315 4.694588 6.048787 2.491709 4.762268 8.202270 4.352953 7.008317 8.026643 8.339870 0.000000 9.017496 7.394629 4.643675 7.754226 5.102541 5.614330 3.452152 3.941652 6.892441 5.174632 2.168842 3.432933 7.651782 5.459688 6.121917 1.096246 2.179872 7.313712 6.059882 4.545928 5.514578 4.335740 2.473872 4.342479 8.667001 5.972337 5.958593 5.940210 6.138822 0.000000 9.759789 7.956173 5.351847 8.525130 6.352883 6.904094 3.951593 3.460309 7.930025 6.752694 3.445430 2.184679 8.704350 4.734055 7.620403 2.184798 1.094788 8.560716 7.250414 6.151757 5.892679 6.191385 4.336897 2.511749 9.575090 5.432910 5.406125 4.732776 7.765412 2.522861 0.000000 4.788988 5.736701 6.226616 4.621614 5.503604 3.970249 6.744142 7.585639 3.433157 3.443098 6.874176 8.409961 2.170305 7.916324 2.185345 7.791517 8.520610 1.094388 5.998771 5.923603 6.400756 4.342958 6.533563 9.173351 2.525485 7.128457 8.413811 8.726921 2.521616 8.134910 9.345622 0.000000 0.6998186 0.2653827 0.2157570 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= 204 204 204 204 204 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 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= 8437 LenP2D= 27718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.45D-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= 203 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.284506156089 -800.381763987110 -0.097257831021 -798.090111391829 2.291652595281 -800.485852263641 -2.395740871811 -799.270571906869 1.215280356771 -800.649885152754 -1.379313245885 -800.661443826695 -0.011558673940 -800.692305821837 -0.030861995142 -800.697649928565 -0.005344106729 -800.698173475430 -0.000523546864 -800.698202598428 -0.000029122999 -800.698183821484 0.000018776944 -800.698178896235 0.000004925249 -800.698184821632 -0.000005925396 -800.698185024777 -0.000000203146 -800.698185141494 -0.000000116717 -800.698185164242 -0.000000022747 -800.698185165692 -0.000000001450 -800.698185165786 -0.000000000095 -800.698185165815 -0.000000000029 -800.698185166 20 7.977511095400e+02 -4.352868534041e+03 1.510981665216e+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. 1.00825217e+00 -1.00079873e+00 -5.14151549e-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 7 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 1 0.065748122 0.065426562 0.021553198 -0.091265768 0.009131722 0.010490393 -0.008590426 0.011688886 -0.006524061 0.025381044 -0.057970993 -0.025233079 -0.004625489 -0.002230747 -0.003198962 -0.010140321 0.005261016 -0.007312660 0.010892092 -0.008129935 0.007308734 0.000731221 0.002214734 0.000408561 0.011441473 -0.012219768 -0.002740601 -0.004347928 -0.002853106 -0.001849143 0.001633839 -0.001528021 -0.003569323 -0.004532007 0.001254762 0.000195730 0.003282064 0.013993024 0.008382801 0.008415485 0.009531130 0.006207032 0.006686798 -0.011285041 -0.002777661 -0.001239793 -0.005872665 -0.008991864 -0.012643310 0.000392887 -0.001027005 0.009045015 -0.004387578 0.000819155 -0.001003486 -0.003220043 0.002041147 0.003211355 0.000641588 0.008009702 -0.000437117 -0.001955906 -0.003526128 -0.001777974 0.000275586 -0.001607582 0.003364746 -0.003788187 -0.001102942 -0.002196615 0.003591687 0.002650291 -0.001854600 -0.000439696 -0.000837559 0.002280704 -0.001437773 0.005866907 0.000655572 -0.000464931 0.000686606 -0.004488750 0.000562655 0.000210995 0.000866466 -0.002018043 -0.000860800 -0.001884282 -0.003512780 -0.003576667 -0.005467799 -0.000398834 -0.001087315 0.002859669 -0.000252191 0.000992102 0.091265768 0.016024405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.724959794826 -800.725226041514 -0.000266246687 -800.725215848069 0.000010193445 -800.725227343749 -0.000011495680 -800.725418663214 -0.000191319466 -800.725413039220 0.000005623994 -800.725419460963 -0.000006421744 -800.725419222960 0.000000238003 -800.725419712341 -0.000000489380 -800.725419758644 -0.000000046303 -800.725419759124 -0.000000000480 -800.725419759330 -0.000000000206 -800.725419759337 -0.000000000007 -800.725419759323 0.000000000013 -800.725419759 14 7.968114754393e+02 -4.346512439659e+03 1.508365164658e+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 V V V V V V V V V V V V V V V V V V V V V V V 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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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.13276 0.85882 0.99140 0.93219 0.98901 1.26582 1.03018 0.25063 0.40337 0.34575 1.13272 0.85888 0.98486 0.93765 0.98128 1.21265 1.10353 0.24063 0.38913 0.38989 1.15909 0.83118 0.81279 0.75839 0.98012 1.06559 1.07144 0.17189 0.25706 0.29375 1.15967 0.83048 0.89198 0.66257 0.93730 0.99888 0.96946 0.05828 0.19111 0.28802 1.17425 0.81421 0.72528 0.71841 0.82109 0.95686 0.88034 0.09627 0.26681 0.15000 1.17444 0.81388 0.76293 0.36819 0.82824 0.91575 0.82123 -0.03327 -0.10687 0.02468 1.17440 0.81398 0.76415 0.35541 0.83104 0.84890 0.88962 0.03313 0.00731 -0.02297 1.17435 0.81403 0.75065 0.38280 0.88082 0.86278 0.84922 -0.02819 0.03358 -0.02825 1.17438 0.81386 0.76157 0.42656 0.92049 0.77172 0.87914 -0.01228 -0.02021 0.09190 1.17440 0.81403 0.75619 0.54884 0.86866 0.90202 0.84106 0.16065 0.03386 0.23442 1.17431 0.81413 0.74644 0.50582 0.89600 0.86923 0.87236 0.13522 0.14279 0.18922 1.17441 0.81406 0.75388 0.53929 0.87598 0.85942 0.87158 0.15021 0.13459 0.21578 1.17439 0.81401 0.75700 0.56394 0.85539 0.92013 0.83606 0.15417 0.07300 0.19895 1.17419 0.81431 0.72073 0.74275 0.92995 0.89827 0.90359 0.25965 0.18359 0.21160 1.17444 0.81410 0.76026 0.53562 0.84621 0.93984 0.80933 0.07325 0.14970 0.13054 1.17442 0.81413 0.75395 0.53295 0.86859 0.86637 0.86823 0.05263 0.18231 0.13158 1.17437 0.81421 0.75035 0.51809 0.88736 0.86790 0.86144 0.16700 0.14534 0.08072 1.17440 0.81414 0.75541 0.54541 0.86908 0.91359 0.82631 0.14704 0.03488 0.13779 0.51136 0.22580 0.51569 0.26163 0.49034 0.15512 0.51458 0.25005 0.51949 0.28047 0.51720 0.25826 0.50698 0.21124 0.50734 0.26509 0.50714 0.25905 0.51104 0.25455 0.51421 0.24573 0.51703 0.26421 0.51624 0.25984 0.51375 0.24195 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 N 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 H -0.199934 -0.231225 -0.401314 0.012250 -0.603524 0.430798 0.305044 0.308211 0.192867 -0.334139 -0.345508 -0.389213 -0.347042 -0.838627 -0.233289 -0.245153 -0.266779 -0.218053 0.262844 0.222683 0.354541 0.235368 0.200041 0.224540 0.281784 0.227567 0.233808 0.234411 0.240061 0.218761 0.223918 0.244303 0.00000 4.14806431e-01 -1.44577603e+00 -4.37442509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0543 -3.6748 -1.1119 3.9815 -106.1617 -107.3522 -101.6207 -13.3095 -4.5269 0.0455 -1.1168 -2.3073 3.4241 -13.3095 -4.5269 0.0455 -10.6583 -22.2155 -50.8057 -15.5657 -48.4260 11.5404 -7.9633 3.7586 -39.7224 -26.4152 -4592.2389 -1492.0408 -698.3665 -301.5333 -118.1432 -314.2755 -218.6851 -75.9549 -198.4574 -997.7155 -874.0066 -370.3988 -117.7165 -44.7685 -78.2039 0 -800.7254198 3.791E-9 3.189E-5 -0.8303082,-1.7154509,2.5457591,-9.8952834,-3.3656399,0.0338292 C01 [X(C14H14N2O2)] 0.4148064 -1.445776 -0.4374425 @ 0.000012563 0.000017145 0.000031197 -0.000013123 -0.000002331 0.000027329 0.000053098 -0.000059345 0.000062820 -0.000014359 0.000031582 -0.000002605 -0.000064667 0.000080475 -0.000039147 0.000055958 0.000022751 0.000037164 0.000026648 0.000050863 -0.000108335 -0.000092919 -0.000018836 0.000074296 -0.000011555 -0.000071708 0.000005057 0.000005970 0.000013778 -0.000001287 0.000059606 0.000032715 0.000009739 0.000068483 0.000028596 0.000007615 -0.000022164 0.000030220 -0.000021336 0.000002123 -0.000017572 -0.000018138 -0.000006037 -0.000007566 -0.000014625 -0.000056432 -0.000010100 0.000019578 0.000018387 -0.000036460 -0.000057094 0.000009474 0.000015849 -0.000005503 0.000001396 -0.000005462 0.000027053 -0.000015966 -0.000037217 0.000019749 -0.000024826 -0.000023316 -0.000037671 0.000015715 0.000016451 -0.000009149 -0.000021336 0.000006604 -0.000002247 -0.000013999 -0.000016311 -0.000008784 0.000003010 -0.000007294 0.000011052 0.000000243 -0.000024150 0.000011379 -0.000005548 -0.000004311 0.000001238 -0.000006566 -0.000015496 0.000006821 0.000011136 0.000013097 -0.000011572 0.000017240 -0.000001289 -0.000013887 0.000004807 -0.000009629 -0.000002982 0.000003641 0.000008266 0.000002277 228.16199999999986 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290840 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9277.inp" -scrdir="/scratch/" chk=000290840-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 000290840 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 14 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 1 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 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 2 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 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| 0.000238 0.000076 0.054651 0.016669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.729513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.6104044653 208 488 208 64 64 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 0 228.16199999999986 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275100 0.000000 4.805660 2.835473 0.000000 1.291433 1.300328 3.525373 0.000000 4.321257 2.800244 1.466519 3.083538 0.000000 3.665008 2.911624 2.498136 2.544817 1.534398 0.000000 6.028877 4.121438 1.401159 4.751703 2.555928 3.370581 0.000000 6.650930 4.673180 2.439681 5.447863 3.828002 4.531099 1.438976 0.000000 2.381000 2.398695 3.338689 1.481299 2.621816 1.427226 4.354981 5.262574 0.000000 4.780685 4.303837 3.426310 3.802938 2.548244 1.418928 3.843781 5.048290 2.416947 0.000000 6.960315 5.242097 2.478817 5.677995 3.042606 3.735645 1.425274 2.467984 4.976937 3.721932 0.000000 7.981051 6.068229 3.722068 6.780486 5.003263 5.637428 2.453484 1.411187 6.458466 5.891635 2.810237 0.000000 2.746083 3.603885 4.618342 2.451904 3.922688 2.491426 5.454851 6.288155 1.416430 2.813917 5.939711 7.368028 0.000000 6.191086 4.185437 2.870308 5.129305 4.310570 4.964745 2.563723 1.518075 5.332588 5.775403 3.862551 2.549872 6.373997 0.000000 4.984074 5.077545 4.669716 4.281512 3.865156 2.477038 5.037054 6.091129 2.802803 1.410748 4.912078 6.854230 2.436487 6.735024 0.000000 8.243499 6.517970 3.760173 6.971588 4.450422 5.039776 2.465370 2.845444 6.239766 4.831989 1.410105 2.434000 7.085272 4.363482 5.856854 0.000000 8.707374 6.881517 4.257208 7.461793 5.277160 5.870957 2.856824 2.473084 6.898299 5.823130 2.450325 1.415591 7.738631 3.863112 6.771997 1.412068 0.000000 4.143436 4.799256 5.163807 3.756532 4.409313 2.875867 5.739672 6.649403 2.439821 2.448254 5.910909 7.541334 1.405841 7.004712 1.415079 6.916925 7.678979 0.000000 3.965184 2.436574 2.089474 2.849893 1.102367 2.179036 3.377603 4.515135 2.835359 3.370135 3.995785 5.778942 4.207411 4.732386 4.582925 5.397024 6.166635 4.921784 0.000000 5.303768 3.881268 2.111550 4.109547 1.102585 2.159804 2.747187 4.159359 3.468317 2.627532 2.716579 5.134075 4.629923 4.930008 4.026935 4.082684 5.128420 4.853063 1.772176 0.000000 4.301066 2.157612 1.021329 3.092018 2.091899 2.891884 2.091912 2.604085 3.303791 4.030103 3.384209 4.006545 4.595275 2.445797 5.133703 4.555755 4.816517 5.370773 2.338913 2.971040 0.000000 5.756962 5.005965 3.521922 4.700297 2.715966 2.166366 3.655123 4.947777 3.412442 1.095061 3.146680 5.619444 3.908863 5.917834 2.168999 4.160125 5.315735 3.436124 3.637685 2.361389 4.331437 0.000000 6.866250 5.326960 2.744030 5.608997 2.741801 3.386199 2.193136 3.466823 4.764727 3.186165 1.094768 3.904761 5.696671 4.752795 4.437748 2.161744 3.432054 5.562232 3.688816 2.083496 3.753797 2.413052 0.000000 8.595337 6.686645 4.596564 7.454953 5.954366 6.557538 3.442774 2.160289 7.250950 6.864866 3.907468 1.097239 8.121439 2.734831 7.757119 3.429250 2.177343 8.348296 6.667524 6.167599 4.701593 6.657423 5.001992 0.000000 2.380782 3.851849 5.394159 2.608871 4.786171 3.464810 6.297714 7.005125 2.165626 3.906587 6.909874 8.124291 1.093221 6.889387 3.440209 8.050742 8.610741 2.187062 4.915287 5.581706 5.198031 5.001549 6.728247 8.796157 0.000000 5.330626 3.533208 2.864651 4.353143 4.147416 4.505493 2.891649 2.191968 4.617224 5.378648 4.236317 3.302680 5.551588 1.109349 6.187406 4.895911 4.534121 6.267414 4.550976 4.945491 2.233788 5.715887 5.013362 3.523843 5.967027 0.000000 6.118555 3.957015 2.874013 5.086046 4.255108 5.150260 2.903863 2.188762 5.504948 6.131822 4.239411 3.280808 6.685961 1.108698 7.200240 4.884157 4.512853 7.447455 4.437611 4.881511 2.316811 6.271938 5.017295 3.493948 7.168433 1.783915 0.000000 7.071672 5.150982 3.958133 6.083828 5.403578 6.003903 3.479417 2.169895 6.316650 6.744326 4.637638 2.642291 7.270618 1.102498 7.630520 4.862887 4.056755 7.873162 5.831823 5.989247 3.538014 6.866450 5.616810 2.361318 7.728822 1.781119 1.781644 0.000000 6.052332 6.152349 5.491874 5.376534 4.721752 3.460455 5.660811 6.703719 3.897878 2.173523 5.294728 7.292518 3.430849 7.493299 1.095125 6.052154 7.022362 2.181235 5.502315 4.694588 6.048786 2.491710 4.762269 8.202270 4.352953 7.008318 8.026643 8.339870 0.000000 9.017495 7.394629 4.643676 7.754226 5.102540 5.614331 3.452151 3.941652 6.892440 5.174632 2.168842 3.432934 7.651782 5.459688 6.121917 1.096246 2.179873 7.313712 6.059882 4.545929 5.514578 4.335739 2.473872 4.342478 8.667000 5.972337 5.958594 5.940210 6.138822 0.000000 9.759789 7.956173 5.351847 8.525130 6.352883 6.904093 3.951593 3.460309 7.930024 6.752693 3.445430 2.184680 8.704350 4.734054 7.620403 2.184797 1.094787 8.560717 7.250414 6.151757 5.892679 6.191385 4.336897 2.511749 9.575090 5.432910 5.406125 4.732776 7.765412 2.522861 0.000000 4.788988 5.736701 6.226616 4.621613 5.503604 3.970249 6.744142 7.585640 3.433157 3.443099 6.874176 8.409962 2.170305 7.916324 2.185346 7.791517 8.520611 1.094388 5.998770 5.923603 6.400756 4.342959 6.533564 9.173351 2.525485 7.128458 8.413811 8.726922 2.521616 8.134911 9.345623 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:14,17,15,16,18,12,10,11,13,5,8,6,7,9,3,4,1,2/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s7;s4s6;s6;s7;s8;s9;s8;s10;s11;s12s16;s13s15;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6998187 0.2653827 0.2157570 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= 8437 LenP2D= 27718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.45D-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= 203 203 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.294754901717 -800.410450936489 -0.115696034772 -800.458040569203 -0.047589632714 -799.309593255000 1.148447314202 -800.658324347951 -1.348731092950 -800.020313565669 0.638010782282 -800.584326764017 -0.564013198349 -800.575881401065 0.008445362952 -800.718642176545 -0.142760775479 -800.723808995013 -0.005166818468 -800.725409735863 -0.001600740851 -800.725460834970 -0.000051099106 -800.725469887914 -0.000009052944 -800.725435590566 0.000034297348 -800.725435410997 0.000000179569 -800.725435505629 -0.000000094632 -800.725435422496 0.000000083133 -800.725436284307 -0.000000861811 -800.725436312202 -0.000000027895 -800.725436313367 -0.000000001166 -800.725436313372 -0.000000000005 -800.725436313421 -0.000000000050 -800.725436313 22 7.968113243724e+02 -4.346512262514e+03 1.508365097363e+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=240811796. 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= 9.31D-15 1.01D-09 XBig12= 4.16D+03 6.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 9.97D+02 1.05D+01. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 2.86D+00 1.37D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.17D-03 4.75D-03. 71 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 5.20D-07 6.73D-05. 10 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 3.65D-11 6.79D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 3.39D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.616 -22.853 193.086 -5.302 2.350 113.334 738.417 -123.597 436.266 -33.241 4.252 218.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2161.900S 2018-04-11T22:54:57.000+02:00 -18.80608 -18.80596 -14.21582 -14.01207 -9.98446 -9.95614 -9.95243 -9.94354 -9.94255 -9.94175 -9.93909 -9.93735 -9.90513 -9.89733 -9.89528 -9.89465 -9.89149 -9.88863 -1.11333 -0.95725 -0.85942 -0.82221 -0.76261 -0.74777 -0.72425 -0.69381 -0.67205 -0.65006 -0.62616 -0.61105 -0.57668 -0.55209 -0.53185 -0.52580 -0.50301 -0.47792 -0.47230 -0.46365 -0.45858 -0.44518 -0.42888 -0.42330 -0.41583 -0.40707 -0.39080 -0.38239 -0.37228 -0.36237 -0.35796 -0.35440 -0.34663 -0.34063 -0.33611 -0.31501 -0.30276 -0.29187 -0.27472 -0.26900 -0.26680 -0.25787 -0.25469 -0.24189 -0.21162 -0.16536 -0.14366 -0.07011 -0.05911 -0.02591 -0.01284 0.04563 0.06114 0.06480 0.08285 0.09664 0.10738 0.10964 0.11073 0.11706 0.12363 0.12907 0.14099 0.14332 0.14800 0.14891 0.15834 0.16292 0.17116 0.17993 0.18346 0.18711 0.20694 0.20768 0.21426 0.23244 0.23617 0.24027 0.24515 0.25370 0.25743 0.26629 0.28450 0.28824 0.29049 0.30394 0.31012 0.31188 0.32247 0.32601 0.32846 0.34015 0.35105 0.35318 0.35856 0.36364 0.36618 0.37173 0.37400 0.38144 0.38599 0.39154 0.39532 0.40554 0.40780 0.41906 0.42515 0.43168 0.43520 0.45792 0.46502 0.46892 0.48036 0.49914 0.51634 0.52324 0.53402 0.54776 0.55606 0.57723 0.58661 0.58808 0.59927 0.60926 0.63256 0.63591 0.64153 0.65169 0.66184 0.67812 0.68610 0.70552 0.70941 0.72711 0.74588 0.78110 0.79255 0.84202 0.86364 0.87508 0.88977 0.91645 0.91942 0.93110 0.93934 0.95523 0.96836 0.99150 1.00237 1.01027 1.04195 1.05509 1.07733 1.08121 1.10550 1.11656 1.12853 1.15053 1.16910 1.18700 1.22774 1.23456 1.26745 1.30429 1.34662 1.35872 1.41321 1.45991 1.47983 1.54365 1.60021 1.72240 22.26506 22.31183 22.50622 22.54380 22.55917 22.59005 22.60306 22.62754 22.63779 22.65653 22.67207 22.70433 22.74862 22.79397 31.33542 31.55366 41.45125 41.54025 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 N 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 H -0.199948 -0.231209 -0.401226 0.012350 -0.603152 0.430764 0.304729 0.308420 0.192474 -0.333936 -0.345632 -0.389190 -0.346953 -0.838649 -0.233348 -0.245085 -0.266711 -0.218035 0.262794 0.222587 0.354490 0.235285 0.200045 0.224587 0.281745 0.227549 0.233781 0.234401 0.240080 0.218768 0.223919 0.244304 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 N N C C C C C C C C C C C C C C -0.199948 -0.231209 -0.046737 0.012350 -0.117770 0.430764 0.304729 0.308420 0.192474 -0.098651 -0.145587 -0.164603 -0.065207 -0.142918 0.006733 -0.026317 -0.042792 0.026269 0.00000 1.70645375e-01 1.54730385e+00 -1.75635212e-01 3.10615805e+02 -2.28533343e+01 1.93086104e+02 -5.30197466e+00 2.35008775e+00 1.13333733e+02 -12.1556 -2.6510 0.0001 0.0004 0.0005 7.6270 18.9261 26.7159 49.7839 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 18.6730 26.6315 49.7651 81.8138 104.6725 142.8564 165.1590 184.2119 194.4094 235.6737 263.4080 287.0686 339.3230 371.3251 390.5303 428.8394 438.5926 465.5810 492.6036 511.5064 531.2532 542.5145 569.0712 593.3557 610.3032 644.2099 665.4085 714.2426 728.2273 740.7367 751.4394 769.5194 781.1564 815.7007 823.8764 834.9217 887.6352 923.1728 954.2282 964.0089 970.6004 980.7755 998.9454 1040.6175 1041.3979 1051.1051 1060.3158 1065.6816 1126.2684 1141.8097 1171.7761 1176.7883 1190.2008 1192.5026 1198.5505 1223.6308 1281.7089 1292.2588 1308.4442 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