Gaussian 09 GINC-KIMIK2034 CBGUSER 000205886 EM64L-G09RevD.01 15-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 236.18399999999986 0 1 AuxInfo=1/0/N:14,12,19,17,18,9,15,16,10,8,4,5,6,7,13,11,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,16.3,19.1/rA:43O1NNCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s11;s10;s12;s13;s13;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11227.inp" -scrdir="/scratch/" chk=000205886.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 000205886 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 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 11 4 5 8 6 7 11 6 20 21 7 22 23 24 25 26 27 9 28 29 10 30 31 13 32 33 12 14 34 35 15 16 36 37 38 17 39 18 40 19 41 19 42 43 1.2204 1.5 1.5019 1.5013 1.4848 1.4908 1.4161 1.5442 1.1104 1.113 1.5428 1.1116 1.1114 1.1171 1.1072 1.1155 1.1127 1.538 1.1119 1.1132 1.5358 1.1085 1.1077 1.5036 1.1125 1.108 1.5178 1.5241 1.1102 1.1091 1.4039 1.4036 1.0943 1.0989 1.0994 1.3971 1.0877 1.3973 1.0878 1.3986 1.0886 1.3985 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 4 4 5 6 6 7 2 2 2 6 6 20 2 2 2 7 7 22 3 3 3 4 4 24 3 3 3 5 5 26 2 2 2 9 9 28 8 8 8 10 10 30 9 9 9 13 13 32 1 1 3 11 11 11 14 14 34 10 10 15 12 12 12 36 36 37 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 2 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 7 11 11 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 3 12 12 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 110.302 111.2059 110.2615 111.4396 123.0369 117.6082 109.019 113.1476 107.8758 110.2486 109.37 107.0863 109.7357 108.0035 113.1737 108.9686 109.7586 107.0789 111.1391 107.4354 111.4065 109.5094 110.5542 106.6301 111.4489 109.3829 107.7845 110.0273 110.4068 107.6884 111.0066 112.8272 107.8747 109.4326 109.0866 106.4421 112.0744 110.3896 109.0378 109.4706 109.8481 105.8283 110.8718 109.1759 110.1714 111.0169 110.6829 104.7484 118.9945 123.6727 117.1301 110.864 110.0495 109.6387 109.7712 109.9276 106.4936 120.2927 120.27 119.4362 111.543 111.2729 111.2681 108.1784 108.2977 106.0574 120.1694 119.9498 119.8808 120.1754 119.8993 119.9251 120.2431 119.8419 119.915 120.2399 119.8446 119.9155 119.7359 120.127 120.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 1 1 1 3 3 3 11 11 11 34 34 34 35 35 35 10 10 16 16 10 10 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 9 28 29 9 28 29 4 24 25 4 24 25 5 26 27 5 26 27 1 12 1 12 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 10 30 31 10 30 31 10 30 31 13 32 33 13 32 33 13 32 33 15 16 15 16 15 16 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 59.9346 -63.1238 178.6061 -177.409 59.5326 -58.7375 -58.978 -177.6441 63.995 177.8136 59.1475 -59.2133 70.7893 -52.4611 -169.7464 -166.5309 70.2187 -47.0666 55.9248 -63.8591 179.6971 -92.2079 148.0082 31.5644 -54.7171 -176.6065 66.5784 95.3183 -26.5711 -143.3862 159.6632 -25.3172 13.3441 -171.6364 -58.2454 60.2968 177.498 66.5288 -174.9289 -57.7277 -175.9779 -57.4357 59.7655 55.897 177.4128 -63.8587 173.9655 -64.5187 54.2098 -69.0697 52.4461 171.1746 64.5724 -57.7353 -173.5895 -170.2476 67.4447 -48.4094 -54.1642 -176.4719 67.6739 -177.4711 -54.8568 59.6562 -54.6417 67.9726 -177.5145 61.1556 -176.2301 -61.7172 -86.488 93.1282 151.9725 -28.4114 36.0883 -144.2955 5.1454 126.7768 -116.4076 -169.6194 -47.988 68.8276 -177.5399 61.5539 -56.4846 60.6656 -60.2406 -178.2792 -56.1567 -177.0629 64.8986 179.7423 -0.3192 0.1229 -179.9386 -179.7551 0.4033 -0.1357 -179.9772 -0.0539 179.8922 -179.9924 -0.0463 0.0794 -179.8449 179.9209 -0.0034 -0.0035 179.9159 -179.9495 -0.0301 -0.0092 -179.9286 179.915 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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= 13203 NPrTT= 66174 LenC2= 11132 LenP2D= 35107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00153 0.00292 0.00296 0.00479 0.00489 0.00521 0.00721 0.00733 0.01027 0.01509 0.01532 0.01752 0.02053 0.02078 0.02087 0.02104 0.02109 0.02115 0.02117 0.02120 0.02605 0.03389 0.03662 0.04071 0.04128 0.04335 0.04434 0.04559 0.04675 0.04788 0.05331 0.05355 0.05495 0.05502 0.05562 0.05604 0.05665 0.06025 0.06154 0.07934 0.08447 0.08754 0.08854 0.08949 0.09041 0.09044 0.09263 0.09380 0.09486 0.09911 0.12285 0.12636 0.12812 0.12820 0.13015 0.15078 0.15864 0.15878 0.15999 0.16000 0.16000 0.16000 0.16006 0.16052 0.16353 0.18719 0.21637 0.21975 0.21992 0.22001 0.22078 0.22282 0.23398 0.23852 0.24475 0.25092 0.25496 0.27073 0.27659 0.28618 0.29072 0.29830 0.30106 0.30569 0.31057 0.31767 0.31955 0.32136 0.32232 0.32269 0.32300 0.32342 0.32376 0.32441 0.32522 0.32536 0.32587 0.32653 0.32738 0.32823 0.32854 0.33025 0.33189 0.33487 0.33733 0.33946 0.34346 0.34429 0.34976 0.35018 0.35067 0.35110 0.35287 0.36743 0.41561 0.41620 0.42417 0.45222 0.45775 0.45918 0.48797 0.85928 RFO step: Lambda=-2.85441740D-08. 1 2 3 0.00199416 0.00000144 0.00000000 0.00000074 0.00000025 0.00000025 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 A81 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 2.40397 2.80226 2.81029 2.80852 2.78529 2.79357 2.63482 2.91915 2.11971 2.08735 2.90893 2.08934 2.11644 2.09715 2.07913 2.08250 2.09505 2.91616 2.11867 2.09374 2.93495 2.09303 2.09395 2.87373 2.08898 2.09439 2.91062 2.90888 2.09503 2.09566 2.68300 2.68212 2.08865 2.08401 2.08371 2.67012 2.07441 2.67135 2.07417 2.67300 2.07149 2.67250 2.07156 2.07088 1.92506 1.97274 1.95181 1.97985 2.20710 2.09623 1.93037 1.94307 1.90757 1.90350 1.89701 1.88112 1.93311 1.89455 1.94689 1.90449 1.90027 1.88348 1.92947 1.90740 1.92945 1.89328 1.91277 1.89067 1.92526 1.87774 1.90599 1.94310 1.90620 1.90503 1.98791 1.94089 1.86849 1.90301 1.89535 1.86332 1.97311 1.93554 1.88535 1.90966 1.90958 1.84598 1.95792 1.88934 1.89045 1.93889 1.92326 1.86062 2.11404 2.12249 2.04665 1.95236 1.90883 1.90756 1.92002 1.91746 1.85502 2.10810 2.11137 2.06318 1.92652 1.93477 1.93383 1.89965 1.90034 1.86727 2.11269 2.08159 2.08889 2.11219 2.08120 2.08976 2.09646 2.09305 2.09366 2.09674 2.09297 2.09347 2.08511 2.09902 2.09904 1.01698 -1.10227 3.10485 -3.06678 1.09716 -0.97890 -1.02274 -3.11329 1.09690 3.04927 0.95873 -1.11427 1.20135 -0.95727 -2.98653 -2.89679 1.22778 -0.80149 0.94280 -1.13982 3.06398 -2.19706 2.00351 -0.07588 -0.94457 -3.06714 1.15049 2.19541 0.07284 -1.99272 3.12972 -0.01416 -0.01003 3.12927 -0.96711 1.12402 -3.09811 1.17535 -3.01671 -0.95565 -3.06132 -0.97020 1.09086 0.97093 3.05427 -1.12400 3.05551 -1.14433 0.96058 -1.17594 0.90740 3.01231 1.03604 -1.11613 -3.13153 -3.06816 1.06286 -0.95254 -1.04407 3.08694 1.07154 3.13731 -1.00033 1.01069 -0.97947 1.16608 -3.10609 1.03546 -3.10218 -1.09117 -1.49818 1.60747 2.66767 -0.50986 0.60959 -2.56794 0.02559 2.15717 -2.10186 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0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00008 0.00000 0.00000 0.00001 -0.00010 0.00001 0.00004 -0.00005 0.00003 0.00017 0.00004 -0.00011 -0.00003 -0.00009 -0.00007 0.00003 0.00004 0.00000 -0.00003 0.00010 0.00004 -0.00004 -0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00031 -0.00033 -0.00027 -0.00010 -0.00012 -0.00006 0.00020 0.00026 0.00023 0.00008 0.00013 0.00010 0.00066 0.00063 0.00061 0.00083 0.00080 0.00078 0.00010 0.00008 0.00015 0.00162 0.00160 0.00168 -0.00024 -0.00023 -0.00020 -0.00166 -0.00164 -0.00162 -0.00084 -0.00079 0.00078 0.00083 0.00013 0.00010 0.00005 0.00016 0.00013 0.00008 0.00006 0.00003 -0.00001 0.00014 0.00011 0.00013 0.00016 0.00013 0.00015 0.00004 0.00001 0.00003 0.00076 0.00082 0.00079 0.00081 0.00087 0.00084 0.00072 0.00077 0.00074 -0.00034 -0.00029 -0.00036 -0.00041 -0.00035 -0.00043 -0.00040 -0.00034 -0.00042 0.00069 0.00073 0.00059 0.00062 0.00071 0.00074 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00103 -0.00106 -0.00102 -0.00119 -0.00122 -0.00118 -0.00099 -0.00102 -0.00098 0.00006 0.00008 0.00003 0.00005 -0.00006 -0.00012 -0.00003 -0.00009 -0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00008 0.00005 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00005 2.40387 2.80225 2.81018 2.80851 2.78524 2.79351 2.63473 2.91920 2.11967 2.08736 2.90898 2.08936 2.11644 2.09713 2.07915 2.08252 2.09504 2.91617 2.11863 2.09377 2.93489 2.09303 2.09396 2.87373 2.08900 2.09442 2.91055 2.90888 2.09504 2.09568 2.68301 2.68211 2.08864 2.08402 2.08373 2.67013 2.07440 2.67137 2.07415 2.67301 2.07149 2.67251 2.07156 2.07088 1.92511 1.97273 1.95194 1.97970 2.20731 2.09617 1.93047 1.94306 1.90758 1.90347 1.89699 1.88106 1.93313 1.89460 1.94699 1.90441 1.90024 1.88343 1.92952 1.90734 1.92949 1.89330 1.91277 1.89062 1.92528 1.87770 1.90597 1.94310 1.90623 1.90504 1.98789 1.94093 1.86858 1.90303 1.89526 1.86327 1.97312 1.93550 1.88539 1.90964 1.90958 1.84600 1.95793 1.88942 1.89045 1.93889 1.92327 1.86052 2.11405 2.12253 2.04660 1.95239 1.90900 1.90760 1.91991 1.91743 1.85492 2.10804 2.11139 2.06321 1.92652 1.93473 1.93393 1.89969 1.90030 1.86720 2.11267 2.08161 2.08889 2.11216 2.08121 2.08978 2.09646 2.09307 2.09365 2.09674 2.09297 2.09345 2.08512 2.09902 2.09903 1.01666 -1.10260 3.10458 -3.06688 1.09704 -0.97896 -1.02254 -3.11303 1.09713 3.04935 0.95886 -1.11417 1.20201 -0.95664 -2.98592 -2.89596 1.22857 -0.80071 0.94289 -1.13974 3.06413 -2.19544 2.00512 -0.07420 -0.94481 -3.06737 1.15029 2.19375 0.07120 -1.99434 3.12888 -0.01496 -0.00925 3.13009 -0.96698 1.12412 -3.09806 1.17551 -3.01658 -0.95557 -3.06126 -0.97017 1.09084 0.97107 3.05438 -1.12387 3.05567 -1.14420 0.96073 -1.17590 0.90741 3.01234 1.03680 -1.11532 -3.13074 -3.06734 1.06373 -0.95170 -1.04336 3.08771 1.07229 3.13697 -1.00061 1.01033 -0.97988 1.16573 -3.10652 1.03506 -3.10252 -1.09159 -1.49749 1.60820 2.66826 -0.50924 0.61030 -2.56720 0.02563 2.15720 -2.10182 -3.11370 -0.98213 1.04203 -3.13286 1.04406 -1.02636 1.02501 -1.08125 3.13151 -1.01106 -3.11732 1.09544 3.10429 -0.04475 -0.00237 3.13178 -3.10345 0.04703 0.00314 -3.12957 -0.00055 3.13604 -3.13467 0.00192 -0.00100 -3.13675 3.13167 -0.00408 0.00274 3.13871 -3.13385 0.00212 -0.00198 -3.13795 3.13377 -0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000008 0.007030 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.426970e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 11 4 5 8 6 7 11 6 20 21 7 22 23 24 25 26 27 9 28 29 10 30 31 13 32 33 12 14 34 35 15 16 36 37 38 17 39 18 40 19 41 19 42 43 1.2721 1.4829 1.4871 1.4862 1.4739 1.4783 1.3943 1.5447 1.1217 1.1046 1.5393 1.1056 1.12 1.1098 1.1002 1.102 1.1087 1.5432 1.1211 1.108 1.5531 1.1076 1.1081 1.5207 1.1054 1.1083 1.5402 1.5393 1.1086 1.109 1.4198 1.4193 1.1053 1.1028 1.1026 1.413 1.0977 1.4136 1.0976 1.4145 1.0962 1.4142 1.0962 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 4 4 5 6 6 7 2 2 2 6 6 20 2 2 2 7 7 22 3 3 3 4 4 24 3 3 3 5 5 26 2 2 2 9 9 28 8 8 8 10 10 30 9 9 9 13 13 32 1 1 3 11 11 11 14 14 34 10 10 15 12 12 12 36 36 37 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 2 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 7 11 11 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 3 12 12 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 110.2976 113.0299 111.8305 113.437 126.4578 120.1052 110.6023 111.3296 109.2955 109.0627 108.6908 107.7801 110.7593 108.5497 111.5488 109.1192 108.8776 107.9152 110.5504 109.2859 110.5496 108.4768 109.5939 108.3273 110.3091 107.5867 109.2053 111.3312 109.2175 109.1503 113.8989 111.2051 107.0564 109.0346 108.5955 106.7601 113.0509 110.8983 108.0227 109.4152 109.4111 105.767 112.1806 108.2511 108.315 111.0903 110.1949 106.6057 121.1256 121.6097 117.2646 111.8621 109.368 109.2953 110.0093 109.8623 106.2846 120.7854 120.9725 118.2112 110.3817 110.8541 110.8003 108.842 108.8817 106.9868 121.0481 119.2662 119.6843 121.0194 119.244 119.7346 120.1186 119.9232 119.9576 120.1341 119.9183 119.9468 119.4681 120.265 120.2661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 1 1 1 3 3 3 11 11 11 34 34 34 35 35 35 10 10 16 16 10 10 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 9 28 29 9 28 29 4 24 25 4 24 25 5 26 27 5 26 27 1 12 1 12 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 10 30 31 10 30 31 10 30 31 13 32 33 13 32 33 13 32 33 15 16 15 16 15 16 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 58.2684 -63.1554 177.895 -175.7133 62.8628 -56.0868 -58.5986 -178.3782 62.8477 174.7105 54.9309 -63.8432 68.8324 -54.8474 -171.1155 -165.9739 70.3464 -45.9218 54.0182 -65.3066 175.5528 -125.8824 114.7927 -4.3478 -54.1201 -175.7341 65.918 125.7876 4.1735 -114.1743 179.3199 -0.8116 -0.5747 179.2938 -55.4111 64.4015 -177.5086 67.3427 -172.8446 -54.7547 -175.401 -55.5884 62.5015 55.6302 174.9969 -64.4005 175.068 -65.5654 55.0372 -67.3764 51.9903 172.5929 59.3605 -63.9497 -179.4236 -175.7924 60.8974 -54.5765 -59.821 176.8688 61.395 179.7547 -57.3144 57.9082 -56.1193 66.8116 -177.9658 59.3272 -177.742 -62.5193 -85.8396 92.1013 152.8464 -29.2128 34.9271 -147.132 1.4663 123.5967 -120.4277 -178.4016 -56.2712 59.7045 -179.4405 59.8813 -58.7478 58.7971 -61.8811 179.4898 -57.8727 -178.5509 62.8199 177.8593 -2.5684 -0.1372 179.4351 -177.8107 2.7016 0.1818 -179.3058 -0.0309 179.6819 -179.6014 0.1113 -0.0586 -179.7218 179.4266 -0.2367 0.1571 179.8362 -179.5556 0.1236 -0.113 -179.7921 179.5502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:14,12,19,17,18,9,15,16,10,8,4,5,6,7,13,11,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,16.3,19.1/rA:43O1NNCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s11;s10;s12;s13;s13;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568797 0.000000 2.273781 2.908418 0.000000 4.285652 1.499995 2.498564 0.000000 3.578029 1.501908 2.506974 2.463544 0.000000 3.621669 2.478767 1.484755 1.544218 2.902985 0.000000 2.724407 2.490170 1.490809 2.907028 1.542818 2.458690 0.000000 5.701944 1.501313 4.317537 2.476507 2.464020 3.828387 3.827002 0.000000 6.961101 2.504940 5.286992 3.070967 3.821033 4.419328 4.979890 1.537973 0.000000 7.594458 3.052413 5.712327 3.843977 4.300914 4.846832 5.235037 2.549425 1.535844 0.000000 1.220436 3.984051 1.416054 3.395893 3.364704 2.549936 2.486836 5.219752 6.302534 6.931928 0.000000 2.418110 4.881182 2.503819 3.867549 4.605128 2.974371 3.864664 6.034173 6.914096 7.651029 1.517795 0.000000 8.889144 4.397816 6.894790 4.887941 5.741121 5.833626 6.583056 3.876337 2.503028 1.503604 8.120418 8.670241 0.000000 2.769696 6.222809 3.804166 5.286239 5.743543 4.482425 4.989433 7.295385 8.274664 9.086982 2.504869 1.524110 10.142112 0.000000 10.058649 5.500297 8.160588 6.084230 6.768069 7.148477 7.756182 4.691627 3.305654 2.522139 9.349403 9.923900 1.403868 11.366704 0.000000 9.109863 4.890730 6.969107 5.038477 6.307847 5.738596 6.897902 4.702566 3.365587 2.521643 8.206775 8.575770 1.403624 10.081311 2.424423 0.000000 11.268898 6.750765 9.297166 7.174725 8.078016 8.178053 8.998238 5.995203 4.535003 3.806066 10.488655 10.949928 2.427822 12.409808 1.397150 2.795872 0.000000 10.432875 6.265373 8.273623 6.314530 7.697543 6.982387 8.271691 6.003938 4.578981 3.805863 9.486792 9.747804 2.427796 11.247197 2.795941 1.397279 2.419085 0.000000 11.441614 7.080208 9.350901 7.277422 8.487805 8.109889 9.228878 6.558142 5.062024 4.310703 10.554009 10.874276 2.807107 12.358923 2.424142 2.424099 1.398591 1.398456 0.000000 4.069004 2.189208 2.815167 1.110448 2.786804 2.191951 3.356951 2.774991 3.530603 4.604017 3.257326 3.557458 5.630063 4.819237 6.712485 5.851976 7.797005 7.071669 7.957895 0.000000 5.340971 2.124523 3.452224 1.112977 3.416425 2.182517 3.901062 2.688672 2.674669 3.423144 4.369517 4.606735 4.185515 6.052484 5.399386 4.168947 6.366314 5.365167 6.355680 1.788311 0.000000 4.349777 2.126819 3.454057 3.415587 1.111588 3.885419 2.175045 2.677525 4.010705 4.257194 4.322352 5.649415 5.754490 6.727515 6.655795 6.489445 8.015654 7.878505 8.555772 3.801635 4.234557 0.000000 3.264169 2.191976 2.837644 2.795153 1.111422 3.375521 2.185154 2.757187 4.242126 5.016160 3.237941 4.418396 6.435690 5.368078 7.378293 7.053084 8.691684 8.418165 9.155752 2.660996 3.804952 1.787891 0.000000 4.373535 2.725676 2.108634 2.187396 3.288942 1.117095 2.710833 4.109004 4.478174 4.544092 3.377407 3.862513 5.437356 5.355476 6.809200 5.217415 7.787543 6.445614 7.635191 3.110771 2.499749 4.066352 4.031761 0.000000 3.937959 3.447915 2.151808 2.193389 3.923227 1.107165 3.431040 4.656131 5.092386 5.607762 2.732517 2.545017 6.421106 4.051110 7.743046 6.144380 8.661400 7.271182 8.458202 2.525157 2.525966 4.950670 4.228655 1.783716 0.000000 2.300301 3.460049 2.137937 3.906286 2.191689 3.420344 1.115528 4.647355 5.926935 6.204505 2.580030 4.088824 7.599131 4.925329 8.721564 7.976362 9.998114 9.356750 10.285139 4.167170 4.950717 2.546001 2.479681 3.728741 4.271230 0.000000 3.635085 2.780399 2.115160 3.342077 2.194425 2.738861 1.112685 4.150443 5.086089 5.010002 3.319050 4.585678 6.292635 5.777744 7.500465 6.532198 8.703101 7.885941 8.875773 4.056721 4.143504 2.482773 3.107644 2.514671 3.740577 1.799095 0.000000 5.636715 2.187545 4.581032 2.717763 2.841514 4.173714 4.253850 1.111860 2.177023 3.498880 5.215220 5.913880 4.673079 7.046662 5.360796 5.477284 6.607037 6.701908 7.196692 2.549749 2.995337 3.198808 2.684997 4.700130 4.859141 4.957059 4.809605 0.000000 6.057041 2.125822 4.847470 3.418319 2.580389 4.600550 4.027469 1.113207 2.173541 2.743262 5.760005 6.759289 4.158051 7.959172 4.790493 5.184549 6.167802 6.478108 6.899270 3.733302 3.732993 2.312091 2.909549 4.782806 5.534019 4.691386 4.267077 1.782170 0.000000 6.924586 2.748154 5.155679 2.731573 4.194390 4.059331 5.165434 2.186800 1.108506 2.173145 6.115854 6.495375 2.706542 7.881376 3.654161 3.128062 4.665730 4.267415 4.922917 3.155679 1.999413 4.631643 4.567254 4.167803 4.523805 6.181085 5.309836 2.570233 3.099068 0.000000 7.772448 3.452407 6.256393 3.999254 4.622645 5.432262 5.914091 2.168851 1.107746 2.177432 7.175670 7.757656 2.763707 9.053974 3.088297 3.808512 4.270716 4.816357 5.010199 4.250754 3.590173 4.712771 4.877942 5.564363 6.054319 6.792987 6.087346 2.426447 2.547341 1.767977 0.000000 6.985128 2.657795 4.975732 3.424744 3.862937 4.126062 4.518433 2.749172 2.172289 1.112470 6.286805 7.038416 2.167541 8.505461 3.403822 2.673232 4.563509 4.049240 4.823922 4.366940 3.105441 3.886625 4.742527 3.647481 4.932772 5.524655 4.140520 3.802933 3.007363 2.555171 3.092086 0.000000 7.903372 3.449833 6.172752 4.541544 4.414671 5.524766 5.441277 2.800858 2.181757 1.107993 7.387130 8.267868 2.159933 9.656873 2.699831 3.370127 4.064383 4.536479 4.816568 5.254788 4.319976 4.089580 5.130099 5.222729 6.395770 6.292471 5.179744 3.762236 2.531880 3.094836 2.530402 1.758642 0.000000 3.165196 5.204911 2.718304 4.120916 5.096256 2.930643 4.177609 6.466101 7.180644 7.758759 2.165990 1.110165 8.669462 2.167965 9.985792 8.409303 10.935178 9.520806 10.729505 4.051317 4.702221 6.122256 5.123764 3.580806 2.278692 4.512469 4.662579 6.491178 7.227627 6.683341 8.098811 7.046188 8.443194 0.000000 3.107599 4.611777 2.856795 3.408680 4.586323 2.880972 4.188233 5.583779 6.357651 7.247086 2.159955 1.109121 8.188697 2.169185 9.391953 8.098958 10.376388 9.225377 10.305036 2.893293 4.019519 5.685252 4.316926 3.896344 2.322338 4.589697 4.957447 5.342223 6.421090 5.840498 7.123336 6.757128 7.934226 1.778137 0.000000 3.854486 6.962431 4.655919 5.868830 6.642214 5.091570 5.942890 7.983965 8.845234 9.704728 3.466333 2.178337 10.658085 1.094268 11.882714 10.500604 12.851977 11.589225 12.720836 5.352149 6.496902 7.668092 6.264967 5.953051 4.455580 5.967811 6.693283 7.686808 8.733089 8.338325 9.596779 9.148364 10.354856 2.526306 2.499855 0.000000 2.788496 6.735226 4.059823 5.931888 6.108558 4.946953 5.135126 7.912781 8.942690 9.632272 2.782930 2.178486 10.729535 1.098903 11.987892 10.657870 13.054610 11.847960 12.994311 5.601414 6.749410 7.009831 5.817131 5.681684 4.603962 4.903146 5.826482 7.759535 8.490872 8.612768 9.776253 8.965132 10.148021 2.521978 3.092314 1.776319 0.000000 2.661143 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4.470698 5.007861 1.543167 0.000000 7.858410 3.080664 5.669279 3.814808 4.336981 4.813189 5.237150 2.582705 1.553108 0.000000 1.272126 4.205097 1.394284 3.652877 3.595861 2.561014 2.489397 5.549363 6.611476 7.051812 0.000000 2.458567 5.119656 2.506773 4.161880 4.834514 2.981425 3.883936 6.407866 7.273832 7.777114 1.540234 0.000000 9.201204 4.489577 6.942555 4.954308 5.821537 5.906947 6.655021 3.931804 2.551082 1.520712 8.305898 8.869883 0.000000 2.801724 6.542008 3.832903 5.648168 6.067713 4.508213 5.039130 7.805979 8.753523 9.289026 2.550985 1.539311 10.405062 0.000000 10.408107 5.572916 8.197805 6.173222 6.814507 7.232490 7.788236 4.744068 3.366238 2.557044 9.570169 10.192586 1.419781 11.721221 0.000000 9.442589 5.064940 7.127156 5.164580 6.480228 5.907522 7.095894 4.790704 3.424743 2.559009 8.428135 8.776308 1.419315 10.311034 2.436271 0.000000 11.653814 6.863909 9.397895 7.313205 8.161767 8.329166 9.086848 6.062008 4.606240 3.859979 10.754450 11.265598 2.466084 12.802974 1.412964 2.819760 0.000000 10.798179 6.457422 8.477810 6.482066 7.884423 7.205566 8.499729 6.098851 4.649314 3.861580 9.749512 9.998910 2.465895 11.522389 2.819237 1.413615 2.443153 0.000000 11.835202 7.246883 9.526462 7.450524 8.636055 8.322202 9.406092 6.646120 5.139878 4.375208 10.839641 11.182724 2.855017 12.716591 2.450112 2.450638 1.414493 1.414228 0.000000 4.605090 2.160376 2.792666 1.121703 2.741086 2.185475 3.335252 2.787673 3.587609 4.603914 3.664193 4.047922 5.713557 5.417994 6.833216 5.966089 7.957823 7.224812 8.133575 0.000000 5.651649 2.121687 3.422848 1.104575 3.394996 2.167931 3.890051 2.695925 2.738800 3.388336 4.564352 4.841344 4.263255 6.354841 5.524375 4.283810 6.543599 5.533289 6.551810 1.798611 0.000000 4.673656 2.116639 3.424815 3.389026 1.105632 3.886169 2.169534 2.657019 4.019307 4.327728 4.495700 5.833667 5.848410 7.003989 6.688896 6.688985 8.082590 8.083142 8.702720 3.747926 4.219614 0.000000 3.865718 2.165508 2.783170 2.742128 1.119973 3.327101 2.177041 2.780220 4.272061 5.070941 3.598283 4.765638 6.521839 5.870910 7.451840 7.195222 8.788274 8.571447 9.290398 2.568452 3.755250 1.799604 0.000000 4.300960 2.760440 2.117660 2.168967 3.320224 1.109766 2.765332 4.113275 4.515928 4.491843 3.234717 3.670151 5.492461 5.156824 6.864788 5.390146 7.916280 6.674605 7.839276 3.092995 2.454039 4.121840 4.025045 0.000000 3.955806 3.436209 2.126351 2.176385 3.878604 1.100229 3.417654 4.642478 5.141751 5.575975 2.691419 2.492592 6.512465 4.011631 7.861737 6.324916 8.857335 7.522735 8.712958 2.475630 2.511978 4.919386 4.118656 1.791635 0.000000 2.286972 3.452412 2.093857 3.875922 2.195023 3.393177 1.102009 4.647618 5.952269 6.223663 2.516781 4.050783 7.675667 4.921478 8.754894 8.173404 10.082430 9.580926 10.457167 4.113342 4.917068 2.560979 2.477666 3.757313 4.207947 0.000000 3.495901 2.771859 2.119603 3.331651 2.173047 2.769579 1.108651 4.111806 5.086538 4.978230 3.169994 4.467780 6.341456 5.644820 7.489625 6.743961 8.761967 8.132561 9.049921 4.037673 4.133387 2.463812 3.091413 2.604749 3.776017 1.801419 0.000000 6.289824 2.161292 4.574926 2.724419 2.829213 4.184202 4.251843 1.121149 2.183315 3.538598 5.658323 6.424806 4.729969 7.742990 5.436069 5.536940 6.684427 6.766984 7.271945 2.563105 3.006754 3.155090 2.686806 4.705979 4.835935 4.952394 4.778482 0.000000 6.525681 2.098181 4.805866 3.399874 2.565687 4.586540 3.995833 1.107962 2.167806 2.812339 6.042254 7.082892 4.217327 8.424602 4.819836 5.288393 6.206753 6.578534 6.973885 3.726755 3.728580 2.276649 2.946039 4.777006 5.501544 4.676887 4.190906 1.789124 0.000000 7.462881 2.852270 5.276207 2.862478 4.273380 4.217389 5.286496 2.197151 1.107582 2.186894 6.511158 6.944700 2.767866 8.436485 3.730101 3.199685 4.756491 4.351636 5.018347 3.259828 2.165827 4.691698 4.612127 4.319205 4.677119 6.282567 5.429299 2.536757 3.097512 0.000000 8.313841 3.465625 6.281563 4.078278 4.610742 5.506957 5.912615 2.160388 1.108071 2.187203 7.549866 8.222135 2.793041 9.671849 3.134684 3.839077 4.319082 4.855870 5.058351 4.360363 3.712971 4.652062 4.893162 5.613070 6.143805 6.784404 6.043379 2.451306 2.483550 1.766784 0.000000 7.139677 2.704925 4.916774 3.327272 3.947618 4.034108 4.561473 2.788559 2.170144 1.105441 6.300435 7.008135 2.178160 8.521257 3.433238 2.714851 4.618100 4.111130 4.893232 4.294589 2.955794 4.057518 4.818323 3.546033 4.823579 5.594525 4.176864 3.824281 3.126598 2.543853 3.086883 0.000000 8.079743 3.393538 6.032558 4.449396 4.369099 5.406350 5.334402 2.795336 2.173083 1.108302 7.418137 8.316651 2.168998 9.788634 2.721420 3.409665 4.109720 4.596225 4.880171 5.208650 4.240819 4.077439 5.140101 5.080797 6.287057 6.215224 5.011609 3.793456 2.568635 3.089642 2.517081 1.774992 0.000000 3.185988 5.281526 2.770507 4.262150 5.209832 2.880135 4.177298 6.628422 7.310931 7.640827 2.175773 1.108644 8.620211 2.183217 9.993603 8.377967 10.993321 9.544282 10.795796 4.382394 4.761394 6.191319 5.348620 3.281715 2.258819 4.513235 4.514658 6.787102 7.343366 6.922400 8.322341 6.781381 8.243398 0.000000 3.168669 4.928063 2.793182 3.782725 4.823522 2.915951 4.199527 6.059453 6.862839 7.542978 2.175080 1.108976 8.578769 2.181580 9.870316 8.474344 10.907416 9.658878 10.816339 3.444459 4.376344 5.895316 4.611305 3.795217 2.231080 4.495583 4.899730 5.931074 6.842069 6.425861 7.747267 6.879183 8.162276 1.774378 0.000000 3.897998 7.266364 4.673614 6.216490 6.947519 5.094980 5.983557 8.491665 9.324864 9.885872 3.509653 2.185443 10.902476 1.105267 12.238958 10.689062 13.247524 11.826484 13.062577 5.947425 6.788734 7.932538 6.740963 5.718723 4.395609 5.961471 6.557763 8.390734 9.197294 8.892657 10.238733 9.118631 10.473646 2.519299 2.511313 0.000000 2.764852 6.974412 4.120657 6.223862 6.393221 4.948161 5.171596 8.321436 9.294677 9.688107 2.811448 2.189589 10.831383 1.102808 12.161123 10.743432 13.262199 11.972122 13.180300 6.138312 6.962101 7.235667 6.312827 5.426446 4.585957 4.933645 5.633921 8.366943 8.852545 9.055307 10.252991 8.851629 10.120186 2.545028 3.103068 1.795859 0.000000 2.730653 6.703722 4.127924 5.901811 6.072727 4.965092 5.178783 7.869173 8.941669 9.605689 2.801625 2.188787 10.794380 1.102649 12.055567 10.816417 13.187636 12.062268 13.195085 5.504659 6.702425 6.973097 5.691817 5.747416 4.571701 4.904436 5.936561 7.682941 8.433156 8.678665 9.787116 8.921359 10.047283 3.103598 2.548230 1.796175 1.772721 0.000000 10.465180 5.592999 8.353166 6.400821 6.685008 7.539438 7.779368 4.599184 3.417491 2.757373 9.728665 10.480183 2.178216 11.984509 1.097730 3.432152 2.176628 3.916939 3.442325 6.996623 5.904027 6.409719 7.275938 7.245114 8.260339 8.667893 7.519202 5.254714 4.447645 4.039793 2.970441 3.757782 2.525760 10.377866 10.171684 12.574163 12.413770 12.236374 0.000000 8.681929 4.653714 6.367556 4.539070 6.064086 5.082235 6.492915 4.685058 3.520250 2.760423 7.617785 7.872665 2.177450 9.395955 3.431949 1.097601 3.917319 2.177649 3.442935 5.402812 3.631389 6.409768 6.800611 4.505004 5.421896 7.589001 6.133821 5.439997 5.312435 3.127200 4.193103 2.499846 3.727377 7.404356 7.605960 9.737064 9.810984 9.962250 4.340282 0.000000 12.576693 7.727174 10.351501 8.257040 8.967755 9.329665 9.966041 6.809725 5.402018 4.733791 11.715406 12.270866 3.455505 13.804696 2.177926 3.915920 1.096186 3.437952 2.179673 8.853792 7.524446 8.806307 9.558934 8.943927 9.883255 10.927801 9.651642 7.375898 6.846335 5.633104 4.945407 5.568690 4.814834 12.033989 11.898981 14.268203 14.270176 14.152743 2.503406 5.013466 0.000000 11.135649 7.076606 8.826015 6.912633 8.515042 7.482976 8.997578 6.868098 5.467367 4.736194 10.029928 10.132247 3.455332 11.625835 3.915437 2.178490 3.437955 1.096223 2.179348 7.654719 5.908839 8.807299 9.202149 6.911418 7.667693 10.093420 8.616283 7.508724 7.438352 5.017329 5.763588 4.810291 5.542346 9.585456 9.793432 11.840696 12.071937 12.237500 5.013130 2.504768 4.345965 0.000000 12.871459 8.323095 10.555619 8.469685 9.722872 9.315880 10.476831 7.715603 6.196708 5.471041 11.851304 12.132396 3.950879 13.658991 3.444311 3.444857 2.182705 2.182479 1.095865 9.130352 7.534379 9.798467 10.366029 8.820031 9.649572 11.534329 10.110665 8.302818 8.050584 6.020930 6.062612 5.969936 5.956379 11.708938 11.747190 13.958715 14.131715 14.161970 4.348172 4.348921 2.514202 2.513795 0.000000 1.0004349 0.1167797 0.1087662 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= 228 228 228 228 228 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 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= 13203 NPrTT= 66174 LenC2= 11021 LenP2D= 34636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.13D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.342410701135 -807.366431201368 -0.024020500233 -807.592385198802 -0.225953997434 -806.891893872300 0.700491326502 -807.660578211159 -0.768684338859 -807.726434590980 -0.065856379821 -807.728580588420 -0.002145997440 -807.728673365360 -0.000092776940 -807.728690273814 -0.000016908455 -807.728687770927 0.000002502888 -807.728687454669 0.000000316257 -807.728688100061 -0.000000645392 -807.728688151552 -0.000000051491 -807.728688196177 -0.000000044626 -807.728688198227 -0.000000002050 -807.728688198297 -0.000000000070 -807.728688198322 -0.000000000025 -807.728688198 17 8.039811031969e+02 -4.650274332415e+03 1.652655497681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.88488517e-01 -4.78664555e-01 5.28691606e-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 7 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 1 -0.050031047 0.050122299 -0.001264031 -0.006869972 0.007877601 0.013730865 0.006304183 0.002467242 0.011172145 0.010533727 -0.001838853 -0.011461415 0.006606927 -0.003444598 -0.008726369 -0.000151398 -0.006830733 -0.007435622 -0.007377419 0.002056480 -0.009248282 0.002263909 -0.001848804 -0.006937903 -0.003048388 0.003909904 0.004543027 -0.005123011 0.000065244 -0.009953389 0.048790296 -0.037353851 -0.011249077 0.002291241 -0.009306114 0.003738445 -0.007432738 0.006351872 -0.006222855 -0.007360437 0.003062370 0.001406434 0.000594714 0.002711721 0.001426771 -0.002418514 -0.002358774 -0.000340113 0.008881706 0.005334609 0.004003099 0.000223349 -0.010993629 -0.001482219 0.008451772 -0.004974668 0.000922460 -0.003924160 0.003350011 0.003594456 -0.005296679 0.001080171 -0.001575475 -0.000639474 -0.002935812 0.001082793 -0.001570484 -0.001573299 0.004055486 -0.000820884 0.002328600 0.006088971 -0.001134867 0.004097624 -0.000659432 0.005196847 -0.006855735 0.003888452 0.000575842 0.000798820 0.004630477 -0.004540227 -0.000972502 0.002808620 -0.000774259 -0.003431770 0.000098214 0.001370658 0.001452076 0.000095032 0.000336675 0.000358479 -0.000076255 0.000972500 -0.000029337 0.004819125 0.000607974 0.001514571 0.003251641 0.001388097 0.001921223 0.000774899 0.000282606 -0.000314171 -0.000395720 -0.000379026 -0.006114993 0.003529011 -0.001267420 -0.000210647 -0.003040334 0.000423079 0.002168894 0.001679364 -0.000767890 0.006349338 0.000549033 -0.005341423 -0.002107418 -0.002486813 0.004581441 0.002287329 0.001445407 0.000500474 -0.005233480 -0.001164435 0.005091699 -0.002937291 0.000385510 0.050122299 0.009448343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.739376475953 -807.739416641512 -0.000040165559 -807.739646419019 -0.000229777507 -807.739636338799 0.000010080220 -807.739647530050 -0.000011191251 -807.739647826779 -0.000000296729 -807.739647882659 -0.000000055879 -807.739647886068 -0.000000003409 -807.739647886343 -0.000000000275 -807.739647886380 -0.000000000037 -807.739647886 10 8.035151062950e+02 -4.612480223792e+03 1.633965681890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.719972 -14.025291 -13.997742 -9.989235 -9.941390 -9.930627 -9.925097 -9.925063 -9.924954 -9.911730 -9.906201 -9.904623 -9.904433 -9.903121 -9.901945 -9.901504 -9.899498 -9.894771 -9.877986 -0.934722 -0.867574 -0.830662 -0.774930 -0.720744 -0.708205 -0.697148 -0.679314 -0.670902 -0.645809 -0.604092 -0.596635 -0.572627 -0.542983 -0.541048 -0.527659 -0.514568 -0.483166 -0.456805 -0.445414 -0.436940 -0.424906 -0.420923 -0.415960 -0.411303 -0.405989 -0.403019 -0.392682 -0.377399 -0.370028 -0.368438 -0.358064 -0.349696 -0.348989 -0.334542 -0.328072 -0.324624 -0.323546 -0.316324 -0.314695 -0.308811 -0.302827 -0.299401 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0.773844 0.819086 0.832764 0.844505 0.862571 0.879314 0.881707 0.904716 0.915356 0.920101 0.924281 0.932823 0.939629 0.957201 0.971508 0.977010 1.001481 1.017345 1.028973 1.041164 1.047235 1.059035 1.078400 1.080979 1.095835 1.100811 1.110953 1.115313 1.133313 1.140131 1.155296 1.167279 1.170337 1.211053 1.222872 1.228816 1.243086 1.264950 1.280755 1.318371 1.331013 1.372994 1.434602 1.471695 1.498349 1.508424 1.545190 1.686352 22.325806 22.415361 22.488907 22.531458 22.555144 22.561865 22.573797 22.584975 22.610203 22.641566 22.658148 22.663911 22.671420 22.678958 22.687825 22.779433 31.504701 31.536126 41.567872 29.117821 22.046317 22.049293 15.958856 15.957431 15.957529 15.958229 15.958286 15.956659 15.955716 15.956919 15.956069 15.955935 15.956352 15.955025 15.955044 15.957543 15.956784 15.957398 2.389171 1.845770 1.972894 1.475245 1.429335 1.430345 1.517318 1.539540 1.602146 1.615669 1.567185 1.459904 1.481785 1.430177 1.492371 1.422807 1.332012 1.263242 0.992143 1.265556 1.240072 1.116775 1.155888 1.092604 1.325453 1.266670 1.232408 1.124150 1.204674 1.187361 1.222118 1.254353 1.339770 1.551109 1.268142 1.209844 1.266734 1.359776 1.342717 1.236269 1.175957 1.382233 1.381806 1.383390 1.336171 1.230944 1.487960 1.130738 1.209725 1.981998 2.347783 1.664145 1.364402 1.428036 2.078343 1.108990 1.264057 1.486812 1.196429 1.170278 1.485562 1.227912 1.155206 1.179068 1.156519 1.317825 1.265301 1.208893 1.167062 1.216718 1.174791 1.246940 1.258215 1.207807 1.238140 1.309334 1.407141 1.370978 1.317922 1.245136 1.265356 1.335337 1.212111 1.035055 1.245419 1.322171 1.290813 1.564747 1.310839 1.440890 1.355996 1.418091 1.268307 1.240087 1.418872 1.236522 1.299861 1.417400 1.532814 1.466889 1.548385 1.462195 1.498697 1.623002 1.578876 1.672214 1.545761 1.869086 1.768836 1.731351 1.875882 1.601020 1.523134 1.766342 1.877228 1.689888 1.672107 1.780575 1.913818 1.931730 1.802930 2.250178 2.039637 1.884929 2.187610 2.331329 2.393709 2.138973 2.643001 2.065421 1.597657 1.942445 1.887659 2.350416 2.048390 2.329822 2.616945 2.199542 2.190613 2.161470 1.924185 2.249460 2.742626 2.437273 2.069769 2.140031 2.005125 2.208738 2.021060 2.405311 2.557621 2.268203 2.537205 2.625941 2.590418 2.697431 2.708706 2.851487 2.832816 2.885134 2.926715 2.977361 2.922933 2.944290 2.953761 2.840257 2.857110 2.826207 2.901765 2.955125 2.978010 3.060077 2.814176 2.801483 2.748901 2.592973 2.610646 2.615011 2.700344 2.673066 2.710556 2.719927 2.590159 2.681539 2.732636 2.692491 2.681631 2.776284 2.834579 2.777292 2.778240 2.687693 2.845446 2.813644 2.882393 3.659146 2.932802 2.989709 3.916667 5.161682 57.408116 57.407065 57.404410 57.412796 57.406712 57.410610 57.409231 57.403899 57.382732 57.397813 57.379916 57.386335 57.388862 57.395457 57.382015 57.381546 80.072926 80.073459 105.845337 8.035151062950D+02 PT4013.900S 2017-11-15T12:55:05.000+01:00 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 N 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 H -0.241740 -0.087978 -0.128342 -0.335362 -0.363479 -0.432027 -0.416568 -0.344459 -0.447457 -0.548639 0.250725 -0.486886 0.513344 -0.691381 -0.416312 -0.434393 -0.233996 -0.228926 -0.250017 0.195288 0.210532 0.215920 0.211152 0.223903 0.222320 0.251153 0.221068 0.201603 0.202350 0.218654 0.222698 0.238192 0.199136 0.233177 0.222235 0.210150 0.230177 0.234871 0.237846 0.238386 0.226353 0.225942 0.230791 0.00000 -9.93063 -9.92510 -9.92506 -9.92495 -9.91173 -9.90620 -9.90462 -9.90443 -9.90312 -9.90194 -9.90150 -9.89950 -9.89477 -9.87799 -0.93472 -0.86757 -0.83066 -0.77493 -0.72074 -0.70820 -0.69715 -0.67931 -0.67090 -0.64581 -0.60409 -0.59664 -0.57263 -0.54298 -0.54105 -0.52766 -0.51457 -0.48317 -0.45681 -0.44541 -0.43694 -0.42491 -0.42092 -0.41596 -0.41130 -0.40599 -0.40302 -0.39268 -0.37740 -0.37003 -0.36844 -0.35806 -0.34970 -0.34899 -0.33454 -0.32807 -0.32462 -0.32355 -0.31632 -0.31470 -0.30881 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S 1.13251 0.85921 0.97027 0.86594 1.16614 1.14461 1.06792 0.35093 0.34521 0.39053 1.15942 0.83087 0.83093 0.76421 0.94917 0.92073 1.13553 0.11768 0.06510 0.31178 1.15920 0.83110 0.82048 0.68772 0.95207 0.99421 1.13281 0.04432 0.14823 0.35493 1.17432 0.81418 0.73137 0.62364 0.91388 0.84086 0.87979 0.12930 0.08179 0.14795 1.17433 0.81418 0.73257 0.62159 0.83907 0.87519 0.91728 0.08442 0.12587 0.16813 1.17429 0.81419 0.73052 0.65436 0.83627 0.88190 0.92786 0.07210 0.13054 0.18617 1.17428 0.81419 0.73036 0.64582 0.94709 0.81244 0.88927 0.13616 0.09849 0.14530 1.17436 0.81417 0.73184 0.62785 0.84104 0.88262 0.89888 0.05629 0.13103 0.18178 1.17432 0.81416 0.72528 0.63422 0.86888 0.91001 0.87171 0.11843 0.20306 0.12327 1.17425 0.81417 0.72113 0.69383 0.88230 0.91910 0.87585 0.10543 0.22557 0.12943 1.17458 0.81420 0.79128 0.24134 0.83250 0.87232 0.76337 0.01357 0.09198 0.14928 1.17426 0.81422 0.72456 0.63958 0.89286 0.87532 0.90762 0.12498 0.16090 0.17539 1.17443 0.81396 0.75760 0.39857 0.90647 0.91207 0.75114 -0.17963 -0.23093 0.19103 1.17424 0.81436 0.72470 0.69163 0.84931 0.92440 0.93213 0.12103 0.20321 0.23887 1.17440 0.81405 0.75165 0.55006 0.91250 0.93185 0.76645 0.03067 0.21876 0.25608 1.17440 0.81405 0.75155 0.55153 0.92550 0.91631 0.76791 0.17605 0.08503 0.25963 1.17442 0.81415 0.75563 0.52012 0.92861 0.91903 0.75444 0.11235 0.00404 0.24692 1.17442 0.81415 0.75576 0.51786 0.91018 0.93691 0.75468 -0.03337 0.15055 0.24456 1.17442 0.81418 0.75440 0.53309 0.92740 0.91421 0.76180 0.10797 0.01044 0.24681 0.50907 0.30384 0.51647 0.26937 0.51506 0.26963 0.50970 0.29742 0.51132 0.26707 0.51690 0.25567 0.50492 0.23563 0.51216 0.26866 0.51184 0.29315 0.51541 0.28176 0.51534 0.26611 0.51290 0.26504 0.51067 0.25513 0.51275 0.29141 0.51053 0.26258 0.51054 0.26683 0.51112 0.28732 0.50897 0.25965 0.50876 0.25859 0.51644 0.25410 0.51665 0.25453 0.51640 0.26083 0.51643 0.26137 0.51606 0.25725 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 N 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 H -0.293288 -0.085421 -0.125066 -0.337086 -0.352651 -0.408197 -0.393382 -0.339869 -0.443344 -0.541065 0.255577 -0.489695 0.505284 -0.673898 -0.406451 -0.421971 -0.229708 -0.225699 -0.244713 0.187095 0.214155 0.215309 0.192880 0.221618 0.227429 0.259445 0.219188 0.195011 0.202827 0.218550 0.222069 0.234196 0.195835 0.226894 0.222632 0.201558 0.231376 0.232643 0.229461 0.228823 0.222772 0.222194 0.226685 0.00000 1.18458821e+00 -4.34597851e-01 6.63232367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0109 -1.1046 1.6858 3.6232 -142.8084 -104.9676 -118.5331 10.4498 -4.4325 0.1071 -20.7053 17.1355 3.5699 10.4498 -4.4325 0.1071 265.2411 0.3838 -2.7297 18.2220 -52.3748 45.5263 -16.5958 3.5757 -4.4138 0.9664 -12105.7314 -1233.0514 -409.9780 180.5769 -101.8518 -125.2072 2.1976 48.8046 8.7116 -1968.9204 -2097.4036 -288.6040 18.2723 12.7612 -17.0496 0 -807.7396479 9.369E-9 1.608E-5 -15.3939163,12.7397884,2.6541279,7.7691947,-3.295451,0.0796301 C01 [X(C16H24N2O1)] 1.1845882 -0.4345979 0.6632324 @ 0.000064926 -0.000041200 0.000034998 -0.000014681 0.000026150 0.000014916 -0.000018505 -0.000040067 0.000003978 -0.000001339 0.000011984 -0.000003802 0.000033255 -0.000029674 0.000015929 -0.000009797 0.000033721 -0.000016194 0.000005414 -0.000011377 0.000030244 -0.000014121 -0.000017611 0.000010184 0.000014807 0.000006708 -0.000014101 -0.000001529 0.000003335 0.000034224 -0.000058280 0.000066424 -0.000051536 0.000015576 0.000031357 -0.000025576 0.000003982 -0.000021044 0.000001579 0.000014093 -0.000007703 0.000003739 -0.000005506 0.000013419 0.000003917 -0.000016140 -0.000000559 -0.000012442 0.000003492 -0.000003980 -0.000001247 0.000004788 -0.000004169 -0.000007031 -0.000000250 -0.000004837 -0.000000682 0.000005423 -0.000006524 -0.000006987 -0.000001814 -0.000006848 -0.000000793 -0.000004818 0.000006704 0.000002104 -0.000000258 0.000004475 0.000003491 -0.000004038 0.000000818 -0.000000874 0.000001142 -0.000003424 0.000003408 -0.000006715 0.000003140 -0.000000703 -0.000001699 0.000008894 -0.000001849 0.000008305 -0.000002461 -0.000001273 0.000008778 0.000004638 0.000007895 -0.000004511 -0.000006738 -0.000002633 0.000003936 -0.000007246 0.000005868 -0.000000726 0.000000025 -0.000008623 -0.000004227 0.000003628 -0.000008498 -0.000008108 -0.000009324 0.000009211 0.000002204 -0.000003307 0.000002995 -0.000000536 0.000003685 -0.000008255 -0.000005735 0.000013875 -0.000008472 -0.000010416 0.000002220 0.000001508 0.000001770 -0.000003869 0.000005738 0.000000832 0.000001609 -0.000001508 0.000002615 -0.000004858 0.000001145 -0.000001054 -0.000004661 -0.000007542 -0.000000533 -0.000005329 -0.000006448 236.18399999999986 AuxInfo=1/0/N:14,12,19,17,18,9,15,16,10,8,4,5,6,7,13,11,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,16.3,19.1/rA:43O1NNCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s11;s10;s12;s13;s13;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000205886 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:14,12,19,17,18,9,15,16,10,8,4,5,6,7,13,11,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,16.3,19.1/rA:43O1NNCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s11;s10;s12;s13;s13;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9393.inp" -scrdir="/scratch/" chk=000205886-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205886 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 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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| 0.000125 0.000030 0.081743 0.026405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.663724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.2598121763 238 552 238 71 71 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 0 236.18399999999986 AuxInfo=1/0/N:14,12,19,17,18,9,15,16,10,8,4,5,6,7,13,11,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,16.3,19.1/rA:43O1NNCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s11;s10;s12;s13;s13;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927760 0.000000 2.322939 2.886717 0.000000 4.655324 1.482892 2.481356 0.000000 3.971795 1.487141 2.476807 2.437326 0.000000 3.707345 2.489439 1.473912 1.544747 2.894527 0.000000 2.799835 2.490772 1.478295 2.899674 1.539339 2.468001 0.000000 6.211887 1.486206 4.301990 2.476316 2.462555 3.834961 3.822875 0.000000 7.429292 2.539380 5.307748 3.115545 3.843761 4.470698 5.007861 1.543167 0.000000 7.858410 3.080663 5.669279 3.814808 4.336981 4.813189 5.237150 2.582704 1.553107 0.000000 1.272125 4.205098 1.394285 3.652877 3.595861 2.561015 2.489397 5.549363 6.611476 7.051812 0.000000 2.458567 5.119656 2.506773 4.161880 4.834514 2.981425 3.883935 6.407866 7.273831 7.777114 1.540233 0.000000 9.201205 4.489577 6.942555 4.954309 5.821537 5.906948 6.655022 3.931804 2.551082 1.520713 8.305899 8.869883 0.000000 2.801724 6.542008 3.832903 5.648168 6.067712 4.508213 5.039130 7.805979 8.753523 9.289026 2.550984 1.539311 10.405062 0.000000 10.408107 5.572916 8.197805 6.173222 6.814507 7.232491 7.788236 4.744068 3.366239 2.557044 9.570169 10.192586 1.419780 11.721221 0.000000 9.442589 5.064940 7.127156 5.164580 6.480228 5.907523 7.095894 4.790704 3.424744 2.559009 8.428136 8.776308 1.419315 10.311034 2.436271 0.000000 11.653814 6.863909 9.397895 7.313205 8.161767 8.329166 9.086849 6.062008 4.606240 3.859979 10.754451 11.265598 2.466083 12.802973 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2.780220 4.272061 5.070940 3.598283 4.765637 6.521839 5.870910 7.451840 7.195222 8.788274 8.571447 9.290398 2.568452 3.755250 1.799603 0.000000 4.300960 2.760441 2.117660 2.168967 3.320224 1.109766 2.765333 4.113275 4.515928 4.491843 3.234718 3.670152 5.492461 5.156824 6.864788 5.390146 7.916280 6.674605 7.839276 3.092995 2.454039 4.121841 4.025045 0.000000 3.955806 3.436208 2.126351 2.176385 3.878603 1.100228 3.417654 4.642477 5.141750 5.575974 2.691419 2.492592 6.512465 4.011631 7.861737 6.324916 8.857335 7.522735 8.712958 2.475629 2.511977 4.919385 4.118655 1.791634 0.000000 2.286973 3.452412 2.093857 3.875922 2.195022 3.393177 1.102009 4.647618 5.952268 6.223662 2.516782 4.050783 7.675668 4.921479 8.754894 8.173404 10.082430 9.580926 10.457167 4.113342 4.917068 2.560979 2.477665 3.757313 4.207947 0.000000 3.495901 2.771860 2.119603 3.331651 2.173048 2.769579 1.108651 4.111806 5.086538 4.978230 3.169994 4.467780 6.341457 5.644820 7.489626 6.743962 8.761967 8.132562 9.049921 4.037674 4.133387 2.463813 3.091413 2.604750 3.776017 1.801419 0.000000 6.289824 2.161292 4.574926 2.724419 2.829213 4.184202 4.251842 1.121150 2.183315 3.538598 5.658323 6.424806 4.729969 7.742990 5.436069 5.536940 6.684427 6.766984 7.271945 2.563105 3.006754 3.155090 2.686805 4.705979 4.835934 4.952393 4.778482 0.000000 6.525682 2.098181 4.805866 3.399874 2.565687 4.586541 3.995833 1.107962 2.167806 2.812338 6.042254 7.082892 4.217327 8.424602 4.819836 5.288393 6.206753 6.578534 6.973884 3.726755 3.728580 2.276649 2.946039 4.777006 5.501543 4.676887 4.190907 1.789124 0.000000 7.462881 2.852270 5.276208 2.862479 4.273381 4.217390 5.286496 2.197151 1.107582 2.186894 6.511159 6.944700 2.767866 8.436485 3.730102 3.199685 4.756491 4.351636 5.018346 3.259828 2.165827 4.691698 4.612127 4.319205 4.677119 6.282568 5.429300 2.536758 3.097513 0.000000 8.313841 3.465625 6.281563 4.078278 4.610741 5.506957 5.912614 2.160388 1.108071 2.187203 7.549866 8.222135 2.793042 9.671849 3.134684 3.839078 4.319083 4.855871 5.058352 4.360363 3.712971 4.652061 4.893162 5.613071 6.143805 6.784403 6.043380 2.451306 2.483549 1.766784 0.000000 7.139677 2.704925 4.916774 3.327272 3.947618 4.034109 4.561473 2.788559 2.170144 1.105440 6.300436 7.008135 2.178160 8.521257 3.433238 2.714851 4.618100 4.111131 4.893232 4.294588 2.955794 4.057517 4.818323 3.546033 4.823579 5.594525 4.176865 3.824281 3.126597 2.543853 3.086883 0.000000 8.079744 3.393538 6.032558 4.449397 4.369099 5.406351 5.334402 2.795336 2.173083 1.108302 7.418138 8.316651 2.168998 9.788635 2.721420 3.409665 4.109720 4.596225 4.880171 5.208650 4.240819 4.077439 5.140101 5.080797 6.287057 6.215224 5.011610 3.793457 2.568635 3.089642 2.517082 1.774992 0.000000 3.185988 5.281526 2.770507 4.262150 5.209832 2.880135 4.177298 6.628422 7.310930 7.640827 2.175773 1.108644 8.620211 2.183217 9.993603 8.377967 10.993321 9.544282 10.795796 4.382394 4.761394 6.191319 5.348620 3.281715 2.258819 4.513235 4.514658 6.787102 7.343366 6.922400 8.322341 6.781381 8.243399 0.000000 3.168669 4.928063 2.793182 3.782724 4.823522 2.915951 4.199527 6.059453 6.862838 7.542978 2.175079 1.108976 8.578769 2.181580 9.870316 8.474345 10.907416 9.658878 10.816339 3.444459 4.376344 5.895316 4.611305 3.795217 2.231081 4.495584 4.899730 5.931073 6.842068 6.425861 7.747266 6.879183 8.162276 1.774379 0.000000 3.897998 7.266364 4.673614 6.216490 6.947518 5.094980 5.983556 8.491665 9.324863 9.885871 3.509653 2.185443 10.902476 1.105267 12.238958 10.689063 13.247523 11.826484 13.062577 5.947425 6.788734 7.932539 6.740963 5.718723 4.395609 5.961472 6.557762 8.390734 9.197295 8.892658 10.238733 9.118631 10.473646 2.519298 2.511313 0.000000 2.764852 6.974412 4.120657 6.223862 6.393220 4.948160 5.171596 8.321436 9.294677 9.688106 2.811448 2.189589 10.831383 1.102809 12.161122 10.743432 13.262199 11.972123 13.180299 6.138313 6.962101 7.235667 6.312827 5.426446 4.585957 4.933645 5.633920 8.366943 8.852545 9.055308 10.252990 8.851628 10.120186 2.545028 3.103069 1.795860 0.000000 2.730653 6.703722 4.127924 5.901810 6.072726 4.965091 5.178782 7.869173 8.941668 9.605688 2.801624 2.188786 10.794380 1.102649 12.055567 10.816416 13.187636 12.062268 13.195084 5.504660 6.702424 6.973097 5.691817 5.747415 4.571700 4.904436 5.936561 7.682940 8.433156 8.678665 9.787116 8.921359 10.047283 3.103597 2.548230 1.796175 1.772721 0.000000 10.465180 5.592999 8.353166 6.400821 6.685008 7.539438 7.779368 4.599183 3.417491 2.757373 9.728665 10.480183 2.178215 11.984509 1.097730 3.432152 2.176628 3.916939 3.442325 6.996623 5.904027 6.409718 7.275938 7.245114 8.260339 8.667893 7.519203 5.254715 4.447645 4.039793 2.970441 3.757781 2.525760 10.377866 10.171684 12.574163 12.413770 12.236373 0.000000 8.681929 4.653714 6.367556 4.539070 6.064086 5.082236 6.492916 4.685058 3.520250 2.760422 7.617786 7.872665 2.177449 9.395956 3.431948 1.097601 3.917318 2.177649 3.442934 5.402812 3.631390 6.409768 6.800610 4.505004 5.421896 7.589001 6.133821 5.439997 5.312435 3.127199 4.193103 2.499846 3.727377 7.404357 7.605961 9.737064 9.810984 9.962250 4.340281 0.000000 12.576693 7.727173 10.351501 8.257040 8.967755 9.329665 9.966041 6.809724 5.402019 4.733791 11.715406 12.270866 3.455504 13.804695 2.177926 3.915920 1.096185 3.437951 2.179672 8.853792 7.524446 8.806306 9.558934 8.943927 9.883255 10.927800 9.651642 7.375898 6.846335 5.633103 4.945407 5.568689 4.814834 12.033989 11.898981 14.268203 14.270175 14.152743 2.503405 5.013465 0.000000 11.135649 7.076606 8.826014 6.912634 8.515042 7.482976 8.997578 6.868097 5.467367 4.736194 10.029928 10.132247 3.455331 11.625835 3.915437 2.178490 3.437954 1.096223 2.179348 7.654718 5.908839 8.807299 9.202149 6.911417 7.667693 10.093420 8.616283 7.508725 7.438352 5.017329 5.763589 4.810291 5.542346 9.585456 9.793433 11.840696 12.071937 12.237499 5.013130 2.504768 4.345965 0.000000 12.871459 8.323095 10.555618 8.469685 9.722872 9.315880 10.476831 7.715602 6.196708 5.471041 11.851305 12.132396 3.950878 13.658991 3.444310 3.444856 2.182705 2.182479 1.095865 9.130351 7.534379 9.798467 10.366029 8.820031 9.649572 11.534329 10.110665 8.302818 8.050583 6.020929 6.062612 5.969935 5.956378 11.708937 11.747190 13.958715 14.131714 14.161969 4.348171 4.348920 2.514201 2.513795 0.000000 C16H24N2O 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 0 236.18399999999986 AuxInfo=1/0/N:14,12,19,17,18,9,15,16,10,8,4,5,6,7,13,11,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,7.3,8.3,15.3,16.3,19.1/rA:43O1NNCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s9;s1s3;s11;s10;s12;s13;s13;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0004350 0.1167797 0.1087662 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= 13203 NPrTT= 66174 LenC2= 11021 LenP2D= 34636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.13D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.356613736768 -807.323025188710 0.033588548058 -807.579515576875 -0.256490388164 -807.589324061292 -0.009808484417 -807.706983231960 -0.117659170668 -807.738285672682 -0.031302440722 -807.739368968390 -0.001083295708 -807.739507760619 -0.000138792229 -807.739522840396 -0.000015079776 -807.739526655350 -0.000003814954 -807.739676397133 -0.000149741783 -807.739679990836 -0.000003593703 -807.739679790051 0.000000200785 -807.739680041841 -0.000000251790 -807.739680051832 -0.000000009991 -807.739680052397 -0.000000000565 -807.739680052530 -0.000000000133 -807.739680052599 -0.000000000070 -807.739680053 18 8.035149539907e+02 -4.612480092307e+03 1.633965646088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.35D+02 7.81D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.27D+02 2.46D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.75D-01 5.85D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 8.99D-05 8.36D-04. 63 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.07D-08 8.77D-06. 5 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.75D-13 4.55D-08. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.14D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 586 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.172 -2.213 182.712 -5.243 1.832 123.306 389.297 -16.628 338.890 -16.002 5.133 206.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4225.200S 2017-11-15T13:18:07.000+01:00 -18.71998 -14.02529 -13.99775 -9.98924 -9.94139 -9.93063 -9.92510 -9.92507 -9.92496 -9.91173 -9.90620 -9.90462 -9.90443 -9.90312 -9.90194 -9.90150 -9.89950 -9.89477 -9.87799 -0.93472 -0.86758 -0.83066 -0.77493 -0.72074 -0.70820 -0.69715 -0.67932 -0.67090 -0.64581 -0.60409 -0.59664 -0.57263 -0.54298 -0.54105 -0.52766 -0.51457 -0.48317 -0.45680 -0.44542 -0.43694 -0.42491 -0.42092 -0.41596 -0.41130 -0.40599 -0.40302 -0.39268 -0.37740 -0.37003 -0.36844 -0.35806 -0.34970 -0.34899 -0.33454 -0.32807 -0.32462 -0.32355 -0.31632 -0.31470 -0.30881 -0.30283 -0.29940 -0.29394 -0.29057 -0.28654 -0.28551 -0.22340 -0.21533 -0.19880 -0.19211 -0.17380 -0.03579 -0.03360 -0.01380 0.07000 0.07152 0.07901 0.08501 0.09048 0.09313 0.10044 0.10127 0.10515 0.11300 0.12007 0.12353 0.12784 0.13221 0.13541 0.13826 0.14487 0.14805 0.15715 0.16050 0.16198 0.16402 0.16973 0.17696 0.17740 0.18081 0.18481 0.19141 0.19508 0.19786 0.20062 0.20180 0.20654 0.20958 0.21575 0.22328 0.22936 0.23513 0.24334 0.25151 0.25984 0.26963 0.27217 0.27695 0.28227 0.28915 0.29325 0.30044 0.30991 0.31505 0.31986 0.32693 0.33221 0.33479 0.34547 0.34743 0.35254 0.35752 0.36424 0.36619 0.37261 0.37337 0.38838 0.39038 0.39535 0.40415 0.41063 0.41121 0.41965 0.43519 0.43922 0.44523 0.44923 0.46001 0.47249 0.48242 0.48768 0.49634 0.50399 0.50707 0.51276 0.52864 0.54896 0.56132 0.57383 0.59531 0.61359 0.63066 0.63524 0.64765 0.66453 0.66902 0.67967 0.69498 0.73325 0.74864 0.75893 0.77384 0.81908 0.83272 0.84450 0.86255 0.87931 0.88170 0.90471 0.91536 0.92010 0.92428 0.93282 0.93963 0.95720 0.97151 0.97701 1.00148 1.01734 1.02898 1.04116 1.04724 1.05904 1.07840 1.08098 1.09583 1.10081 1.11095 1.11531 1.13332 1.14013 1.15530 1.16728 1.17034 1.21105 1.22287 1.22882 1.24309 1.26495 1.28076 1.31837 1.33101 1.37299 1.43460 1.47170 1.49835 1.50843 1.54520 1.68635 22.32581 22.41536 22.48890 22.53146 22.55514 22.56186 22.57380 22.58497 22.61020 22.64157 22.65815 22.66391 22.67142 22.67896 22.68782 22.77943 31.50470 31.53612 41.56787 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 N 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 H -0.293270 -0.085506 -0.125086 -0.337054 -0.352632 -0.408181 -0.393322 -0.339815 -0.443404 -0.541036 0.255513 -0.489711 0.505294 -0.673896 -0.406449 -0.421973 -0.229707 -0.225685 -0.244720 0.187094 0.214141 0.215311 0.192898 0.221632 0.227434 0.259426 0.219174 0.195015 0.202813 0.218560 0.222076 0.234193 0.195826 0.226895 0.222647 0.201558 0.231380 0.232646 0.229456 0.228824 0.222769 0.222186 0.226686 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 O N N C C C C C C C C C C C C C C C C -0.293270 -0.085506 -0.125086 0.064181 0.055576 0.040884 0.085278 0.058013 -0.002767 -0.111017 0.255513 -0.040168 0.505294 -0.008312 -0.176993 -0.193149 -0.006938 -0.003499 -0.018034 0.00000 -1.17272747e+00 4.75483439e-01 6.56258062e-01 2.56171920e+02 -2.21315667e+00 1.82712169e+02 -5.24316112e+00 1.83170423e+00 1.23305826e+02 -6.6953 -2.4733 0.0003 0.0009 0.0013 7.8691 12.9742 18.9986 26.4126 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 11.8540 17.8302 24.1518 32.5669 52.4433 66.9619 90.8504 111.3695 136.4649 163.6299 201.8543 226.8013 248.4753 264.6467 290.2587 313.3632 324.4048 331.7839 339.3548 403.7801 409.8743 460.3139 465.7844 486.0785 498.7507 541.4260 557.2739 598.3331 616.2335 617.8495 705.9011 722.2138 725.2131 754.0821 787.4610 809.9142 813.4215 840.4752 853.6070 877.0382 894.9472 917.4581 944.2259 957.0190 975.1154 989.8431 992.7781 1002.9266 1015.9867 1026.0578 1034.7485 1048.6180 1053.8236 1067.5532 1072.9621 1082.5563 1091.0216 1105.8471 1124.2486 1137.7865 1169.5277 1171.3104 1185.4647 1197.9194 1210.9040 1214.7253 1219.8794 1247.0482 1253.9390 1268.9468 1277.5153 1288.4093 1301.7832 1313.1107 1325.0594 1329.4217 1338.8959 1346.9873 1358.8478 1364.9702 1381.0384 1387.4878 1395.1348 1417.5023 1438.7847 1449.4941 1457.6479 1459.9160 1462.8398 1465.5188 1467.3188 1471.6280 1477.8086 1479.3156 1483.3958 1486.1231 1586.4731 1591.6478 1614.1265 2839.2769 2845.6726 2865.9613 2968.1663 2969.9281 2980.8138 2981.2865 2989.0532 2997.8838 3006.4327 3018.5546 3030.1393 3035.7396 3042.9809 3057.8690 3090.4711 3093.6061 3100.3880 3107.8184 3111.5839 3111.8780 3129.5315 3140.9821 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