Gaussian 09 GINC-KIMIK2028 CBGUSER 000211489 EM64L-G09RevD.01 19-Nov-2017 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 226.16599999999988 0 1 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1176.inp" -scrdir="/scratch/" chk=000211489.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211489 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 16 16 14 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 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 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 2 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 10 36 18 41 7 8 9 5 6 11 19 7 20 21 8 22 23 24 25 26 27 10 12 28 13 29 30 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 1.444 0.9902 1.3759 0.9872 1.4985 1.5011 1.4986 1.5416 1.5413 1.5314 1.1176 1.5366 1.1079 1.1042 1.5372 1.1043 1.1081 1.1176 1.1116 1.1112 1.1116 1.5629 1.5299 1.1255 1.5099 1.1168 1.0959 1.0953 1.0953 1.0976 1.0983 1.0933 1.4006 1.4068 1.3976 1.0903 1.3912 1.0945 1.4015 1.084 1.4054 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 7 7 8 5 5 5 6 6 11 4 4 4 7 7 20 4 4 4 8 8 22 3 3 3 5 5 24 3 3 3 6 6 26 3 3 3 10 10 12 1 1 1 9 9 13 4 4 4 30 30 31 9 9 9 33 33 34 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 36 41 8 9 9 6 11 19 11 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 10 12 28 12 28 28 9 13 29 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 109.0536 112.1147 110.4769 113.9246 111.5734 109.0251 110.9156 108.6941 110.9248 108.7105 108.5143 110.7082 109.6839 110.5276 109.6137 109.8168 106.3947 111.1539 110.4952 109.6529 109.6913 109.3735 106.3527 109.5603 108.1599 112.8976 109.5829 109.9606 106.5876 109.6608 112.5893 108.0702 110.1007 109.328 106.9957 107.2919 116.0592 106.7971 111.4775 106.4648 108.2506 111.3713 105.7228 107.3223 111.1326 109.9642 111.201 111.8348 111.377 111.3868 107.3084 107.3114 107.3797 110.5999 111.583 112.136 106.1638 107.7326 108.3668 119.6476 120.3183 120.0339 120.5456 120.1904 119.264 120.5755 118.9601 120.4613 118.197 120.5689 121.2333 118.2313 121.9581 119.8101 122.4196 115.1665 122.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 36 36 36 41 41 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 11 11 11 19 19 19 5 5 5 11 11 11 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 12 12 12 28 28 28 3 3 3 10 10 10 28 28 28 1 1 9 9 29 29 10 10 15 15 10 10 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 13 29 16 17 5 24 25 5 24 25 6 26 27 6 26 27 10 12 28 10 12 28 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 30 31 32 30 31 32 30 31 32 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 1 13 29 1 13 29 1 13 29 33 34 35 33 34 35 33 34 35 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 2 17 2 17 2 16 2 16 -63.5465 175.6324 56.8587 0.8661 -179.2067 -61.2974 179.3037 61.6138 172.1859 52.7871 -64.9029 60.6008 -62.3497 179.6966 -171.582 65.4675 -52.4861 -81.6122 43.7749 164.5565 152.4464 -82.1665 38.615 -55.9012 65.1879 -177.8088 -178.3271 -57.2381 59.7653 62.4513 -176.4597 -59.4563 55.4214 177.4506 -65.6352 177.8418 -60.129 56.7852 -62.9208 59.1084 176.0226 60.6439 -179.2883 -59.4344 -60.6713 59.3965 179.2503 179.9735 -59.9587 59.8951 59.1522 177.672 -65.483 -61.9784 56.5414 173.3865 -178.5242 -60.0044 56.8406 -57.9393 66.4708 -176.2578 179.5657 -56.0243 61.2472 63.2812 -172.3088 -55.0373 82.1929 -160.2117 -36.6446 -45.8984 71.6971 -164.7358 -163.7523 -46.1568 77.4103 166.7543 -75.3078 46.4778 -70.0176 47.9203 169.7059 46.7554 164.6933 -73.5211 -157.5201 22.3211 81.5036 -98.6552 -41.354 138.4872 -179.5024 0.5628 0.6559 -179.2789 179.6824 -0.9538 -0.477 178.8868 -0.4136 179.8964 179.5217 -0.1682 0.0649 179.7849 -179.2893 0.4306 179.9176 -0.0044 -0.3946 179.6834 -179.7499 0.1774 0.524 -179.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10465 LenP2D= 33633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.47D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00343 0.00360 0.00478 0.00488 0.00569 0.00643 0.00823 0.01362 0.01486 0.01998 0.02019 0.02043 0.02077 0.02089 0.02093 0.02104 0.02108 0.02116 0.02140 0.02817 0.02926 0.03672 0.04197 0.04428 0.04466 0.04573 0.04778 0.04819 0.04998 0.05277 0.05454 0.05473 0.05530 0.05607 0.05721 0.05760 0.06000 0.06202 0.06384 0.07358 0.07705 0.08077 0.08183 0.08772 0.09133 0.09204 0.09450 0.12448 0.13819 0.15208 0.15540 0.15863 0.15974 0.15998 0.15999 0.16000 0.16003 0.16011 0.16017 0.16070 0.16281 0.16618 0.17499 0.17968 0.19401 0.20751 0.21852 0.22257 0.22959 0.23284 0.24581 0.25009 0.25207 0.25749 0.27444 0.27745 0.28005 0.28586 0.28945 0.29352 0.30553 0.30948 0.31635 0.31810 0.31914 0.32108 0.32283 0.32437 0.32530 0.32806 0.32834 0.33029 0.33259 0.33305 0.33886 0.34066 0.34092 0.34199 0.34206 0.34301 0.34464 0.34773 0.35116 0.35418 0.36561 0.37399 0.39990 0.41382 0.41695 0.44580 0.45105 0.45362 0.47369 0.48128 0.49693 0.50071 RFO step: Lambda=-2.60430319D-07. 1 2 0.00091021 0.00000044 0.00000024 0.00000011 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 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 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.75653 1.91500 2.66357 1.86947 2.81496 2.82122 2.85191 2.92360 2.92399 2.91493 2.10265 2.91627 2.09544 2.09374 2.91090 2.09337 2.09464 2.08165 2.11547 2.11549 2.08667 2.99702 2.90652 2.10844 2.87011 2.10613 2.09213 2.09041 2.09046 2.08349 2.08817 2.08521 2.67573 2.67769 2.66922 2.07394 2.66303 2.06666 2.67555 2.07545 2.67108 2.06781 1.77500 1.93138 1.92962 2.04699 1.94811 1.89757 1.95380 1.88133 1.95419 1.88102 1.89315 1.95671 1.90439 1.92481 1.90020 1.90199 1.87374 1.94449 1.92571 1.90721 1.90720 1.90357 1.87418 1.93204 1.90241 1.93682 1.90868 1.90543 1.87750 1.94734 1.92044 1.89751 1.91041 1.91591 1.87060 1.83245 1.97973 1.92335 1.94285 1.89077 1.89274 1.86927 1.93032 1.91203 1.99069 1.87623 1.88384 1.93289 1.94306 1.94247 1.88002 1.88023 1.88253 1.90461 1.94237 1.95408 1.87659 1.87928 1.90424 2.09547 2.11634 2.07137 2.11236 2.09462 2.07618 2.11118 2.06373 2.10811 2.08389 2.09701 2.10223 2.08828 2.11985 2.07502 2.14276 2.04125 2.09914 -0.57685 -2.75573 1.45304 0.00826 -3.12463 -1.02147 -3.12151 1.09712 3.00136 0.90132 -1.16324 1.02834 -1.09573 -3.13942 -2.94273 1.21640 -0.82730 -2.62821 -0.50328 1.62246 1.40334 -2.75491 -0.62917 -0.93838 1.16798 -3.06113 -3.10644 -1.00008 1.05400 1.09615 -3.08068 -1.02660 0.92923 3.05093 -1.17541 3.09706 -1.06443 0.99242 -1.10549 1.01621 3.07305 1.06607 -3.12589 -1.02503 -1.07002 1.02120 3.12206 3.13969 -1.05227 1.04859 0.99838 3.09467 -1.13863 -1.11040 0.98589 3.03578 3.13416 -1.05274 0.99715 -0.99392 1.13593 -3.09861 -3.12635 -0.99649 1.05215 1.11285 -3.04048 -0.99184 0.82155 2.96336 -1.23190 -1.32727 0.81454 2.90246 2.87633 -1.26504 0.82288 -3.12819 -1.06003 1.07632 -1.06613 1.00202 3.13837 1.01227 3.08042 -1.06641 -2.89377 0.24996 1.28129 -1.85816 -0.80234 2.34140 -3.12080 0.02947 0.01871 -3.11421 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-0.00009 -0.00011 0.00002 -0.00001 -0.00001 -0.00004 -0.00015 -0.00009 -0.00013 -0.00008 0.00006 0.00000 0.00008 0.00003 2.75640 1.91523 2.66357 1.86947 2.81484 2.82116 2.85203 2.92361 2.92403 2.91496 2.10264 2.91630 2.09548 2.09367 2.91091 2.09338 2.09464 2.08162 2.11546 2.11551 2.08663 2.99716 2.90648 2.10854 2.87013 2.10606 2.09211 2.09040 2.09043 2.08344 2.08818 2.08520 2.67573 2.67768 2.66922 2.07392 2.66306 2.06665 2.67556 2.07544 2.67108 2.06779 1.77449 1.93136 1.92969 2.04734 1.94800 1.89755 1.95384 1.88134 1.95422 1.88100 1.89312 1.95675 1.90430 1.92486 1.90013 1.90199 1.87382 1.94428 1.92570 1.90728 1.90727 1.90367 1.87418 1.93221 1.90263 1.93697 1.90827 1.90534 1.87743 1.94752 1.92042 1.89757 1.91015 1.91604 1.87052 1.83264 1.98010 1.92333 1.94255 1.89086 1.89242 1.86907 1.93034 1.91214 1.99060 1.87627 1.88398 1.93287 1.94304 1.94249 1.88003 1.88023 1.88254 1.90460 1.94238 1.95408 1.87658 1.87922 1.90431 2.09556 2.11622 2.07140 2.11231 2.09464 2.07620 2.11120 2.06369 2.10813 2.08391 2.09701 2.10221 2.08822 2.11984 2.07509 2.14269 2.04128 2.09918 -0.57762 -2.75627 1.45225 0.00814 -3.12480 -1.02097 -3.12074 1.09774 3.00164 0.90186 -1.16284 1.02814 -1.09569 -3.13931 -2.94248 1.21687 -0.82675 -2.62732 -0.50242 1.62314 1.40392 -2.75436 -0.62880 -0.93847 1.16776 -3.06128 -3.10657 -1.00034 1.05381 1.09603 -3.08093 -1.02678 0.92948 3.05111 -1.17520 3.09735 -1.06420 0.99267 -1.10523 1.01640 3.07327 1.06594 -3.12604 -1.02516 -1.07017 1.02104 3.12192 3.13957 -1.05241 1.04847 0.99808 3.09449 -1.13917 -1.11056 0.98584 3.03536 3.13394 -1.05284 0.99668 -0.99408 1.13567 -3.09905 -3.12639 -0.99663 1.05183 1.11272 -3.04071 -0.99225 0.82104 2.96267 -1.23245 -1.32818 0.81344 2.90151 2.87594 -1.26562 0.82245 -3.12749 -1.05933 1.07711 -1.06515 1.00301 3.13945 1.01298 3.08114 -1.06561 -2.89419 0.24957 1.28119 -1.85823 -0.80253 2.34123 -3.12091 0.02961 0.01857 -3.11410 3.12553 -0.03540 -0.01392 3.10834 -0.01008 -3.14057 3.12268 -0.00781 0.00087 3.13405 -3.12090 0.01228 -3.13603 -0.00337 -0.00557 3.12709 3.14108 0.00791 0.00768 -3.12549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.004285 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 10 36 18 41 7 8 9 5 6 11 19 7 20 21 8 22 23 24 25 26 27 10 12 28 13 29 30 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 1.4587 1.0134 1.4095 0.9893 1.4896 1.4929 1.5092 1.5471 1.5473 1.5425 1.1127 1.5432 1.1089 1.108 1.5404 1.1078 1.1084 1.1016 1.1195 1.1195 1.1042 1.586 1.5381 1.1157 1.5188 1.1145 1.1071 1.1062 1.1062 1.1025 1.105 1.1034 1.4159 1.417 1.4125 1.0975 1.4092 1.0936 1.4158 1.0983 1.4135 1.0942 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 18 7 7 8 5 5 5 6 6 11 4 4 4 7 7 20 4 4 4 8 8 22 3 3 3 5 5 24 3 3 3 6 6 26 3 3 3 10 10 12 1 1 1 9 9 13 4 4 4 30 30 31 9 9 9 33 33 34 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 36 41 8 9 9 6 11 19 11 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 10 12 28 12 28 28 9 13 29 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 101.7001 110.66 110.5592 117.284 111.6187 108.7225 111.9447 107.7923 111.9671 107.7747 108.4698 112.1115 109.1133 110.2837 108.8734 108.9759 107.3574 111.4112 110.3353 109.2751 109.2745 109.0664 107.3828 110.6978 109.0 110.9716 109.3595 109.1728 107.5727 111.5746 110.0331 108.7192 109.4585 109.7737 107.1778 104.9917 113.43 110.1998 111.3171 108.3329 108.4462 107.1014 110.5994 109.5515 114.0584 107.5002 107.9359 110.7463 111.3289 111.2953 107.717 107.7292 107.861 109.1259 111.2894 111.9608 107.5205 107.6749 109.1051 120.0618 121.2576 118.6805 121.0292 120.0127 118.9562 120.9618 118.2427 120.786 119.3983 120.1498 120.4488 119.6499 121.4586 118.8899 122.771 116.9552 120.272 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 36 36 36 41 41 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 11 11 11 19 19 19 5 5 5 11 11 11 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 12 12 12 28 28 28 3 3 3 10 10 10 28 28 28 1 1 9 9 29 29 10 10 15 15 10 10 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 13 29 16 17 5 24 25 5 24 25 6 26 27 6 26 27 10 12 28 10 12 28 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 30 31 32 30 31 32 30 31 32 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 1 13 29 1 13 29 1 13 29 33 34 35 33 34 35 33 34 35 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 2 17 2 17 2 16 2 -33.0511 -157.892 83.2528 0.4732 -179.028 -58.5257 -178.8491 62.8603 171.9653 51.6419 -66.6486 58.9193 -62.7806 -179.8757 -168.6058 69.6943 -47.4008 -150.5853 -28.8356 92.9601 80.4057 -157.8446 -36.0489 -53.7654 66.9201 -175.3898 -177.9858 -57.3004 60.3897 62.8045 -176.51 -58.8199 53.241 174.8054 -67.3458 177.4482 -60.9874 56.8614 -63.3401 58.2243 176.073 61.0815 -179.1004 -58.7299 -61.3075 58.5107 178.8811 179.8911 -60.2907 60.0798 57.203 177.3117 -65.2385 -63.6213 56.4874 173.9373 179.574 -60.3173 57.1326 -56.9476 65.084 -177.5373 -179.1265 -57.0948 60.2838 63.7617 -174.2066 -56.828 47.0714 169.788 -70.5829 -76.0471 46.6695 166.2986 164.8016 -72.4817 47.1474 -179.232 -60.7355 61.6683 -61.0847 57.4118 179.8156 57.9989 176.4953 -61.1008 -165.8009 14.3218 73.4127 -106.4647 -45.9704 134.1522 -178.8086 1.6884 1.0719 -178.4311 179.0786 -2.031 -0.8005 178.0899 -0.5868 -179.9498 178.9214 -0.4416 0.0485 179.5683 -178.8137 0.7062 -179.6727 -0.1876 -0.3117 179.1735 179.9676 0.4533 0.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.193075 0.000000 3.123618 7.777462 0.000000 5.587342 10.716902 2.942670 0.000000 4.403668 10.027613 2.479618 1.541616 0.000000 5.537472 9.926482 2.483776 1.541271 2.510219 0.000000 3.152345 8.691282 1.498473 2.532424 1.536638 2.921561 0.000000 4.577121 8.568497 1.501126 2.539396 2.925779 1.537209 2.464268 0.000000 2.484462 6.384507 1.498648 4.380016 3.843361 3.825034 2.512522 2.480663 0.000000 1.443961 5.655617 2.465990 5.304765 4.410703 4.865545 3.180599 3.767690 1.562922 0.000000 6.851764 12.074105 4.338306 1.531373 2.531255 2.531110 3.892094 3.896751 5.819713 6.607529 0.000000 2.861630 6.497559 2.569200 4.966805 4.456806 4.673794 2.960729 3.275281 1.529857 2.556186 6.487264 0.000000 2.355087 4.145874 3.786810 6.709568 5.903394 6.111730 4.620754 4.870877 2.534581 1.509898 8.039040 3.141019 0.000000 3.642675 3.683047 4.412672 7.291207 6.669944 6.433580 5.526155 5.233290 3.276333 2.516670 8.550222 4.109340 1.400591 0.000000 2.665145 3.622345 4.790246 7.656619 6.751371 7.217244 5.354705 5.914905 3.446894 2.530531 9.038175 3.467264 1.406840 2.431724 0.000000 4.753198 2.434124 5.754198 8.645692 8.047745 7.743646 6.854587 6.491646 4.520218 3.807418 9.922506 5.100932 2.429942 1.397604 2.815097 0.000000 4.038609 2.348016 6.047683 8.954886 8.110844 8.409402 6.710618 7.055523 4.643297 3.811995 10.345753 4.590812 2.430192 2.815583 1.391212 2.459894 0.000000 4.880413 1.375933 6.427872 9.369744 8.657766 8.614993 7.336913 7.279014 5.055676 4.281664 10.718939 5.274901 2.771789 2.401759 2.400119 1.401479 1.405449 0.000000 5.916587 10.982074 3.346931 1.117634 2.174893 2.174805 2.783606 2.796227 4.606052 5.715869 2.163600 4.856886 7.064635 7.730117 7.883949 9.037857 9.167039 9.661287 0.000000 4.414316 9.973274 2.739976 2.180513 1.107908 2.789004 2.175240 3.338017 4.095577 4.353935 2.752873 4.994440 5.844883 6.500874 6.800513 7.896646 8.142276 8.598017 3.095174 0.000000 4.843119 10.749947 3.438933 2.188508 1.104172 3.480584 2.175057 3.931468 4.668475 5.135688 2.784584 5.053711 6.629937 7.521283 7.331099 8.883108 8.715243 9.386279 2.511546 1.771222 0.000000 6.551407 10.584048 3.442052 2.187866 3.480382 1.104271 3.923043 2.174024 4.639490 5.800960 2.786917 5.377739 6.946711 7.154964 8.059516 8.401082 9.188846 9.315725 2.508769 3.804685 4.340048 0.000000 5.593973 9.875067 2.751305 2.179970 2.792426 1.108123 3.345240 2.172804 4.085268 4.839595 2.748743 5.203386 6.071422 6.255869 7.289001 7.581294 8.459232 8.560894 3.094806 2.613485 3.805672 1.770987 0.000000 2.350358 8.322500 2.130322 3.500843 2.182066 3.928404 1.117575 3.423119 2.696194 2.812413 4.706003 3.095607 4.250768 5.314581 4.837331 6.613692 6.226711 6.972197 3.806916 2.489729 2.513531 4.975198 4.165007 0.000000 3.627412 8.970930 2.185717 2.824609 2.182478 3.360313 1.111624 2.773007 2.860144 3.777204 4.236726 2.727264 5.074243 6.061287 5.612758 7.309295 6.933154 7.660100 2.614752 3.095516 2.495916 4.181967 4.050945 1.787177 0.000000 4.979348 8.830826 2.183979 2.843357 3.376782 2.184490 2.774841 1.111243 2.820124 4.304193 4.254130 3.075123 5.305696 5.766454 6.169983 6.935325 7.275311 7.587900 2.642630 4.055272 4.207029 2.491365 3.094030 3.783868 2.621252 0.000000 4.948594 8.107853 2.127041 3.497697 3.918303 2.174830 3.416439 1.111631 2.647802 3.864155 4.698590 3.608941 4.710375 4.779268 5.860012 5.954227 6.859096 6.873514 3.815998 4.138024 4.969821 2.513525 2.470156 4.241687 3.782232 1.786822 0.000000 3.399850 6.043955 2.118392 4.853012 4.596042 3.957618 3.434363 2.530582 1.125505 2.169476 6.247536 2.164650 2.632370 2.890388 3.692659 4.046976 4.658252 4.775075 5.097483 4.781709 5.527128 4.591348 4.152849 3.761538 3.764741 2.893232 2.210989 0.000000 2.071815 6.159172 2.539613 5.140726 4.235833 4.637840 3.331293 3.809614 2.209464 1.116751 6.277252 3.504769 2.178648 2.730809 3.367128 4.090103 4.539591 4.799151 5.753815 3.909157 5.027356 5.606902 4.365803 2.989641 4.178223 4.585174 3.844148 2.625835 0.000000 6.895085 12.048203 4.513336 2.189601 2.805150 2.805326 4.218184 4.218774 6.008912 6.598025 1.095864 6.886773 8.020851 8.437775 9.102211 9.817462 10.395311 10.691145 3.094487 2.571858 3.157498 3.162003 2.567726 4.896486 4.798526 4.810325 4.880592 6.396884 6.091384 0.000000 7.716345 12.661549 4.978516 2.183503 3.493807 2.788107 4.707923 4.226870 6.419896 7.352164 1.095339 7.049447 8.724325 9.141654 9.757964 10.482670 11.025774 11.329233 2.510939 3.769272 3.790726 2.592090 3.092240 5.622191 4.935316 4.462209 4.906664 6.707907 7.046860 1.764915 0.000000 7.184691 12.717814 4.977287 2.183621 2.788593 3.493662 4.221815 4.714421 6.427815 7.147859 1.095334 6.950028 8.623185 9.260396 9.520877 10.642908 10.867650 11.352487 2.510668 3.098806 2.589913 3.792083 3.766198 4.909865 4.445904 4.957232 5.616772 6.988540 6.866960 1.764945 1.765296 0.000000 3.279119 5.652786 3.491233 6.012619 5.533133 5.586958 4.034968 4.108345 2.174151 2.888119 7.534434 1.097645 2.908183 3.783040 2.965565 4.524254 3.857554 4.528937 5.893836 6.012533 6.141679 6.221005 6.070987 4.073169 3.813833 3.883678 4.208882 2.416525 3.933327 7.910242 8.057436 8.031394 0.000000 2.439610 6.823424 2.979543 5.147842 4.378121 5.159184 2.856648 3.936290 2.186970 2.729100 6.624999 1.098288 3.423508 4.627082 3.476079 5.609296 4.690266 5.607538 5.012657 4.942308 4.764630 5.961090 5.678846 2.681078 2.528564 3.758773 4.458625 3.085241 3.697887 7.036580 7.298847 6.930787 1.755638 0.000000 3.842511 7.359013 2.778708 4.636326 4.419290 4.375477 3.065705 3.011249 2.190032 3.515636 6.163456 1.093297 4.163278 4.994567 4.519703 5.964463 5.566135 6.187068 4.317263 5.134573 4.990071 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|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 1.13230 0.85947 0.94066 0.91765 1.08887 1.07863 1.28831 0.32367 0.34308 0.48568 1.13226 0.85948 0.94604 0.88905 1.05525 1.11039 1.30831 0.29411 0.31219 0.52315 1.15949 0.83075 0.83285 0.79581 0.89246 0.99088 1.10272 0.05901 0.14223 0.28255 1.17433 0.81419 0.72491 0.52921 0.86272 0.87046 0.88140 0.01585 0.05048 0.08999 1.17428 0.81415 0.72288 0.63622 0.86971 0.90705 0.88969 0.07165 0.18230 0.16307 1.17429 0.81416 0.72357 0.63157 0.86895 0.88209 0.91381 0.06517 0.15505 0.18688 1.17434 0.81409 0.73067 0.64447 0.87326 0.83634 0.91241 0.07371 0.10856 0.17402 1.17435 0.81415 0.73112 0.63376 0.88483 0.88573 0.85370 0.10192 0.16785 0.14619 1.17441 0.81402 0.73396 0.56271 0.79143 0.91291 0.87148 0.01481 0.17485 0.02271 1.17443 0.81390 0.73897 0.63910 0.91533 0.75632 0.88537 0.11822 0.04957 0.14705 1.17423 0.81427 0.72659 0.69201 0.88772 0.91824 0.91510 0.16714 0.22650 0.22103 1.17417 0.81431 0.72289 0.69257 0.93005 0.90032 0.90691 0.24163 0.16965 0.19932 1.17431 0.81391 0.75093 0.40350 0.89809 0.92207 0.79810 -0.15808 -0.22762 0.19527 1.17435 0.81402 0.75023 0.53541 0.92028 0.93670 0.77428 0.12113 0.14441 0.24577 1.17436 0.81399 0.75260 0.54637 0.92130 0.95325 0.75012 -0.00194 0.20141 0.21872 1.17428 0.81413 0.74313 0.52096 0.92063 0.91621 0.82191 0.11355 0.12279 0.27626 1.17431 0.81408 0.74795 0.53533 0.93556 0.91554 0.79549 0.09717 0.10727 0.25334 1.17444 0.81402 0.77892 0.29654 0.76443 0.97214 0.80971 -0.00825 -0.08807 0.18688 0.51382 0.29121 0.51129 0.28350 0.51514 0.29079 0.51527 0.29142 0.51131 0.28678 0.52622 0.32247 0.51440 0.28299 0.51508 0.30705 0.51525 0.27581 0.51142 0.26617 0.51144 0.26205 0.51447 0.27040 0.51530 0.26780 0.51542 0.26836 0.51180 0.23967 0.51143 0.25448 0.51540 0.26315 0.49218 0.18452 0.51948 0.24293 0.51124 0.21288 0.51938 0.25616 0.51444 0.23167 0.48599 0.16355 -2.4266 -2.0900 1.1858 3.4150 -105.5744 -103.3107 -112.6698 -13.9986 1.6011 -0.1008 1.6105 3.8743 -5.4848 -13.9986 1.6011 -0.1008 49.8345 -22.9344 2.4199 43.1216 -69.1599 8.1987 -1.1988 -7.8258 1.5157 4.1276 -8054.4566 -802.8103 -528.5098 -595.6011 75.7829 -159.2219 46.5837 92.2503 52.4554 -1307.8856 -1485.2669 -231.5497 -16.2325 39.0532 -46.8611 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420881 0.000000 2.661926 7.969677 0.000000 5.137281 10.929266 2.977559 0.000000 4.546547 10.288190 2.495089 1.547104 0.000000 4.294910 10.051343 2.508556 1.547308 2.514850 0.000000 3.814856 8.962238 1.489614 2.563679 1.543225 2.933177 0.000000 3.509861 8.694560 1.492927 2.550909 2.912208 1.540383 2.451474 0.000000 2.450233 6.562447 1.509166 4.438603 3.892724 3.847180 2.560775 2.483265 0.000000 1.458694 5.764384 2.455835 5.267431 4.846582 4.321988 3.795367 3.108487 1.585957 0.000000 6.219450 12.288031 4.393068 1.542513 2.560576 2.561083 3.936218 3.926824 5.890100 6.562758 0.000000 3.107911 6.269318 2.547385 5.289266 4.351255 5.048824 2.886354 3.831330 1.538064 2.579616 6.709082 0.000000 2.448156 4.245718 3.842484 6.745012 6.230349 5.824147 5.040144 4.536786 2.604981 1.518795 8.067875 2.981661 0.000000 3.758359 3.753009 4.656083 7.489401 7.133512 6.505619 5.854281 5.087966 3.293818 2.542862 8.883405 3.716701 1.415936 0.000000 2.790033 3.703464 4.728021 7.613905 6.895125 6.797026 5.761540 5.642170 3.601696 2.558893 8.855365 3.506553 1.416974 2.436899 0.000000 4.899112 2.480261 5.994434 8.871987 8.442025 7.915462 7.112495 6.493091 4.575126 3.848695 10.273788 4.688402 2.462095 1.412492 2.824365 0.000000 4.193257 2.406406 6.048769 8.975658 8.238428 8.155093 7.034707 6.936082 4.801564 3.855980 10.246632 4.522849 2.459330 2.821766 1.409217 2.453614 0.000000 5.066967 1.409499 6.583211 9.533676 8.926846 8.643055 7.624535 7.296388 5.195648 4.356136 10.886820 5.024948 2.837479 2.441952 2.440201 1.415843 1.413477 0.000000 5.811638 11.198963 3.359426 1.112677 2.164164 2.164109 2.805882 2.795495 4.658499 5.695362 2.169072 5.470640 7.108274 7.686805 8.083070 9.052590 9.391756 9.821445 0.000000 4.160825 10.221210 2.764161 2.178656 1.108856 2.798994 2.172138 3.329074 4.137259 4.787189 2.776417 4.566109 6.166934 7.229974 6.664141 8.516409 8.036049 8.865693 3.082117 0.000000 5.498946 11.045437 3.444460 2.193074 1.107959 3.486846 2.172806 3.912928 4.715814 5.801096 2.818875 4.914520 7.112768 8.002702 7.711646 9.267512 9.014444 9.716720 2.494143 1.786106 0.000000 5.136255 10.656748 3.457043 2.193767 3.486648 1.107764 3.930091 2.174041 4.645052 5.029886 2.824979 5.951617 6.486162 7.011296 7.556292 8.420156 8.878702 9.257632 2.490825 3.823916 4.346215 0.000000 3.877890 9.977210 2.783611 2.180623 2.804968 1.108438 3.355983 2.171846 4.098694 4.235560 2.775949 5.270027 5.742643 6.586763 6.564027 7.975235 7.952582 8.572132 3.083008 2.633167 3.826977 1.785903 0.000000 3.800406 8.665449 2.121518 3.509159 2.173025 3.925916 1.101563 3.402781 2.757135 3.940186 4.727362 2.498249 4.987814 5.912322 5.469776 7.053625 6.683976 7.385205 3.808526 2.473160 2.499252 4.969233 4.164823 0.000000 4.679710 9.256662 2.160043 2.849390 2.183909 3.357225 1.119456 2.746565 2.906427 4.364004 4.274837 3.154586 5.499112 6.088441 6.342924 7.313731 7.527803 7.952202 2.633211 3.094558 2.484243 4.166562 4.051134 1.791992 0.000000 4.416507 8.977459 2.151064 2.837142 3.331841 2.185147 2.732632 1.119467 2.822617 3.745661 4.268465 4.058448 5.011939 5.312855 6.221030 6.676922 7.422691 7.615269 2.621234 4.023083 4.145178 2.490394 3.096671 3.734805 2.550418 0.000000 3.254152 8.165193 2.122791 3.505747 3.912716 2.177828 3.402227 1.104217 2.617595 2.699616 4.730850 4.132969 4.055936 4.508317 5.240177 5.915903 6.491236 6.773378 3.802811 4.146590 4.958115 2.508502 2.483211 4.226370 3.744730 1.789596 0.000000 3.393032 6.615827 2.164554 4.741945 4.450329 4.096598 3.103965 2.578391 1.115738 2.207552 6.253701 2.167140 2.948604 3.140063 4.161559 4.411875 5.192566 5.290647 4.729535 4.894298 5.229007 4.695281 4.565146 3.483894 3.071494 2.499828 2.622243 0.000000 2.111410 6.209581 2.750950 5.203633 5.113110 4.009052 4.225491 2.825481 2.195553 1.114515 6.449065 3.506240 2.142764 2.726068 3.335666 4.092685 4.520342 4.819245 5.600268 5.105320 6.144309 4.506444 3.946428 4.618186 4.715539 3.448305 2.062933 2.425370 0.000000 5.948784 12.234039 4.562591 2.194287 2.829968 2.832335 4.249688 4.241271 6.063030 6.520009 1.107108 6.868971 8.020301 8.958083 8.682574 10.332813 10.090093 10.838444 3.098738 2.590037 3.197808 3.208999 2.592054 4.906189 4.828630 4.823395 4.913371 6.580629 6.435005 0.000000 6.856388 12.840235 5.035071 2.200970 3.527564 2.818710 4.757488 4.262870 6.487499 7.092472 1.106197 7.456591 8.604948 9.315495 9.491098 10.724049 10.874925 11.432038 2.524983 3.800097 3.829592 2.631135 3.117568 5.649971 4.976883 4.489842 4.939825 6.718171 6.815670 1.787383 0.000000 6.972263 12.973610 5.030648 2.200566 2.819358 3.527721 4.267170 4.745005 6.506974 7.330409 1.106222 7.137252 8.805687 9.637153 9.542384 11.006260 10.920521 11.586749 2.523117 3.123246 2.625345 3.833291 3.801438 4.931793 4.487468 4.964727 5.649614 6.875979 7.322921 1.787542 1.788306 0.000000 3.569652 5.314996 3.483409 6.312284 5.442107 5.953968 3.960685 4.619025 2.166204 2.812378 7.757658 1.102534 2.626448 3.106198 3.062846 3.844775 3.810987 4.144278 6.443186 5.649549 6.003916 6.785873 6.171989 3.583051 4.115213 4.765388 4.735584 2.471805 3.733145 7.920135 8.461834 8.213187 0.000000 2.808175 6.424483 2.834078 5.443720 4.308953 5.277603 3.047951 4.276745 2.195644 2.816672 6.729547 1.105011 3.219570 4.250459 3.348477 5.145379 4.424396 5.211777 5.805179 4.278664 4.836690 6.276650 5.299842 2.373969 3.603840 4.719102 4.591526 3.100065 3.866466 6.733484 7.573386 7.124770 1.780497 0.000000 4.071269 7.093644 2.850679 5.163773 4.168888 5.204823 2.665944 4.066141 2.202868 3.555448 6.593857 1.103447 4.028210 4.593475 4.577403 5.519023 5.506634 5.917544 5.172627 4.587703 4.521911 6.095727 5.591734 2.221805 2.612446 4.068430 4.590583 2.535336 4.364328 6.889525 7.362612 6.877430 1.780991 1.799116 0.000000 1.013376 7.318890 1.943657 4.177624 3.559437 3.463535 2.984147 2.860351 2.302214 1.937588 5.240089 3.055267 3.233208 4.452171 3.701375 5.684268 5.110034 5.949420 4.904111 3.159888 4.530559 4.399575 3.053745 3.074556 3.939013 3.835034 2.868567 3.300694 2.448042 4.986576 5.925401 5.967142 3.790534 2.760273 3.825773 0.000000 4.142402 4.642411 4.509909 7.148318 6.988007 6.113211 5.734337 4.655853 3.245024 2.750121 8.562653 3.962116 2.182635 1.097480 3.435982 2.168089 3.919070 3.431589 7.232146 7.212749 7.870792 6.484693 6.332238 5.976673 5.830280 4.714064 4.027807 2.761421 2.590084 8.740246 8.891643 9.338710 3.492105 4.685843 4.693075 4.667955 0.000000 2.382793 4.586017 4.610323 7.348034 6.519016 6.621443 5.537046 5.648966 3.755191 2.743377 8.479795 3.584903 2.161124 3.420048 1.093632 3.917674 2.181642 3.437847 7.934943 6.136660 7.308376 7.463784 6.256617 5.147526 6.269674 6.364481 5.346817 4.548324 3.614383 8.198996 9.184935 9.134120 3.410169 3.102192 4.647671 3.263610 4.329817 0.000000 5.881313 2.745724 6.746156 9.542270 9.208507 8.562134 7.852941 7.102714 5.323140 4.723723 10.971047 5.485170 3.454894 2.181672 3.922609 1.098282 3.450655 2.187893 9.627867 9.367955 10.023898 8.972475 8.708032 7.861424 7.935626 7.151853 6.495164 4.960603 4.817018 11.100570 11.355237 11.709479 4.607540 6.062269 6.205761 6.620536 2.495486 5.015824 0.000000 4.833784 2.598245 6.846990 9.730246 8.893759 8.968472 7.744049 7.824426 5.678017 4.746138 10.944784 5.244643 3.457743 3.915773 2.189235 3.436479 1.094237 2.165585 10.204070 8.601957 9.624419 9.740339 8.688691 7.282845 8.297713 8.367090 7.418663 6.165943 5.463513 10.717025 11.625172 11.585513 4.565234 4.965845 6.197642 5.747958 5.012934 2.540070 4.343212 0.000000 7.030023 0.989279 8.389048 11.323353 10.767612 10.410869 9.404258 9.002883 6.943999 6.214323 12.718774 6.730223 4.715765 3.939134 4.423006 2.538775 3.245436 1.987285 11.517357 10.779320 11.531925 10.945352 10.411610 9.179420 9.606146 9.187490 8.438929 6.842025 6.547123 12.728436 13.216245 13.418420 5.737990 7.022025 7.494069 7.900793 4.655799 5.387327 2.381609 3.569311 0.000000 1.4215262 0.1533690 0.1516808 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10420 LenP2D= 33543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.126750396062 -789.237493949176 -0.110743553114 -789.495304071708 -0.257810122533 -789.503638673055 -0.008334601347 -789.513215003783 -0.009576330727 -789.513954522310 -0.000739518527 -789.513986239734 -0.000031717424 -789.513991230307 -0.000004990573 -789.514024270366 -0.000033040059 -789.514024283883 -0.000000013517 -789.514024668020 -0.000000384137 -789.514024842023 -0.000000174003 -789.514024849283 -0.000000007260 -789.514024849586 -0.000000000303 -789.514024849605 -0.000000000018 -789.514024849607 -0.000000000003 -789.514024850 16 7.860256957560e+02 -4.527347586530e+03 1.607774990317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.54691645e-01 -8.22254238e-01 4.66539086e-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 8 8 7 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 -0.002237223 0.020665563 -0.010832123 0.026753886 -0.002888807 0.004633504 -0.006034240 0.001707237 0.014038446 -0.002451517 -0.001205354 -0.000952261 0.000913301 0.003339990 -0.000606075 0.000870817 -0.001178231 0.003389538 0.003928877 -0.006094202 -0.008577348 0.004089226 -0.005814910 -0.009744608 0.002164707 -0.015909122 -0.008706042 0.004186920 -0.006288721 0.000636815 -0.003003778 0.001573094 0.001937533 0.004037604 0.005698681 0.002588009 -0.007026074 -0.000423416 -0.005261765 -0.004089072 -0.004717640 0.000313006 -0.006031043 0.009855164 0.000198169 -0.001501196 0.001575763 0.000076341 0.000384172 -0.001283637 0.000199999 0.000019066 0.004082425 0.000512212 0.001697619 -0.001747252 -0.002675751 0.001145660 -0.001417312 0.001283218 -0.001698567 0.002746400 0.000896445 -0.001646053 -0.000232734 0.002793368 0.001011565 0.001822288 -0.000949816 -0.009671205 -0.002475405 0.005755868 -0.000577164 0.001178279 0.003175597 -0.001675942 0.003729598 0.003332023 -0.000498336 0.003250264 -0.001109375 -0.005823892 0.007087634 -0.006334516 0.000460705 -0.003810895 0.009937210 0.002907762 -0.003837264 -0.005578491 -0.003548607 -0.004014446 0.005077629 -0.004148984 0.005857160 -0.001946923 0.003960227 -0.001157643 0.001907739 -0.001548735 0.002648550 -0.001958437 -0.005048506 -0.001742469 0.005952305 0.004616142 0.000875951 -0.002495548 -0.003277407 -0.003158207 -0.001156000 -0.000106496 -0.001544562 -0.001052994 0.004609541 -0.008008825 0.000534242 0.003559066 0.002203206 0.000718451 0.000327176 -0.000946192 0.000050404 0.026753886 0.005304094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.533647932380 -789.533662009230 -0.000014076849 -789.533661644900 0.000000364329 -789.533662119622 -0.000000474722 -789.533662124620 -0.000000004997 -789.533662127343 -0.000000002723 -789.533662127459 -0.000000000117 -789.533662127494 -0.000000000035 -789.533662127 8 7.854604468629e+02 -4.513176499134e+03 1.600942536500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 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 -18.786480 -18.730032 -14.004040 -9.960807 -9.941855 -9.934294 -9.923576 -9.922628 -9.905180 -9.904008 -9.903932 -9.901013 -9.895149 -9.894301 -9.894019 -9.893138 -9.884153 -9.882339 -0.963009 -0.909938 -0.843715 -0.770233 -0.739093 -0.698495 -0.686012 -0.672137 -0.668329 -0.628158 -0.604997 -0.568318 -0.558144 -0.553224 -0.531781 -0.506239 -0.493333 -0.485073 -0.447481 -0.434493 -0.425173 -0.422485 -0.405930 -0.400669 -0.394174 -0.387376 -0.385916 -0.375466 -0.369191 -0.365627 -0.350372 -0.347271 -0.339679 -0.332844 -0.327459 -0.321891 -0.317611 -0.309001 -0.306331 -0.305678 -0.289807 -0.283179 -0.278585 -0.272193 -0.267980 -0.257099 -0.221514 -0.201600 -0.190242 -0.177451 -0.033506 -0.019236 0.036617 0.066800 0.074975 0.085251 0.087625 0.092871 0.097534 0.103957 0.107439 0.107786 0.118155 0.126871 0.129247 0.138110 0.143057 0.146334 0.151019 0.153166 0.158675 0.161891 0.162455 0.169222 0.171353 0.176672 0.184440 0.188493 0.191825 0.200136 0.206649 0.209243 0.212060 0.215942 0.221015 0.223600 0.230657 0.239427 0.244483 0.256302 0.267711 0.274338 0.278854 0.288912 0.298768 0.305137 0.312378 0.317495 0.320963 0.329717 0.340303 0.344862 0.347242 0.350955 0.355544 0.356917 0.363054 0.367762 0.370182 0.379957 0.387438 0.398996 0.410231 0.417992 0.420323 0.425439 0.434690 0.445822 0.452554 0.457467 0.462568 0.470742 0.483731 0.497531 0.502780 0.513070 0.519484 0.530912 0.537652 0.564371 0.574208 0.584134 0.596683 0.623764 0.630718 0.648521 0.664946 0.700121 0.703933 0.712418 0.715891 0.733710 0.761098 0.788707 0.813570 0.823547 0.845111 0.854684 0.882476 0.900010 0.915691 0.931116 0.934615 0.943826 0.954828 0.967363 0.976350 0.995517 0.997383 1.032983 1.040317 1.044986 1.056146 1.061592 1.068344 1.079681 1.080576 1.099143 1.114379 1.133096 1.143232 1.167868 1.171896 1.180562 1.187282 1.202566 1.203442 1.217436 1.225595 1.260283 1.273333 1.330314 1.397038 1.404463 1.444646 1.477892 1.499380 1.609531 1.725545 1.793030 22.319725 22.470366 22.523540 22.567516 22.583424 22.588847 22.604124 22.639901 22.649477 22.653704 22.682012 22.688151 22.690934 22.715051 22.789319 31.545275 41.524968 41.575626 29.117039 29.117734 22.049514 15.957496 15.958603 15.959448 15.957706 15.958147 15.954895 15.959471 15.954884 15.954170 15.954599 15.956998 15.957003 15.954709 15.956947 15.955728 2.581798 2.381890 1.778503 1.552532 1.396469 1.590534 1.422703 1.600023 1.625397 1.440878 1.579293 1.509647 1.477687 1.497617 1.544734 1.429349 1.195613 1.458801 1.133426 1.434053 1.147555 1.270198 1.209057 1.212342 1.230526 1.170185 1.115605 1.385660 1.241996 1.287776 1.168222 1.315820 1.295300 1.101584 1.315771 1.490796 1.360035 1.270600 1.313343 1.636372 1.721165 1.280464 1.398876 1.461910 1.379096 1.962943 1.137155 2.120158 1.702092 1.761582 1.367298 1.649642 1.467826 1.416616 1.164853 1.470956 1.239800 1.284363 1.225519 1.168224 1.391898 1.366849 1.310741 1.234875 1.067155 1.315359 1.233982 1.569014 1.398222 1.428377 1.414766 1.369504 1.324523 1.244516 1.422055 1.405164 1.201469 1.388343 1.259908 1.382357 1.354129 1.198080 1.327420 1.367154 1.490716 1.316063 1.472146 1.520868 1.560078 1.397396 1.375323 1.516164 1.379104 1.482773 1.698692 1.555695 1.726225 1.463691 1.554017 1.494135 1.701680 1.638831 1.661006 1.865633 1.810038 1.569975 1.937928 1.759086 1.717556 1.811353 2.057816 1.771019 2.243628 1.886950 1.625097 1.947294 1.878383 2.131348 2.212509 2.301449 2.256173 2.416658 2.157693 2.110388 1.874266 2.265365 2.004133 1.981839 1.959779 2.086892 2.052493 2.105256 2.005515 2.287793 3.186023 2.664610 2.021114 2.232820 2.301633 2.234603 2.534965 2.192410 2.296194 2.326504 2.515580 2.703671 2.839323 2.790299 2.947381 2.825111 2.780782 2.703452 3.018223 3.069677 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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|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 1.13234 0.85944 0.94180 0.92688 1.07454 1.25304 1.11206 0.29224 0.47360 0.40036 1.13231 0.85944 0.94864 0.89963 1.01981 1.21847 1.21418 0.28393 0.43612 0.42455 1.15941 0.83089 0.82173 0.79418 0.89900 0.91899 1.18336 0.09216 0.05892 0.42113 1.17434 0.81419 0.72448 0.53293 0.85816 0.85691 0.89412 0.01231 0.02033 0.12028 1.17429 0.81416 0.72282 0.63781 0.86980 0.88225 0.90775 0.08296 0.14147 0.18578 1.17429 0.81417 0.72299 0.63755 0.86151 0.89977 0.90027 0.06761 0.17143 0.18072 1.17433 0.81418 0.73055 0.64388 0.85750 0.87534 0.89534 0.06230 0.14660 0.18303 1.17433 0.81415 0.73004 0.63721 0.89741 0.81020 0.92189 0.09214 0.09569 0.18400 1.17443 0.81406 0.73311 0.55960 0.77178 0.90568 0.88576 0.01140 0.05497 0.12185 1.17443 0.81393 0.73580 0.62940 0.88410 0.89691 0.76925 0.09322 0.16902 0.04926 1.17426 0.81430 0.72487 0.70193 0.88117 0.91790 0.90378 0.16546 0.23354 0.20994 1.17420 0.81428 0.72060 0.72830 0.92847 0.87299 0.92195 0.23092 0.15710 0.22714 1.17436 0.81392 0.75047 0.43194 0.89451 0.85541 0.84835 -0.15978 -0.04343 0.00023 1.17438 0.81404 0.74896 0.54924 0.91011 0.86142 0.84337 0.09803 0.20541 0.19302 1.17439 0.81402 0.75283 0.55864 0.91667 0.84406 0.84845 0.04747 0.19856 0.21309 1.17432 0.81415 0.74339 0.53255 0.91511 0.86117 0.85782 0.11884 0.16950 0.20521 1.17434 0.81411 0.74851 0.54310 0.92200 0.86082 0.84549 0.07149 0.19267 0.17698 1.17448 0.81405 0.77556 0.32384 0.75260 0.88909 0.88105 -0.00973 0.05205 0.06844 0.51583 0.29156 0.51109 0.29033 0.51324 0.29121 0.51334 0.29082 0.51113 0.28521 0.51890 0.24306 0.51202 0.30712 0.51132 0.30127 0.51904 0.26318 0.51658 0.28174 0.51821 0.28789 0.50995 0.27876 0.51078 0.27613 0.51081 0.27618 0.50882 0.23967 0.50806 0.26214 0.51337 0.26012 0.46174 0.18480 0.51643 0.25696 0.51046 0.20506 0.51381 0.27168 0.51157 0.24159 0.48592 0.16420 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 O O N 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 -0.466298 -0.437069 -0.179764 -0.008057 -0.419082 -0.430315 -0.383051 -0.357061 -0.032633 -0.215313 -0.727135 -0.775955 0.434023 -0.397979 -0.368181 -0.392054 -0.349524 0.278561 0.192610 0.198578 0.195550 0.195839 0.203654 0.238035 0.180856 0.187417 0.217782 0.201687 0.193899 0.211285 0.213087 0.213008 0.251512 0.229797 0.226504 0.353455 0.226616 0.284475 0.214516 0.246838 0.349885 0.00000 -1.00041163e+00 -5.67823857e-01 1.49926406e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5428 -1.4433 3.8107 4.8032 -102.2414 -106.1611 -112.9988 -7.5994 7.8513 -3.8086 4.8923 0.9727 -5.8650 -7.5994 7.8513 -3.8086 56.3774 -6.2823 15.6732 14.5977 -52.2086 59.9029 21.0663 0.7045 2.9291 -18.6740 -8140.6252 -696.0846 -585.5778 -408.3212 389.0984 -49.1213 -13.3328 62.2374 -13.5090 -1481.2975 -1446.0691 -201.2544 -80.3549 13.3393 -18.8631 0 -789.5336621 7.525E-9 3.177E-5 3.6373306,0.7231756,-4.3605063,-5.6499931,5.8372673,-2.8316344 C01 [X(C15H23N1O2)] -1.0004116 -0.5678239 1.4992641 @ 0.000147866 0.000013724 -0.000011174 0.000003587 0.000000333 0.000005705 -0.000068086 0.000049761 0.000061190 0.000011326 0.000008948 0.000022513 -0.000041435 0.000056941 0.000033536 0.000002082 -0.000046780 -0.000007195 0.000051719 -0.000095217 -0.000058485 0.000024597 0.000048592 -0.000047871 -0.000054679 0.000012901 -0.000042697 0.000012316 -0.000014528 -0.000091175 -0.000019637 -0.000008248 0.000001227 0.000081533 -0.000034026 -0.000016279 0.000019512 -0.000001090 0.000028241 -0.000013768 0.000014679 0.000030478 -0.000027252 0.000000136 -0.000013896 0.000013558 0.000003824 0.000004435 0.000036726 0.000019524 -0.000014228 -0.000020049 0.000008362 -0.000013259 0.000002038 0.000001008 0.000000280 0.000005817 -0.000017126 -0.000023040 0.000013154 -0.000023195 -0.000016153 -0.000005334 -0.000006311 0.000008952 -0.000003977 -0.000018848 0.000008887 -0.000064789 0.000006267 -0.000017739 -0.000009795 0.000030011 0.000002070 -0.000013080 0.000001643 0.000019187 -0.000008051 0.000003970 0.000036918 0.000015068 0.000018169 0.000055692 0.000000568 0.000026770 0.000021680 -0.000000782 -0.000016228 0.000009566 0.000004695 -0.000009523 0.000009679 0.000004682 -0.000015919 -0.000004793 -0.000007770 0.000010745 -0.000019531 -0.000005707 0.000002565 -0.000017131 0.000019183 -0.000004317 0.000001982 -0.000093803 -0.000053455 0.000057776 0.000006062 0.000010825 0.000003586 -0.000004970 -0.000010256 -0.000000590 0.000001534 0.000017078 0.000000708 -0.000013901 -0.000008017 -0.000011089 -0.000000758 0.000016312 0.000002037 226.16599999999988 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000211489 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22439.inp" -scrdir="/scratch/" chk=000211489-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211489 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 16 16 14 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 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 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 2 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 (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| 0.000221 0.000050 0.072716 0.026951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.552421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.2398883598 226 524 226 68 68 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 41 41 41 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420881 0.000000 2.661927 7.969676 0.000000 5.137281 10.929266 2.977559 0.000000 4.546547 10.288190 2.495090 1.547103 0.000000 4.294910 10.051343 2.508556 1.547308 2.514850 0.000000 3.814855 8.962237 1.489613 2.563680 1.543225 2.933177 0.000000 3.509861 8.694560 1.492927 2.550909 2.912208 1.540382 2.451474 0.000000 2.450232 6.562446 1.509166 4.438604 3.892724 3.847180 2.560775 2.483265 0.000000 1.458694 5.764383 2.455835 5.267431 4.846583 4.321988 3.795366 3.108488 1.585957 0.000000 6.219450 12.288030 4.393068 1.542513 2.560575 2.561082 3.936218 3.926824 5.890100 6.562758 0.000000 3.107911 6.269318 2.547385 5.289266 4.351255 5.048824 2.886353 3.831331 1.538064 2.579616 6.709081 0.000000 2.448156 4.245717 3.842484 6.745013 6.230349 5.824147 5.040143 4.536786 2.604981 1.518795 8.067874 2.981661 0.000000 3.758360 3.753009 4.656083 7.489402 7.133513 6.505619 5.854280 5.087967 3.293817 2.542862 8.883405 3.716702 1.415936 0.000000 2.790033 3.703463 4.728021 7.613906 6.895126 6.797026 5.761540 5.642171 3.601696 2.558893 8.855366 3.506554 1.416974 2.436899 0.000000 4.899113 2.480260 5.994434 8.871988 8.442025 7.915462 7.112494 6.493091 4.575125 3.848695 10.273788 4.688402 2.462095 1.412492 2.824365 0.000000 4.193257 2.406406 6.048769 8.975658 8.238428 8.155093 7.034707 6.936082 4.801564 3.855980 10.246632 4.522849 2.459330 2.821765 1.409216 2.453613 0.000000 5.066967 1.409499 6.583211 9.533675 8.926846 8.643055 7.624534 7.296388 5.195648 4.356136 10.886820 5.024949 2.837478 2.441951 2.440201 1.415842 1.413477 0.000000 5.811638 11.198963 3.359427 1.112677 2.164164 2.164109 2.805883 2.795495 4.658500 5.695363 2.169071 5.470641 7.108274 7.686805 8.083070 9.052590 9.391756 9.821445 0.000000 4.160825 10.221210 2.764162 2.178656 1.108857 2.798994 2.172139 3.329074 4.137259 4.787189 2.776417 4.566109 6.166934 7.229974 6.664142 8.516409 8.036049 8.865693 3.082117 0.000000 5.498946 11.045437 3.444460 2.193074 1.107959 3.486846 2.172807 3.912928 4.715814 5.801096 2.818875 4.914520 7.112768 8.002702 7.711647 9.267512 9.014444 9.716720 2.494144 1.786106 0.000000 5.136255 10.656747 3.457043 2.193767 3.486647 1.107763 3.930091 2.174040 4.645052 5.029886 2.824978 5.951617 6.486162 7.011296 7.556292 8.420156 8.878702 9.257631 2.490824 3.823915 4.346215 0.000000 3.877890 9.977210 2.783612 2.180623 2.804968 1.108439 3.355983 2.171847 4.098695 4.235560 2.775949 5.270027 5.742643 6.586763 6.564028 7.975235 7.952582 8.572131 3.083008 2.633167 3.826977 1.785903 0.000000 3.800407 8.665449 2.121519 3.509160 2.173025 3.925916 1.101563 3.402781 2.757135 3.940186 4.727362 2.498249 4.987814 5.912323 5.469777 7.053625 6.683976 7.385205 3.808526 2.473160 2.499252 4.969233 4.164823 0.000000 4.679711 9.256662 2.160043 2.849390 2.183909 3.357224 1.119456 2.746565 2.906428 4.364004 4.274837 3.154586 5.499112 6.088441 6.342925 7.313731 7.527804 7.952203 2.633211 3.094558 2.484243 4.166562 4.051134 1.791992 0.000000 4.416507 8.977459 2.151064 2.837143 3.331841 2.185147 2.732632 1.119467 2.822617 3.745661 4.268464 4.058449 5.011939 5.312855 6.221031 6.676922 7.422691 7.615269 2.621234 4.023084 4.145178 2.490394 3.096672 3.734806 2.550419 0.000000 3.254152 8.165192 2.122791 3.505748 3.912716 2.177829 3.402227 1.104218 2.617595 2.699616 4.730851 4.132970 4.055936 4.508317 5.240177 5.915903 6.491235 6.773377 3.802812 4.146591 4.958116 2.508502 2.483211 4.226370 3.744730 1.789597 0.000000 3.393032 6.615827 2.164553 4.741945 4.450329 4.096598 3.103964 2.578391 1.115738 2.207553 6.253701 2.167140 2.948603 3.140063 4.161559 4.411875 5.192566 5.290647 4.729535 4.894298 5.229007 4.695281 4.565146 3.483893 3.071494 2.499828 2.622243 0.000000 2.111410 6.209580 2.750950 5.203633 5.113110 4.009052 4.225491 2.825481 2.195553 1.114515 6.449064 3.506241 2.142764 2.726068 3.335666 4.092686 4.520342 4.819245 5.600268 5.105320 6.144309 4.506444 3.946427 4.618187 4.715540 3.448306 2.062932 2.425371 0.000000 5.948784 12.234038 4.562592 2.194287 2.829967 2.832336 4.249688 4.241271 6.063031 6.520009 1.107109 6.868971 8.020300 8.958083 8.682574 10.332813 10.090093 10.838444 3.098738 2.590037 3.197808 3.208999 2.592054 4.906189 4.828630 4.823395 4.913372 6.580629 6.435005 0.000000 6.856388 12.840234 5.035070 2.200969 3.527563 2.818709 4.757488 4.262870 6.487499 7.092471 1.106196 7.456590 8.604948 9.315495 9.491098 10.724049 10.874925 11.432037 2.524982 3.800096 3.829591 2.631134 3.117568 5.649970 4.976882 4.489841 4.939825 6.718170 6.815669 1.787384 0.000000 6.972264 12.973610 5.030649 2.200566 2.819358 3.527722 4.267171 4.745005 6.506975 7.330409 1.106222 7.137252 8.805687 9.637153 9.542384 11.006260 10.920521 11.586749 2.523117 3.123246 2.625345 3.833290 3.801438 4.931793 4.487468 4.964728 5.649615 6.875979 7.322921 1.787543 1.788306 0.000000 3.569652 5.314996 3.483409 6.312284 5.442108 5.953968 3.960685 4.619026 2.166204 2.812379 7.757657 1.102535 2.626448 3.106198 3.062847 3.844775 3.810987 4.144278 6.443186 5.649550 6.003917 6.785872 6.171989 3.583051 4.115214 4.765388 4.735584 2.471805 3.733146 7.920134 8.461833 8.213187 0.000000 2.808175 6.424483 2.834078 5.443720 4.308953 5.277602 3.047950 4.276745 2.195644 2.816672 6.729547 1.105010 3.219570 4.250459 3.348478 5.145378 4.424397 5.211777 5.805179 4.278664 4.836689 6.276650 5.299842 2.373969 3.603840 4.719102 4.591526 3.100064 3.866466 6.733483 7.573385 7.124770 1.780497 0.000000 4.071269 7.093644 2.850679 5.163773 4.168888 5.204823 2.665944 4.066141 2.202868 3.555448 6.593856 1.103447 4.028210 4.593475 4.577403 5.519023 5.506634 5.917544 5.172627 4.587703 4.521912 6.095726 5.591734 2.221804 2.612446 4.068431 4.590583 2.535335 4.364328 6.889524 7.362612 6.877429 1.780990 1.799115 0.000000 1.013376 7.318890 1.943658 4.177625 3.559438 3.463535 2.984147 2.860351 2.302214 1.937587 5.240089 3.055267 3.233208 4.452171 3.701375 5.684268 5.110034 5.949420 4.904111 3.159889 4.530560 4.399575 3.053745 3.074556 3.939014 3.835034 2.868567 3.300694 2.448042 4.986576 5.925401 5.967142 3.790535 2.760273 3.825773 0.000000 4.142403 4.642410 4.509910 7.148318 6.988007 6.113211 5.734337 4.655854 3.245024 2.750121 8.562653 3.962117 2.182635 1.097480 3.435982 2.168089 3.919070 3.431589 7.232146 7.212750 7.870792 6.484693 6.332239 5.976673 5.830281 4.714065 4.027807 2.761422 2.590084 8.740246 8.891643 9.338710 3.492105 4.685843 4.693075 4.667955 0.000000 2.382792 4.586016 4.610323 7.348034 6.519016 6.621442 5.537045 5.648966 3.755190 2.743377 8.479795 3.584903 2.161124 3.420048 1.093632 3.917674 2.181642 3.437848 7.934943 6.136660 7.308376 7.463783 6.256616 5.147526 6.269674 6.364481 5.346816 4.548323 3.614383 8.198995 9.184934 9.134120 3.410169 3.102192 4.647671 3.263609 4.329817 0.000000 5.881313 2.745723 6.746157 9.542270 9.208507 8.562134 7.852941 7.102714 5.323140 4.723724 10.971047 5.485171 3.454894 2.181672 3.922609 1.098282 3.450655 2.187892 9.627867 9.367956 10.023899 8.972475 8.708032 7.861425 7.935627 7.151854 6.495164 4.960604 4.817019 11.100570 11.355237 11.709479 4.607540 6.062269 6.205761 6.620536 2.495486 5.015825 0.000000 4.833784 2.598244 6.846989 9.730246 8.893759 8.968471 7.744049 7.824425 5.678016 4.746137 10.944783 5.244643 3.457743 3.915772 2.189234 3.436479 1.094237 2.165584 10.204070 8.601957 9.624419 9.740338 8.688690 7.282845 8.297713 8.367090 7.418662 6.165942 5.463512 10.717025 11.625172 11.585513 4.565234 4.965845 6.197641 5.747958 5.012933 2.540070 4.343211 0.000000 7.030023 0.989280 8.389048 11.323353 10.767613 10.410869 9.404258 9.002884 6.943999 6.214324 12.718775 6.730224 4.715765 3.939134 4.423005 2.538775 3.245436 1.987286 11.517358 10.779320 11.531926 10.945352 10.411611 9.179421 9.606147 9.187491 8.438929 6.842025 6.547124 12.728437 13.216245 13.418421 5.737991 7.022025 7.494070 7.900793 4.655799 5.387327 2.381609 3.569311 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,14,15,16,17,5,6,7,8,4,9,13,18,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:41OONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s9;s4;s9;s10;s13;s13;s14;s15;s2s16s17;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4215263 0.1533690 0.1516808 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= 11935 NPrTT= 59787 LenC2= 10420 LenP2D= 33543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.166076078612 -789.263518963125 -0.097442884513 -789.509885534207 -0.246366571082 -789.524074520974 -0.014188986766 -789.532847672380 -0.008773151407 -789.533683494708 -0.000835822328 -789.533726917472 -0.000043422764 -789.533732174802 -0.000005257330 -789.533632660502 0.000099514300 -789.533632560123 0.000000100379 -789.533632963379 -0.000000403256 -789.533633067591 -0.000000104213 -789.533633081129 -0.000000013538 -789.533633081480 -0.000000000351 -789.533633081539 -0.000000000059 -789.533633081550 -0.000000000012 -789.533633082 16 7.854606017463e+02 -4.513176745705e+03 1.600942622517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860140. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.19D+02 8.95D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 9.97D+01 2.45D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.95D-01 4.52D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.29D-05 1.06D-03. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 6.99D-09 9.79D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.14D-13 1.23D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.54D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 557 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.975 -3.070 144.190 7.096 15.849 135.895 365.420 -11.741 261.564 12.043 56.981 257.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3174.800S 2017-11-19T17:12:26.000+01:00 -18.78648 -18.73003 -14.00404 -9.96081 -9.94185 -9.93429 -9.92357 -9.92262 -9.90518 -9.90401 -9.90393 -9.90101 -9.89515 -9.89430 -9.89402 -9.89314 -9.88415 -9.88234 -0.96301 -0.90994 -0.84371 -0.77023 -0.73909 -0.69850 -0.68601 -0.67214 -0.66833 -0.62816 -0.60500 -0.56832 -0.55814 -0.55322 -0.53178 -0.50624 -0.49333 -0.48507 -0.44748 -0.43449 -0.42517 -0.42248 -0.40593 -0.40067 -0.39417 -0.38737 -0.38591 -0.37547 -0.36919 -0.36563 -0.35037 -0.34727 -0.33968 -0.33284 -0.32746 -0.32189 -0.31761 -0.30900 -0.30633 -0.30568 -0.28981 -0.28318 -0.27859 -0.27219 -0.26798 -0.25710 -0.22152 -0.20160 -0.19024 -0.17745 -0.03351 -0.01924 0.03662 0.06680 0.07498 0.08525 0.08763 0.09287 0.09754 0.10396 0.10744 0.10779 0.11816 0.12687 0.12925 0.13811 0.14306 0.14633 0.15102 0.15317 0.15868 0.16189 0.16246 0.16922 0.17135 0.17667 0.18444 0.18849 0.19182 0.20014 0.20665 0.20925 0.21206 0.21594 0.22102 0.22360 0.23066 0.23943 0.24448 0.25630 0.26771 0.27434 0.27886 0.28891 0.29877 0.30514 0.31238 0.31750 0.32097 0.32972 0.34030 0.34486 0.34724 0.35096 0.35555 0.35692 0.36306 0.36777 0.37018 0.37996 0.38744 0.39900 0.41023 0.41799 0.42033 0.42545 0.43469 0.44582 0.45256 0.45747 0.46257 0.47074 0.48373 0.49753 0.50278 0.51307 0.51949 0.53091 0.53765 0.56437 0.57421 0.58414 0.59668 0.62377 0.63072 0.64852 0.66494 0.70013 0.70394 0.71242 0.71589 0.73371 0.76109 0.78871 0.81359 0.82355 0.84512 0.85468 0.88248 0.90001 0.91569 0.93112 0.93462 0.94383 0.95483 0.96736 0.97635 0.99551 0.99738 1.03298 1.04031 1.04499 1.05615 1.06159 1.06834 1.07968 1.08057 1.09914 1.11438 1.13310 1.14323 1.16787 1.17190 1.18056 1.18728 1.20257 1.20344 1.21744 1.22560 1.26028 1.27334 1.33031 1.39704 1.40447 1.44465 1.47789 1.49938 1.60953 1.72555 1.79303 22.31972 22.47037 22.52354 22.56752 22.58342 22.58885 22.60413 22.63990 22.64948 22.65371 22.68201 22.68815 22.69094 22.71505 22.78932 31.54528 41.52497 41.57563 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 O O N 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 -0.466303 -0.437073 -0.179714 -0.008060 -0.419182 -0.430231 -0.382919 -0.357148 -0.032661 -0.215253 -0.727113 -0.775965 0.433964 -0.397952 -0.368177 -0.392091 -0.349496 0.278583 0.192618 0.198588 0.195560 0.195821 0.203629 0.238008 0.180818 0.187423 0.217793 0.201692 0.193887 0.211276 0.213081 0.212998 0.251516 0.229802 0.226504 0.353446 0.226604 0.284486 0.214522 0.246836 0.349884 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 C C C C C C C C C C C C C C C -0.112857 -0.087189 -0.179714 0.184557 -0.025034 -0.030781 0.035907 0.048068 0.169031 -0.021366 -0.089758 -0.068143 0.433964 -0.171348 -0.083691 -0.177569 -0.102660 0.278583 0.00000 1.02642535e+00 -5.60807253e-01 -1.48424008e+00 2.48974745e+02 -3.06978309e+00 1.44189547e+02 7.09603394e+00 1.58490002e+01 1.35895004e+02 -24.1622 -0.0006 -0.0006 0.0004 7.0748 8.4748 25.2245 40.2314 41.6635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3351 40.2250 41.5301 66.8631 77.9264 141.4834 163.4027 190.3707 197.4011 209.3051 235.4709 255.9723 259.4078 293.9184 316.2956 344.4660 350.0988 361.6468 375.9899 383.2174 411.7444 429.0222 437.4569 460.8607 472.9241 519.0651 543.5341 599.8981 631.7837 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