Gaussian 09 GINC-KIMIK2105 CBGUSER 000121184 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:17,18,19,20,16,15,5,6,11,12,8,14,9,7,13,10,4,3,2,1/E:(1,2)(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s3s4s7;s1s5;s1s6;s2s7s9;s7;s9;s14s15;s8;s8;s14;s2;s5;s5;s6;s6;s8;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12269.inp" -scrdir="/scratch/" chk=000121184.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121184 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 13 20 10 5 6 10 11 21 22 12 23 24 10 13 14 9 17 18 25 13 15 26 27 28 29 16 19 16 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4297 1.4302 1.3648 1.4252 1.2303 1.468 1.462 1.3959 1.5241 1.0915 1.0963 1.5217 1.0964 1.0942 1.4691 1.3948 1.3948 1.4934 1.5396 1.5397 1.096 1.3949 1.3949 1.0944 1.0966 1.0965 1.0943 1.395 1.4943 1.3948 1.0864 1.0869 1.0954 1.0955 1.0955 1.0957 1.0955 1.0953 1.0947 1.0949 1.0955 1.0932 1.0947 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 13 5 5 6 4 4 4 11 11 21 4 4 4 12 12 23 10 10 13 9 9 9 17 17 18 8 8 13 3 3 4 1 1 1 5 5 26 1 1 1 6 6 28 2 2 7 7 7 16 9 9 16 14 14 15 8 8 8 32 32 33 8 8 8 35 35 36 14 14 14 38 38 39 2 2 2 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 20 6 10 10 11 21 22 21 22 22 12 23 24 23 24 24 13 14 14 17 18 25 18 25 25 13 15 15 4 7 7 5 26 27 26 27 27 6 28 29 28 29 29 7 9 9 16 19 19 16 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 111.0189 116.9413 114.3705 125.7574 119.7893 110.2255 112.2257 106.2167 110.0836 109.9912 107.993 110.4191 106.4115 111.1417 110.1628 110.5269 108.0699 119.8288 120.1707 120.0005 112.4124 112.4109 110.4264 109.8994 105.9098 105.3492 120.8273 119.1663 120.0063 125.5749 116.2943 118.13 110.5325 107.9038 109.2065 110.0522 111.2468 107.7984 110.1209 109.2696 107.9124 111.4398 110.13 107.8738 120.2335 119.7686 119.9979 120.0007 121.2183 118.781 119.9926 121.362 118.6453 120.0019 120.9682 119.0299 112.0229 110.4867 110.8931 107.6086 107.8246 107.8378 110.7893 110.5149 112.0494 107.8456 107.8502 107.627 110.5756 110.6441 111.7838 109.3756 107.2737 107.0559 110.2543 111.7758 108.1245 109.7489 108.3707 108.4742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 12 11 11 11 20 20 13 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 13 13 14 14 10 10 14 14 10 10 13 13 17 17 18 18 25 25 9 9 9 18 18 18 25 25 25 9 9 9 17 17 17 25 25 25 8 8 15 15 8 8 13 13 7 7 19 19 7 7 7 16 16 16 9 9 30 30 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 15 15 15 15 11 11 11 12 12 12 13 13 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 16 16 16 16 5 26 27 6 28 29 7 9 41 42 43 11 21 22 11 21 22 12 23 24 12 23 24 3 7 3 7 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 3 4 3 4 2 9 2 9 16 19 16 19 13 15 13 15 13 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 7 2 7 16 30 16 30 15 31 15 31 38 39 40 38 39 40 14 31 14 31 -61.5414 178.0764 61.1592 61.8534 -60.8619 -177.9075 -89.9924 89.9718 80.293 -42.0683 -161.3958 -49.7274 -172.8119 69.3896 133.6087 10.5242 -107.2743 50.3328 -69.2097 173.3656 -132.7864 107.671 -9.7537 179.9959 0.3262 3.4977 -176.1721 53.9893 173.0779 -67.5129 178.3165 -62.5948 56.8143 -62.8019 56.2867 175.6959 -54.9725 66.4578 -173.8638 62.2763 -176.2934 -56.615 -178.3626 -56.9323 62.746 90.259 -90.0406 -89.7047 89.9956 0.0077 -179.9565 179.9715 0.0074 179.9546 -0.0528 -0.0091 179.9835 -117.6691 62.3031 117.6964 -62.3314 0.366 -179.6618 -65.4166 174.6177 55.1035 60.5897 -59.376 -178.8903 173.912 53.9463 -65.568 -55.3048 -174.7801 65.1939 178.6881 59.2128 -60.8132 65.0052 -54.4702 -174.4961 0.0093 179.9736 -179.9626 0.0017 -179.9815 0.0319 -0.0091 -179.9957 0.0017 179.9688 -179.991 -0.0239 -63.327 58.0126 177.2284 116.6656 -121.9948 -2.7789 0.0074 -179.9604 179.9944 0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12562 LenP2D= 40049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.36D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00231 0.00246 0.00296 0.00455 0.00785 0.01006 0.01218 0.01319 0.01553 0.01664 0.01784 0.01825 0.01966 0.02094 0.02154 0.02156 0.02159 0.02165 0.02641 0.02785 0.03474 0.03953 0.04311 0.04558 0.04794 0.05113 0.05223 0.05366 0.05401 0.05475 0.05495 0.05633 0.05771 0.05833 0.06352 0.06461 0.07164 0.07330 0.08951 0.08972 0.09056 0.09118 0.10267 0.10770 0.10933 0.11570 0.11663 0.13275 0.14858 0.15264 0.15990 0.15994 0.16000 0.16001 0.16002 0.16003 0.16009 0.16038 0.16056 0.16074 0.16149 0.16184 0.16290 0.16854 0.16963 0.18214 0.21072 0.22477 0.23212 0.24622 0.24897 0.24946 0.25035 0.25100 0.25311 0.25862 0.26632 0.28269 0.28700 0.28782 0.29241 0.30412 0.32955 0.33465 0.34038 0.34094 0.34108 0.34111 0.34124 0.34159 0.34184 0.34188 0.34194 0.34196 0.34200 0.34231 0.34251 0.34265 0.34297 0.34312 0.34342 0.34390 0.34458 0.34654 0.34849 0.35110 0.35204 0.35268 0.35351 0.36608 0.37216 0.39992 0.40800 0.42523 0.43111 0.46385 0.46549 0.46767 0.48280 0.49262 0.50357 0.89906 RFO step: Lambda=-1.07600977D-08. 1 2 0.00060277 0.00000020 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.78770 2.78672 2.69684 2.80257 2.41432 2.79345 2.79682 2.61812 2.91866 2.08140 2.09468 2.91390 2.09280 2.08429 2.86422 2.68010 2.68684 2.89093 2.93468 2.93226 2.08971 2.68298 2.67853 2.08324 2.09682 2.09985 2.08314 2.67662 2.86903 2.66615 2.07227 2.07145 2.09043 2.09014 2.08900 2.08765 2.08971 2.09026 2.09120 2.08902 2.08426 2.08910 2.09278 2.08075 1.92506 1.98562 1.98581 2.19115 2.09435 1.90846 1.91954 1.89932 1.92959 1.90783 1.89877 1.90915 1.90182 1.88439 1.91369 1.94490 1.90924 2.08214 2.09958 2.09803 1.94183 1.94721 1.87154 1.93264 1.89042 1.87707 2.12267 2.12209 2.03843 2.12847 2.10172 2.05271 1.93334 1.83850 1.92573 1.93891 1.90622 1.92055 1.93840 1.91655 1.83985 1.91471 1.93964 1.91346 2.05701 2.09254 2.13246 2.05722 2.10954 2.11638 2.12259 2.08031 2.08028 2.11736 2.07666 2.08916 1.93931 1.92945 1.94450 1.88177 1.87756 1.88893 1.93946 1.92612 1.94480 1.88897 1.88316 1.87914 1.94873 1.93148 1.93980 1.86361 1.88479 1.89264 1.92936 1.92846 1.84352 1.91655 1.92789 1.91705 -1.03198 -3.13000 1.08104 1.02940 -1.09149 3.13184 -1.54429 1.64820 1.02644 -1.09876 3.11213 -0.96080 -3.08274 1.12206 2.01475 -0.10720 -2.18559 0.95586 -1.13601 3.07512 -2.02981 2.16150 0.08945 -3.03156 0.13556 -0.06552 3.10160 0.98010 3.01712 -1.14442 3.09597 -1.15019 0.97145 -1.09749 0.93954 3.06118 -0.97141 1.15055 -3.01373 1.11315 -3.04807 -0.92917 -3.05369 -0.93172 1.18718 1.66760 -1.49911 -1.38511 1.73136 0.11456 -3.07917 -3.11584 -0.02638 3.07525 -0.05720 0.02335 -3.10909 -1.98865 1.15323 2.12667 -1.01463 0.07559 -3.06571 -1.10586 3.08864 0.98752 1.07022 -1.01846 -3.11958 3.12449 1.03581 -1.06531 -0.99955 -3.09517 1.10125 3.11061 1.01499 -1.07178 1.04820 -1.04743 -3.13420 -0.04090 -3.12933 3.10041 0.01199 -3.13744 0.00069 0.00443 -3.14062 -0.00743 3.13664 3.12498 -0.01414 -1.02300 1.05035 -3.12879 2.12805 -2.08178 0.02226 -0.00660 3.13250 3.13845 -0.00563 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 -0.00002 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 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-0.00001 -0.00006 -0.00008 -0.00007 0.00004 0.00003 0.00003 0.00009 0.00008 0.00008 0.00021 0.00020 0.00014 0.00014 -0.00007 -0.00009 -0.00007 -0.00005 -0.00007 -0.00004 -0.00008 -0.00010 -0.00007 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00007 -0.00010 -0.00009 -0.00006 -0.00011 -0.00004 -0.00008 0.00010 0.00013 0.00007 0.00010 -0.00006 -0.00011 -0.00007 -0.00012 -0.00008 -0.00013 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00006 0.00006 0.00007 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00009 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00036 0.00036 0.00034 0.00039 0.00039 0.00037 -0.00005 -0.00005 0.00000 0.00000 0.00004 -0.00005 0.00003 -0.00016 0.00002 0.00003 0.00004 0.00001 0.00004 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00020 0.00002 0.00004 -0.00006 -0.00009 -0.00005 -0.00004 -0.00007 -0.00003 -0.00004 -0.00007 -0.00003 -0.00010 -0.00008 -0.00009 -0.00015 -0.00013 -0.00014 -0.00006 -0.00004 -0.00005 0.00013 0.00011 0.00024 0.00022 0.00001 0.00006 -0.00011 -0.00006 -0.00004 0.00002 0.00006 0.00013 -0.00091 -0.00078 -0.00095 -0.00083 -0.00088 -0.00075 0.00003 0.00003 0.00007 -0.00005 -0.00004 -0.00001 0.00001 0.00002 0.00005 -0.00005 -0.00006 -0.00010 -0.00010 -0.00011 -0.00014 -0.00015 -0.00016 -0.00020 0.00018 0.00013 0.00007 0.00001 -0.00009 -0.00012 0.00003 -0.00001 -0.00003 -0.00001 -0.00009 -0.00007 0.00089 0.00084 0.00084 0.00096 0.00090 0.00091 -0.00002 -0.00004 0.00002 0.00000 2.78774 2.78667 2.69687 2.80241 2.41434 2.79348 2.79685 2.61813 2.91870 2.08139 2.09467 2.91395 2.09279 2.08428 2.86426 2.68010 2.68685 2.89095 2.93464 2.93230 2.08970 2.68298 2.67854 2.08324 2.09680 2.09985 2.08314 2.67663 2.86903 2.66614 2.07227 2.07145 2.09043 2.09014 2.08900 2.08765 2.08971 2.09026 2.09120 2.08903 2.08425 2.08913 2.09281 2.08076 1.92512 1.98567 1.98577 2.19124 2.09429 1.90847 1.91955 1.89931 1.92959 1.90781 1.89878 1.90910 1.90181 1.88437 1.91366 1.94493 1.90931 2.08221 2.09950 2.09802 1.94191 1.94707 1.87152 1.93271 1.89042 1.87709 2.12268 2.12209 2.03842 2.12844 2.10169 2.05277 1.93334 1.83847 1.92575 1.93893 1.90618 1.92060 1.93839 1.91659 1.83985 1.91468 1.93963 1.91348 2.05708 2.09246 2.13248 2.05721 2.10954 2.11639 2.12259 2.08029 2.08030 2.11737 2.07665 2.08917 1.93938 1.92944 1.94447 1.88173 1.87756 1.88892 1.93944 1.92616 1.94475 1.88897 1.88316 1.87918 1.94874 1.93146 1.93980 1.86357 1.88483 1.89266 1.92946 1.92852 1.84356 1.91641 1.92789 1.91701 -1.03189 -3.12990 1.08109 1.02939 -1.09148 3.13182 -1.54443 1.64801 1.02733 -1.09780 3.11309 -0.96088 -3.08285 1.12194 2.01451 -0.10745 -2.18585 0.95600 -1.13581 3.07526 -2.02954 2.16184 0.08972 -3.03139 0.13576 -0.06550 3.10164 0.98003 3.01703 -1.14448 3.09593 -1.15026 0.97142 -1.09753 0.93946 3.06114 -0.97151 1.15047 -3.01382 1.11300 -3.04820 -0.92931 -3.05375 -0.93176 1.18713 1.66773 -1.49900 -1.38487 1.73158 0.11457 -3.07912 -3.11594 -0.02644 3.07520 -0.05718 0.02342 -3.10896 -1.98956 1.15245 2.12572 -1.01546 0.07471 -3.06647 -1.10583 3.08868 0.98759 1.07017 -1.01850 -3.11959 3.12451 1.03583 -1.06526 -0.99960 -3.09523 1.10115 3.11052 1.01488 -1.07192 1.04805 -1.04759 -3.13439 -0.04072 -3.12920 3.10048 0.01200 -3.13753 0.00057 0.00445 -3.14063 -0.00746 3.13663 3.12488 -0.01421 -1.02211 1.05119 -3.12794 2.12901 -2.08088 0.02317 -0.00662 3.13246 3.13847 -0.00564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002407 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.622123e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 13 20 10 5 6 10 11 21 22 12 23 24 10 13 14 9 17 18 25 13 15 26 27 28 29 16 19 16 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4752 1.4747 1.4271 1.4831 1.2776 1.4782 1.48 1.3854 1.5445 1.1014 1.1085 1.542 1.1075 1.103 1.5157 1.4182 1.4218 1.5298 1.553 1.5517 1.1058 1.4198 1.4174 1.1024 1.1096 1.1112 1.1023 1.4164 1.5182 1.4109 1.0966 1.0962 1.1062 1.1061 1.1055 1.1047 1.1058 1.1061 1.1066 1.1055 1.1029 1.1055 1.1075 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 13 5 5 6 4 4 4 11 11 21 4 4 4 12 12 23 10 10 13 9 9 9 17 17 18 8 8 13 3 3 4 1 1 1 5 5 26 1 1 1 6 6 28 2 2 7 7 7 16 9 9 16 14 14 15 8 8 8 32 32 33 8 8 8 35 35 36 14 14 14 38 38 39 2 2 2 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 20 6 10 10 11 21 22 21 22 22 12 23 24 23 24 24 13 14 14 17 18 25 18 25 25 13 15 15 4 7 7 5 26 27 26 27 27 6 28 29 28 29 29 7 9 9 16 19 19 16 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 110.298 113.7677 113.7787 125.5439 119.9975 109.3469 109.9818 108.8229 110.5573 109.3107 108.7915 109.3861 108.9663 107.9677 109.6463 111.4343 109.3913 119.2976 120.2968 120.2083 111.2588 111.5667 107.2315 110.7322 108.313 107.5481 121.6199 121.5866 116.7935 121.9525 120.4198 117.6114 110.7723 105.3383 110.3365 111.0916 109.2186 110.0395 111.062 109.8101 105.4158 109.7051 111.1331 109.6334 117.8583 119.8937 122.1808 117.8701 120.8679 121.2599 121.6153 119.193 119.1914 121.3158 118.9839 119.7001 111.1141 110.5493 111.4114 107.8172 107.5762 108.2279 111.1226 110.3588 111.4289 108.2299 107.8971 107.6668 111.6538 110.6657 111.1424 106.777 107.9908 108.4404 110.5443 110.4928 105.6262 109.8103 110.4597 109.8387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 11 11 11 20 20 13 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 13 13 14 14 10 10 14 14 10 10 13 13 17 17 18 18 25 25 9 9 9 18 18 18 25 25 25 9 9 9 17 17 17 25 25 25 8 8 15 15 8 8 13 13 7 7 19 19 7 7 7 16 16 16 9 9 30 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 15 15 15 11 11 11 12 12 12 13 13 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 16 16 16 5 26 27 6 28 29 7 9 41 42 43 11 21 22 11 21 22 12 23 24 12 23 24 3 7 3 7 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 3 4 3 4 2 9 2 9 16 19 16 19 13 15 13 15 13 15 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 7 2 7 16 30 16 30 15 31 15 31 38 39 40 38 39 40 14 31 14 -59.1283 -179.3358 61.9393 58.98 -62.538 179.4412 -88.4816 94.4348 58.8109 -62.9544 178.3118 -55.0496 -176.6282 64.2891 115.4364 -6.1422 -125.2249 54.7668 -65.0886 176.1914 -116.2994 123.8451 5.1252 -173.6956 7.767 -3.754 177.7086 56.1554 172.8684 -65.5707 177.3859 -65.9012 55.6598 -62.8814 53.8315 175.3925 -55.6578 65.9217 -172.6742 63.779 -174.6415 -53.2374 -174.9633 -53.3838 68.0203 95.5464 -85.8927 -79.361 99.1998 6.5637 -176.4236 -178.5243 -1.5116 176.1988 -3.2772 1.338 -178.138 -113.9414 66.0753 121.849 -58.1343 4.3309 -175.6525 -63.3611 176.9662 56.5809 61.3192 -58.3536 -178.7389 179.0201 59.3474 -61.0379 -57.2699 -177.3403 63.0967 178.225 58.1545 -61.4084 60.0572 -60.0133 -179.5762 -2.3436 -179.2971 177.6405 0.6869 -179.7623 0.0396 0.2536 -179.9445 -0.4258 179.716 179.048 -0.8102 -58.6137 60.1807 -179.2663 121.9282 -119.2774 1.2756 -0.378 179.4792 179.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85947 0.94250 0.88165 1.06975 1.35309 1.02518 0.27137 0.48307 0.20635 1.13213 0.85962 0.92674 0.88996 1.33224 1.13590 1.02791 0.45030 0.32191 0.19673 1.13244 0.85923 0.96815 0.85615 1.30157 1.05032 1.05480 0.43887 0.37869 0.21517 1.15919 0.83107 0.82068 0.68114 0.96282 1.15392 0.96850 0.06957 0.42373 0.06442 1.17425 0.81418 0.73592 0.61167 0.97318 0.91362 0.78166 0.17711 0.10566 0.07065 1.17422 0.81421 0.73409 0.60613 0.79261 0.91652 0.96780 0.06973 0.10573 0.19459 1.17420 0.81366 0.75160 0.40344 0.90724 0.92465 0.83677 0.01268 -0.03878 0.16338 1.17423 0.81407 0.72026 0.60327 0.87754 0.90449 0.87370 0.05581 0.16900 0.06206 1.17430 0.81378 0.75309 0.39643 0.90077 0.91257 0.81511 -0.24524 -0.11854 0.09692 1.17441 0.81379 0.78552 0.27810 0.90308 0.76437 0.86799 0.11116 0.15556 0.05425 1.17433 0.81415 0.74635 0.58987 0.74577 0.91961 0.95765 0.06594 0.11460 0.19130 1.17433 0.81416 0.74677 0.58764 0.97252 0.91832 0.73194 0.19837 0.11480 0.05737 1.17431 0.81368 0.76303 0.33625 0.93575 0.80419 0.84617 0.10616 0.07480 0.17635 1.17433 0.81381 0.75519 0.38878 0.90904 0.89751 0.80621 -0.08041 -0.14702 0.10606 1.17432 0.81393 0.75087 0.54338 0.92261 0.91267 0.80643 0.22343 0.07183 0.21627 1.17433 0.81396 0.74886 0.55643 0.90533 0.92419 0.81110 0.11689 0.22730 0.23636 1.17424 0.81427 0.72752 0.68519 0.88122 0.92373 0.90942 0.16585 0.21713 0.21208 1.17424 0.81427 0.72769 0.68509 0.92155 0.91853 0.87423 0.24176 0.21479 0.14112 1.17413 0.81423 0.72278 0.73037 0.92159 0.89808 0.94056 0.22102 0.18255 0.24034 1.17429 0.81427 0.74750 0.67527 0.97103 0.97944 0.71363 0.19633 0.20509 0.06474 0.51391 0.23695 0.51719 0.25721 0.51666 0.25501 0.50906 0.23308 0.52081 0.23134 0.51881 0.25640 0.51751 0.27203 0.51837 0.27803 0.51895 0.25510 0.52128 0.23354 0.52149 0.23779 0.51600 0.26944 0.51555 0.26753 0.51564 0.26431 0.51483 0.25760 0.51552 0.26781 0.51613 0.27286 0.51440 0.25694 0.51072 0.23106 0.51556 0.25231 0.51622 0.22701 0.51900 0.26504 0.51831 0.25525 1.1537 0.3947 1.3201 1.7970 -117.4237 -116.7082 -122.1670 3.2515 2.8533 -9.1107 1.3426 2.0581 -3.4007 3.2515 2.8533 -9.1107 12.7488 -22.5190 4.1236 5.0768 -18.3303 -33.4396 4.6687 15.3038 1.2245 5.5014 -5281.3747 -1623.8277 -1077.3781 54.3093 241.4295 -44.5462 -23.6503 -61.5586 -18.6399 -1158.8625 -1080.0025 -450.1375 -79.9404 12.8064 -24.3161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:17,18,19,20,16,15,5,6,11,12,8,14,9,7,13,10,4,3,2,1/E:(1,2)(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s3s4s7;s1s5;s1s6;s2s7s9;s7;s9;s14s15;s8;s8;s14;s2;s5;s5;s6;s6;s8;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611973 0.000000 4.842443 3.514196 0.000000 2.871444 3.317823 2.329209 0.000000 2.485505 3.472066 3.707491 1.478229 0.000000 2.487308 4.384792 2.809556 1.480012 2.477874 0.000000 5.012921 2.437133 2.427037 2.482589 2.955614 3.857955 0.000000 7.153939 2.934278 5.810953 5.766445 5.556313 7.077962 3.889565 0.000000 6.469671 2.464151 4.615500 4.625395 4.551343 6.017834 2.484358 1.529816 0.000000 4.117006 2.831308 1.277601 1.385449 2.546715 2.481981 1.515680 5.104347 3.855560 0.000000 1.475189 3.583196 4.557380 2.466443 1.544490 2.896100 4.042364 5.841735 5.186973 3.552367 0.000000 1.474671 4.459129 3.881472 2.466401 2.893515 1.541969 4.728705 7.277544 6.487245 3.508348 2.420777 0.000000 5.261098 1.427105 3.341714 3.309418 3.460900 4.646141 1.418248 2.575571 1.419774 2.532295 4.111646 5.130587 0.000000 6.084098 3.747540 3.242681 3.429604 3.781628 4.769836 1.421814 4.419908 2.890093 2.548168 5.102680 5.856378 2.462144 0.000000 7.297585 3.732621 5.061191 5.157577 5.086062 6.605569 2.814849 2.573123 1.417420 4.328422 6.014186 7.318055 2.416431 2.464560 0.000000 7.137216 4.223911 4.512034 4.682552 4.772203 6.090384 2.431170 3.876189 2.469060 3.829460 5.982558 7.056277 2.797797 1.416404 1.410866 0.000000 8.478051 3.980441 6.479229 6.902045 6.906600 8.168012 4.813929 1.552963 2.544570 6.021469 7.241355 8.431318 3.609218 5.188512 3.189702 4.489197 0.000000 7.667230 4.057487 7.012255 6.569042 6.028935 7.926622 4.855388 1.551687 2.548178 6.128327 6.247960 8.059742 3.671079 5.195493 3.127467 4.450337 2.554508 0.000000 6.430240 4.994021 3.390679 3.670320 4.214972 4.738624 2.557652 5.937965 4.408173 2.966331 5.696210 6.083913 3.858322 1.518226 3.859334 2.557931 6.654344 6.671694 0.000000 5.368154 1.483058 3.485960 4.070171 4.616023 4.840935 3.247635 3.589782 3.328928 3.339009 4.642524 4.866744 2.437641 4.520073 4.556097 5.032962 4.127199 4.965341 5.655568 0.000000 3.439800 3.086934 3.936541 2.123927 1.101429 3.422574 2.455746 4.680380 3.655758 2.664121 2.189358 3.878975 2.783093 3.163393 4.119957 3.920294 6.068949 5.047008 3.881853 4.417847 0.000000 2.758048 4.561443 4.357977 2.114514 1.108454 2.760395 3.714385 6.470742 5.400162 3.272951 2.178625 3.310970 4.407039 4.234650 5.730499 5.234414 7.838174 6.809734 4.347986 5.701537 1.796767 0.000000 2.772682 5.319577 3.583778 2.117150 2.768986 1.107460 4.492666 7.869357 6.731647 3.217227 3.327531 2.180005 5.425362 5.167255 7.164845 6.502647 9.013817 8.603642 4.871506 5.892341 3.769718 2.589326 0.000000 3.447935 4.634519 2.303507 2.100972 3.406073 1.102960 4.030118 7.365393 6.277040 2.519439 3.871436 2.199364 4.879948 4.910270 6.844175 6.277129 8.289563 8.378204 4.775126 4.777818 4.214564 3.754619 1.803911 0.000000 6.578997 2.383667 5.661832 5.524412 5.322604 6.709321 4.023971 1.105825 2.136695 4.981614 5.341773 6.700296 2.607642 4.863264 3.446116 4.605023 2.171112 2.159928 6.354396 2.956583 4.588982 6.321894 7.575551 7.007950 0.000000 2.061996 4.291003 5.591813 3.429224 2.196857 3.876868 4.789855 6.153265 5.626748 4.511477 1.102405 3.342873 4.752762 5.720386 6.402226 6.446604 7.637346 6.291506 6.340208 5.472084 2.583537 2.491584 4.115748 4.905266 5.680152 0.000000 2.131922 2.761908 4.417103 2.755316 2.178274 3.303441 3.854787 5.123854 4.659813 3.492066 1.109589 2.696251 3.594450 5.090043 5.690379 5.870855 6.467551 5.647435 5.911175 3.749790 2.493225 3.091699 4.006813 4.079177 4.484452 1.812402 0.000000 2.126049 3.863205 3.706780 2.765818 3.308361 2.183547 4.599768 6.761365 6.118349 3.458516 2.693872 1.111191 4.763944 5.877810 7.099645 7.002119 7.818089 7.657557 6.309040 4.037898 4.101324 3.999795 3.097465 2.499645 6.082337 3.676067 2.491140 0.000000 2.062539 5.511514 4.644177 3.429577 3.874117 2.195110 5.759590 8.358701 7.579848 4.452367 3.343647 1.102349 6.212013 6.838394 8.398320 8.084266 9.487392 9.145249 6.925833 5.792389 4.909965 4.097001 2.491092 2.609256 7.749624 4.115273 3.680691 1.809162 0.000000 8.278925 4.629721 6.131812 6.232457 6.067831 7.688857 3.911291 2.775220 2.174365 5.424876 6.944258 8.369068 3.415996 3.448196 1.096595 2.168466 3.087156 2.965031 4.725652 5.400218 5.051091 6.670217 8.228872 7.940738 3.823821 7.234675 6.601089 8.134854 9.456301 0.000000 8.026951 5.320062 5.317873 5.529428 5.599557 6.895151 3.425392 4.746019 3.454845 4.713806 6.895033 7.959929 3.893910 2.170820 2.173619 1.096165 5.208003 5.147232 2.756369 6.097654 4.762927 5.907592 7.191585 7.062560 5.573958 7.303932 6.872804 7.981111 8.957591 2.488825 0.000000 9.169931 4.757420 6.908708 7.387595 7.382390 8.722360 5.110630 2.207501 2.838828 6.448280 7.890637 9.133136 4.092823 5.181717 2.961167 4.235028 1.106208 2.826163 6.582445 4.992764 6.470737 8.229191 9.496861 8.836523 3.101355 8.258995 7.216850 8.601136 10.205247 2.529745 4.750809 0.000000 9.066466 4.639339 7.398901 7.744868 7.673709 8.965295 5.798699 2.200203 3.504818 6.940623 7.835032 9.081237 4.510629 6.254138 4.213929 5.554528 1.106054 2.793576 7.734801 4.699971 6.852386 8.630714 9.843573 9.112067 2.510791 8.159955 6.987514 8.402615 10.119061 4.004624 6.255186 1.787681 0.000000 8.414589 3.806054 5.947879 6.706349 6.941634 7.877140 4.638101 2.210687 2.789575 5.695268 7.298589 8.178631 3.526629 5.100426 3.498649 4.597126 1.105450 3.525707 6.493793 3.584534 6.217987 7.916288 8.780049 7.858772 2.534414 7.838031 6.487657 7.497575 9.195931 3.613643 5.359190 1.784449 1.791727 0.000000 6.947186 3.937674 6.906512 6.103067 5.354615 7.438852 4.711491 2.205369 2.794899 5.886156 5.496589 7.503308 3.632450 5.115178 3.404701 4.536219 3.522944 1.104735 6.527424 5.086608 4.375944 6.065670 8.040554 8.015727 2.510383 5.403847 4.997045 7.201883 8.575443 3.439091 5.263316 3.847473 3.805583 4.384279 0.000000 8.308329 4.705393 7.872440 7.447423 6.888790 8.744473 5.832532 2.196474 3.505634 7.033660 6.921023 8.735250 4.559540 6.258892 4.164763 5.521461 2.788599 1.105826 7.748934 5.454778 5.959482 7.702171 9.466922 9.193260 2.499184 6.907796 6.230969 8.252669 9.797182 3.908244 6.202793 3.159939 2.570779 3.804916 1.790985 0.000000 8.397649 4.826862 7.431909 7.067521 6.537440 8.489961 5.154039 2.210284 2.845986 6.554447 6.954939 8.779610 4.152513 5.192004 2.895520 4.195630 2.831272 1.106118 6.603432 5.732804 5.486333 7.218435 9.095208 8.924974 3.095737 6.983281 6.464332 8.451531 9.877217 2.377767 4.684749 2.653371 3.168882 3.852580 1.787450 1.785712 0.000000 5.793453 5.205028 3.536275 3.218306 3.633992 4.173071 2.879995 6.440115 4.934422 2.943894 5.166097 5.547483 4.228974 2.183920 4.523831 3.305290 7.342153 7.062809 1.106616 6.001981 3.478345 3.532549 4.101543 4.368999 6.753670 5.753769 5.574014 5.951358 6.329368 5.419779 3.542147 7.351791 8.387545 7.240387 6.749224 8.141806 7.064509 0.000000 6.637267 5.197781 2.890011 3.792489 4.674788 4.632056 2.874376 6.402005 4.900124 2.907173 6.079560 6.046788 4.202165 2.170642 4.490613 3.278425 6.974830 7.325634 1.105464 5.586705 4.519939 4.876043 4.824958 4.414180 6.738372 6.856819 6.232539 6.213266 6.807618 5.384717 3.516438 6.954514 8.059007 6.640393 7.262350 8.365616 7.322158 1.775631 0.000000 7.424857 5.888240 4.443338 4.730167 5.133718 5.792843 3.472331 6.417624 4.913781 4.057791 6.639679 7.148588 4.636613 2.174727 4.066150 2.657405 7.032184 7.022551 1.102940 6.569443 4.700272 5.160046 5.836060 5.837579 6.980833 7.192191 6.882129 7.400964 7.978898 4.735553 2.392836 6.788780 8.123340 6.940662 6.928426 8.113915 6.781196 1.787465 1.791613 0.000000 5.396017 2.138300 2.613483 3.741152 4.617285 4.375981 3.043830 4.363534 3.782823 2.821333 4.852848 4.634460 2.713097 4.257775 4.790769 4.982039 4.800670 5.783132 5.172216 1.105506 4.558154 5.632503 5.425446 4.095403 3.907774 5.808182 4.122992 3.864465 5.495274 5.717154 5.994047 5.532156 5.494227 4.125629 5.900797 6.375466 6.436630 5.543941 4.912939 6.123452 0.000000 6.426665 2.139134 4.242659 5.027044 5.514230 5.890805 3.748645 3.145809 3.180935 4.151971 5.603473 5.971724 2.744522 4.826622 4.383302 5.064429 3.306425 4.626775 6.068499 1.107451 5.156187 6.592483 6.922660 5.789447 2.603654 6.353913 4.687793 5.140483 6.899114 5.066429 6.080568 4.205483 3.818938 2.626515 4.982626 5.011922 5.346518 6.570774 6.010433 6.869730 1.810645 0.000000 5.150875 2.071610 4.116107 4.447140 4.914133 4.976370 4.138273 4.261186 4.227614 3.991367 4.594680 4.666007 3.338272 5.485534 5.532797 6.048923 4.836806 5.508691 6.570239 1.101087 4.869947 6.006926 6.061179 4.948335 3.409915 5.395306 3.596582 3.692462 5.496744 6.350372 7.128584 5.802142 5.220200 4.344700 5.543447 5.851843 6.395695 6.801587 6.490333 7.530950 1.812600 1.807347 0.000000 0.5149912 0.2355747 0.2014695 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= 239 240 240 240 241 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12576 LenP2D= 40090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.71D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.310767047507 -902.296283926606 0.014483120901 -902.544653212137 -0.248369285531 -902.591236146597 -0.046582934460 -902.706264951654 -0.115028805058 -902.710897140284 -0.004632188629 -902.712173234563 -0.001276094279 -902.712387061545 -0.000213826982 -902.712392421141 -0.000005359596 -902.712668764784 -0.000276343643 -902.712669674092 -0.000000909308 -902.712669497679 0.000000176413 -902.712669855207 -0.000000357528 -902.712669892946 -0.000000037739 -902.712669894848 -0.000000001902 -902.712669895077 -0.000000000229 -902.712669895117 -0.000000000040 -902.712669895 17 8.996910515287e+02 -5.447671488405e+03 1.974130130917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 2818572288 MDV= 2356850890 LenX= 2356850890 LenY= 2356789933 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.53889548e-01 1.55285954e-01 5.19361825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026296788 0.006336709 0.019676013 -0.017876794 0.031354972 0.013396601 -0.023419779 -0.012515589 -0.062353301 0.016120343 -0.000160241 -0.016852744 0.002458756 -0.005413094 -0.002538974 -0.002021843 -0.003436126 -0.002834204 0.001222003 0.004872250 0.018279182 0.014927107 0.017077830 -0.000295686 0.015569108 0.008326516 0.002190257 -0.002013416 0.016323945 0.044406745 0.010528612 0.001097254 0.006913363 -0.004429826 -0.003141627 -0.011758854 0.008194677 -0.020587242 0.004610180 -0.000710375 -0.016818976 0.005692018 0.000652452 -0.008243841 0.004722099 0.010336666 -0.001147955 0.003196958 0.000528439 -0.001167340 -0.002102538 -0.001952821 0.000124164 0.002568686 -0.003853100 -0.006963269 -0.000131675 0.000119604 0.005306905 -0.020890578 0.007575755 -0.000602325 -0.002103335 -0.004603279 -0.003439439 0.010101908 -0.010062543 -0.004331190 0.002199411 0.005276729 -0.002042477 -0.005427437 -0.007454429 0.002220667 -0.003223274 -0.003137954 0.000166340 0.005718216 0.008366703 0.005449827 -0.005441484 0.006645522 0.005344385 -0.007410999 -0.006332719 -0.000129522 0.001474781 0.006377340 0.002568304 0.001902147 -0.000971797 -0.006330997 0.001547015 0.003142726 -0.005385206 0.003013057 0.004086893 0.005557878 -0.000048821 -0.000696710 -0.002603850 -0.006367609 -0.004889407 0.001371842 0.003739465 0.004128521 0.005226397 -0.000588617 0.003274803 -0.005423432 0.003310261 -0.009133927 -0.000825596 0.001420368 -0.005906793 -0.001223887 -0.005146105 0.003035017 -0.003026037 0.002741373 -0.003938754 -0.006465715 -0.006054260 0.007670008 -0.003878255 -0.002326544 -0.000534730 0.006577043 0.001076937 0.062353301 0.010677851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.736839676217 -902.736860549348 -0.000020873131 -902.736860105909 0.000000443439 -902.736860641275 -0.000000535366 -902.736860667552 -0.000000026277 -902.736860672459 -0.000000004907 -902.736860673472 -0.000000001013 -902.736860673476 -0.000000000004 -902.736860673501 -0.000000000025 -902.736860674 9 8.982471572822e+02 -5.420727939024e+03 1.961632736730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 2818572288 MDV= 2356850890 LenX= 2356850890 LenY= 2356789933 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777576 -18.763554 -18.729996 -14.035469 -9.999263 -9.959129 -9.945719 -9.942902 -9.939435 -9.938915 -9.932218 -9.920925 -9.916375 -9.913138 -9.907815 -9.906267 -9.904266 -9.890028 -9.885658 -9.884310 -0.952136 -0.943545 -0.932713 -0.853698 -0.785048 -0.734864 -0.710590 -0.689078 -0.686220 -0.656764 -0.628757 -0.616152 -0.614321 -0.599360 -0.571408 -0.549467 -0.535770 -0.512915 -0.490409 -0.457507 -0.448295 -0.446691 -0.429681 -0.424834 -0.423975 -0.412773 -0.400942 -0.398131 -0.388119 -0.385560 -0.384748 -0.373421 -0.371023 -0.363034 -0.359623 -0.354894 -0.345130 -0.339454 -0.337046 -0.328335 -0.325444 -0.321802 -0.316546 -0.311767 -0.298721 -0.293363 -0.287462 -0.278467 -0.265681 -0.228289 -0.224968 -0.220892 -0.210128 -0.196749 -0.191544 -0.045482 -0.033868 -0.023989 0.041012 0.049390 0.075530 0.081647 0.085365 0.087792 0.095268 0.102980 0.108579 0.113157 0.116376 0.122577 0.123220 0.128482 0.132158 0.134385 0.141839 0.146907 0.149633 0.155052 0.159293 0.162466 0.167919 0.170218 0.171751 0.174892 0.176606 0.178231 0.184037 0.190674 0.197822 0.204536 0.207642 0.209094 0.213733 0.223019 0.226067 0.231134 0.236290 0.244051 0.253910 0.261609 0.269726 0.277559 0.282565 0.287712 0.291590 0.292982 0.303542 0.308200 0.311385 0.314754 0.325712 0.326363 0.331998 0.343984 0.349339 0.353521 0.361305 0.365875 0.372007 0.378234 0.382554 0.389950 0.400340 0.406632 0.412587 0.418752 0.422650 0.435770 0.442226 0.449082 0.457717 0.460381 0.467620 0.486773 0.492284 0.496549 0.509060 0.520787 0.528477 0.541938 0.556935 0.573736 0.592042 0.605031 0.627032 0.628443 0.637795 0.660393 0.667149 0.693801 0.713173 0.746624 0.754693 0.774128 0.783850 0.814049 0.824935 0.853721 0.863083 0.881663 0.886843 0.899814 0.911926 0.922262 0.942822 0.954526 0.959023 0.969932 0.972771 0.984935 0.995251 1.003198 1.033346 1.051608 1.064316 1.078844 1.085026 1.090030 1.095187 1.105768 1.113943 1.123158 1.130505 1.135577 1.146949 1.159469 1.166156 1.175556 1.188557 1.194120 1.203866 1.216885 1.226786 1.236671 1.250091 1.256696 1.264518 1.281689 1.333054 1.383189 1.457283 1.475177 1.493283 1.694576 1.744012 1.823196 22.319637 22.462206 22.536129 22.541590 22.559180 22.564314 22.595010 22.604564 22.617965 22.631476 22.642738 22.653804 22.686670 22.715807 22.725855 22.825824 31.505378 41.516171 41.576781 41.597990 29.117365 29.118347 29.117497 22.046023 15.955915 15.954626 15.958693 15.958492 15.958230 15.957263 15.957026 15.955128 15.951685 15.953847 15.958636 15.954097 15.954377 15.955463 15.957103 15.957057 2.412298 2.385554 2.498306 2.184227 1.537512 1.439016 1.504069 1.693883 1.480845 1.751768 1.564151 1.555861 1.371453 1.579150 1.600347 1.463586 1.545297 1.430605 1.318199 1.402770 1.231142 1.532251 1.220801 1.696145 1.167755 1.283083 1.242958 1.392738 1.172294 1.075055 1.137638 1.276026 1.150368 1.055819 1.211685 1.787108 1.449896 1.071324 1.304938 1.301652 1.271242 1.504456 1.551950 1.302539 1.377148 1.370727 1.367962 1.482616 2.067638 1.535257 2.116362 2.249069 1.390249 2.185713 2.174210 1.564377 1.566300 2.142313 1.863353 2.045388 1.031198 1.201676 1.491949 1.335427 1.255707 1.507010 1.442671 1.304700 1.179033 1.165618 1.386779 1.118688 1.231860 1.134301 1.190276 1.626917 1.564833 1.165575 1.261532 1.156822 1.116785 1.335662 1.132058 1.458862 1.087689 1.443746 1.101000 1.317218 1.435655 1.223597 1.494996 1.332638 1.438434 1.436778 1.404924 1.402453 1.527032 1.295767 1.414471 1.369551 1.581625 1.402323 1.663691 1.567489 1.562096 1.783441 1.757716 1.798008 1.557388 1.994794 1.772392 1.558268 2.008546 1.506040 1.675282 1.824532 1.728214 1.700657 1.962039 2.276529 1.884383 2.156115 2.025160 2.158979 2.330862 2.454156 2.093669 2.288615 2.199846 2.015993 2.382339 2.240269 1.867038 2.094792 1.899931 2.210278 2.228408 1.771188 1.960892 2.162062 2.293838 2.124771 2.025395 2.385943 2.897806 2.632188 2.079772 2.287335 2.354364 2.498253 2.227171 2.199944 2.421617 2.566378 2.437110 2.590500 2.747677 2.850479 2.791230 2.762684 2.794339 2.948394 2.848516 2.800321 2.904994 2.835276 3.016050 2.855360 2.904606 3.047404 2.906459 2.847116 2.868435 2.762853 2.610874 2.818214 2.750848 2.715580 2.743172 2.670958 2.638428 2.610306 2.628549 2.856384 2.803356 2.767868 2.735436 2.829826 2.787307 2.785979 2.748370 3.013997 2.643668 2.841073 2.849020 2.707177 2.995677 2.884235 2.780184 2.873351 3.290525 3.495258 3.107982 5.195147 5.264085 5.434290 57.409419 57.405708 57.391821 57.411827 57.399971 57.410532 57.378263 57.405847 57.406218 57.398640 57.389264 57.391601 57.385630 57.401792 57.398653 57.389324 80.072942 105.847286 105.840930 105.840397 8.982471572822D+02 PT6353S 2017-08-28T04:15:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.224720 -0.273426 -0.255388 -0.135040 -0.357914 -0.375616 0.051156 -0.254435 0.500810 0.091783 -0.319571 -0.316222 -0.030690 0.376515 -0.435746 -0.514748 -0.710648 -0.713267 -0.845660 -0.541592 0.249145 0.225603 0.228328 0.257861 0.247855 0.224796 0.210466 0.203594 0.225946 0.245178 0.240716 0.214556 0.216912 0.220050 0.227566 0.216662 0.211006 0.228655 0.258214 0.232134 0.256771 0.215960 0.226443 0.00000 -9.95913 -9.94572 -9.94290 -9.93943 -9.93891 -9.93222 -9.92093 -9.91637 -9.91314 -9.90782 -9.90627 -9.90427 -9.89003 -9.88566 -9.88431 -0.95214 -0.94354 -0.93271 -0.85370 -0.78505 -0.73486 -0.71059 -0.68908 -0.68622 -0.65676 -0.62876 -0.61615 -0.61432 -0.59936 -0.57141 -0.54947 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206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85935 0.95030 0.90065 1.05785 1.30260 1.03894 0.28758 0.47123 0.24628 1.13232 0.85942 0.93617 0.92992 1.30752 1.11244 1.00645 0.45359 0.33310 0.23822 1.13252 0.85917 0.96982 0.87646 1.28894 1.05928 1.02545 0.44599 0.39231 0.24209 1.15923 0.83104 0.82489 0.68308 0.96461 1.12692 0.97952 0.06642 0.39725 0.09081 1.17430 0.81419 0.73503 0.62689 0.97298 0.88029 0.79199 0.19127 0.08175 0.08967 1.17428 0.81421 0.73353 0.62182 0.79036 0.90063 0.96005 0.09101 0.08854 0.19874 1.17429 0.81375 0.74668 0.45527 0.88434 0.91640 0.82187 0.01077 -0.06437 0.17940 1.17430 0.81410 0.71931 0.61792 0.87599 0.88890 0.86091 0.07568 0.16947 0.04777 1.17439 0.81382 0.75134 0.43650 0.88753 0.90639 0.79263 -0.24946 -0.14506 0.12844 1.17450 0.81386 0.78243 0.32141 0.88681 0.75779 0.84608 0.11057 0.16160 0.05391 1.17441 0.81417 0.74606 0.60869 0.74803 0.89535 0.94335 0.08378 0.10250 0.19032 1.17442 0.81417 0.74626 0.60209 0.96851 0.87111 0.74513 0.20606 0.08990 0.07983 1.17443 0.81368 0.75924 0.43229 0.91063 0.78822 0.83227 0.06277 0.08195 0.19983 1.17441 0.81386 0.75449 0.43613 0.89893 0.89005 0.78479 -0.09620 -0.14332 0.13911 1.17437 0.81397 0.75034 0.56169 0.91887 0.90765 0.79075 0.21549 0.06186 0.22652 1.17437 0.81401 0.74894 0.56412 0.89707 0.92453 0.79623 0.10890 0.20748 0.24362 1.17428 0.81431 0.72637 0.69319 0.87900 0.91995 0.89710 0.17356 0.22064 0.19765 1.17427 0.81430 0.72617 0.69497 0.91344 0.91596 0.86827 0.23546 0.21508 0.14353 1.17417 0.81427 0.72137 0.73975 0.91523 0.88464 0.93750 0.21874 0.18037 0.24039 1.17438 0.81425 0.74627 0.69984 0.96518 0.97268 0.68537 0.19715 0.20923 0.06656 0.51017 0.24580 0.51204 0.26027 0.51186 0.26187 0.50367 0.23555 0.51508 0.23875 0.51532 0.26774 0.50988 0.26003 0.51210 0.28629 0.51511 0.26311 0.51640 0.25027 0.51661 0.25051 0.51127 0.27596 0.51097 0.27395 0.51147 0.26951 0.51086 0.26236 0.51105 0.27430 0.51181 0.28096 0.50824 0.26335 0.50539 0.23181 0.51197 0.26324 0.50918 0.22792 0.51397 0.26922 0.51419 0.25940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.247208 -0.309153 -0.292027 -0.123769 -0.358352 -0.373170 0.061610 -0.244343 0.503489 0.091031 -0.306662 -0.297485 -0.055312 0.347761 -0.421502 -0.479275 -0.696047 -0.701449 -0.826429 -0.530927 0.244029 0.227685 0.226272 0.260776 0.246173 0.216947 0.230090 0.201605 0.221780 0.233330 0.232887 0.212762 0.215079 0.219017 0.226787 0.214641 0.207237 0.228410 0.262794 0.224786 0.262901 0.216816 0.226415 0.00000 6.00460439e-01 6.45142549e-02 5.21186411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5262 0.1640 1.3247 2.0276 -116.2913 -119.0013 -122.1497 4.7102 1.9099 -10.1920 2.8561 0.1462 -3.0023 4.7102 1.9099 -10.1920 5.5618 -27.9870 -0.7012 18.0830 -26.6708 -21.2841 -2.4070 19.9613 -0.9244 10.7416 -4976.7734 -1889.8588 -995.0277 123.0841 69.0153 15.7877 -43.4473 -172.7070 -25.2749 -1210.0060 -1016.4191 -484.5080 -87.0213 -13.7124 -18.0491 0 -902.7368607 3.211E-9 9.668E-6 2.1234578,0.1086706,-2.2321283,3.5018865,1.419976,-7.5774792 C01 [X(C16H23N1O3)] 0.6004604 0.0645143 0.5211864 @ -0.000020936 -0.000007153 -0.000018072 -0.000000315 0.000020245 -0.000038737 0.000001607 -0.000005910 -0.000022791 0.000009804 -0.000017012 0.000000251 -0.000003422 -0.000005119 0.000001214 -0.000013894 -0.000020567 -0.000013999 0.000013197 0.000013386 -0.000002727 0.000012509 0.000017353 -0.000003183 -0.000001013 0.000009867 0.000006759 -0.000000127 0.000000806 0.000015681 0.000017303 0.000005248 0.000006717 -0.000001656 0.000002687 -0.000002958 0.000004297 -0.000027516 0.000012195 0.000001100 -0.000009984 0.000000612 -0.000003458 0.000000926 0.000002346 0.000007037 0.000007421 0.000002657 -0.000007654 0.000005942 0.000008990 -0.000009948 0.000005022 0.000008930 0.000009630 -0.000000610 -0.000000338 -0.000012499 0.000000213 0.000045899 -0.000003714 -0.000002439 -0.000001870 -0.000002393 -0.000001970 -0.000004859 0.000004742 -0.000003852 -0.000004471 0.000008501 -0.000007247 -0.000004636 -0.000006744 0.000000457 0.000000112 -0.000012211 -0.000006763 -0.000003633 -0.000005766 -0.000009192 -0.000002482 -0.000000355 -0.000008462 -0.000005423 -0.000003140 -0.000010243 -0.000006123 0.000002346 0.000007790 0.000005144 0.000004004 0.000002902 0.000002560 0.000002369 0.000009274 0.000006415 -0.000001113 0.000009198 0.000006968 0.000000458 0.000007866 0.000005292 -0.000007190 0.000005359 0.000004272 -0.000006747 0.000008564 0.000006909 -0.000004640 0.000006221 0.000005228 0.000002716 -0.000002840 -0.000003651 0.000006946 -0.000001172 -0.000001980 0.000007805 0.000000852 0.000000734 0.000004945 -0.000000390 -0.000008703 0.000004133 -0.000002329 -0.000004842 0.000003484 0.000003169 -0.000000408 254.17609999999985 AuxInfo=1/0/N:17,18,19,20,16,15,5,6,11,12,8,14,9,7,13,10,4,3,2,1/E:(1,2)(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s3s4s7;s1s5;s1s6;s2s7s9;s7;s9;s14s15;s8;s8;s14;s2;s5;s5;s6;s6;s8;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000121184 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:17,18,19,20,16,15,5,6,11,12,8,14,9,7,13,10,4,3,2,1/E:(1,2)(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s3s4s7;s1s5;s1s6;s2s7s9;s7;s9;s14s15;s8;s8;s14;s2;s5;s5;s6;s6;s8;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13929.inp" -scrdir="/scratch/" chk=000121184-Freq.chk nprocshared=8 mem=21GB #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 000121184 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000048 0.082849 0.026452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.442195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.1111580434 246 572 246 75 75 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:17,18,19,20,16,15,5,6,11,12,8,14,9,7,13,10,4,3,2,1/E:(1,2)(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s3s4s7;s1s5;s1s6;s2s7s9;s7;s9;s14s15;s8;s8;s14;s2;s5;s5;s6;s6;s8;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611973 0.000000 4.842443 3.514196 0.000000 2.871444 3.317824 2.329209 0.000000 2.485505 3.472066 3.707491 1.478230 0.000000 2.487308 4.384792 2.809556 1.480012 2.477875 0.000000 5.012921 2.437133 2.427038 2.482589 2.955614 3.857955 0.000000 7.153938 2.934277 5.810953 5.766445 5.556312 7.077963 3.889564 0.000000 6.469671 2.464152 4.615500 4.625395 4.551343 6.017835 2.484357 1.529816 0.000000 4.117007 2.831309 1.277602 1.385449 2.546715 2.481982 1.515680 5.104346 3.855560 0.000000 1.475190 3.583195 4.557380 2.466443 1.544489 2.896100 4.042364 5.841735 5.186973 3.552367 0.000000 1.474672 4.459129 3.881472 2.466402 2.893515 1.541970 4.728705 7.277544 6.487245 3.508348 2.420777 0.000000 5.261099 1.427105 3.341714 3.309418 3.460901 4.646142 1.418247 2.575571 1.419775 2.532295 4.111645 5.130587 0.000000 6.084098 3.747540 3.242681 3.429603 3.781628 4.769836 1.421814 4.419909 2.890093 2.548168 5.102680 5.856378 2.462144 0.000000 7.297586 3.732621 5.061192 5.157577 5.086062 6.605569 2.814848 2.573123 1.417419 4.328421 6.014186 7.318055 2.416431 2.464561 0.000000 7.137216 4.223911 4.512034 4.682552 4.772204 6.090384 2.431170 3.876190 2.469060 3.829460 5.982558 7.056277 2.797797 1.416405 1.410867 0.000000 8.478051 3.980441 6.479228 6.902044 6.906600 8.168012 4.813928 1.552963 2.544569 6.021469 7.241354 8.431317 3.609217 5.188512 3.189701 4.489197 0.000000 7.667230 4.057486 7.012255 6.569041 6.028934 7.926622 4.855387 1.551687 2.548178 6.128327 6.247959 8.059742 3.671079 5.195493 3.127467 4.450337 2.554508 0.000000 6.430240 4.994022 3.390679 3.670319 4.214972 4.738624 2.557653 5.937965 4.408174 2.966330 5.696209 6.083913 3.858322 1.518226 3.859334 2.557931 6.654344 6.671694 0.000000 5.368154 1.483058 3.485960 4.070171 4.616023 4.840936 3.247635 3.589782 3.328928 3.339009 4.642523 4.866744 2.437641 4.520073 4.556096 5.032962 4.127198 4.965341 5.655568 0.000000 3.439800 3.086934 3.936541 2.123926 1.101428 3.422574 2.455746 4.680380 3.655758 2.664121 2.189358 3.878975 2.783093 3.163393 4.119958 3.920294 6.068949 5.047007 3.881853 4.417847 0.000000 2.758048 4.561443 4.357976 2.114513 1.108454 2.760395 3.714385 6.470741 5.400162 3.272951 2.178624 3.310970 4.407039 4.234649 5.730500 5.234414 7.838173 6.809733 4.347986 5.701537 1.796767 0.000000 2.772683 5.319577 3.583778 2.117150 2.768986 1.107460 4.492666 7.869357 6.731648 3.217227 3.327531 2.180005 5.425362 5.167255 7.164845 6.502648 9.013817 8.603642 4.871506 5.892342 3.769718 2.589326 0.000000 3.447936 4.634520 2.303506 2.100972 3.406074 1.102960 4.030118 7.365393 6.277040 2.519440 3.871436 2.199364 4.879948 4.910270 6.844175 6.277130 8.289563 8.378204 4.775126 4.777818 4.214564 3.754619 1.803912 0.000000 6.578996 2.383666 5.661832 5.524411 5.322603 6.709321 4.023970 1.105825 2.136695 4.981614 5.341772 6.700295 2.607641 4.863264 3.446115 4.605023 2.171112 2.159928 6.354396 2.956583 4.588982 6.321893 7.575550 7.007949 0.000000 2.061996 4.291003 5.591812 3.429224 2.196856 3.876867 4.789854 6.153265 5.626748 4.511477 1.102405 3.342873 4.752762 5.720386 6.402226 6.446605 7.637346 6.291506 6.340208 5.472084 2.583536 2.491583 4.115747 4.905266 5.680151 0.000000 2.131922 2.761907 4.417102 2.755316 2.178274 3.303441 3.854787 5.123854 4.659813 3.492066 1.109589 2.696251 3.594450 5.090043 5.690380 5.870856 6.467551 5.647435 5.911175 3.749790 2.493225 3.091699 4.006814 4.079177 4.484451 1.812402 0.000000 2.126048 3.863205 3.706780 2.765818 3.308361 2.183547 4.599768 6.761365 6.118349 3.458517 2.693871 1.111191 4.763945 5.877810 7.099646 7.002120 7.818089 7.657556 6.309040 4.037898 4.101324 3.999795 3.097465 2.499645 6.082336 3.676067 2.491140 0.000000 2.062539 5.511515 4.644177 3.429578 3.874117 2.195110 5.759591 8.358701 7.579848 4.452368 3.343648 1.102349 6.212013 6.838394 8.398321 8.084267 9.487392 9.145249 6.925833 5.792390 4.909965 4.097001 2.491093 2.609256 7.749624 4.115273 3.680691 1.809162 0.000000 8.278925 4.629721 6.131812 6.232457 6.067831 7.688857 3.911290 2.775220 2.174364 5.424875 6.944257 8.369068 3.415996 3.448197 1.096595 2.168466 3.087156 2.965031 4.725652 5.400217 5.051091 6.670216 8.228872 7.940738 3.823820 7.234674 6.601088 8.134854 9.456301 0.000000 8.026952 5.320061 5.317872 5.529428 5.599557 6.895151 3.425392 4.746018 3.454844 4.713805 6.895033 7.959929 3.893909 2.170820 2.173619 1.096164 5.208002 5.147232 2.756369 6.097654 4.762927 5.907593 7.191586 7.062560 5.573958 7.303932 6.872804 7.981111 8.957591 2.488825 0.000000 9.169931 4.757419 6.908708 7.387595 7.382390 8.722360 5.110630 2.207501 2.838828 6.448280 7.890636 9.133136 4.092823 5.181718 2.961167 4.235029 1.106208 2.826164 6.582446 4.992764 6.470737 8.229191 9.496862 8.836523 3.101355 8.258995 7.216850 8.601137 10.205247 2.529746 4.750809 0.000000 9.066465 4.639338 7.398901 7.744868 7.673709 8.965295 5.798699 2.200203 3.504818 6.940623 7.835031 9.081237 4.510629 6.254138 4.213929 5.554528 1.106055 2.793577 7.734801 4.699970 6.852386 8.630714 9.843573 9.112067 2.510791 8.159955 6.987513 8.402615 10.119061 4.004624 6.255186 1.787681 0.000000 8.414589 3.806054 5.947880 6.706349 6.941634 7.877141 4.638101 2.210687 2.789575 5.695268 7.298589 8.178631 3.526629 5.100427 3.498648 4.597126 1.105449 3.525707 6.493794 3.584534 6.217987 7.916288 8.780050 7.858772 2.534414 7.838031 6.487657 7.497576 9.195932 3.613643 5.359190 1.784448 1.791726 0.000000 6.947186 3.937673 6.906513 6.103067 5.354615 7.438853 4.711491 2.205368 2.794899 5.886156 5.496589 7.503308 3.632450 5.115179 3.404701 4.536219 3.522944 1.104734 6.527425 5.086607 4.375944 6.065671 8.040554 8.015727 2.510383 5.403848 4.997046 7.201884 8.575444 3.439091 5.263316 3.847473 3.805583 4.384278 0.000000 8.308329 4.705392 7.872440 7.447423 6.888790 8.744473 5.832531 2.196474 3.505634 7.033659 6.921022 8.735249 4.559540 6.258892 4.164762 5.521461 2.788599 1.105826 7.748934 5.454778 5.959482 7.702171 9.466921 9.193260 2.499184 6.907796 6.230968 8.252669 9.797182 3.908243 6.202793 3.159939 2.570779 3.804915 1.790984 0.000000 8.397649 4.826862 7.431909 7.067521 6.537440 8.489962 5.154039 2.210283 2.845986 6.554447 6.954939 8.779611 4.152514 5.192005 2.895520 4.195630 2.831272 1.106118 6.603433 5.732804 5.486333 7.218435 9.095209 8.924975 3.095737 6.983281 6.464332 8.451532 9.877218 2.377766 4.684749 2.653371 3.168882 3.852579 1.787450 1.785712 0.000000 5.793453 5.205028 3.536274 3.218305 3.633992 4.173070 2.879995 6.440115 4.934422 2.943893 5.166096 5.547483 4.228974 2.183920 4.523832 3.305291 7.342152 7.062808 1.106616 6.001981 3.478345 3.532549 4.101542 4.368999 6.753669 5.753768 5.574014 5.951358 6.329368 5.419779 3.542148 7.351792 8.387545 7.240388 6.749225 8.141806 7.064510 0.000000 6.637268 5.197782 2.890011 3.792489 4.674789 4.632056 2.874377 6.402006 4.900125 2.907173 6.079560 6.046788 4.202165 2.170642 4.490614 3.278425 6.974830 7.325634 1.105464 5.586706 4.519940 4.876043 4.824958 4.414180 6.738372 6.856819 6.232540 6.213267 6.807619 5.384718 3.516439 6.954514 8.059008 6.640394 7.262351 8.365616 7.322158 1.775632 0.000000 7.424857 5.888240 4.443338 4.730166 5.133719 5.792843 3.472331 6.417624 4.913781 4.057790 6.639678 7.148588 4.636612 2.174726 4.066150 2.657405 7.032183 7.022550 1.102940 6.569443 4.700271 5.160046 5.836060 5.837580 6.980832 7.192190 6.882129 7.400964 7.978899 4.735552 2.392835 6.788780 8.123340 6.940662 6.928425 8.113914 6.781196 1.787466 1.791613 0.000000 5.396017 2.138300 2.613483 3.741152 4.617285 4.375981 3.043830 4.363533 3.782824 2.821333 4.852847 4.634460 2.713096 4.257775 4.790768 4.982039 4.800669 5.783132 5.172216 1.105506 4.558153 5.632503 5.425446 4.095403 3.907773 5.808181 4.122991 3.864465 5.495274 5.717154 5.994047 5.532156 5.494226 4.125630 5.900797 6.375465 6.436629 5.543940 4.912939 6.123451 0.000000 6.426665 2.139134 4.242660 5.027044 5.514230 5.890806 3.748645 3.145809 3.180935 4.151971 5.603472 5.971724 2.744522 4.826623 4.383301 5.064430 3.306424 4.626774 6.068500 1.107451 5.156187 6.592483 6.922661 5.789448 2.603654 6.353912 4.687793 5.140483 6.899114 5.066429 6.080567 4.205482 3.818937 2.626515 4.982626 5.011921 5.346517 6.570774 6.010434 6.869730 1.810645 0.000000 5.150876 2.071611 4.116108 4.447141 4.914133 4.976370 4.138274 4.261187 4.227615 3.991368 4.594680 4.666007 3.338272 5.485535 5.532797 6.048924 4.836806 5.508691 6.570240 1.101087 4.869947 6.006927 6.061180 4.948336 3.409916 5.395307 3.596582 3.692463 5.496745 6.350372 7.128584 5.802142 5.220200 4.344701 5.543448 5.851843 6.395696 6.801587 6.490334 7.530950 1.812600 1.807347 0.000000 C16H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:17,18,19,20,16,15,5,6,11,12,8,14,9,7,13,10,4,3,2,1/E:(1,2)(7,8)(9,10)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;;s8;s3s4s7;s1s5;s1s6;s2s7s9;s7;s9;s14s15;s8;s8;s14;s2;s5;s5;s6;s6;s8;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5149911 0.2355747 0.2014695 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= 13861 NPrTT= 69867 LenC2= 12576 LenP2D= 40090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.71D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.358411949796 -902.269300899032 0.089111050764 -902.547052611499 -0.277751712467 -902.584723843746 -0.037671232247 -902.723642244299 -0.138918400553 -902.734288497131 -0.010646252832 -902.736176212278 -0.001887715147 -902.736469533462 -0.000293321184 -902.736480836117 -0.000011302654 -902.736771373673 -0.000290537557 -902.736770977603 0.000000396070 -902.736771890982 -0.000000913379 -902.736772342916 -0.000000451934 -902.736772491179 -0.000000148263 -902.736772496498 -0.000000005319 -902.736772497048 -0.000000000550 -902.736772497095 -0.000000000046 -902.736772497091 0.000000000004 -902.736772497 18 8.982476599025e+02 -5.420728365660e+03 1.961632775217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 2818572288 MDV= 2356850478 LenX= 2356850478 LenY= 2356789521 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064804. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.99D+02 8.82D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.12D+02 2.93D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.51D-01 3.95D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.12D-04 8.00D-04. 68 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 9.10D-09 8.89D-06. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.03D-12 8.27D-08. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 7.20D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 591 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.169 -4.663 188.177 -10.284 -5.656 152.295 357.915 -2.887 334.661 -24.277 -5.099 283.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3303.800S 2017-08-28T04:22:15.000+02:00 -18.77756 -18.76355 -18.73000 -14.03546 -9.99926 -9.95913 -9.94572 -9.94290 -9.93943 -9.93891 -9.93221 -9.92093 -9.91638 -9.91314 -9.90781 -9.90627 -9.90427 -9.89003 -9.88565 -9.88431 -0.95213 -0.94354 -0.93271 -0.85370 -0.78505 -0.73486 -0.71060 -0.68908 -0.68622 -0.65676 -0.62876 -0.61615 -0.61432 -0.59936 -0.57141 -0.54947 -0.53577 -0.51291 -0.49040 -0.45751 -0.44829 -0.44669 -0.42968 -0.42483 -0.42397 -0.41277 -0.40094 -0.39813 -0.38812 -0.38556 -0.38474 -0.37342 -0.37103 -0.36303 -0.35963 -0.35490 -0.34513 -0.33945 -0.33705 -0.32834 -0.32545 -0.32180 -0.31655 -0.31177 -0.29872 -0.29336 -0.28746 -0.27846 -0.26568 -0.22829 -0.22497 -0.22089 -0.21013 -0.19675 -0.19155 -0.04548 -0.03387 -0.02399 0.04102 0.04940 0.07554 0.08165 0.08537 0.08779 0.09527 0.10298 0.10858 0.11316 0.11638 0.12258 0.12323 0.12848 0.13216 0.13439 0.14184 0.14691 0.14963 0.15506 0.15930 0.16247 0.16792 0.17022 0.17176 0.17490 0.17662 0.17823 0.18404 0.19068 0.19783 0.20454 0.20764 0.20910 0.21374 0.22303 0.22608 0.23114 0.23629 0.24405 0.25391 0.26163 0.26974 0.27756 0.28258 0.28773 0.29159 0.29298 0.30355 0.30820 0.31141 0.31476 0.32572 0.32637 0.33200 0.34400 0.34938 0.35352 0.36132 0.36591 0.37202 0.37825 0.38255 0.38997 0.40034 0.40663 0.41261 0.41875 0.42266 0.43577 0.44223 0.44906 0.45773 0.46038 0.46764 0.48679 0.49229 0.49657 0.50907 0.52078 0.52848 0.54194 0.55694 0.57374 0.59207 0.60503 0.62703 0.62844 0.63779 0.66040 0.66715 0.69380 0.71319 0.74663 0.75469 0.77414 0.78386 0.81407 0.82493 0.85375 0.86313 0.88171 0.88685 0.89982 0.91193 0.92228 0.94283 0.95456 0.95903 0.96993 0.97277 0.98493 0.99525 1.00319 1.03333 1.05162 1.06432 1.07883 1.08504 1.09003 1.09518 1.10577 1.11394 1.12316 1.13051 1.13557 1.14695 1.15947 1.16615 1.17556 1.18855 1.19411 1.20388 1.21687 1.22678 1.23665 1.25009 1.25670 1.26453 1.28169 1.33307 1.38319 1.45728 1.47517 1.49328 1.69457 1.74400 1.82318 22.31964 22.46221 22.53613 22.54159 22.55918 22.56432 22.59501 22.60456 22.61797 22.63148 22.64274 22.65381 22.68667 22.71581 22.72585 22.82582 31.50539 41.51618 41.57679 41.59799 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.247254 -0.309179 -0.292041 -0.123783 -0.358177 -0.373216 0.061709 -0.244270 0.503597 0.091140 -0.306677 -0.297439 -0.055490 0.347772 -0.421452 -0.479367 -0.695997 -0.701515 -0.826416 -0.530814 0.243957 0.227631 0.226251 0.260784 0.246154 0.216951 0.230071 0.201569 0.221773 0.233307 0.232910 0.212745 0.215065 0.219001 0.226793 0.214649 0.207251 0.228397 0.262785 0.224774 0.262865 0.216800 0.226387 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 19 20 O O O N C C C C C C C C C C C C C C C C -0.247254 -0.309179 -0.292041 -0.123783 0.113410 0.113819 0.061709 0.001884 0.503597 0.091140 0.140345 0.125903 -0.055490 0.347772 -0.188145 -0.246457 -0.049186 -0.052821 -0.110460 0.175238 0.00000 6.28320785e-01 -6.89981050e-02 -4.86306087e-01 2.24169452e+02 -4.66296060e+00 1.88176767e+02 -1.02842003e+01 -5.65572111e+00 1.52294955e+02 -12.1053 -5.5179 -0.0008 -0.0005 0.0002 15.0388 22.2920 38.3462 44.5258 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9645 37.8919 43.6942 63.0875 70.9640 80.2254 91.5311 101.8513 111.7933 141.8658 165.2050 181.9002 186.9594 197.7017 214.8814 229.3076 245.6530 256.3421 269.0312 290.0172 321.3450 347.9104 376.9525 401.5991 408.8757 418.6375 459.1246 463.9763 473.7189 514.6132 570.2055 574.6019 607.5937 639.8196 659.0044 677.9298 721.5555 773.3833 792.9461 796.8526 832.0248 833.5036 871.3427 880.5113 906.8980 920.7295 935.4452 954.1957 958.4217 971.6768 1002.9903 1011.2867 1039.2359 1045.8931 1048.2028 1062.4743 1068.5478 1100.0390 1114.1057 1118.0545 1141.2225 1153.5545 1166.0229 1176.2350 1178.7198 1192.1963 1229.6929 1258.2629 1260.0981 1266.0889 1273.7799 1305.8521 1323.3821 1329.7561 1339.9758 1348.3966 1362.7035 1364.6680 1377.8588 1391.1556 1398.0919 1400.4892 1425.2151 1438.9707 1444.8181 1448.4520 1453.7381 1457.0934 1459.8262 1464.7319 1466.0219 1467.6121 1472.6211 1477.4053 1477.8569 1479.1859 1488.5847 1551.4079 1575.9053 1605.7196 2957.5401 2963.9244 2972.5249 2974.0795 2975.8102 2978.1952 2986.1509 2993.7446 3015.7833 3057.1322 3061.3753 3065.7709 3071.6305 3075.1086 3080.7242 3082.9322 3085.5509 3087.6900 3089.3807 3091.6473 3115.2032 3117.7105 3142.2632 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