Gaussian 09 GINC-KIMIK2020 CBGUSER 000254221 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2749999999998 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,5,8,4,12,13,14,15,11,3,6,7,9,10,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:44SNCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s6;s1s7;s2s8;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13259.inp" -scrdir="/scratch/" chk=000254221.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 000254221 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 32 14 12 12 12 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 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 9 10 11 20 21 4 6 7 22 5 23 24 8 25 26 9 12 10 13 11 27 28 14 15 29 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 39 40 41 42 43 44 1.757 1.7569 1.5014 1.4934 1.4942 1.5496 1.5124 1.5137 1.1233 1.5327 1.1089 1.1078 1.5334 1.1064 1.1088 1.3998 1.405 1.3994 1.4047 1.5388 1.1094 1.1067 1.3968 1.3968 1.11 1.1121 1.3968 1.0887 1.3968 1.0888 1.3972 1.0905 1.3972 1.0905 1.3999 1.0889 1.4 1.089 1.0883 1.0884 1.0994 1.1017 1.1022 1.1019 1.1019 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 9 11 11 20 4 4 4 6 6 7 3 3 3 5 5 23 4 4 4 8 8 25 3 3 9 3 3 10 5 5 5 11 11 27 1 1 6 1 1 7 2 2 2 8 8 29 6 6 16 7 7 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 2 39 39 40 2 2 2 42 42 43 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 20 21 21 6 7 22 7 22 22 5 23 24 23 24 24 8 25 26 25 26 26 9 12 12 10 13 13 11 27 28 27 28 28 6 14 14 7 15 15 8 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 39 40 41 40 41 41 42 43 44 43 44 44 102.1151 111.1477 110.4066 110.0453 110.5755 108.7685 108.0459 113.0766 108.1619 108.0627 112.3079 109.7099 109.0289 109.9915 109.9861 105.5927 111.0468 110.1793 109.645 109.9841 109.8199 106.0428 121.8958 119.7934 118.2959 121.9363 119.6579 118.3785 111.0729 110.4432 110.3576 109.2153 110.2012 105.3964 120.7616 117.3951 121.8433 120.7237 117.4699 121.8048 109.038 113.1313 108.5086 110.4021 109.1095 106.5473 120.4119 119.9061 119.6814 120.3723 119.9266 119.7003 119.1346 120.7513 120.1135 119.1211 120.7497 120.1287 120.3653 119.816 119.8187 120.354 119.8163 119.8297 119.9335 119.9743 120.0906 119.963 119.9647 120.0712 114.991 108.8389 109.0284 108.3953 108.2884 107.0114 108.89 108.9412 115.0782 106.8177 108.5562 108.2481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 10 10 9 9 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 6 6 6 7 7 7 22 22 22 4 4 7 7 22 22 4 4 6 6 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 5 5 5 27 27 27 28 28 28 1 1 6 6 1 1 7 7 6 6 31 31 7 7 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 1 1 1 1 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 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 10 10 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 14 7 15 8 29 30 8 29 30 39 40 41 39 40 41 42 43 44 42 43 44 5 23 24 5 23 24 5 23 24 9 12 9 12 9 12 10 13 10 13 10 13 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 1 14 1 14 16 31 16 31 1 15 1 15 17 32 17 32 2 29 30 2 29 30 2 29 30 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 28.9808 -151.0634 -29.1996 151.251 -77.3494 45.9095 163.918 160.2367 -76.5044 41.5041 -62.9284 175.2748 58.8734 59.6944 -62.1024 -178.5039 -61.9856 -178.1363 60.1205 174.9561 58.8054 -62.9378 69.5315 -53.1195 -168.3073 -165.7362 71.6128 -43.575 -48.6633 -171.3143 73.4979 83.6784 -94.8928 -38.5634 142.8654 -158.1977 23.2311 -84.9262 93.141 38.3203 -143.6125 158.0116 -23.9213 176.8533 54.7425 -61.6052 -60.6549 177.2343 60.8866 55.237 -66.8738 176.7786 179.603 58.2677 -57.87 -58.1727 -179.508 64.3543 58.1639 -63.1714 -179.3091 2.4958 -177.4581 -178.9124 1.1337 177.3932 -2.3233 -1.2291 179.0544 -2.0269 177.5027 179.8822 -0.5882 -177.405 2.2507 0.7307 -179.6137 -175.6292 59.5 -57.2728 -53.5767 -178.4476 64.7796 61.7534 -63.1174 -179.8902 179.936 0.2011 -0.1087 -179.8436 179.4323 -0.7982 -0.112 179.6576 0.3183 -179.7103 -179.9645 0.0068 -0.1819 179.8044 -179.8383 0.148 -0.8343 179.6354 178.9023 -0.6279 0.676 -179.7044 -179.095 0.5245 0.7332 -179.7371 -179.2382 0.2915 -0.5341 179.8468 179.4796 -0.1395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13328 LenP2D= 41359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00297 0.00327 0.00394 0.00410 0.00447 0.00592 0.00932 0.01369 0.01465 0.01590 0.01848 0.01898 0.01984 0.02070 0.02074 0.02094 0.02099 0.02105 0.02109 0.02114 0.02115 0.02118 0.02118 0.02129 0.02136 0.02175 0.03489 0.03534 0.03670 0.04253 0.04747 0.04785 0.04823 0.05386 0.05434 0.05537 0.06142 0.06813 0.06870 0.07198 0.07278 0.08225 0.08262 0.08521 0.09377 0.12122 0.12161 0.12272 0.12889 0.15288 0.15853 0.15992 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16005 0.16038 0.16060 0.16090 0.16169 0.17304 0.18074 0.19277 0.19331 0.21918 0.21998 0.22029 0.22347 0.22598 0.22740 0.23092 0.23678 0.24247 0.24630 0.24982 0.25785 0.27851 0.28900 0.29005 0.29218 0.29653 0.30391 0.30734 0.31271 0.32046 0.32400 0.32662 0.32671 0.32757 0.32797 0.32836 0.32956 0.32991 0.33297 0.33422 0.33495 0.33503 0.33681 0.33759 0.33987 0.34330 0.34755 0.34792 0.34935 0.34949 0.34959 0.34993 0.35001 0.35091 0.39344 0.41450 0.41637 0.41763 0.44469 0.45328 0.45484 0.45797 0.45959 0.45984 0.46156 0.49443 RFO step: Lambda=-1.21692863D-07. 1 2 0.00082771 0.00000050 0.00000032 0.00000012 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 R45 R46 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 A82 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 D117 D118 3.47597 3.47708 2.80314 2.79052 2.79157 2.96812 2.88510 2.88575 2.09404 2.91646 2.09208 2.09493 2.92149 2.10070 2.09350 2.67992 2.67891 2.67863 2.67819 2.91468 2.09255 2.09424 2.67163 2.67118 2.12501 2.09371 2.66846 2.07269 2.66819 2.07317 2.66813 2.06982 2.66811 2.06982 2.67271 2.06993 2.67296 2.06990 2.07008 2.07010 2.11962 2.08776 2.08415 2.08769 2.08831 2.11875 1.73334 1.97713 1.95164 1.94559 1.94569 1.91229 1.86438 1.96313 1.88585 1.88878 1.98980 1.90579 1.87476 1.91772 1.90865 1.86246 1.95811 1.90833 1.91678 1.90948 1.91005 1.85841 2.11689 2.10971 2.05604 2.11776 2.10645 2.05771 1.95534 1.92108 1.90076 1.89096 1.92826 1.86534 2.10611 2.05765 2.11941 2.10539 2.05878 2.11901 1.98324 1.94540 1.87327 1.90470 1.89081 1.86146 2.11954 2.07155 2.09202 2.11853 2.07206 2.09252 2.08946 2.09349 2.10010 2.08900 2.09400 2.10011 2.08991 2.09530 2.09797 2.08980 2.09590 2.09749 2.09140 2.08985 2.10176 2.09191 2.08980 2.10135 1.97301 1.90947 1.92851 1.88450 1.88644 1.87908 1.91483 1.91404 1.98145 1.88479 1.88424 1.88180 0.52448 -2.61151 -0.52353 2.62073 -1.17714 0.98372 3.01599 2.88978 -1.23255 0.79973 -1.06439 3.11816 1.05227 1.15505 -0.94558 -3.01147 -0.99217 -3.05959 1.11757 3.05781 0.99039 -1.11564 1.10351 -1.04863 -3.06203 -2.99515 1.13589 -0.87751 -0.95300 -3.10514 1.16464 1.37927 -1.72573 -0.77666 2.40153 -2.86038 0.31780 -1.39658 1.68967 0.77785 -2.41909 2.85986 -0.33707 3.08045 0.95876 -1.07442 -1.05708 3.10441 1.07124 0.98172 -1.13997 3.11004 -3.13109 1.04689 -0.99271 -1.01007 -3.11527 1.12831 1.01993 -1.08527 -3.12487 0.06998 -3.07741 -3.10712 0.02868 3.07303 -0.05504 -0.03321 3.12190 -0.07171 3.06712 3.12373 -0.02062 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0.00004 -0.00020 0.00017 -0.00022 -0.00002 0.00010 0.00008 -0.00006 -0.00008 -0.00002 0.00000 0.00004 0.00010 -0.00016 0.00003 0.00001 0.00006 0.00001 -0.00014 0.00010 -0.00005 0.00002 -0.00002 -0.00004 0.00007 -0.00007 -0.00001 0.00009 0.00021 0.00003 -0.00015 -0.00017 -0.00004 0.00013 -0.00003 0.00016 -0.00013 0.00001 0.00013 -0.00014 0.00020 -0.00009 -0.00008 0.00004 -0.00013 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00008 -0.00007 -0.00002 0.00008 -0.00006 -0.00003 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00007 -0.00011 0.00009 0.00011 0.00004 -0.00015 0.00013 -0.00001 -0.00004 0.00003 0.00003 0.00018 0.00036 -0.00017 -0.00028 0.00068 0.00083 0.00077 0.00101 0.00115 0.00110 0.00039 0.00034 0.00032 0.00027 0.00022 0.00020 -0.00093 -0.00088 -0.00101 -0.00062 -0.00056 -0.00069 -0.00118 -0.00099 -0.00108 -0.00119 -0.00100 -0.00109 -0.00112 -0.00093 -0.00101 0.00006 -0.00020 -0.00002 -0.00028 0.00010 -0.00016 0.00001 0.00020 0.00003 0.00021 -0.00013 0.00006 -0.00028 -0.00045 -0.00041 -0.00036 -0.00053 -0.00048 -0.00043 -0.00060 -0.00055 0.00011 0.00017 0.00009 0.00023 0.00029 0.00021 0.00029 0.00035 0.00026 -0.00009 -0.00027 0.00016 -0.00002 0.00015 0.00008 -0.00010 -0.00017 0.00005 0.00016 -0.00013 -0.00001 -0.00005 -0.00002 0.00012 0.00015 0.00077 0.00070 0.00070 0.00082 0.00075 0.00075 0.00085 0.00078 0.00078 -0.00008 0.00005 0.00010 0.00023 0.00003 -0.00007 -0.00008 -0.00018 0.00014 0.00004 0.00021 0.00011 -0.00013 -0.00003 -0.00016 -0.00006 -0.00006 0.00011 -0.00019 -0.00002 0.00007 -0.00012 0.00016 -0.00002 -0.00006 -0.00023 0.00004 -0.00013 0.00004 0.00023 -0.00007 0.00012 3.47575 3.47687 2.80338 2.79046 2.79168 2.96801 2.88519 2.88583 2.09400 2.91647 2.09208 2.09491 2.92157 2.10073 2.09350 2.67999 2.67882 2.67869 2.67807 2.91483 2.09253 2.09420 2.67160 2.67115 2.12506 2.09360 2.66847 2.07270 2.66823 2.07318 2.66809 2.06985 2.66808 2.06985 2.67267 2.06994 2.67291 2.06991 2.07008 2.07011 2.11965 2.08775 2.08410 2.08763 2.08832 2.11878 1.73338 1.97693 1.95181 1.94537 1.94567 1.91239 1.86446 1.96307 1.88577 1.88876 1.98980 1.90583 1.87486 1.91755 1.90868 1.86247 1.95817 1.90834 1.91664 1.90958 1.91000 1.85843 2.11686 2.10967 2.05611 2.11768 2.10644 2.05780 1.95555 1.92112 1.90061 1.89079 1.92822 1.86547 2.10609 2.05781 2.11928 2.10540 2.05891 2.11887 1.98344 1.94531 1.87319 1.90475 1.89068 1.86149 2.11954 2.07153 2.09204 2.11853 2.07207 2.09251 2.08954 2.09342 2.10008 2.08908 2.09394 2.10008 2.08988 2.09534 2.09797 2.08977 2.09591 2.09750 2.09141 2.08985 2.10175 2.09191 2.08980 2.10135 1.97282 1.90954 1.92840 1.88459 1.88655 1.87912 1.91468 1.91417 1.98144 1.88475 1.88427 1.88183 0.52466 -2.61116 -0.52370 2.62045 -1.17646 0.98454 3.01677 2.89079 -1.23139 0.80083 -1.06401 3.11850 1.05259 1.15532 -0.94536 -3.01127 -0.99311 -3.06046 1.11656 3.05719 0.98983 -1.11633 1.10233 -1.04962 -3.06311 -2.99634 1.13489 -0.87860 -0.95412 -3.10607 1.16362 1.37933 -1.72593 -0.77668 2.40125 -2.86028 0.31764 -1.39656 1.68987 0.77787 -2.41888 2.85974 -0.33702 3.08016 0.95830 -1.07482 -1.05744 3.10389 1.07076 0.98129 -1.14057 3.10949 -3.13098 1.04706 -0.99263 -1.00984 -3.11498 1.12852 1.02022 -1.08492 -3.12461 0.06989 -3.07768 -3.10696 0.02865 3.07318 -0.05496 -0.03331 3.12174 -0.07166 3.06728 3.12361 -0.02063 -3.06077 0.06752 0.02751 -3.12738 -3.04547 1.05483 -0.96548 -0.92283 -3.10572 1.15716 1.11512 -1.06776 -3.08806 3.13443 0.01079 -0.00134 -3.12499 3.13626 -0.01915 -0.00276 3.12502 0.01063 -3.13206 3.13861 -0.00407 -0.01096 3.13327 -3.13910 0.00513 -0.02225 3.13937 3.10133 -0.02024 0.01995 -3.13863 -3.10778 0.01683 0.01771 3.13914 -3.12279 -0.00136 -0.01323 -3.13773 3.12572 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.003455 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767169e-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 R43 R44 R45 R46 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 9 10 11 20 21 4 6 7 22 5 23 24 8 25 26 9 12 10 13 11 27 28 14 15 29 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 39 40 41 42 43 44 1.8394 1.84 1.4834 1.4767 1.4772 1.5707 1.5267 1.5271 1.1081 1.5433 1.1071 1.1086 1.546 1.1116 1.1078 1.4182 1.4176 1.4175 1.4172 1.5424 1.1073 1.1082 1.4138 1.4135 1.1245 1.1079 1.4121 1.0968 1.4119 1.0971 1.4119 1.0953 1.4119 1.0953 1.4143 1.0954 1.4145 1.0953 1.0954 1.0955 1.1217 1.1048 1.1029 1.1048 1.1051 1.1212 -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 = -0.0001|-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 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 A82 9 11 11 20 4 4 4 6 6 7 3 3 3 5 5 23 4 4 4 8 8 25 3 3 9 3 3 10 5 5 5 11 11 27 1 1 6 1 1 7 2 2 2 8 8 29 6 6 16 7 7 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 2 39 39 40 2 2 2 42 42 43 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 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113.5286 107.9905 107.9591 107.819 -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 = 0.0001|-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 = 0.0001|-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 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 D117 10 10 9 9 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 6 6 6 7 7 7 22 22 22 4 4 7 7 22 22 4 4 6 6 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 5 5 5 27 27 27 28 28 28 1 1 6 6 1 1 7 7 6 6 31 31 7 7 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 1 1 1 1 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 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 10 10 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 14 7 15 8 29 30 8 29 30 39 40 41 39 40 41 42 43 44 42 43 44 5 23 24 5 23 24 5 23 24 9 12 9 12 9 12 10 13 10 13 10 13 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 1 14 1 14 16 31 16 31 1 15 1 15 17 32 17 32 2 29 30 2 29 30 2 29 30 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 30.0506 -149.6287 -29.9963 150.1565 -67.4452 56.3629 172.8036 165.5722 -70.6197 45.821 -60.9852 178.6574 60.2909 66.1795 -54.1779 -172.5445 -56.8473 -175.3014 64.0318 175.1994 56.7453 -63.9214 63.2267 -60.0819 -175.4416 -171.6094 65.082 -50.2777 -54.6028 -177.9115 66.7288 79.0262 -98.8773 -44.4993 137.5973 -163.8878 18.2087 -80.018 96.811 44.5673 -138.6037 163.8581 -19.313 176.4965 54.9326 -61.5595 -60.5663 177.8698 61.3776 56.2482 -65.3157 178.1921 -179.3985 59.9824 -56.8784 -57.8725 -178.4916 64.6476 58.4378 -62.1813 -179.0421 4.0095 -176.3227 -178.0247 1.6431 176.0717 -3.1535 -1.9029 178.8719 -4.1088 175.733 178.9766 -1.1815 -175.3659 3.87 1.5696 -179.1945 -174.5368 60.3972 -55.3578 -52.9216 -177.9876 66.2574 63.8431 -61.2228 -176.9779 179.5939 0.615 -0.0828 -179.0617 179.6927 -1.0934 -0.1532 179.0607 0.6011 -179.4558 179.8174 -0.2396 -0.6206 179.5245 -179.8477 0.2974 -1.2711 179.8665 177.7038 -1.1586 1.1389 -179.8233 -178.0722 0.9656 1.0181 179.8727 -178.9249 -0.0703 -0.7603 -179.7917 179.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2749999999998 AuxInfo=1/0/N:20,21,16,17,18,19,5,8,4,12,13,14,15,11,3,6,7,9,10,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:44SNCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s6;s1s7;s2s8;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.048213 0.000000 3.106353 6.358272 0.000000 3.596889 5.001939 1.549638 0.000000 4.824370 3.842891 2.560028 1.532718 0.000000 2.749945 6.799396 1.512438 2.517185 3.114935 0.000000 2.749078 7.473185 1.513689 2.490391 3.854916 2.524561 0.000000 5.758613 2.475792 3.916437 2.527602 1.533430 4.511786 4.998947 0.000000 1.757011 7.530644 2.546367 3.310383 4.109889 1.399757 2.976489 5.299348 0.000000 1.756901 8.196274 2.547702 3.291131 4.743131 2.976191 1.399445 5.756457 2.733041 0.000000 7.065359 1.501448 5.092551 3.894934 2.533013 5.489846 6.333688 1.538799 6.357595 7.159783 0.000000 4.041360 6.848304 2.524508 3.388808 3.377823 1.404990 3.740949 4.819308 2.407861 4.336514 5.436219 0.000000 4.041153 8.052557 2.523620 3.341979 4.589021 3.742928 1.404693 5.642325 4.340070 2.408375 6.944468 4.764630 0.000000 2.701208 8.219706 3.836685 4.534707 5.067416 2.444053 4.341053 6.200692 1.396783 3.985168 7.066882 2.803255 5.672886 0.000000 2.702215 9.329666 3.837748 4.506716 6.009606 4.341105 2.443378 6.916880 3.986632 1.396845 8.374409 5.668199 2.803715 5.099196 0.000000 4.532254 7.588984 3.812185 4.583589 4.480997 2.431451 4.892584 5.785361 2.775855 5.216348 6.238205 1.396808 6.000083 2.421556 6.500880 0.000000 4.532613 9.197175 3.811678 4.534728 5.880667 4.894374 2.430705 6.814597 5.220469 2.776253 8.184110 5.998362 1.396801 6.505985 2.422002 7.144232 0.000000 4.007061 8.236742 4.327407 5.054591 5.214652 2.815713 5.138454 6.406335 2.409042 5.079048 7.003389 2.426474 6.387096 1.397201 6.266216 1.399909 7.367962 0.000000 4.007616 9.780554 4.327413 5.013719 6.489427 5.138844 2.814523 7.377613 5.081690 2.408929 8.827146 6.382643 2.426417 6.268591 1.397200 7.364118 1.400009 7.320415 0.000000 8.757514 1.493445 6.871278 5.487297 4.492112 7.583593 7.828087 3.103435 8.399182 8.642160 2.470359 7.738229 8.171099 9.248794 9.654398 8.643482 9.226655 9.352052 9.914949 0.000000 9.172104 1.494155 7.507831 6.256220 4.955642 7.761356 8.733529 3.779368 8.484820 9.455951 2.459939 7.594578 9.365660 8.997624 10.649226 8.151863 10.563620 8.831179 11.153911 2.447976 0.000000 4.161645 6.464307 1.123327 2.177553 2.701549 2.146737 2.146518 4.131480 3.417366 3.416856 5.106863 2.605998 2.604957 4.575197 4.573946 3.992936 3.991274 4.799560 4.797435 6.875235 7.556250 0.000000 3.027390 5.122846 2.188666 1.108943 2.177422 2.710790 2.830422 2.781455 3.029123 3.149095 4.203118 3.742764 3.897228 4.178658 4.339152 4.715541 4.903189 4.894805 5.085774 5.737163 6.365836 3.097644 0.000000 4.156516 5.116670 2.179018 1.107826 2.176515 3.459947 2.593412 2.737646 4.207858 3.471107 4.178266 4.375828 3.028879 5.509149 4.447013 5.631916 4.098198 6.109354 4.699633 5.301851 6.493756 2.589285 1.765637 0.000000 5.519861 4.168356 2.770925 2.177937 1.106430 3.473670 4.074279 2.176069 4.690547 5.189015 2.764724 3.489985 4.545504 5.655385 6.414733 4.692766 5.896187 5.648554 6.708982 4.619566 5.193605 2.440924 3.096248 2.563423 0.000000 4.737790 4.120283 2.817888 2.172858 1.108785 2.790377 4.250636 2.175729 3.709764 4.991321 2.763046 2.747613 5.184630 4.414932 6.346396 3.627120 6.493992 4.370460 6.991746 5.056920 4.987975 3.030629 2.517333 3.092330 1.769647 0.000000 5.448876 2.660086 4.233223 2.769541 2.184173 4.657317 5.195105 1.109418 5.164982 5.697085 2.173116 5.112602 5.999485 5.986586 6.825553 5.933136 7.074340 6.325170 7.438457 3.468350 3.922731 4.703019 2.561328 3.056987 3.099889 2.542749 0.000000 6.128941 2.740345 4.195673 2.763945 2.181038 5.090637 5.042606 1.106701 5.900747 5.859381 2.183766 5.545551 5.448788 6.944934 6.876551 6.637068 6.520556 7.263217 7.161778 2.799954 4.189346 4.343955 3.119033 2.509007 2.549131 3.097295 1.762823 0.000000 7.577958 2.189944 5.223172 4.208770 2.784734 5.725874 6.488309 2.188807 6.771599 7.481508 1.109997 5.533592 6.931722 7.524948 8.686883 6.419454 8.209657 7.358869 9.005030 2.671241 2.894818 4.995355 4.761351 4.404685 2.554756 3.112819 3.099513 2.551548 0.000000 6.989074 2.133379 5.206551 4.171660 2.747562 5.290819 6.562857 2.173755 6.086672 7.308264 1.112123 5.046058 7.333128 6.595339 8.601750 5.634710 8.617602 6.379761 9.185279 3.406307 2.550308 5.267216 4.374395 4.706592 3.072476 2.510324 2.531294 3.096331 1.781031 0.000000 4.912933 6.575796 2.724739 3.504376 3.191032 2.164385 4.051751 4.653938 3.399220 4.924320 5.096221 1.088709 4.830768 3.891911 6.231292 2.154625 6.151802 3.409851 6.755038 7.369472 7.279636 2.362780 4.122774 4.375211 2.965680 2.684084 5.169644 5.322805 4.985060 4.772136 0.000000 4.912353 7.784674 2.722734 3.453102 4.420523 4.054974 2.164393 5.473648 4.928846 3.399692 6.639597 4.834114 1.088776 6.238221 3.892454 6.157687 2.154876 6.763097 3.410032 7.801210 9.063443 2.362682 4.253058 3.057090 4.126299 5.101354 6.019077 5.213440 6.462222 7.092685 4.652454 0.000000 2.832146 8.943621 4.712641 5.326499 5.960503 3.431127 4.995064 6.978649 2.167463 4.354444 7.888314 3.893720 6.330084 1.090513 5.274046 3.410989 6.998406 2.161084 6.550793 9.995394 9.717228 5.537691 4.805384 6.243579 6.631247 5.332813 6.629931 7.704508 8.431062 7.407494 4.982353 7.011769 0.000000 2.833904 10.000616 4.714008 5.304571 6.800386 4.994845 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2.816268 2.188883 4.741461 5.265050 1.107330 5.143091 5.677332 2.163369 5.310199 6.149451 5.975288 6.808210 6.115716 7.203792 6.408408 7.490451 3.399993 4.014484 4.770532 2.616239 3.120964 3.103214 2.534649 0.000000 6.072814 2.838146 4.230038 2.773810 2.174510 5.122355 5.119434 1.108223 5.876010 5.872460 2.191636 5.645690 5.623657 6.922320 6.909669 6.721966 6.691750 7.290146 7.266100 2.831130 4.251673 4.358777 3.128874 2.523368 2.535763 3.090427 1.779561 0.000000 7.503136 2.164611 5.289043 4.234709 2.807619 5.746263 6.592018 2.186391 6.703066 7.513092 1.124504 5.637382 7.149337 7.427580 8.744852 6.469892 8.427383 7.314056 9.147913 2.739573 2.827743 5.092320 4.793419 4.407645 2.568128 3.148296 3.093592 2.535453 0.000000 6.840694 2.099289 5.264487 4.194385 2.748003 5.316584 6.628143 2.163705 5.981608 7.285298 1.107942 5.204131 7.497634 6.464132 8.592748 5.741300 8.770458 6.342754 9.257587 3.398681 2.561066 5.366834 4.412805 4.721183 3.061966 2.516054 2.517072 3.091421 1.790573 0.000000 5.006296 6.842631 2.750532 3.621571 3.393669 2.169241 4.035643 4.887313 3.420854 4.949189 5.367621 1.096822 4.785321 3.914078 6.253645 2.177025 6.124188 3.438597 6.756907 7.626889 7.533521 2.366232 4.307311 4.408412 3.072872 2.998439 5.441147 5.472605 5.197243 5.069831 0.000000 5.006294 8.107936 2.747416 3.570321 4.633176 4.038780 2.169428 5.715688 4.952174 3.421280 6.916930 4.786455 1.097076 6.256420 3.914845 6.124871 2.177419 6.759263 3.438990 8.145829 9.337431 2.368460 4.300487 3.178400 4.384719 5.284741 6.228372 5.445861 6.747833 7.323947 4.566380 0.000000 2.901157 8.834730 4.744185 5.333924 5.857732 3.457173 5.052237 6.897071 2.178182 4.443618 7.751587 3.912248 6.384784 1.095300 5.395188 3.440646 7.091752 2.180571 6.667687 9.857065 9.603920 5.572642 4.849275 6.304468 6.519880 5.165398 6.565488 7.654736 8.293425 7.215225 5.008995 7.040016 0.000000 2.903472 10.023778 4.744401 5.300734 6.788606 5.056163 3.456360 7.617768 4.447347 2.178282 9.088033 6.383584 3.912831 5.396218 1.095301 7.088418 3.441107 6.666113 2.180567 10.345161 11.321944 5.574830 4.851560 5.375289 7.353439 6.998845 7.352069 7.643514 9.522336 9.219244 7.038014 5.009855 5.355123 0.000000 5.750332 8.062288 4.737822 5.520406 5.170064 3.456230 5.866166 6.481244 3.911700 6.334093 6.696030 2.177834 6.844971 3.439710 7.615355 1.095358 8.049743 2.181499 8.391897 9.148322 8.452552 4.716456 5.838488 6.507019 5.132319 4.319847 6.780128 7.321662 6.704521 6.015307 2.506783 6.838139 4.348914 8.145074 0.000000 5.751114 10.086731 4.735373 5.456300 6.786562 5.872496 3.455501 7.685861 6.340473 3.911668 9.044394 6.847833 2.178062 7.621534 3.439879 8.052001 1.095342 8.396885 2.181310 9.979983 11.425664 4.719686 5.829743 4.923146 6.733938 7.445686 7.988688 7.283883 8.995743 9.509690 6.839132 2.507806 8.150386 4.348959 8.864880 0.000000 4.969714 8.962638 5.473785 6.172468 6.168100 3.948722 6.254330 7.326935 3.435565 6.147774 7.763504 3.440708 7.479663 2.174387 7.285347 2.183886 8.448960 1.095437 8.365371 10.144760 9.426146 5.921754 6.039304 7.243838 6.545698 5.234815 7.245690 8.233253 8.104791 7.010158 4.348288 7.829652 2.508446 7.481174 2.520091 9.416096 0.000000 4.970959 10.907113 5.471828 6.116461 7.638450 6.259232 3.947104 8.465288 6.152952 3.435093 9.954808 7.479278 3.440478 7.288988 2.174356 8.446974 2.183769 8.366359 1.095452 10.943437 12.284591 5.923808 6.035435 5.794607 7.924400 8.121790 8.444526 8.205319 10.171708 10.298334 7.827525 4.348550 7.484126 2.508378 9.411448 2.519381 9.280458 0.000000 9.180626 2.176111 7.159349 5.849131 4.782785 7.907810 8.184432 3.554200 8.767380 9.042561 2.796051 8.044218 8.529029 9.623957 10.078684 8.960280 9.611011 9.703264 10.331524 1.121653 2.800651 7.015824 6.254663 5.609196 4.683135 5.388353 4.131702 3.192409 2.589440 3.753666 7.628379 8.113699 10.394947 10.829055 9.268411 10.037599 10.517224 11.240023 0.000000 9.456503 2.117830 7.971364 6.499351 5.552367 8.628102 8.913501 4.065787 9.250182 9.543547 3.418538 8.908803 9.401586 10.037943 10.527645 9.716664 10.391451 10.245939 10.914218 1.104795 2.642878 8.054711 6.609837 6.311207 5.781179 6.044169 4.173459 3.813114 3.757005 4.207417 8.683287 9.163706 10.664437 11.139428 10.108013 10.901214 10.999994 11.775665 1.800963 0.000000 8.020534 2.130120 6.423699 4.940377 4.211024 7.252991 7.254119 2.766366 7.919793 7.920092 2.743508 7.688371 7.671791 8.864740 8.857061 8.652160 8.627254 9.192245 9.173649 1.102886 3.398637 6.520779 5.113389 4.614930 4.467038 4.921430 3.001072 2.195087 3.094502 3.763321 7.474731 7.453070 9.523554 9.516702 9.158261 9.124894 10.051963 10.029092 1.800691 1.782233 0.000000 8.854995 2.122169 7.548463 6.378873 4.999615 7.560677 8.866080 4.031578 8.089206 9.439742 2.679072 7.393641 9.722458 8.411524 10.705810 7.734343 10.952845 8.230132 11.399906 3.395955 1.104757 7.661447 6.455275 6.791290 5.275805 4.787202 4.096219 4.696481 3.189600 2.307663 7.264480 9.539120 9.039276 11.259574 7.873123 11.670717 8.723777 12.408887 3.817657 3.641187 4.228862 0.000000 9.858696 2.121846 8.517377 7.175780 5.919963 8.781464 9.705818 4.629793 9.330333 10.291501 3.405603 8.778297 10.425979 9.811363 11.451751 9.278491 11.567855 9.774634 12.040039 2.667162 1.105088 8.617637 7.238098 7.343376 6.173316 5.990706 4.661807 4.933950 3.832104 3.578044 8.599984 10.211172 10.414932 12.013105 9.490262 12.203405 10.340277 12.990718 3.135494 2.387727 3.647364 1.787695 0.000000 9.698214 2.182126 7.878558 6.721251 5.294073 8.144354 9.186453 4.292484 8.915664 9.971084 2.800876 7.927849 9.816356 9.412770 11.202738 8.470643 11.059147 9.193319 11.697715 2.789507 1.121193 7.770540 7.038827 6.914561 5.247557 5.364789 4.719626 4.629959 2.718993 2.961283 7.562655 9.450471 10.163503 11.883445 8.547863 11.637668 9.788986 12.700319 2.685298 3.077046 3.822781 1.800390 1.799055 0.000000 0.3658420 0.1464361 0.1186801 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13253 LenP2D= 41100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.90D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1189.01904903121 -1189.13914485745 -0.120095826245 -1189.40446083818 -0.265315980726 -1189.40194094691 0.002519891265 -1189.43182810036 -0.029887153450 -1189.43325034667 -0.001422246309 -1189.43330900554 -0.000058658871 -1189.43332813403 -0.000019128489 -1189.43340164833 -0.000073514293 -1189.43340167763 -0.000000029305 -1189.43340197804 -0.000000300410 -1189.43340215434 -0.000000176299 -1189.43340218284 -0.000000028504 -1189.43340218341 -0.000000000568 -1189.43340218345 -0.000000000043 -1189.43340218346 -0.000000000001 -1189.43340218 16 1.184980535742e+03 -6.223121325954e+03 2.128656447145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29465304e-01 1.42593670e-01 8.15866699e-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 44 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008367896 -0.006338019 -0.044722813 -0.009994673 -0.003320137 0.017650279 0.001681739 0.004417001 0.007265662 -0.003331696 0.001764083 -0.001791735 0.000295372 -0.000109028 -0.004499491 -0.003754737 0.004260276 0.012142369 -0.003471667 -0.000390934 0.011890909 -0.001311445 -0.003693118 0.001733952 -0.004982952 -0.005236428 0.007183606 0.001137339 0.008287456 0.007299507 -0.000503755 0.001626631 -0.018386909 -0.000065529 0.000202002 0.002379554 -0.000438493 -0.000076097 0.002140529 0.000973904 -0.009107434 -0.004310230 0.007351549 0.004383421 -0.004950375 -0.005525655 -0.008312160 0.007884346 0.002769505 0.010321398 0.006750239 0.000053795 -0.008944286 -0.002539415 0.007052412 0.005296182 -0.003258623 0.006824998 -0.003529915 -0.016207091 0.006369545 0.002288314 -0.015448257 0.000526810 -0.000537075 -0.009343902 0.000149312 -0.000753853 0.000732959 -0.000274240 0.000274782 0.002203038 0.000589616 0.001866685 0.002671403 -0.000770075 0.000774111 -0.000765241 -0.001685414 -0.001937558 0.002277661 0.001271032 0.000650992 0.002246056 -0.001996443 0.002768620 0.005128166 -0.000503087 0.003152738 -0.001669685 -0.001833893 0.002798816 0.003845430 -0.003440194 0.000033261 0.004149300 0.002341368 0.000010445 -0.002400807 0.001379316 -0.001906263 -0.002375827 -0.001962720 -0.003115980 0.002879610 0.001312701 0.003700632 0.002499509 0.000650484 -0.004741516 -0.000887971 0.003996892 0.002402628 -0.001209755 -0.003429834 -0.001238736 0.011213778 -0.002162795 0.000562740 -0.000901212 0.000119051 0.001184943 0.000467526 0.000811552 -0.002213377 0.000577975 -0.002154046 0.001587033 -0.000666394 -0.002432851 0.000886726 0.011122370 0.044722813 0.006462915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1189.44603836616 -1189.44617692069 -0.000138554530 -1189.44617627021 0.000000650476 -1189.44621705794 -0.000040787735 -1189.44621671845 0.000000339495 -1189.44621733838 -0.000000619931 -1189.44621745933 -0.000000120949 -1189.44621746671 -0.000000007380 -1189.44621746722 -0.000000000512 -1189.44621746728 -0.000000000063 -1189.44621746729 -0.000000000007 -1189.44621747 11 1.184082931321e+03 -6.183022048974e+03 2.109131316865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095635 -13.981846 -9.939591 -9.939238 -9.920778 -9.920644 -9.918609 -9.911812 -9.911545 -9.910361 -9.910069 -9.909713 -9.908976 -9.908916 -9.907928 -9.907761 -9.904084 -9.903175 -9.892360 -9.887902 -9.883890 -7.697201 -5.720182 -5.715343 -5.706627 -0.827338 -0.805809 -0.779902 -0.737326 -0.726341 -0.703274 -0.681929 -0.676610 -0.658335 -0.635084 -0.629088 -0.606617 -0.568447 -0.551311 -0.547884 -0.541479 -0.523583 -0.505978 -0.495655 -0.469575 -0.450082 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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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 0.74104 1.22733 0.97826 1.00651 1.07713 0.88804 1.80645 1.79311 1.79601 0.20957 0.21140 0.21129 0.80281 0.63536 0.66893 0.79841 0.41336 0.56302 1.15941 0.83092 0.83342 0.73222 0.91026 0.89412 1.20158 0.08272 0.03101 0.40115 1.17427 0.81390 0.71273 0.72616 0.86425 0.86038 0.91686 0.05060 0.06344 0.26912 1.17432 0.81413 0.72412 0.63834 0.84051 0.89788 0.90803 0.02960 0.18087 0.18468 1.17429 0.81421 0.72173 0.63034 0.85599 0.90754 0.89458 0.04460 0.16642 0.14370 1.17438 0.81390 0.75293 0.38134 0.79919 0.90743 0.87852 0.09980 -0.12601 -0.28925 1.17438 0.81385 0.75222 0.38795 0.86014 0.85067 0.87317 -0.05075 -0.01374 -0.26981 1.17429 0.81418 0.72369 0.62072 0.85344 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1.17431 0.81432 0.73461 0.68103 0.84022 0.90149 0.92871 0.13672 0.18994 0.21502 0.51621 0.26871 0.51181 0.25247 0.51348 0.27589 0.51339 0.31172 0.51358 0.26778 0.51129 0.27034 0.51579 0.28487 0.51067 0.31819 0.51628 0.27171 0.51647 0.24605 0.51645 0.24648 0.51430 0.23774 0.51434 0.23800 0.51581 0.25573 0.51584 0.25620 0.51549 0.25409 0.51548 0.25418 0.50813 0.30985 0.51334 0.26763 0.51533 0.25214 0.51390 0.26016 0.51338 0.26625 0.50884 0.30770 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 44 S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.171955 -0.076808 -0.451707 -0.392494 -0.353384 0.607771 0.621904 -0.393431 -0.372326 -0.372128 -0.360141 -0.428623 -0.441687 -0.277837 -0.279140 -0.246109 -0.242397 -0.239388 -0.239804 -0.624384 -0.616352 0.215078 0.235712 0.210632 0.174893 0.218638 0.218373 0.199341 0.171135 0.212006 0.237479 0.237069 0.247959 0.247657 0.228459 0.227956 0.230428 0.230335 0.182028 0.219022 0.232533 0.225947 0.220371 0.183460 0.00000 -3.04969984e-01 1.36311469e-01 8.14718994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7752 0.3465 2.0708 2.2381 -129.7508 -122.5677 -132.4674 4.5913 -6.8690 2.6374 -1.4888 5.6943 -4.2055 4.5913 -6.8690 2.6374 -3.9398 -37.7747 47.5168 23.2432 44.3227 4.2110 22.7802 -2.1591 16.3446 8.4296 -8303.2123 -2902.8241 -925.0582 293.4572 -71.9214 175.7822 48.6533 7.4996 21.8610 -1857.1977 -1654.8614 -641.5844 8.3900 13.7040 83.8522 0 -1189.4462175 4.31E-9 2.576E-5 -1.1068878,4.233541,-3.1266532,3.4135047,-5.1069572,1.9608167 C01 [X(C19H23N1S1)] -0.30497 0.1363115 0.814719 @ -0.000008940 0.000005553 0.000045292 -0.000018644 -0.000021445 -0.000011510 -0.000047348 0.000045585 -0.000000796 0.000040571 -0.000006263 0.000024324 0.000019240 0.000015142 -0.000001198 -0.000041080 -0.000068796 0.000053807 0.000055639 0.000081256 0.000052560 0.000036698 0.000003905 -0.000017558 0.000040037 0.000009957 -0.000093673 0.000002701 -0.000052898 -0.000077738 0.000033569 -0.000006549 -0.000012892 0.000018348 0.000031577 -0.000032835 -0.000028074 -0.000059782 -0.000033812 -0.000036524 -0.000003152 0.000060167 -0.000020562 0.000026701 0.000053820 0.000003179 -0.000017833 -0.000004256 0.000026218 0.000012091 -0.000018315 -0.000001633 0.000018250 -0.000003285 -0.000016768 -0.000003835 0.000003900 0.000001902 0.000014645 -0.000038525 -0.000055100 0.000007098 -0.000032004 0.000008300 -0.000007095 -0.000014442 -0.000009280 -0.000003585 0.000004934 -0.000011368 -0.000004187 -0.000001495 0.000008510 -0.000002322 0.000010016 0.000007400 0.000002764 -0.000009986 -0.000019703 -0.000011520 0.000010799 0.000007686 -0.000016883 0.000016377 -0.000015254 0.000005091 0.000020888 0.000007549 0.000038431 -0.000004052 0.000005911 0.000006503 0.000004021 0.000002536 -0.000004668 0.000005485 0.000012016 0.000001512 -0.000007063 0.000006496 -0.000009692 -0.000007458 -0.000004430 -0.000003926 -0.000001143 0.000000295 0.000003387 0.000000196 0.000004181 -0.000001833 -0.000000187 0.000005031 -0.000004336 -0.000000252 -0.000001816 -0.000016621 0.000026199 0.000005708 -0.000001441 0.000004292 -0.000009909 -0.000022151 -0.000000430 0.000003604 0.000028822 -0.000000923 -0.000010521 -0.000006482 0.000006200 -0.000006371 -0.000000976 0.000022548 274.2749999999998 AuxInfo=1/0/N:20,21,16,17,18,19,5,8,4,12,13,14,15,11,3,6,7,9,10,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:44SNCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s6;s1s7;s2s8;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000254221 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2749999999998 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,5,8,4,12,13,14,15,11,3,6,7,9,10,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:44SNCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s6;s1s7;s2s8;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13879.inp" -scrdir="/scratch/" chk=000254221-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 000254221 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 32 14 12 12 12 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 31.9720718 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000055 0.075990 0.026011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.3616081403 264 608 264 80 80 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 44 44 44 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 0 274.2749999999998 AuxInfo=1/0/N:20,21,16,17,18,19,5,8,4,12,13,14,15,11,3,6,7,9,10,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:44SNCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s6;s1s7;s2s8;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.979509 0.000000 3.163157 6.469517 0.000000 3.581324 5.094619 1.570660 0.000000 4.745464 3.893538 2.611754 1.543327 0.000000 2.838292 6.879018 1.526729 2.560082 3.131433 0.000000 2.837681 7.617505 1.527072 2.530893 3.926280 2.538830 0.000000 5.672562 2.532486 3.982465 2.564040 1.545988 4.566487 5.085207 0.000000 1.839406 7.504889 2.567291 3.314654 4.040431 1.418154 3.020989 5.261869 0.000000 1.839992 8.254448 2.567631 3.289468 4.745197 3.022177 1.417470 5.762803 2.804353 0.000000 6.962818 1.483358 5.171549 3.937364 2.560871 5.537636 6.433667 1.542381 6.294703 7.173686 0.000000 4.140918 7.017798 2.561642 3.488671 3.489683 1.417619 3.749905 4.971441 2.428208 4.383022 5.592447 0.000000 4.141230 8.307583 2.559249 3.436862 4.750352 3.753324 1.417238 5.823100 4.386095 2.428522 7.151504 4.752439 0.000000 2.795607 8.165103 3.871854 4.559192 4.995437 2.470030 4.395261 6.161030 1.413766 4.074939 6.982369 2.817267 5.720354 0.000000 2.796866 9.406734 3.871387 4.520629 6.033763 4.398411 2.468955 6.937782 4.077665 1.413528 8.405448 5.718313 2.817775 5.212566 0.000000 4.655064 7.711055 3.866323 4.684785 4.553774 2.468191 4.927807 5.908206 2.816376 5.294301 6.346543 1.412086 6.007722 2.445483 6.584887 0.000000 4.655808 9.447975 3.863818 4.625315 6.033706 4.932866 2.467038 6.982893 5.299371 2.816350 8.381349 6.008695 1.411946 6.589055 2.445953 7.176269 0.000000 4.120604 8.249852 4.378557 5.121631 5.204718 2.853298 5.189686 6.439070 2.443617 5.170518 6.995635 2.444580 6.419287 1.411911 6.372930 1.414334 7.430399 0.000000 4.121450 9.946965 4.376633 5.068298 6.581190 5.193870 2.851662 7.472276 5.174713 2.443074 8.942431 6.418363 2.444493 6.375325 1.411900 7.427829 1.414469 7.412101 0.000000 8.635102 1.476679 6.954930 5.524715 4.528133 7.637736 7.943133 3.094656 8.342864 8.651282 2.472336 7.893151 8.420611 9.170227 9.678943 8.754904 9.465367 9.350782 10.045695 0.000000 9.106071 1.477234 7.598521 6.335063 4.989291 7.827771 8.854429 3.828463 8.452611 9.505281 2.451853 7.751425 9.583539 8.936396 10.716529 8.265819 10.781143 8.836638 11.299473 2.441301 0.000000 4.226984 6.582773 1.108120 2.168464 2.779715 2.146461 2.148953 4.202691 3.438972 3.440605 5.214177 2.627286 2.629790 4.609913 4.611918 4.034941 4.037446 4.845854 4.847856 6.986691 7.647795 0.000000 2.944851 5.229304 2.199078 1.107079 2.183879 2.801471 2.806953 2.817197 3.059737 3.065100 4.249442 3.915422 3.911285 4.254901 4.256617 4.907270 4.900918 5.042298 5.039264 5.741205 6.487688 3.085642 0.000000 4.217135 5.224096 2.176749 1.108587 2.178310 3.491746 2.659084 2.775415 4.252664 3.524843 4.212332 4.425678 3.146955 5.568771 4.521154 5.699878 4.225188 6.179160 4.806058 5.350994 6.570168 2.509930 1.777752 0.000000 5.485946 4.200297 2.816814 2.180344 1.111643 3.450306 4.172995 2.183535 4.616498 5.233720 2.787256 3.515528 4.750750 5.560603 6.493863 4.676070 6.104793 5.579461 6.860962 4.693545 5.178774 2.526629 3.098564 2.543874 0.000000 4.604116 4.147387 2.874727 2.183755 1.107834 2.808946 4.299750 2.181119 3.593651 4.961538 2.790749 2.919830 5.316439 4.291847 6.334192 3.736584 6.614649 4.343681 7.047890 5.075219 5.020646 3.145112 2.529729 3.096297 1.778120 0.000000 5.332611 2.721547 4.302720 2.816268 2.188883 4.741461 5.265050 1.107330 5.143091 5.677332 2.163370 5.310200 6.149451 5.975288 6.808210 6.115716 7.203793 6.408408 7.490450 3.399993 4.014484 4.770533 2.616239 3.120965 3.103215 2.534649 0.000000 6.072815 2.838145 4.230037 2.773810 2.174509 5.122355 5.119434 1.108223 5.876009 5.872460 2.191636 5.645690 5.623657 6.922320 6.909669 6.721966 6.691750 7.290145 7.266099 2.831130 4.251673 4.358777 3.128874 2.523368 2.535763 3.090426 1.779561 0.000000 7.503136 2.164610 5.289042 4.234709 2.807618 5.746263 6.592018 2.186390 6.703065 7.513091 1.124504 5.637383 7.149337 7.427580 8.744852 6.469892 8.427382 7.314056 9.147912 2.739573 2.827744 5.092321 4.793419 4.407645 2.568129 3.148296 3.093592 2.535452 0.000000 6.840694 2.099289 5.264487 4.194386 2.748004 5.316584 6.628143 2.163706 5.981608 7.285298 1.107943 5.204132 7.497634 6.464132 8.592748 5.741300 8.770458 6.342754 9.257586 3.398681 2.561066 5.366835 4.412805 4.721184 3.061967 2.516054 2.517072 3.091421 1.790573 0.000000 5.006295 6.842631 2.750532 3.621572 3.393669 2.169240 4.035644 4.887313 3.420853 4.949189 5.367622 1.096822 4.785321 3.914078 6.253645 2.177025 6.124188 3.438597 6.756907 7.626889 7.533521 2.366232 4.307310 4.408411 3.072871 2.998439 5.441147 5.472605 5.197243 5.069831 0.000000 5.006294 8.107935 2.747416 3.570321 4.633176 4.038780 2.169429 5.715688 4.952174 3.421281 6.916930 4.786455 1.097076 6.256421 3.914845 6.124871 2.177419 6.759263 3.438990 8.145829 9.337431 2.368459 4.300487 3.178400 4.384718 5.284741 6.228372 5.445861 6.747833 7.323947 4.566380 0.000000 2.901157 8.834730 4.744185 5.333924 5.857733 3.457173 5.052238 6.897072 2.178182 4.443618 7.751588 3.912248 6.384785 1.095300 5.395188 3.440646 7.091752 2.180570 6.667687 9.857065 9.603921 5.572643 4.849275 6.304468 6.519880 5.165398 6.565488 7.654736 8.293426 7.215225 5.008995 7.040016 0.000000 2.903472 10.023777 4.744401 5.300733 6.788606 5.056163 3.456360 7.617768 4.447348 2.178283 9.088033 6.383584 3.912831 5.396219 1.095301 7.088419 3.441107 6.666113 2.180567 10.345161 11.321944 5.574830 4.851561 5.375289 7.353440 6.998845 7.352070 7.643515 9.522336 9.219244 7.038014 5.009856 5.355124 0.000000 5.750332 8.062288 4.737822 5.520407 5.170065 3.456231 5.866167 6.481245 3.911700 6.334093 6.696030 2.177835 6.844972 3.439710 7.615356 1.095359 8.049743 2.181499 8.391897 9.148322 8.452552 4.716456 5.838488 6.507019 5.132319 4.319848 6.780128 7.321662 6.704522 6.015307 2.506783 6.838140 4.348914 8.145075 0.000000 5.751113 10.086730 4.735373 5.456299 6.786562 5.872496 3.455500 7.685861 6.340473 3.911668 9.044393 6.847833 2.178061 7.621534 3.439879 8.052000 1.095342 8.396885 2.181310 9.979982 11.425663 4.719686 5.829743 4.923145 6.733937 7.445686 7.988687 7.283882 8.995742 9.509690 6.839132 2.507806 8.150385 4.348958 8.864880 0.000000 4.969713 8.962637 5.473785 6.172468 6.168100 3.948722 6.254330 7.326936 3.435565 6.147774 7.763504 3.440707 7.479663 2.174387 7.285347 2.183885 8.448959 1.095438 8.365371 10.144759 9.426145 5.921754 6.039303 7.243837 6.545698 5.234815 7.245689 8.233252 8.104791 7.010158 4.348288 7.829651 2.508446 7.481174 2.520091 9.416095 0.000000 4.970958 10.907112 5.471827 6.116460 7.638449 6.259231 3.947103 8.465288 6.152952 3.435093 9.954808 7.479278 3.440478 7.288988 2.174355 8.446973 2.183768 8.366358 1.095453 10.943437 12.284591 5.923808 6.035434 5.794607 7.924399 8.121789 8.444526 8.205319 10.171708 10.298334 7.827524 4.348550 7.484125 2.508377 9.411448 2.519381 9.280457 0.000000 9.180627 2.176111 7.159349 5.849132 4.782785 7.907810 8.184432 3.554201 8.767380 9.042561 2.796051 8.044219 8.529029 9.623957 10.078685 8.960280 9.611011 9.703264 10.331524 1.121654 2.800651 7.015825 6.254663 5.609197 4.683136 5.388353 4.131703 3.192409 2.589440 3.753666 7.628379 8.113699 10.394948 10.829056 9.268411 10.037598 10.517224 11.240023 0.000000 9.456504 2.117830 7.971364 6.499351 5.552366 8.628102 8.913501 4.065786 9.250182 9.543546 3.418538 8.908803 9.401586 10.037943 10.527645 9.716664 10.391452 10.245939 10.914217 1.104795 2.642878 8.054711 6.609837 6.311207 5.781180 6.044169 4.173459 3.813114 3.757004 4.207417 8.683287 9.163706 10.664437 11.139428 10.108013 10.901214 10.999993 11.775665 1.800963 0.000000 8.020534 2.130120 6.423698 4.940377 4.211024 7.252991 7.254118 2.766365 7.919793 7.920091 2.743507 7.688371 7.671790 8.864740 8.857060 8.652160 8.627253 9.192245 9.173648 1.102886 3.398637 6.520778 5.113388 4.614930 4.467038 4.921429 3.001072 2.195087 3.094501 3.763322 7.474731 7.453069 9.523554 9.516702 9.158261 9.124893 10.051963 10.029091 1.800691 1.782234 0.000000 8.854996 2.122170 7.548463 6.378873 4.999615 7.560677 8.866080 4.031579 8.089206 9.439742 2.679072 7.393642 9.722459 8.411524 10.705810 7.734343 10.952845 8.230132 11.399906 3.395955 1.104758 7.661448 6.455275 6.791290 5.275806 4.787202 4.096219 4.696481 3.189601 2.307663 7.264480 9.539120 9.039277 11.259575 7.873124 11.670717 8.723777 12.408887 3.817657 3.641187 4.228863 0.000000 9.858697 2.121847 8.517377 7.175781 5.919963 8.781464 9.705818 4.629793 9.330334 10.291501 3.405603 8.778298 10.425980 9.811364 11.451751 9.278491 11.567856 9.774635 12.040039 2.667162 1.105088 8.617638 7.238098 7.343376 6.173316 5.990706 4.661807 4.933950 3.832104 3.578045 8.599984 10.211172 10.414933 12.013106 9.490263 12.203404 10.340277 12.990718 3.135494 2.387727 3.647364 1.787696 0.000000 9.698214 2.182126 7.878558 6.721252 5.294073 8.144354 9.186453 4.292484 8.915664 9.971084 2.800876 7.927850 9.816356 9.412770 11.202738 8.470643 11.059147 9.193319 11.697715 2.789507 1.121193 7.770540 7.038827 6.914561 5.247557 5.364789 4.719626 4.629959 2.718993 2.961283 7.562655 9.450471 10.163503 11.883445 8.547863 11.637668 9.788986 12.700319 2.685299 3.077045 3.822781 1.800390 1.799055 0.000000 C19H23NS 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 0 274.2749999999998 AuxInfo=1/0/N:20,21,16,17,18,19,5,8,4,12,13,14,15,11,3,6,7,9,10,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:44SNCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s1s6;s1s7;s2s8;s6;s7;s9;s10;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3658420 0.1464361 0.1186801 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= 15576 NPrTT= 77537 LenC2= 13253 LenP2D= 41100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.90D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 253 253 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1189.05312617619 -1189.15726259566 -0.104136419471 -1189.41724291926 -0.259980323598 -1189.41391635435 0.003326564910 -1189.44374259866 -0.029826244308 -1189.44616390676 -0.002421308106 -1189.44626077084 -0.000096864079 -1189.44629129454 -0.000030523700 -1189.44629441384 -0.000003119291 -1189.44614479986 0.000149613971 -1189.44614548318 -0.000000683317 -1189.44614535713 0.000000126054 -1189.44614557754 -0.000000220416 -1189.44614558644 -0.000000008897 -1189.44614558703 -0.000000000593 -1189.44614558712 -0.000000000084 -1189.44614558717 -0.000000000059 -1189.44614559 17 1.184083176555e+03 -6.183022446574e+03 2.109131516291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135326. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.12D+02 8.96D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 6.72D+01 2.03D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.80D-01 6.51D-02. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.06D-04 9.21D-04. 73 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.21D-08 1.11D-05. 8 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.83D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.47D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.440 36.553 262.102 25.719 -8.372 188.825 324.789 69.773 466.370 80.934 -31.324 410.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4264.100S 2018-02-14T13:14:50.000+01:00 -88.09563 -13.98185 -9.93959 -9.93923 -9.92077 -9.92065 -9.91861 -9.91181 -9.91154 -9.91036 -9.91007 -9.90971 -9.90897 -9.90892 -9.90793 -9.90775 -9.90408 -9.90317 -9.89236 -9.88790 -9.88389 -7.69720 -5.72018 -5.71534 -5.70662 -0.82734 -0.80580 -0.77989 -0.73732 -0.72634 -0.70327 -0.68193 -0.67661 -0.65834 -0.63508 -0.62909 -0.60662 -0.56845 -0.55131 -0.54788 -0.54148 -0.52358 -0.50598 -0.49566 -0.46956 -0.45008 -0.42566 -0.41938 -0.41595 -0.40972 -0.40740 -0.39956 -0.39823 -0.39068 -0.37887 -0.37339 -0.37157 -0.36671 -0.34772 -0.34162 -0.33850 -0.33440 -0.32670 -0.32506 -0.31896 -0.31642 -0.31132 -0.30834 -0.30183 -0.28806 -0.28786 -0.28622 -0.27833 -0.27399 -0.25916 -0.23178 -0.22318 -0.22250 -0.18365 -0.15311 -0.04551 -0.04233 -0.03626 -0.03515 0.00711 0.03575 0.07782 0.08493 0.09045 0.09425 0.09525 0.10202 0.10998 0.11434 0.11656 0.12307 0.12933 0.13237 0.13418 0.13614 0.13715 0.14490 0.15053 0.15227 0.15806 0.16285 0.16509 0.17054 0.17723 0.18207 0.18590 0.19239 0.19745 0.20231 0.21028 0.21473 0.21752 0.22509 0.22928 0.23288 0.23736 0.24485 0.25144 0.25368 0.25856 0.26665 0.27055 0.27275 0.28238 0.28452 0.29067 0.29096 0.30347 0.30746 0.31576 0.32060 0.32990 0.33273 0.33502 0.33924 0.34520 0.35233 0.35607 0.36024 0.36472 0.36591 0.37018 0.37579 0.37815 0.37980 0.38152 0.38713 0.38974 0.39805 0.40197 0.41020 0.41350 0.42219 0.43142 0.43328 0.44151 0.45420 0.46300 0.47311 0.47649 0.48482 0.49031 0.50339 0.51026 0.51502 0.51733 0.52276 0.53157 0.55217 0.56293 0.57652 0.58444 0.59139 0.60400 0.61539 0.62040 0.63305 0.63860 0.66052 0.68287 0.69265 0.69440 0.72657 0.73184 0.74096 0.74990 0.75918 0.79727 0.82741 0.84038 0.84994 0.86902 0.88930 0.89578 0.91195 0.92015 0.92562 0.92874 0.93958 0.94482 0.96382 0.98984 0.99647 1.00171 1.00996 1.02137 1.03581 1.03998 1.05579 1.07910 1.08658 1.10580 1.11256 1.12806 1.12825 1.13727 1.15250 1.16438 1.18193 1.18784 1.21821 1.21994 1.22165 1.23543 1.26750 1.28936 1.30436 1.31955 1.35404 1.39715 1.44898 1.47796 1.51576 1.57108 5.14072 5.17931 5.27675 7.55521 22.29850 22.38819 22.50796 22.53396 22.55494 22.56648 22.56754 22.58202 22.60001 22.62094 22.66013 22.67703 22.67992 22.68649 22.69095 22.70335 22.72962 22.78453 22.79387 31.53884 191.82907 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 44 S N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.171927 -0.076828 -0.451996 -0.392530 -0.353222 0.607820 0.622020 -0.393295 -0.372305 -0.371915 -0.360161 -0.428617 -0.441751 -0.277807 -0.279160 -0.246099 -0.242380 -0.239397 -0.239832 -0.624392 -0.616314 0.215110 0.235709 0.210643 0.174846 0.218592 0.218329 0.199293 0.171136 0.211991 0.237456 0.237059 0.247946 0.247637 0.228448 0.227941 0.230429 0.230338 0.182033 0.219027 0.232525 0.225937 0.220365 0.183446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C C C C C C C C C C C C 0.171927 -0.076828 -0.236886 0.053822 0.040215 0.607820 0.622020 0.024327 -0.372305 -0.371915 0.022967 -0.191161 -0.204692 -0.029861 -0.031524 -0.017651 -0.014439 -0.008967 -0.009494 0.009194 0.013433 0.00000 3.21517247e-01 -1.05582170e-01 8.13012740e-01 2.22439909e+02 3.65531068e+01 2.62101501e+02 2.57185011e+01 -8.37225952e+00 1.88824507e+02 -9.5958 -3.4649 -0.0011 0.0001 0.0009 5.5043 19.7170 24.7402 36.3564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4105 24.5990 36.2040 51.5287 66.6001 89.7394 102.9545 121.0376 129.6891 150.6757 163.3702 189.9439 225.2319 230.3900 249.1925 256.9671 286.0418 321.9908 336.4412 351.2619 368.8482 380.3193 423.8232 439.2121 441.5888 447.5574 476.4987 505.4030 525.2537 573.0602 601.8953 638.3280 663.6109 672.5753 730.1242 737.3105 744.3169 757.0906 759.2816 772.3243 811.7308 820.2387 853.9207 867.5800 871.2881 922.3223 941.1207 945.3431 975.8216 981.9975 982.6400 1014.1470 1021.7519 1030.7370 1032.5338 1040.1322 1052.4708 1055.4496 1062.3913 1078.9267 1085.3897 1095.0733 1112.6401 1118.0277 1137.6892 1150.9034 1171.9116 1172.6884 1195.9155 1203.4284 1210.4188 1223.0733 1245.4179 1251.7773 1264.5950 1274.5147 1283.8094 1296.1870 1297.5889 1317.4660 1333.4555 1350.6272 1373.3631 1378.4625 1383.8653 1418.3790 1427.0411 1431.5024 1441.3219 1456.9708 1458.7283 1461.7453 1463.2237 1466.2973 1469.0323 1474.5413 1478.2163 1483.4071 1488.9936 1575.2904 1585.4579 1592.4553 1605.1027 2809.5463 2835.1518 2852.7430 2951.0634 2975.1082 2979.3747 2987.4697 3002.9470 3009.4553 3015.8051 3028.4118 3039.0195 3054.5892 3075.2662 3086.2917 3117.3633 3119.3871 3132.5245 3132.9174 3146.1666 3146.5997 3164.5041 3164.9053 2.9184 3.4892 4.9736 5.1375 3.1856 1.7694 3.7956 3.0508 2.6534 3.4976 3.6916 3.7589 1.6054 1.2433 1.8465 3.9178 3.2549 5.2747 2.3879 4.9427 3.1507 3.6506 9.0272 5.0571 2.9244 2.9233 3.3019 3.8392 4.0938 3.2538 4.4715 5.2470 6.0071 6.0570 1.9816 2.1137 1.9931 1.2523 1.3599 1.7969 4.4343 2.0048 2.9224 1.3918 1.5870 1.4446 1.4567 1.4024 3.0511 1.3291 1.3977 2.6894 6.0596 3.1294 1.5363 2.4458 3.1933 3.4840 2.4129 1.9518 1.8888 1.4595 1.6402 1.4322 1.5129 1.6244 1.0618 1.0630 2.2338 1.8111 1.7558 1.4918 1.4356 1.5441 2.2525 1.4108 1.0831 1.2815 1.2606 1.3331 1.7803 1.5548 1.4220 8.9975 4.1806 1.1431 2.1887 2.2162 1.1588 1.8321 1.1311 1.0701 1.1877 2.3210 1.0752 1.0740 1.0595 1.0739 1.0785 6.1251 6.8248 6.5345 6.7732 1.0700 1.0580 1.0580 1.0623 1.0606 1.0622 1.0841 1.0847 1.0938 1.0712 1.0713 1.1024 1.1037 1.1010 1.1002 1.0876 1.0872 1.0876 1.0877 1.0939 1.0940 1.1008 1.1008 0.0006 0.0012 0.0038 0.0080 0.0083 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