Gaussian 09 GINC-KIMIK2029 CBGUSER 000264897 EM64L-G09RevD.01 5-Mar-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 250.19069999999988 0 1 AuxInfo=1/0/N:14,15,20,18,17,13,12,11,10,9,16,8,7,5,6,19,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:39O1NNN2C3C3C3CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;;s6;s5;s7;s7;s9s11;s8;s8;s4s8;s10;s12s17;s1s2s3;s3;s8;s9;s10;s11;s2;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32184.inp" -scrdir="/scratch/" chk=000264897.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 000264897 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 5 5 5 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 20 20 20 19 6 19 25 4 19 20 16 6 7 10 9 11 12 14 15 16 21 13 22 17 23 13 24 18 26 27 28 29 30 31 32 33 34 18 35 36 37 38 39 1.2207 1.4291 1.4056 1.0324 1.363 1.4409 1.4868 1.2997 1.4504 1.4197 1.4302 1.3815 1.4301 1.4329 1.5323 1.5323 1.52 1.1214 1.4192 1.096 1.3727 1.092 1.3719 1.0875 1.3716 1.0892 1.0907 1.0954 1.0961 1.0966 1.0966 1.0954 1.096 1.0939 1.4243 1.0883 1.089 1.1101 1.1017 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 4 4 19 3 6 6 7 2 2 5 5 5 11 14 14 14 15 15 16 6 6 13 5 5 17 7 7 13 7 7 18 9 9 11 8 8 8 28 28 29 8 8 8 31 31 32 4 4 8 10 10 18 12 12 17 1 1 2 3 3 3 37 37 38 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 25 25 19 20 20 16 7 10 10 5 9 9 11 12 12 15 16 21 16 21 21 13 22 22 17 23 23 13 24 24 18 26 26 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 18 35 35 17 36 36 2 3 3 37 38 39 38 39 39 124.8752 116.6203 118.5045 118.8216 123.481 117.6974 122.4306 118.0532 123.3367 118.6101 116.9444 122.5088 120.5468 120.1036 119.2512 120.6453 111.6702 109.1063 108.5313 109.1046 108.5316 109.8812 120.1604 121.2127 118.627 121.0386 119.1711 119.7903 120.1612 118.8096 121.0291 120.703 118.4115 120.8855 120.9749 118.1608 120.8643 112.1556 111.0196 111.2623 107.2194 107.5274 107.4226 111.2613 112.1555 111.02 107.527 107.4234 107.2198 117.192 127.6592 115.1488 120.2442 120.8915 118.8643 120.1528 121.0056 118.8415 125.1419 118.3056 116.5525 109.8111 110.8916 110.8874 107.6973 107.6908 109.7555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 25 25 6 6 25 25 19 20 4 4 20 20 4 4 4 19 19 19 3 3 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 5 5 12 12 5 5 11 11 15 15 15 16 16 16 21 21 21 14 14 14 16 16 16 21 21 21 14 14 15 15 21 21 6 6 22 22 5 5 23 23 7 7 24 24 7 7 26 26 10 10 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 6 6 6 6 19 19 19 19 4 4 19 19 19 19 20 20 20 20 20 20 16 16 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 18 5 9 5 9 1 3 1 3 16 16 1 2 1 2 37 38 39 37 38 39 8 34 2 9 2 9 11 12 11 12 17 23 17 23 13 22 13 22 13 24 13 24 18 26 18 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 34 4 34 4 34 11 27 11 27 18 35 18 35 9 27 9 27 17 36 17 36 12 36 12 36 -179.8493 0.169 0.0664 -179.9153 -0.0601 179.9418 -179.9744 0.0275 179.946 0.0068 179.9953 -0.0064 -0.0619 179.9363 -179.8841 61.2114 -60.9903 0.176 -118.7285 119.0698 179.9875 -0.0122 -179.9729 0.0092 0.0306 -179.9873 -0.0016 -179.9985 179.995 -0.0019 179.9982 0.0002 0.0018 -179.9963 179.9712 -0.0369 -0.0098 179.9821 -0.0053 179.996 179.9916 -0.0071 0.0006 179.9988 -179.9964 0.0019 58.5147 -61.4114 179.0035 -62.173 177.9008 58.3158 178.1115 58.1854 -61.3997 -179.0264 -58.5388 61.388 -58.3376 62.1499 -177.9233 61.377 -178.1354 -58.2087 -118.9106 61.0891 118.8435 -61.1567 -0.0332 179.9665 0.0027 -179.9948 -179.9894 0.0132 -0.0003 -179.9996 179.9977 -0.0016 0.0049 -179.9977 -179.9964 0.001 0.0009 179.9994 -179.9973 0.0012 -0.0011 -179.9996 179.9983 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10778 LenP2D= 33938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00333 0.00370 0.00556 0.00941 0.01091 0.01195 0.01241 0.01480 0.01596 0.01655 0.01674 0.01710 0.01725 0.01869 0.01936 0.01967 0.02008 0.02059 0.02094 0.02104 0.02130 0.02177 0.02242 0.02277 0.02398 0.04030 0.04635 0.04781 0.05235 0.05468 0.05496 0.05577 0.05583 0.05799 0.07117 0.07623 0.13027 0.15412 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16055 0.16111 0.16191 0.16644 0.17756 0.21669 0.22037 0.22098 0.22324 0.22558 0.23259 0.24098 0.24661 0.24881 0.24964 0.25026 0.25246 0.27189 0.29140 0.29244 0.30387 0.31532 0.32524 0.33153 0.33474 0.33494 0.33925 0.34058 0.34080 0.34116 0.34128 0.34173 0.34205 0.34373 0.34602 0.34742 0.34904 0.34959 0.35006 0.35158 0.36055 0.37018 0.37719 0.38723 0.39550 0.40039 0.41322 0.41812 0.42227 0.43200 0.44907 0.47376 0.48432 0.48649 0.49611 0.50043 0.56368 0.67621 0.88215 RFO step: Lambda=-7.50822358D-08. 1 2 3 0.00139466 0.00000133 0.00000000 0.00000085 0.00000036 0.00000036 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 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 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 2.39192 2.67244 2.61689 1.94315 2.62822 2.71395 2.77056 2.47775 2.74525 2.74102 2.71376 2.65575 2.70846 2.71134 2.93382 2.93424 2.86056 2.09172 2.69289 2.06266 2.64133 2.07166 2.63602 2.07090 2.63671 2.07239 2.07029 2.09177 2.08905 2.08702 2.08704 2.09183 2.08911 2.08815 2.70074 2.07031 2.07002 2.07874 2.09240 2.09238 2.23930 2.09085 1.95304 2.03819 2.15787 2.08713 2.10961 2.06622 2.15483 2.06214 2.05082 2.13446 2.09791 2.09318 2.07960 2.11041 1.93557 1.92561 1.90057 1.92528 1.89950 1.87597 2.09927 2.07773 2.10619 2.11770 2.11111 2.05437 2.09433 2.07817 2.11069 2.11704 2.06522 2.10092 2.11547 2.07005 2.09767 1.93653 1.92624 1.94201 1.87987 1.88717 1.89007 1.94159 1.93752 1.92601 1.88704 1.88995 1.87976 2.09993 2.14924 2.03402 2.10088 2.09236 2.08994 2.08900 2.10240 2.09178 2.22310 2.10317 1.95692 1.86742 1.93687 1.93763 1.90941 1.90879 1.90323 3.13069 -0.01098 -0.01190 3.12962 -0.00184 3.14048 3.14068 -0.00018 3.14009 -0.00056 3.13891 -0.00335 -0.00358 3.13734 3.13825 1.05632 -1.06333 -0.00238 -2.08431 2.07923 -3.13966 -0.00057 3.13981 -0.00172 -0.00253 3.13913 0.00051 3.14136 -3.14038 0.00047 -3.14112 -0.00050 -0.00027 3.14035 -3.13978 0.00225 0.00174 -3.13942 0.00068 -3.14158 -3.14015 0.00077 -0.00027 -3.14135 3.14058 -0.00051 1.07928 -1.00314 -3.10190 -1.05923 3.14153 1.04277 -3.11420 1.08656 -1.01220 3.10541 -1.07554 1.00723 -1.03907 1.06316 -3.13725 1.01507 3.11730 -1.08311 -2.08466 1.05927 2.05398 -1.08527 -0.01461 3.12933 -0.00052 3.14107 3.14063 -0.00097 -0.00014 3.14129 -3.14080 0.00063 -0.00070 3.14090 3.14157 -0.00001 -0.00015 -3.14143 3.14093 -0.00035 0.00036 -3.14155 -3.14107 0.00021 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00023 -0.00006 -0.00053 -0.00035 -0.00051 -0.00032 0.00027 0.00021 0.00025 0.00018 -0.00019 -0.00044 -0.00016 -0.00042 0.00035 0.00050 0.00016 0.00031 -0.00001 -0.00004 0.00006 0.00002 -0.00006 -0.00004 -0.00012 -0.00011 -0.00058 -0.00057 -0.00057 -0.00056 -0.00055 -0.00055 -0.00061 -0.00061 -0.00060 0.00012 0.00006 0.00008 0.00015 0.00009 0.00011 0.00008 0.00003 0.00005 -0.00243 -0.00215 -0.00251 -0.00223 -0.00238 -0.00210 0.00011 0.00002 -0.00003 -0.00013 0.00001 -0.00006 0.00026 0.00019 -0.00019 -0.00010 -0.00015 -0.00006 -0.00009 -0.00002 -0.00011 -0.00004 0.00012 0.00004 0.00019 0.00012 -0.00006 0.00004 0.00005 -0.00013 0.00018 -0.00008 -0.00003 -0.00002 0.00002 0.00002 0.00006 0.00002 -0.00003 0.00002 -0.00014 -0.00004 0.00013 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00002 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00008 0.00006 -0.00004 -0.00012 0.00016 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-0.00031 -0.00022 -0.00031 -0.00025 -0.00038 -0.00047 -0.00041 -0.00271 -0.00252 -0.00286 -0.00267 -0.00271 -0.00252 0.00011 0.00002 -0.00006 -0.00016 0.00001 -0.00008 0.00030 0.00021 -0.00021 -0.00011 -0.00016 -0.00007 -0.00010 -0.00001 -0.00013 -0.00004 0.00013 0.00005 0.00022 0.00013 2.39186 2.67248 2.61693 1.94302 2.62839 2.71387 2.77052 2.47773 2.74528 2.74105 2.71382 2.65576 2.70843 2.71135 2.93367 2.93420 2.86069 2.09171 2.69289 2.06265 2.64131 2.07167 2.63606 2.07091 2.63670 2.07241 2.07030 2.09183 2.08908 2.08706 2.08708 2.09186 2.08915 2.08819 2.70077 2.07031 2.07004 2.07873 2.09241 2.09240 2.23932 2.09077 1.95309 2.03814 2.15775 2.08729 2.10933 2.06620 2.15487 2.06211 2.05084 2.13444 2.09790 2.09321 2.07961 2.11037 1.93572 1.92560 1.90061 1.92524 1.89942 1.87590 2.09928 2.07775 2.10616 2.11771 2.11110 2.05438 2.09431 2.07819 2.11069 2.11704 2.06522 2.10092 2.11547 2.07006 2.09765 1.93660 1.92628 1.94199 1.87984 1.88712 1.89004 1.94150 1.93756 1.92603 1.88699 1.89001 1.87978 2.09983 2.14930 2.03405 2.10089 2.09241 2.08989 2.08900 2.10242 2.09176 2.22302 2.10324 1.95692 1.86749 1.93692 1.93765 1.90936 1.90870 1.90322 3.12927 -0.01260 -0.01377 3.12755 -0.00131 3.14093 -3.14155 0.00069 3.14058 0.00007 3.13973 -0.00245 -0.00289 3.13810 3.13836 1.05642 -1.06326 -0.00212 -2.08406 2.07944 -3.13912 -0.00024 3.13923 -0.00210 -0.00310 3.13876 0.00080 3.14157 -3.14010 0.00067 -3.14131 -0.00098 -0.00045 3.13988 -3.13939 0.00282 0.00192 -3.13906 0.00068 3.14156 -3.14007 0.00080 -0.00034 -3.14139 3.14043 -0.00063 1.07911 -1.00334 -3.10209 -1.05944 3.14129 1.04255 -3.11435 1.08638 -1.01236 3.10513 -1.07592 1.00692 -1.03929 1.06285 -3.13750 1.01469 3.11683 -1.08352 -2.08738 1.05675 2.05112 -1.08794 -0.01731 3.12681 -0.00040 3.14109 3.14057 -0.00113 -0.00013 3.14121 -3.14050 0.00084 -0.00091 3.14079 3.14141 -0.00008 -0.00025 -3.14144 3.14080 -0.00040 0.00049 -3.14150 -3.14086 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.007418 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275577e-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 1 2 2 2 3 3 3 4 5 5 5 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 20 20 20 19 6 19 25 4 19 20 16 6 7 10 9 11 12 14 15 16 21 13 22 17 23 13 24 18 26 27 28 29 30 31 32 33 34 18 35 36 37 38 39 1.2658 1.4142 1.3848 1.0283 1.3908 1.4362 1.4661 1.3112 1.4527 1.4505 1.4361 1.4054 1.4333 1.4348 1.5525 1.5527 1.5137 1.1069 1.425 1.0915 1.3977 1.0963 1.3949 1.0959 1.3953 1.0967 1.0955 1.1069 1.1055 1.1044 1.1044 1.1069 1.1055 1.105 1.4292 1.0956 1.0954 1.1 1.1073 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 4 4 19 3 6 6 7 2 2 5 5 5 11 14 14 14 15 15 16 6 6 13 5 5 17 7 7 13 7 7 18 9 9 11 8 8 8 28 28 29 8 8 8 31 31 32 4 4 8 10 10 18 12 12 17 1 1 2 3 3 3 37 37 38 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 25 25 19 20 20 16 7 10 10 5 9 9 11 12 12 15 16 21 16 21 21 13 22 22 17 23 23 13 24 24 18 26 26 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 18 35 35 17 36 36 2 3 3 37 38 39 38 39 39 128.3022 119.797 111.9008 116.7794 123.6369 119.5837 120.8719 118.3854 123.4624 118.1521 117.503 122.2954 120.2016 119.9303 119.1523 120.9174 110.8999 110.3291 108.8946 110.3106 108.8331 107.4853 120.279 119.0451 120.6759 121.3351 120.9579 117.7069 119.9961 119.0701 120.9338 121.2975 118.3287 120.3738 121.2075 118.6049 120.1875 110.9549 110.3655 111.2688 107.7086 108.1267 108.2932 111.2447 111.0116 110.3524 108.1195 108.2864 107.7024 120.3171 123.1422 116.5405 120.3718 119.8832 119.745 119.691 120.4589 119.8501 127.3743 120.5026 112.1231 106.9951 110.9743 111.0179 109.4014 109.3657 109.0473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 25 25 6 6 25 25 19 20 4 4 20 20 4 4 4 19 19 19 3 3 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 5 5 12 12 5 5 11 11 15 15 15 16 16 16 21 21 21 14 14 14 16 16 16 21 21 21 14 14 15 15 21 21 6 6 22 22 5 5 23 23 7 7 24 24 7 7 26 26 10 10 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 6 6 6 6 19 19 19 19 4 4 19 19 19 19 20 20 20 20 20 20 16 16 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 5 9 5 9 1 3 1 3 16 16 1 2 1 2 37 38 39 37 38 39 8 34 2 9 2 9 11 12 11 12 17 23 17 23 13 22 13 22 13 24 13 24 18 26 18 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 34 4 34 4 34 11 27 11 27 18 35 18 35 9 27 9 27 17 36 17 36 12 36 12 179.3752 -0.6289 -0.6816 179.3143 -0.1055 179.9364 -180.0523 -0.0105 179.914 -0.0321 179.8464 -0.1922 -0.2051 179.7563 179.8084 60.5225 -60.9244 -0.1364 -119.4222 119.1309 -179.8894 -0.0327 179.8977 -0.0984 -0.1448 179.8592 0.0293 179.9867 -179.9305 0.0269 -179.9732 -0.0287 -0.0156 179.9289 -179.8963 0.1289 0.0995 -179.8753 0.0391 180.0006 -179.9175 0.044 -0.0152 -179.9862 179.9417 -0.0293 61.8384 -57.4756 -177.7257 -60.6896 179.9964 59.7463 -178.4306 62.2554 -57.9947 177.9271 -61.624 57.7101 -59.5342 60.9147 -179.7512 58.1594 178.6083 -62.0576 -119.4425 60.6917 117.6844 -62.1815 -0.8369 179.2972 -0.0296 179.97 179.9447 -0.0557 -0.008 179.9826 -179.9543 0.0364 -0.0404 179.9601 179.9989 -0.0007 -0.0086 -179.9906 179.9618 -0.0202 0.0204 -179.9975 -179.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85928 0.96613 0.84034 1.29191 1.06741 1.06654 0.42720 0.22436 0.39528 1.15908 0.83120 0.81507 0.75874 0.95981 0.99143 1.17574 0.15020 0.18606 0.47824 1.15921 0.83104 0.82405 0.72596 0.95339 0.89968 1.20478 0.14224 0.03530 0.42651 1.15978 0.83028 0.89306 0.72957 1.10005 0.93195 0.88128 0.12751 0.05094 0.28751 1.17427 0.81377 0.74815 0.47789 0.92322 0.90919 0.80216 -0.14113 -0.06137 0.21853 1.17436 0.81392 0.76349 0.30939 0.80397 0.96170 0.81545 -0.07664 -0.11344 0.20485 1.17433 0.81380 0.75702 0.42944 0.91841 0.93072 0.77246 -0.36624 -0.05926 0.20105 1.17432 0.81412 0.72702 0.56519 0.90866 0.85618 0.85875 0.09431 0.09158 0.01410 1.17429 0.81406 0.74806 0.55879 0.92866 0.94697 0.77344 0.02219 0.15323 0.23947 1.17432 0.81400 0.75057 0.51543 0.93447 0.92401 0.77868 0.15603 0.01814 0.25707 1.17432 0.81402 0.75086 0.53215 0.94113 0.91845 0.78035 0.19629 0.11189 0.25398 1.17436 0.81398 0.75446 0.53607 0.94253 0.92598 0.75904 0.19141 0.08575 0.24506 1.17437 0.81407 0.75295 0.53518 0.92424 0.94728 0.75270 0.00268 0.09745 0.24347 1.17424 0.81432 0.72767 0.68049 0.90669 0.92342 0.88817 0.19446 0.22870 0.16493 1.17424 0.81432 0.72768 0.68045 0.91100 0.91894 0.88834 0.20282 0.22087 0.16434 1.17437 0.81420 0.76495 0.47679 0.88793 0.92379 0.78104 0.12686 0.06583 0.25381 1.17437 0.81410 0.75251 0.53120 0.91866 0.94398 0.76259 0.01956 0.13192 0.23931 1.17437 0.81413 0.75406 0.51667 0.91822 0.94514 0.76286 0.02284 0.09074 0.24389 1.17442 0.81436 0.79287 0.11446 0.84818 0.87218 0.79575 0.05009 0.08612 0.14833 1.17422 0.81439 0.73078 0.71825 0.88473 0.86277 0.94864 0.15733 0.17138 0.19754 0.50883 0.27383 0.50332 0.19045 0.52436 0.27741 0.51995 0.24056 0.48235 0.17105 0.51927 0.23827 0.51871 0.25269 0.51444 0.27866 0.51445 0.26124 0.51386 0.25349 0.51387 0.25348 0.51444 0.27867 0.51445 0.26126 0.51632 0.25394 0.51951 0.24939 0.51923 0.24960 0.49665 0.21235 0.51123 0.25351 0.51124 0.25359 -3.2219 -2.1760 -0.0538 3.8882 -93.1517 -114.9112 -124.3948 -2.9068 -1.4689 0.9112 17.6675 -4.0920 -13.5756 -2.9068 -1.4689 0.9112 25.7881 -18.3557 0.3178 18.7097 20.0279 0.0646 0.0525 10.6035 -4.8049 1.2457 -7007.3224 -2502.6240 -336.3012 -180.7972 90.2892 -117.4289 -75.0795 145.9342 -98.3265 -1546.3447 -1429.8669 -515.8880 -4.8213 35.1894 -31.9908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:14,15,20,18,17,13,12,11,10,9,16,8,7,5,6,19,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:39O1NNN2C3C3C3CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;;s6;s5;s7;s7;s9s11;s8;s8;s4s8;s10;s12s17;s1s2s3;s3;s8;s9;s10;s11;s2;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376502 0.000000 2.347351 2.340547 0.000000 3.571777 2.584633 1.390791 0.000000 4.459790 2.451084 4.752496 4.618726 0.000000 3.031444 1.414193 3.715760 3.966442 1.452726 0.000000 5.457468 3.770579 6.108746 6.061694 1.450487 2.493554 0.000000 6.019761 4.774093 3.745728 2.452419 6.217940 6.005821 7.636806 0.000000 2.934569 2.469557 4.431113 5.019205 2.477798 1.405361 2.849910 7.238341 0.000000 5.227760 2.898173 4.856201 4.305817 1.436060 2.544269 2.476237 5.376283 3.812112 0.000000 5.376641 4.270278 6.552111 6.789571 2.496530 2.856456 1.433254 8.640376 2.456906 3.791437 0.000000 6.822529 4.939002 7.229758 6.970647 2.487985 3.804243 1.434777 8.202581 4.284654 2.826999 2.495188 0.000000 4.298226 3.765226 5.844237 6.348567 2.854766 2.454639 2.449298 8.459648 1.425018 4.289716 1.394921 3.764716 0.000000 6.940278 5.807209 4.683254 3.520146 7.205987 7.018816 8.595407 1.552508 8.228825 6.331101 9.609654 9.107474 9.440286 0.000000 6.924583 5.780423 4.672209 3.507424 7.165324 6.988430 8.555017 1.552734 8.205067 6.279997 9.576024 9.060608 9.413810 2.557574 0.000000 4.689268 3.892479 2.350506 1.311169 5.810514 5.261418 7.260915 1.513745 6.329977 5.302294 8.062216 8.067853 7.657556 2.516865 2.516769 0.000000 6.614934 4.295757 6.196575 5.512446 2.470550 3.817446 2.848571 6.171782 4.947794 1.397732 4.281824 2.442294 5.124454 7.030617 6.973412 6.368471 0.000000 7.316086 5.155331 7.276133 6.753679 2.867154 4.319132 2.466850 7.583792 5.143985 2.452791 3.775214 1.395289 4.916073 8.433094 8.379270 7.699417 1.429168 0.000000 1.265751 1.384796 1.436160 2.407642 3.782214 2.518975 5.005280 4.854969 3.025086 4.269545 5.258889 6.256367 4.447817 5.831461 5.813145 3.625439 5.666557 6.536602 0.000000 2.808505 3.705781 1.466115 2.518487 6.152782 5.003249 7.461897 4.390748 5.477959 6.321155 7.766464 8.639718 6.900931 5.132145 5.130311 2.877276 7.662154 8.734602 2.508201 0.000000 5.979902 4.344753 3.899977 2.509386 5.416387 5.420236 6.791582 1.106888 6.741197 4.434298 7.891682 7.242993 7.859330 2.179093 2.178491 2.126852 5.123529 6.545954 4.738379 4.854529 0.000000 2.193259 2.701658 4.144535 5.008538 3.462810 2.157758 3.941422 7.378868 1.091514 4.696722 3.443822 5.376166 2.192984 8.347545 8.330693 6.288409 5.921023 6.210480 2.714982 4.948899 7.035979 0.000000 4.965100 2.597447 4.132462 3.372464 2.209927 2.814172 3.482774 4.280318 4.208473 1.096276 4.698118 3.922499 4.969684 5.265530 5.210802 4.268392 2.140178 3.431184 3.843880 5.587928 3.345566 4.915443 0.000000 6.388778 5.366091 7.644445 7.878767 3.484056 3.952326 2.186655 9.683802 3.454297 4.660920 1.095873 2.716667 2.172175 10.638948 10.604662 9.145503 4.907987 4.107879 6.337852 8.842779 8.900246 4.355039 5.640863 0.000000 3.205633 1.028270 2.339666 1.993750 2.626126 2.121915 4.067951 3.884463 3.389480 2.517003 4.849034 5.016391 4.575223 4.947876 4.918836 3.221553 3.863617 4.947605 2.009295 3.805332 3.356179 3.723314 1.870115 5.927284 0.000000 7.628962 5.903125 8.223860 8.031836 3.473775 4.671576 2.180496 9.299202 4.905650 3.923625 2.704525 1.096663 4.093473 10.192569 10.146686 9.149174 3.442281 2.167238 7.174977 9.607988 8.336665 5.980021 5.019159 2.462967 6.061025 0.000000 4.698233 4.639863 6.535237 7.191760 3.950149 3.434870 3.446234 9.397707 2.173888 5.385257 2.163999 4.655621 1.095549 10.368020 10.345528 8.502029 6.195077 5.892936 5.103279 7.444534 8.853764 2.506508 6.048907 2.509138 5.526007 4.799628 0.000000 7.229694 6.424781 4.939416 3.970539 8.055591 7.719245 9.471526 2.205616 8.847631 7.278773 10.408705 10.070229 10.125509 1.106919 2.831753 2.787262 8.058176 9.457195 6.225649 5.068794 3.106603 8.845066 6.206164 11.461317 5.652920 11.157961 11.001013 0.000000 7.916086 6.587534 5.677602 4.429321 7.720013 7.712451 9.058964 2.197024 8.989303 6.689767 10.173113 9.414972 10.131823 1.105480 2.787015 3.478229 7.191799 8.597735 6.761073 6.201785 2.535814 9.200993 5.647371 11.166219 5.658047 10.488333 11.103980 1.786556 0.000000 6.656720 5.518019 4.558257 3.494401 6.857974 6.665164 8.209150 2.207691 7.836465 6.052624 9.186046 8.739435 9.014603 1.104402 3.525913 2.783437 6.772382 8.122609 5.578762 5.082365 2.521268 7.965573 5.051157 10.199423 4.714627 9.803312 9.925679 1.790433 1.791150 0.000000 6.626533 5.468624 4.536520 3.470722 6.784781 6.609648 8.136915 2.207596 7.792755 5.961526 9.125636 8.656511 8.966446 3.525748 1.104415 2.781247 6.671750 8.028037 5.544080 5.076226 2.521207 7.933904 4.953722 10.138160 4.661646 9.722387 9.884585 3.852736 3.799170 4.383750 0.000000 7.217518 6.402485 4.931848 3.961647 8.020043 7.693269 9.435632 2.206556 8.827665 7.234329 10.378966 10.027958 10.102729 2.830933 1.106949 2.789787 8.007549 9.408647 6.211099 5.070381 3.106744 8.831786 6.159622 11.430711 5.629057 11.116193 10.982012 2.655331 3.158620 3.853326 1.790386 0.000000 7.901068 6.561846 5.667680 4.418178 7.679121 7.682318 9.017519 2.197080 8.965205 6.638271 10.138380 9.366251 10.104526 2.788749 1.105512 3.478103 7.132452 8.541439 6.743854 6.200286 2.533602 9.183704 5.593381 11.130472 5.630473 10.440303 11.080452 3.163486 2.561089 3.799592 1.791110 1.786535 0.000000 4.930364 4.635185 2.642614 2.127068 6.744827 6.043643 8.188690 2.237694 6.977075 6.345211 8.889023 9.071612 8.357178 2.859043 2.870302 1.105003 7.451926 8.764425 4.064827 2.554599 3.107239 6.779722 5.335790 9.982151 4.120750 10.141936 9.123451 2.681818 3.876685 3.199857 3.214293 2.697199 3.885938 0.000000 7.314741 4.943729 6.572166 5.684858 3.460537 4.704452 3.944122 5.889729 5.925994 2.163282 5.377372 3.431609 6.195580 6.664075 6.600335 6.345315 1.095558 2.190073 6.260545 8.016712 4.793135 6.849948 2.453375 5.985413 4.319924 4.344813 7.273557 7.733098 6.665781 6.478301 6.367472 7.676774 6.598561 7.449418 0.000000 8.408502 6.224705 8.295207 7.690044 3.962511 5.414538 3.460900 8.301111 6.212613 3.440432 4.660306 2.167098 5.889821 9.089524 9.032840 8.558444 2.191087 1.095408 7.608641 9.759026 7.226294 7.286787 4.323273 4.807254 5.956929 2.505089 6.816067 10.147512 9.140348 8.797759 8.698927 10.095768 9.080376 9.642985 2.517940 0.000000 2.270368 3.869766 2.074203 3.380418 6.286431 4.985036 7.478342 5.447175 5.171718 6.691549 7.577401 8.756562 6.559377 6.192251 6.186493 3.935782 8.075182 9.021660 2.504421 1.100020 5.828550 4.459172 6.100820 8.617187 4.240610 9.656289 6.958299 6.138021 7.265724 6.065450 6.052419 6.135592 7.260659 3.652795 8.554160 10.083191 0.000000 3.567581 4.341380 2.130178 2.857170 6.735759 5.652589 8.064973 4.340779 6.174681 6.805960 8.418507 9.198844 7.586337 5.204940 4.745281 2.906315 8.105990 9.225855 3.241898 1.107251 4.931543 5.668594 6.014829 9.494316 4.333739 10.182792 8.139722 5.034563 6.226889 5.384590 4.596015 4.542125 5.848010 2.382050 8.388121 10.224815 1.801457 0.000000 3.562826 4.343117 2.130712 2.860402 6.742364 5.653379 8.069678 4.347894 6.168914 6.819454 8.417786 9.207282 7.580919 4.753248 5.219469 2.912365 8.122052 9.239159 3.240595 1.107242 4.932285 5.657725 6.031574 9.493211 4.337949 10.189917 8.130676 4.552745 5.856042 4.600606 5.394809 5.058401 6.241309 2.390286 8.407969 10.239774 1.801051 1.803383 0.000000 0.4815822 0.1893556 0.1402477 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10844 LenP2D= 34174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.01D-04 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -859.007482228617 -858.887870260580 0.119611968037 -859.299860013084 -0.411989752504 -859.366612275342 -0.066752262258 -859.431645177434 -0.065032902092 -859.436938299382 -0.005293121948 -859.437418138936 -0.000479839555 -859.437499412901 -0.000081273965 -859.437511962708 -0.000012549807 -859.437550769639 -0.000038806931 -859.437550510638 0.000000259001 -859.437551053516 -0.000000542878 -859.437551139990 -0.000000086474 -859.437551167158 -0.000000027168 -859.437551169630 -0.000000002472 -859.437551169717 -0.000000000086 -859.437551169742 -0.000000000026 -859.437551170 17 8.557740248616e+02 -4.893159262216e+03 1.731387455512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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. -1.26758267e+00 -8.56101864e-01 -2.11734895e-02 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 8 7 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 0.019109630 0.060003214 0.004173932 -0.006235261 -0.001563123 0.000063721 0.004191961 0.017939404 0.001334239 0.012314134 -0.004526325 -0.000848405 -0.013925225 0.003854561 0.000880311 -0.019257557 -0.013764071 -0.000399132 0.017079791 0.000577284 -0.000619548 0.005750856 0.001747983 -0.000115140 0.004836731 0.022027317 0.001656821 -0.011602143 0.015209040 0.001766396 0.009741066 -0.012264939 -0.001426311 0.005271468 0.014861762 0.001033635 -0.004860951 0.012260016 0.001188358 -0.000548816 -0.003863687 -0.006047439 -0.000104137 -0.004765648 0.005337763 0.001228688 -0.020949442 -0.001821938 0.006326719 -0.014806051 -0.001469763 -0.004065162 -0.016664549 -0.001248959 -0.015647166 -0.057493045 -0.004137226 0.006543953 0.003497319 -0.000012311 -0.005847091 0.008846188 0.000998060 0.000092182 -0.005908584 -0.000457805 -0.002061287 -0.004838150 -0.000348656 0.005830129 -0.000078450 -0.000226699 -0.005346528 0.012804747 0.001255108 0.004802610 0.000424184 -0.000134689 0.002018583 0.002543176 0.000145220 -0.006410634 0.004107149 0.001678940 -0.001398939 -0.006699217 -0.000078796 0.003063440 0.001896004 -0.004247959 0.003406726 0.001208447 0.004248077 -0.006537635 0.004248796 -0.000447474 -0.001432244 -0.006628584 -0.000901410 -0.002198374 0.008228547 0.000761083 -0.003121910 -0.003840645 -0.000213877 0.003098485 -0.003283383 -0.000394425 0.001046938 -0.009117276 -0.000723967 -0.002496771 -0.002757650 0.001987157 -0.002656260 -0.002472318 -0.002186893 0.060003214 0.010488372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.451226891390 -859.451266090151 -0.000039198761 -859.451216531126 0.000049559025 -859.451215871628 0.000000659499 -859.451217010859 -0.000001139231 -859.451217111297 -0.000000100439 -859.451217155535 -0.000000044237 -859.451217158557 -0.000000003022 -859.451217158603 -0.000000000046 -859.451217158656 -0.000000000053 -859.451217159 10 8.551589801229e+02 -4.893064039122e+03 1.731631137998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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 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 -18.738603 -14.068950 -14.051960 -14.030613 -10.030870 -9.949939 -9.945845 -9.935539 -9.923728 -9.917384 -9.913188 -9.908545 -9.906318 -9.904538 -9.903534 -9.898863 -9.897186 -9.897174 -9.894590 -9.890108 -0.978307 -0.929387 -0.863318 -0.795020 -0.784261 -0.739563 -0.726846 -0.701947 -0.668342 -0.667892 -0.641794 -0.626540 -0.598096 -0.567155 -0.560076 -0.547048 -0.519752 -0.507729 -0.501292 -0.489386 -0.454688 -0.451369 -0.434096 -0.433271 -0.416074 -0.407258 -0.399498 -0.388969 -0.382358 -0.379561 -0.377286 -0.370815 -0.366321 -0.354713 -0.350078 -0.348155 -0.345435 -0.328362 -0.326659 -0.323344 -0.307713 -0.303805 -0.296170 -0.293260 -0.292980 -0.271019 -0.251657 -0.227615 -0.218377 -0.217779 -0.207228 -0.174376 -0.067498 -0.056456 -0.036798 -0.011113 0.026288 0.059050 0.064308 0.070339 0.084797 0.096100 0.101799 0.104596 0.111293 0.113636 0.121965 0.126684 0.128762 0.134002 0.141925 0.143276 0.145659 0.154475 0.157332 0.157901 0.164107 0.171176 0.175967 0.180742 0.187413 0.196408 0.205858 0.208201 0.208986 0.219135 0.221437 0.227900 0.231442 0.240617 0.245414 0.250086 0.258645 0.265589 0.274408 0.280587 0.284580 0.288549 0.294798 0.303233 0.306172 0.313087 0.320294 0.328017 0.334261 0.335516 0.341003 0.344823 0.352182 0.353042 0.362772 0.374011 0.378190 0.383886 0.385027 0.388288 0.390119 0.396580 0.399029 0.407615 0.410194 0.410657 0.422547 0.423288 0.430321 0.433772 0.442127 0.452718 0.453636 0.459576 0.475897 0.493864 0.498579 0.509217 0.523661 0.538456 0.540193 0.564219 0.569388 0.588607 0.592309 0.614702 0.630635 0.644632 0.648367 0.648590 0.651844 0.685393 0.687174 0.708349 0.719558 0.733993 0.779868 0.787859 0.798280 0.820920 0.834622 0.862885 0.874279 0.898848 0.920147 0.934476 0.938364 0.946744 0.958745 0.977804 0.985135 1.007701 1.014939 1.017549 1.028295 1.051590 1.062707 1.063841 1.067771 1.079489 1.091362 1.108474 1.120618 1.129562 1.134204 1.164771 1.169867 1.193707 1.209072 1.218655 1.224890 1.248436 1.287738 1.329256 1.370284 1.381424 1.414847 1.446455 1.488601 1.503614 1.519297 1.716975 22.269890 22.400953 22.443067 22.486775 22.545204 22.574631 22.581726 22.589732 22.608580 22.628489 22.657823 22.667682 22.696446 22.725581 22.772025 22.796466 31.432341 31.511693 31.531139 41.555961 29.117574 22.046342 22.046723 22.043701 15.959027 15.955990 15.954828 15.956851 15.958837 15.953440 15.953787 15.954400 15.955706 15.955573 15.954583 15.955362 15.956683 15.957927 15.954353 15.954029 2.166068 2.328648 2.055340 1.858427 1.599490 1.525166 1.502709 1.610781 1.614064 1.618306 1.682901 1.350620 1.731805 1.557279 1.475834 1.500190 1.599682 1.375835 1.457045 1.304607 1.514033 1.351344 1.230099 1.160042 1.435001 1.162936 1.021431 1.403933 1.286860 1.102776 1.151167 1.459529 1.449940 1.942353 1.006772 1.347729 1.041078 1.371546 1.310560 1.336869 1.287727 1.129240 1.482696 1.472134 1.286919 1.229742 1.877133 1.447193 2.394331 1.190372 1.802509 1.432987 1.568185 1.747710 1.430420 1.747168 2.003188 1.699651 1.561377 1.630946 1.091478 1.420882 1.753647 0.974945 1.204932 1.230348 1.350848 1.438408 1.238862 1.148361 1.524044 1.836965 1.225933 1.208500 1.295914 1.107864 1.106800 1.572106 0.986150 1.066267 1.556108 1.477153 1.480039 1.569013 1.335041 1.245550 1.334350 1.079952 1.254259 1.282600 1.277299 1.223467 1.394754 1.268089 1.455874 1.445783 1.773562 1.833609 1.266445 1.946843 1.366659 2.160946 1.008425 2.194749 1.839010 1.583243 1.445902 1.581612 1.957313 1.518824 1.724801 1.752069 2.063794 1.450238 1.658661 1.429045 1.944600 2.089073 1.706019 2.165867 1.932273 1.548361 2.353539 1.499674 2.508081 2.398291 1.942465 2.074120 1.687976 2.027554 2.013755 2.386215 1.551602 2.468240 3.006959 2.363961 1.985798 2.698886 1.597887 2.264992 2.264641 2.257866 2.635686 2.471344 2.897862 2.153324 2.392007 2.572190 2.221462 2.690404 2.776967 2.713754 1.992697 2.361341 2.601331 2.347964 2.572384 3.081489 2.851419 2.952441 2.804477 2.898305 3.179579 2.951158 2.950677 2.899047 2.881892 2.921451 2.782152 2.748088 2.746514 2.635796 2.530260 2.868258 2.550456 2.726093 2.736226 2.890416 2.571999 2.649953 2.686183 2.700419 2.808055 2.900183 2.595946 3.090654 2.539332 3.001578 2.718086 3.189795 2.962973 3.432648 3.072258 2.912297 2.987176 3.908233 3.820412 5.013977 57.411362 57.396024 57.410674 57.405761 57.393513 57.398926 57.407861 57.401732 57.397058 57.409268 57.381674 57.398405 57.400726 57.400061 57.389768 57.376871 80.093627 80.046153 80.072947 105.844881 8.551589801229D+02 PT2643.900S Mon Mar 5 20:28:43 2018 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 O N 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 -0.270854 -0.505588 -0.202168 0.008072 0.135322 0.342962 0.428280 -0.104234 -0.359167 -0.322717 -0.473441 -0.428640 -0.244406 -0.703081 -0.702992 -0.269574 -0.288182 -0.242928 0.303250 -0.660015 0.217343 0.306230 0.198238 0.239492 0.346596 0.242463 0.228595 0.206900 0.224317 0.232651 0.232656 0.206889 0.224286 0.229743 0.231102 0.231170 0.290998 0.235259 0.235171 0.00000 -9.94994 -9.94585 -9.93554 -9.92373 -9.91738 -9.91319 -9.90855 -9.90632 -9.90454 -9.90353 -9.89886 -9.89719 -9.89717 -9.89459 -9.89011 -0.97831 -0.92939 -0.86332 -0.79502 -0.78426 -0.73956 -0.72685 -0.70195 -0.66834 -0.66789 -0.64179 -0.62654 -0.59810 -0.56716 -0.56008 -0.54705 -0.51975 -0.50773 -0.50129 -0.48939 -0.45469 -0.45137 -0.43410 -0.43327 -0.41607 -0.40726 -0.39950 -0.38897 -0.38236 -0.37956 -0.37729 -0.37081 -0.36632 -0.35471 -0.35008 -0.34815 -0.34543 -0.32836 -0.32666 -0.32334 -0.30771 -0.30381 -0.29617 -0.29326 -0.29298 -0.27102 -0.25166 -0.22761 -0.21838 -0.21778 -0.20723 -0.17438 -0.06750 -0.05646 -0.03680 -0.01111 0.02629 0.05905 0.06431 0.07034 0.08480 0.09610 0.10180 0.10460 0.11129 0.11364 0.12197 0.12668 0.12876 0.13400 0.14193 0.14328 0.14566 0.15447 0.15733 0.15790 0.16411 0.17118 0.17597 0.18074 0.18741 0.19641 0.20586 0.20820 0.20899 0.21913 0.22144 0.22790 0.23144 0.24062 0.24541 0.25009 0.25864 0.26559 0.27441 0.28059 0.28458 0.28855 0.29480 0.30323 0.30617 0.31309 0.32029 0.32802 0.33426 0.33552 0.34100 0.34482 0.35218 0.35304 0.36277 0.37401 0.37819 0.38389 0.38503 0.38829 0.39012 0.39658 0.39903 0.40761 0.41019 0.41066 0.42255 0.42329 0.43032 0.43377 0.44213 0.45272 0.45364 0.45958 0.47590 0.49386 0.49858 0.50922 0.52366 0.53846 0.54019 0.56422 0.56939 0.58861 0.59231 0.61470 0.63064 0.64463 0.64837 0.64859 0.65184 0.68539 0.68717 0.70835 0.71956 0.73399 0.77987 0.78786 0.79828 0.82092 0.83462 0.86288 0.87428 0.89885 0.92015 0.93448 0.93836 0.94674 0.95875 0.97780 0.98514 1.00770 1.01494 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85921 0.97034 0.85899 1.28381 1.03190 1.07069 0.43959 0.23887 0.40785 1.15905 0.83118 0.81654 0.75019 0.97547 1.00715 1.16433 0.14465 0.17976 0.46851 1.15921 0.83106 0.82376 0.72047 0.96325 0.88985 1.20475 0.13006 0.04055 0.42773 1.15982 0.83027 0.89175 0.75051 1.11912 0.89281 0.88459 0.16314 0.03076 0.29844 1.17431 0.81379 0.74674 0.49961 0.91317 0.90430 0.79796 -0.15414 -0.06055 0.22139 1.17436 0.81396 0.76237 0.32253 0.80915 0.95509 0.81078 -0.06622 -0.12547 0.20495 1.17436 0.81383 0.75632 0.44491 0.90787 0.92746 0.76905 -0.35919 -0.07242 0.20374 1.17433 0.81413 0.72642 0.57650 0.91335 0.85230 0.85439 0.09834 0.08413 0.02505 1.17432 0.81408 0.74872 0.56523 0.91989 0.94224 0.77152 0.03629 0.16087 0.24362 1.17435 0.81402 0.74972 0.53862 0.93137 0.91632 0.77170 0.16121 0.01394 0.26117 1.17435 0.81405 0.74968 0.55292 0.93304 0.91255 0.77684 0.18597 0.11627 0.25860 1.17439 0.81400 0.75331 0.55428 0.93766 0.91716 0.75630 0.19177 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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 O N 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 -0.293747 -0.496816 -0.190688 -0.021212 0.143415 0.338500 0.434074 -0.118924 -0.376795 -0.332425 -0.474292 -0.428739 -0.233313 -0.685783 -0.685251 -0.235886 -0.280124 -0.244720 0.292311 -0.657734 0.219371 0.301810 0.208299 0.236248 0.371797 0.237500 0.224935 0.204993 0.221707 0.230827 0.230912 0.205148 0.221630 0.223850 0.224976 0.227563 0.290035 0.233098 0.233452 0.00000 -1.53017861e+00 -1.13213755e+00 -3.54266420e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8893 -2.8776 -0.0900 4.8390 -91.1247 -118.2011 -124.8219 -1.2116 -1.4874 0.4678 20.2579 -6.8185 -13.4393 -1.2116 -1.4874 0.4678 21.4926 -44.3104 -0.8130 19.1545 13.9841 -0.2744 0.4057 7.0289 -6.4733 0.8527 -6537.1543 -2723.1333 -337.1972 -169.5267 75.4995 -103.5410 -86.3654 130.8323 -101.8639 -1488.1568 -1347.8046 -546.0352 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AuxInfo=1/0/N:14,15,20,18,17,13,12,11,10,9,16,8,7,5,6,19,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:39O1NNN2C3C3C3CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;;s6;s5;s7;s7;s9s11;s8;s8;s4s8;s10;s12s17;s1s2s3;s3;s8;s9;s10;s11;s2;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264897 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:14,15,20,18,17,13,12,11,10,9,16,8,7,5,6,19,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:39O1NNN2C3C3C3CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;;s6;s5;s7;s7;s9s11;s8;s8;s4s8;s10;s12s17;s1s2s3;s3;s8;s9;s10;s11;s2;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-319.inp" -scrdir="/scratch/" chk=000264897-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 000264897 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000047 0.094178 0.026414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.911098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.8227070216 238 556 238 72 72 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 39 39 39 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 0 250.19069999999988 AuxInfo=1/0/N:14,15,20,18,17,13,12,11,10,9,16,8,7,5,6,19,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:39O1NNN2C3C3C3CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;;s6;s5;s7;s7;s9s11;s8;s8;s4s8;s10;s12s17;s1s2s3;s3;s8;s9;s10;s11;s2;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376503 0.000000 2.347351 2.340548 0.000000 3.571778 2.584634 1.390792 0.000000 4.459790 2.451085 4.752497 4.618727 0.000000 3.031443 1.414193 3.715761 3.966442 1.452726 0.000000 5.457468 3.770578 6.108746 6.061694 1.450486 2.493554 0.000000 6.019762 4.774093 3.745728 2.452419 6.217940 6.005821 7.636805 0.000000 2.934569 2.469558 4.431114 5.019205 2.477798 1.405362 2.849909 7.238341 0.000000 5.227760 2.898172 4.856201 4.305817 1.436060 2.544268 2.476237 5.376283 3.812111 0.000000 5.376640 4.270278 6.552111 6.789572 2.496530 2.856456 1.433254 8.640375 2.456905 3.791437 0.000000 6.822529 4.939002 7.229759 6.970647 2.487984 3.804244 1.434777 8.202580 4.284654 2.826999 2.495188 0.000000 4.298226 3.765226 5.844237 6.348568 2.854766 2.454639 2.449297 8.459648 1.425018 4.289716 1.394921 3.764716 0.000000 6.940279 5.807209 4.683254 3.520146 7.205987 7.018816 8.595407 1.552508 8.228825 6.331100 9.609654 9.107474 9.440286 0.000000 6.924584 5.780423 4.672209 3.507424 7.165325 6.988429 8.555017 1.552734 8.205066 6.279997 9.576023 9.060608 9.413810 2.557574 0.000000 4.689269 3.892479 2.350506 1.311169 5.810514 5.261418 7.260915 1.513745 6.329977 5.302294 8.062216 8.067854 7.657556 2.516865 2.516769 0.000000 6.614934 4.295757 6.196576 5.512447 2.470549 3.817445 2.848571 6.171782 4.947793 1.397733 4.281824 2.442292 5.124453 7.030617 6.973412 6.368472 0.000000 7.316085 5.155330 7.276133 6.753679 2.867153 4.319131 2.466850 7.583791 5.143984 2.452791 3.775214 1.395288 4.916073 8.433093 8.379270 7.699417 1.429167 0.000000 1.265751 1.384797 1.436160 2.407643 3.782215 2.518975 5.005280 4.854970 3.025086 4.269545 5.258889 6.256367 4.447816 5.831461 5.813145 3.625440 5.666557 6.536601 0.000000 2.808505 3.705781 1.466115 2.518487 6.152783 5.003249 7.461897 4.390749 5.477959 6.321155 7.766464 8.639718 6.900931 5.132145 5.130312 2.877276 7.662154 8.734601 2.508201 0.000000 5.979903 4.344752 3.899977 2.509386 5.416387 5.420235 6.791581 1.106888 6.741196 4.434297 7.891681 7.242992 7.859330 2.179093 2.178492 2.126852 5.123529 6.545953 4.738379 4.854529 0.000000 2.193259 2.701658 4.144536 5.008538 3.462810 2.157759 3.941422 7.378868 1.091514 4.696722 3.443821 5.376167 2.192984 8.347545 8.330694 6.288409 5.921022 6.210480 2.714982 4.948899 7.035979 0.000000 4.965100 2.597446 4.132463 3.372465 2.209927 2.814171 3.482773 4.280319 4.208473 1.096276 4.698118 3.922498 4.969683 5.265531 5.210803 4.268393 2.140177 3.431183 3.843880 5.587929 3.345566 4.915443 0.000000 6.388778 5.366091 7.644446 7.878768 3.484056 3.952327 2.186656 9.683802 3.454297 4.660920 1.095873 2.716668 2.172175 10.638948 10.604662 9.145504 4.907987 4.107879 6.337852 8.842779 8.900246 4.355039 5.640863 0.000000 3.205633 1.028270 2.339667 1.993751 2.626127 2.121914 4.067951 3.884463 3.389480 2.517003 4.849034 5.016391 4.575223 4.947876 4.918836 3.221554 3.863617 4.947604 2.009295 3.805332 3.356179 3.723314 1.870115 5.927284 0.000000 7.628961 5.903125 8.223860 8.031836 3.473774 4.671576 2.180496 9.299202 4.905649 3.923625 2.704525 1.096663 4.093473 10.192568 10.146686 9.149174 3.442280 2.167238 7.174977 9.607988 8.336665 5.980021 5.019159 2.462967 6.061024 0.000000 4.698233 4.639864 6.535238 7.191761 3.950149 3.434871 3.446234 9.397708 2.173888 5.385257 2.163999 4.655622 1.095550 10.368020 10.345529 8.502030 6.195076 5.892936 5.103279 7.444535 8.853765 2.506508 6.048907 2.509138 5.526007 4.799627 0.000000 7.229695 6.424782 4.939416 3.970539 8.055591 7.719245 9.471526 2.205616 8.847631 7.278773 10.408705 10.070229 10.125509 1.106920 2.831754 2.787262 8.058176 9.457195 6.225650 5.068795 3.106603 8.845066 6.206165 11.461318 5.652921 11.157961 11.001014 0.000000 7.916087 6.587534 5.677602 4.429321 7.720013 7.712450 9.058963 2.197024 8.989303 6.689767 10.173113 9.414971 10.131822 1.105480 2.787016 3.478229 7.191799 8.597734 6.761074 6.201785 2.535814 9.200993 5.647371 11.166219 5.658047 10.488332 11.103981 1.786557 0.000000 6.656720 5.518018 4.558257 3.494401 6.857975 6.665164 8.209150 2.207691 7.836465 6.052623 9.186046 8.739434 9.014603 1.104402 3.525914 2.783437 6.772382 8.122609 5.578762 5.082365 2.521268 7.965573 5.051157 10.199423 4.714627 9.803311 9.925680 1.790434 1.791150 0.000000 6.626534 5.468624 4.536520 3.470722 6.784781 6.609648 8.136915 2.207596 7.792755 5.961526 9.125636 8.656511 8.966446 3.525747 1.104415 2.781247 6.671751 8.028037 5.544081 5.076227 2.521208 7.933905 4.953723 10.138160 4.661646 9.722386 9.884585 3.852737 3.799170 4.383750 0.000000 7.217518 6.402485 4.931848 3.961646 8.020043 7.693268 9.435631 2.206555 8.827665 7.234328 10.378965 10.027958 10.102728 2.830932 1.106948 2.789786 8.007549 9.408646 6.211098 5.070381 3.106744 8.831786 6.159622 11.430711 5.629057 11.116193 10.982012 2.655331 3.158620 3.853325 1.790386 0.000000 7.901069 6.561846 5.667681 4.418178 7.679122 7.682318 9.017519 2.197080 8.965205 6.638271 10.138381 9.366251 10.104526 2.788749 1.105512 3.478103 7.132453 8.541439 6.743855 6.200287 2.533602 9.183705 5.593382 11.130472 5.630474 10.440303 11.080453 3.163486 2.561088 3.799592 1.791110 1.786535 0.000000 4.930365 4.635185 2.642614 2.127068 6.744828 6.043642 8.188689 2.237694 6.977076 6.345211 8.889023 9.071612 8.357178 2.859043 2.870302 1.105002 7.451927 8.764424 4.064827 2.554599 3.107239 6.779722 5.335790 9.982151 4.120751 10.141935 9.123451 2.681818 3.876685 3.199857 3.214294 2.697199 3.885938 0.000000 7.314741 4.943728 6.572166 5.684858 3.460537 4.704451 3.944122 5.889729 5.925994 2.163283 5.377372 3.431608 6.195580 6.664075 6.600335 6.345315 1.095559 2.190073 6.260545 8.016713 4.793134 6.849949 2.453375 5.985413 4.319924 4.344813 7.273557 7.733098 6.665780 6.478301 6.367472 7.676773 6.598561 7.449417 0.000000 8.408503 6.224705 8.295208 7.690045 3.962511 5.414539 3.460900 8.301111 6.212613 3.440433 4.660306 2.167097 5.889821 9.089525 9.032841 8.558445 2.191088 1.095409 7.608641 9.759027 7.226294 7.286787 4.323273 4.807254 5.956930 2.505089 6.816067 10.147513 9.140348 8.797760 8.698927 10.095768 9.080376 9.642986 2.517941 0.000000 2.270368 3.869766 2.074203 3.380417 6.286432 4.985036 7.478341 5.447175 5.171718 6.691548 7.577401 8.756561 6.559377 6.192251 6.186493 3.935782 8.075182 9.021660 2.504421 1.100019 5.828550 4.459172 6.100820 8.617187 4.240610 9.656288 6.958299 6.138021 7.265723 6.065450 6.052419 6.135591 7.260659 3.652795 8.554159 10.083191 0.000000 3.567582 4.341380 2.130178 2.857169 6.735760 5.652589 8.064972 4.340779 6.174681 6.805959 8.418507 9.198845 7.586337 5.204940 4.745281 2.906315 8.105990 9.225855 3.241898 1.107251 4.931543 5.668594 6.014829 9.494317 4.333739 10.182792 8.139723 5.034563 6.226888 5.384590 4.596016 4.542125 5.848011 2.382050 8.388121 10.224816 1.801457 0.000000 3.562827 4.343118 2.130712 2.860402 6.742365 5.653379 8.069678 4.347894 6.168915 6.819454 8.417786 9.207282 7.580920 4.753247 5.219468 2.912365 8.122053 9.239159 3.240596 1.107242 4.932285 5.657725 6.031574 9.493211 4.337949 10.189917 8.130677 4.552745 5.856041 4.600606 5.394810 5.058401 6.241309 2.390286 8.407969 10.239775 1.801052 1.803383 0.000000 C16H19N3O 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 0 250.19069999999988 AuxInfo=1/0/N:14,15,20,18,17,13,12,11,10,9,16,8,7,5,6,19,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.1/rA:39O1NNN2C3C3C3CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s5;;s6;s5;s7;s7;s9s11;s8;s8;s4s8;s10;s12s17;s1s2s3;s3;s8;s9;s10;s11;s2;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4815822 0.1893556 0.1402477 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= 12561 NPrTT= 64023 LenC2= 10844 LenP2D= 34174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.01D-04 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -859.037434163080 -858.856565563480 0.180868599601 -859.304150651751 -0.447585088271 -859.363566153579 -0.059415501828 -859.440726456796 -0.077160303217 -859.449917955862 -0.009191499066 -859.451082645868 -0.001164690006 -859.451194575182 -0.000111929314 -859.451216055034 -0.000021479852 -859.451241609170 -0.000025554136 -859.451240059246 0.000001549924 -859.451242089377 -0.000002030131 -859.451242064692 0.000000024685 -859.451242101414 -0.000000036722 -859.451242105007 -0.000000003593 -859.451242105182 -0.000000000175 -859.451242105173 0.000000000010 -859.451242105170 0.000000000003 -859.451242105 18 8.551589130284e+02 -4.893064047334e+03 1.731631185179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296827. 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. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.72D+02 1.79D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.71D+02 2.53D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.49D-01 9.44D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.30D-04 2.30D-03. 78 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.43D-08 2.90D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.16D-12 4.27D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.94D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.110 -7.607 258.640 0.299 -0.313 102.305 520.329 -36.705 547.474 0.989 -0.781 154.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3113S Mon Mar 5 20:41:50 2018 -18.73861 -14.06894 -14.05195 -14.03061 -10.03087 -9.94994 -9.94584 -9.93554 -9.92373 -9.91739 -9.91319 -9.90855 -9.90632 -9.90454 -9.90354 -9.89886 -9.89719 -9.89717 -9.89459 -9.89010 -0.97831 -0.92939 -0.86332 -0.79502 -0.78426 -0.73957 -0.72685 -0.70195 -0.66834 -0.66789 -0.64179 -0.62654 -0.59810 -0.56716 -0.56008 -0.54705 -0.51975 -0.50773 -0.50129 -0.48939 -0.45469 -0.45137 -0.43410 -0.43327 -0.41607 -0.40726 -0.39950 -0.38897 -0.38236 -0.37956 -0.37729 -0.37082 -0.36632 -0.35471 -0.35008 -0.34815 -0.34543 -0.32836 -0.32666 -0.32334 -0.30771 -0.30381 -0.29617 -0.29326 -0.29298 -0.27102 -0.25166 -0.22761 -0.21838 -0.21778 -0.20723 -0.17438 -0.06750 -0.05646 -0.03680 -0.01111 0.02629 0.05905 0.06430 0.07034 0.08480 0.09609 0.10180 0.10460 0.11130 0.11364 0.12197 0.12669 0.12876 0.13400 0.14193 0.14327 0.14566 0.15448 0.15733 0.15790 0.16412 0.17117 0.17597 0.18075 0.18741 0.19640 0.20585 0.20820 0.20899 0.21912 0.22144 0.22791 0.23143 0.24062 0.24538 0.25009 0.25864 0.26559 0.27442 0.28059 0.28458 0.28855 0.29480 0.30324 0.30616 0.31309 0.32032 0.32801 0.33427 0.33552 0.34099 0.34481 0.35217 0.35303 0.36276 0.37400 0.37819 0.38392 0.38503 0.38833 0.39012 0.39658 0.39901 0.40761 0.41019 0.41066 0.42255 0.42330 0.43034 0.43379 0.44214 0.45273 0.45367 0.45957 0.47589 0.49387 0.49859 0.50922 0.52365 0.53844 0.54019 0.56422 0.56936 0.58860 0.59232 0.61470 0.63062 0.64463 0.64836 0.64860 0.65185 0.68537 0.68716 0.70833 0.71954 0.73400 0.77986 0.78786 0.79826 0.82092 0.83461 0.86288 0.87427 0.89884 0.92016 0.93447 0.93837 0.94674 0.95875 0.97782 0.98512 1.00770 1.01494 1.01755 1.02831 1.05159 1.06271 1.06382 1.06777 1.07951 1.09137 1.10846 1.12062 1.12957 1.13419 1.16474 1.16987 1.19370 1.20907 1.21865 1.22489 1.24845 1.28772 1.32927 1.37028 1.38146 1.41482 1.44645 1.48859 1.50361 1.51929 1.71698 22.26989 22.40096 22.44307 22.48677 22.54520 22.57463 22.58172 22.58973 22.60858 22.62849 22.65783 22.66768 22.69644 22.72558 22.77202 22.79646 31.43235 31.51170 31.53114 41.55596 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 O N 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 -0.293697 -0.496796 -0.190653 -0.021289 0.143401 0.338447 0.433899 -0.118851 -0.376679 -0.332367 -0.474282 -0.428726 -0.233279 -0.685782 -0.685311 -0.235837 -0.280103 -0.244677 0.292180 -0.657760 0.219370 0.301807 0.208304 0.236251 0.371813 0.237499 0.224931 0.204986 0.221699 0.230818 0.230913 0.205155 0.221642 0.223852 0.224981 0.227555 0.290025 0.233103 0.233460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.293697 -0.124982 -0.190653 -0.021289 0.143401 0.338447 0.433899 0.100519 -0.074871 -0.124063 -0.238031 -0.191227 -0.008349 -0.028280 -0.027601 -0.011985 -0.055123 -0.017122 0.292180 0.098829 0.00000 -1.57458219e+00 1.07024638e+00 6.43749963e-04 2.96109636e+02 -7.60660374e+00 2.58640156e+02 2.98504259e-01 -3.13474934e-01 1.02304987e+02 -6.5960 -0.0008 -0.0005 0.0004 1.2368 6.3745 21.1485 36.9564 45.7004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9056 36.8107 45.6929 54.7429 81.7991 115.7009 128.5335 129.5542 177.5307 179.1719 199.5249 206.1189 239.0384 242.0200 247.9592 280.0316 293.7412 338.4726 364.8342 382.8586 411.9747 421.6226 440.1682 453.1315 472.5560 507.0262 511.6645 555.7850 568.1529 615.7984 647.7197 669.2105 684.7799 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