Gaussian 09 GINC-KIMIK2025 CBGUSER 000198701 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.1488999999998 0 1 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16889.inp" -scrdir="/scratch/" chk=000198701.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 000198701 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 9 13 9 29 10 30 11 31 12 32 8 8 14 15 10 14 11 22 12 23 13 24 25 26 27 28 16 17 18 33 19 34 20 35 20 36 21 37 38 39 1.4268 1.4466 1.4166 0.9845 1.418 0.9935 1.4347 0.9889 1.432 0.9944 1.1971 1.3447 1.4875 1.4539 1.5531 1.5449 1.5429 1.1188 1.5461 1.1132 1.5354 1.1172 1.1113 1.1041 1.1164 1.1233 1.4042 1.4068 1.3943 1.0958 1.3943 1.091 1.4046 1.0897 1.4045 1.0897 1.4928 1.0987 1.0985 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 12 8 8 14 6 1 1 1 2 2 10 3 3 3 9 9 11 4 4 4 10 10 12 5 5 5 11 11 13 1 1 1 12 12 25 7 7 7 9 9 27 7 7 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 20 37 37 38 1 2 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 29 30 31 32 14 15 15 7 2 10 14 10 14 14 9 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 25 26 25 26 26 9 27 28 27 28 28 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 21 21 37 38 39 38 39 39 117.1595 112.3635 110.7205 109.6194 109.2788 123.1364 117.7953 118.9669 118.6866 108.3827 110.298 104.6955 104.7653 115.3394 113.3272 111.7196 110.6157 103.8776 109.0435 110.7853 110.7401 110.2136 103.7185 108.522 110.5199 111.3812 112.1972 110.2996 106.0946 107.1528 112.6319 109.9536 110.5043 115.1494 100.9785 107.3034 110.4821 111.1364 111.3763 113.8198 110.3572 108.2572 109.08 108.3445 106.7184 120.1793 119.4534 120.3667 119.4865 121.0111 119.5004 119.4947 120.6324 119.8722 120.7539 119.3267 119.9194 120.683 119.3808 119.9359 119.2131 120.4156 120.3679 112.3765 112.4454 110.7257 106.8085 107.0649 107.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 29 29 29 30 30 30 31 31 31 32 32 32 14 15 8 8 8 15 15 15 8 8 14 14 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 10 10 10 3 3 3 9 9 9 22 22 22 4 4 4 10 10 10 23 23 23 5 5 5 11 11 11 24 24 24 7 7 17 17 7 7 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 9 9 13 13 13 9 9 9 10 10 10 11 11 11 12 12 12 8 8 14 14 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 2 10 14 12 25 26 1 10 14 9 11 22 10 12 23 11 13 24 6 6 9 27 28 9 27 28 16 17 16 17 3 11 22 3 11 22 3 11 22 7 27 28 7 27 28 7 27 28 4 12 23 4 12 23 4 12 23 5 13 24 5 13 24 5 13 24 1 25 26 1 25 26 1 25 26 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 21 19 21 18 21 18 21 37 38 39 37 38 39 -59.4032 54.7553 176.9962 -45.7009 -164.703 78.5969 -64.1516 178.0975 52.7942 44.9449 -76.7302 164.4095 43.0555 161.3753 -79.158 41.6964 163.9562 -77.9711 -0.6529 -176.9484 88.5329 -148.447 -31.9916 -95.2128 27.8074 144.2627 -146.128 33.5972 37.4173 -142.8575 177.7179 -59.7041 62.4184 -65.8454 56.7327 178.8551 60.7137 -176.7083 -54.5859 98.3548 -25.3604 -141.1698 -20.6528 -144.368 99.8227 -141.4031 94.8817 -20.9277 -65.8574 -179.9145 54.653 170.9041 56.8469 -68.5856 48.7543 -65.3028 169.2647 -47.474 -165.7982 70.4842 70.6337 -47.6905 -171.4081 -164.3962 77.2796 -46.438 -79.9372 33.6377 157.8014 40.8265 154.4015 -81.4348 164.2383 -82.1868 41.9769 179.7601 -0.7394 0.0374 179.538 -179.3749 0.3305 0.3498 -179.9448 -0.2736 179.7745 -179.7818 0.2663 -0.5062 179.6632 179.7862 -0.0444 0.1208 -179.2204 -179.9277 0.7312 0.2738 179.6152 -179.8966 -0.5551 -149.7514 -29.1927 90.5732 30.9151 151.4738 -88.7604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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= 13203 NPrTT= 67656 LenC2= 11442 LenP2D= 36547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.19D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00434 0.00658 0.00703 0.00729 0.01044 0.01114 0.01202 0.01243 0.01283 0.01319 0.01472 0.01555 0.01739 0.02025 0.02058 0.02081 0.02092 0.02108 0.02117 0.02289 0.02900 0.03069 0.03414 0.04517 0.04662 0.04902 0.04938 0.05122 0.05380 0.05617 0.05851 0.06304 0.06543 0.06742 0.06985 0.07082 0.07151 0.07279 0.09543 0.10187 0.10383 0.11427 0.11721 0.12420 0.13063 0.15473 0.15913 0.15997 0.15998 0.15999 0.16000 0.16000 0.16008 0.16028 0.16090 0.16177 0.16535 0.16984 0.17574 0.18869 0.20498 0.21997 0.22954 0.23465 0.24170 0.24745 0.24992 0.25988 0.26420 0.26837 0.27436 0.28089 0.28423 0.30673 0.31265 0.31666 0.31874 0.32049 0.32255 0.32429 0.32590 0.33220 0.33370 0.33611 0.33817 0.33865 0.34134 0.34701 0.34821 0.34847 0.36176 0.37526 0.38972 0.39428 0.40839 0.41014 0.41508 0.41901 0.42395 0.44299 0.44700 0.45251 0.46055 0.47261 0.48660 0.48967 0.49664 0.50439 0.51388 0.81547 RFO step: Lambda=-4.42144515D-07. 1 2 3 0.00145375 0.00000112 0.00000000 0.00000086 0.00000016 0.00000016 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 A68 A69 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 2.76351 2.80541 2.75885 1.87548 2.76852 1.88027 2.77505 1.87685 2.76530 1.88132 2.42534 2.66946 2.79179 2.72277 2.91880 2.94304 2.90956 2.08551 2.91133 2.09354 2.89794 2.10151 2.07970 2.09144 2.07800 2.08956 2.67873 2.68188 2.66632 2.07026 2.65979 2.06420 2.67866 2.07205 2.68481 2.07220 2.86802 2.08673 2.08616 2.09313 1.99860 1.91736 1.89315 1.87207 1.84634 2.09562 2.02576 2.15452 1.99436 1.94995 1.91595 1.85276 1.82846 1.96981 1.94849 1.96414 1.92353 1.85109 1.92347 1.89537 1.90392 1.91125 1.85875 1.93522 1.93215 1.90515 1.92116 1.91953 1.90481 1.92280 1.92647 1.90090 1.88915 1.98448 1.81992 1.90420 1.91963 1.91106 1.92265 1.99356 1.90870 1.85530 1.90112 1.87931 1.92504 2.09220 2.09768 2.09330 2.08565 2.09873 2.09861 2.08530 2.09082 2.10702 2.12312 2.07502 2.08503 2.12429 2.07613 2.08268 2.05463 2.11673 2.11172 1.94676 1.94850 1.93685 1.88593 1.87029 1.87188 -1.04892 0.97164 3.08012 -0.91610 -3.00689 1.22248 -1.33418 2.87569 0.75220 0.60772 -1.54696 2.67775 0.78948 2.87938 -1.31388 0.76281 2.87855 -1.33271 -0.05249 -3.06910 1.58767 -2.56013 -0.48203 -1.68852 0.44686 2.52496 -2.81066 0.32710 0.46059 -2.68484 3.11412 -1.01435 1.07024 -1.07293 1.08178 -3.11681 1.06449 -3.06398 -0.97939 1.68677 -0.45274 -2.54040 -0.45487 -2.59438 1.60115 -2.50906 1.63461 -0.45305 -1.05372 -3.09798 1.06785 3.05130 1.00704 -1.11032 0.97191 -1.07235 3.09348 -0.89239 -2.99511 1.21635 1.18390 -0.91882 -2.99054 -2.99141 1.18906 -0.88267 -1.24867 0.78464 2.89971 0.86284 2.89616 -1.27196 2.94172 -1.30815 0.80692 -3.13892 0.02365 0.00651 -3.11411 -3.13396 0.01882 0.00379 -3.12661 -0.01439 3.13459 3.10623 -0.02798 -0.00667 -3.13317 3.12363 -0.00288 0.01147 -3.11465 -3.13755 0.01952 -0.00083 3.12533 3.12562 -0.03140 -2.60394 -0.49202 1.59520 0.55363 2.66555 -1.53042 0.00009 -0.00001 -0.00007 0.00002 0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00005 -0.00019 0.00025 -0.00004 -0.00011 0.00000 -0.00006 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00008 0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00017 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 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0.00025 -0.00022 0.00009 0.00013 -0.00009 0.00002 0.00008 -0.00007 0.00001 0.00006 0.00004 -0.00008 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00011 -0.00012 0.00006 0.00010 0.00000 0.00009 0.00024 0.00062 0.00053 -0.00068 -0.00015 -0.00028 0.00058 0.00037 0.00043 0.00206 0.00212 0.00193 0.00015 0.00040 0.00007 -0.00069 -0.00057 -0.00031 0.00124 0.00084 -0.00117 -0.00131 -0.00100 -0.00073 -0.00087 -0.00056 -0.00065 -0.00024 -0.00107 -0.00067 0.00031 0.00023 0.00047 0.00069 0.00061 0.00086 0.00044 0.00036 0.00061 0.00167 0.00190 0.00160 0.00162 0.00186 0.00155 0.00157 0.00181 0.00150 -0.00107 -0.00084 -0.00078 -0.00099 -0.00076 -0.00069 -0.00108 -0.00085 -0.00078 0.00066 0.00060 0.00067 0.00065 0.00059 0.00067 0.00067 0.00061 0.00069 -0.00004 -0.00031 -0.00044 0.00004 -0.00024 -0.00036 -0.00036 -0.00064 -0.00076 0.00012 -0.00040 -0.00028 -0.00080 -0.00002 -0.00026 0.00038 0.00015 0.00003 -0.00003 0.00055 0.00049 -0.00023 -0.00007 0.00001 0.00017 0.00012 -0.00015 0.00018 -0.00008 -0.00002 0.00025 -0.00018 0.00009 0.00348 0.00344 0.00351 0.00320 0.00317 0.00324 2.76384 2.80533 2.75857 1.87552 2.76859 1.88025 2.77495 1.87678 2.76532 1.88137 2.42502 2.67017 2.79156 2.72257 2.91890 2.94289 2.90962 2.08546 2.91133 2.09359 2.89799 2.10151 2.07971 2.09142 2.07805 2.08953 2.67857 2.68196 2.66639 2.07032 2.65972 2.06420 2.67862 2.07208 2.68489 2.07223 2.86803 2.08676 2.08616 2.09313 1.99842 1.91728 1.89287 1.87201 1.84639 2.09569 2.02577 2.15449 1.99410 1.95019 1.91592 1.85267 1.82866 1.96950 1.94848 1.96409 1.92349 1.85100 1.92348 1.89533 1.90414 1.91125 1.85837 1.93550 1.93254 1.90508 1.92095 1.91954 1.90480 1.92302 1.92657 1.90047 1.88925 1.98436 1.81998 1.90444 1.91923 1.91130 1.92263 1.99330 1.90860 1.85541 1.90122 1.87923 1.92528 2.09198 2.09777 2.09344 2.08556 2.09875 2.09870 2.08523 2.09083 2.10708 2.12316 2.07494 2.08507 2.12428 2.07611 2.08269 2.05462 2.11679 2.11168 1.94664 1.94839 1.93691 1.88603 1.87029 1.87197 -1.04868 0.97226 3.08066 -0.91678 -3.00705 1.22221 -1.33360 2.87606 0.75262 0.60978 -1.54484 2.67968 0.78964 2.87978 -1.31381 0.76212 2.87799 -1.33302 -0.05125 -3.06826 1.58650 -2.56144 -0.48303 -1.68926 0.44599 2.52440 -2.81130 0.32685 0.45952 -2.68551 3.11443 -1.01413 1.07071 -1.07223 1.08239 -3.11595 1.06494 -3.06362 -0.97878 1.68844 -0.45084 -2.53879 -0.45325 -2.59253 1.60270 -2.50749 1.63642 -0.45154 -1.05479 -3.09883 1.06707 3.05031 1.00628 -1.11101 0.97083 -1.07320 3.09269 -0.89173 -2.99451 1.21703 1.18455 -0.91823 -2.98988 -2.99074 1.18967 -0.88198 -1.24871 0.78433 2.89928 0.86288 2.89592 -1.27232 2.94135 -1.30879 0.80615 -3.13880 0.02325 0.00622 -3.11491 -3.13398 0.01856 0.00417 -3.12647 -0.01436 3.13456 3.10677 -0.02750 -0.00690 -3.13324 3.12363 -0.00271 0.01159 -3.11479 -3.13736 0.01943 -0.00085 3.12558 3.12544 -0.03132 -2.60046 -0.48858 1.59871 0.55683 2.66872 -1.52718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000032 0.005974 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.319739e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 9 13 9 29 10 30 11 31 12 32 8 8 14 15 10 14 11 22 12 23 13 24 25 26 27 28 16 17 18 33 19 34 20 35 20 36 21 37 38 39 1.4624 1.4846 1.4599 0.9925 1.465 0.995 1.4685 0.9932 1.4633 0.9956 1.2834 1.4126 1.4773 1.4408 1.5446 1.5574 1.5397 1.1036 1.5406 1.1079 1.5335 1.1121 1.1005 1.1067 1.0996 1.1057 1.4175 1.4192 1.411 1.0955 1.4075 1.0923 1.4175 1.0965 1.4207 1.0966 1.5177 1.1042 1.1039 1.1076 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 10 11 12 8 8 14 6 1 1 1 2 2 10 3 3 3 9 9 11 4 4 4 10 10 12 5 5 5 11 11 13 1 1 1 12 12 25 7 7 7 9 9 27 7 7 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 20 37 37 38 1 2 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 29 30 31 32 14 15 15 7 2 10 14 10 14 14 9 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 25 26 25 26 26 9 27 28 27 28 28 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 21 21 37 38 39 38 39 39 114.5116 109.8568 108.4694 107.2614 105.7878 120.0704 116.0674 123.4449 114.2687 111.7242 109.7757 106.1551 104.7628 112.8617 111.6403 112.537 110.2102 106.0596 110.2068 108.5969 109.0866 109.5063 106.4986 110.88 110.7043 109.1571 110.0746 109.9808 109.1375 110.1682 110.3788 108.9134 108.2402 113.7025 104.2737 109.1026 109.987 109.4957 110.1596 114.2228 109.3602 106.3006 108.9264 107.6764 110.2966 119.8741 120.188 119.9375 119.4992 120.2482 120.2417 119.4787 119.795 120.7231 121.6455 118.8897 119.4634 121.7126 118.9533 119.3286 117.7214 121.2798 120.9927 111.541 111.6409 110.9732 108.0558 107.1598 107.251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 9 9 9 29 29 29 30 30 30 31 31 31 32 32 32 14 15 8 8 8 15 15 15 8 8 14 14 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 10 10 10 3 3 3 9 9 9 22 22 22 4 4 4 10 10 10 23 23 23 5 5 5 11 11 11 24 24 24 7 7 17 17 7 7 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 9 9 9 13 13 13 9 9 9 10 10 10 11 11 11 12 12 12 8 8 14 14 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 2 10 14 12 25 26 1 10 14 9 11 22 10 12 23 11 13 24 6 6 9 27 28 9 27 28 16 17 16 17 3 11 22 3 11 22 3 11 22 7 27 28 7 27 28 7 27 28 4 12 23 4 12 23 4 12 23 5 13 24 5 13 24 5 13 24 1 25 26 1 25 26 1 25 26 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 21 19 21 18 21 18 21 37 38 39 37 38 -60.0984 55.6707 176.4781 -52.4887 -172.2823 70.0432 -76.4428 164.765 43.0976 34.8196 -88.6344 153.4237 45.2339 164.9763 -75.2795 43.7056 164.929 -76.3588 -3.0074 -175.8464 90.967 -146.6845 -27.6181 -96.7453 25.6032 144.6695 -161.0388 18.7412 26.3897 -153.8303 178.4259 -58.1182 61.32 -61.4742 61.9817 -178.5801 60.9908 -175.5533 -56.1151 96.6451 -25.9401 -145.5539 -26.062 -148.6472 91.739 -143.7586 93.6562 -25.9576 -60.3737 -177.5013 61.183 174.8267 57.6991 -63.6166 55.6864 -61.4412 177.2432 -51.1302 -171.6071 69.692 67.8323 -52.6445 -171.3454 -171.3952 68.1279 -50.573 -71.5435 44.9568 166.1413 49.4373 165.9377 -72.8778 168.548 -74.9516 46.2329 -179.8467 1.3553 0.3728 -178.4253 -179.5627 1.0783 0.2171 -179.1418 -0.8245 179.5987 177.9736 -1.6032 -0.3823 -179.5176 178.9706 -0.1648 0.6574 -178.456 -179.7683 1.1183 -0.0476 179.0685 179.0846 -1.7993 -149.1949 -28.1908 91.398 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1488999999998 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306007 0.000000 3.697107 2.843123 0.000000 4.161566 4.136462 2.924577 0.000000 3.076724 4.446378 4.314893 2.625940 0.000000 4.683490 3.273650 3.467351 6.218985 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0.04272 0.24147 1.17435 0.81402 0.75327 0.53498 0.91029 0.95674 0.76399 0.06044 0.18726 0.22805 1.17436 0.81400 0.75038 0.55524 0.91917 0.94290 0.76814 0.05099 0.20786 0.24451 1.17436 0.81403 0.75202 0.54519 0.93891 0.92309 0.76771 0.18114 0.04621 0.24576 1.17439 0.81402 0.76102 0.36173 0.91656 0.92089 0.75426 -0.15809 -0.22442 0.20375 1.17416 0.81431 0.72445 0.72300 0.89885 0.92345 0.92923 0.17427 0.22495 0.23297 0.50608 0.21377 0.51061 0.23760 0.51241 0.27239 0.50739 0.25023 0.51545 0.28201 0.49963 0.22395 0.49561 0.21370 0.47900 0.14749 0.47347 0.15730 0.47758 0.15044 0.47293 0.16090 0.50546 0.17595 0.51291 0.22147 0.51879 0.24044 0.51838 0.23988 0.51208 0.25966 0.51242 0.25874 0.50908 0.25191 -2.1909 -2.3126 0.9192 3.3156 -110.5412 -134.1785 -123.6897 5.6910 2.5147 -7.9513 12.2619 -11.3754 -0.8866 5.6910 2.5147 -7.9513 -96.0767 -1.5468 8.7656 -35.7347 30.0133 7.5656 10.0029 18.0545 10.6806 -2.6859 -6709.1753 -2100.1718 -368.3219 285.8460 121.1066 167.3943 -136.8560 200.5282 -80.3106 -1500.4779 -1271.5583 -417.4369 -36.2598 139.7563 54.3295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418764 0.000000 3.769900 2.853142 0.000000 4.225810 4.214967 2.890794 0.000000 3.062901 4.571225 4.323408 2.735631 0.000000 4.692267 3.173468 3.316277 6.069604 6.822461 0.000000 3.291386 2.797392 4.047126 6.229839 6.029366 2.265623 0.000000 4.444406 3.200269 4.170012 6.705689 7.011093 1.283436 1.412619 0.000000 1.462388 1.459921 2.503318 3.819059 3.648699 3.376108 2.548727 3.397945 0.000000 2.460222 2.380386 1.465036 2.457034 3.025399 3.926919 3.803486 4.389662 1.544562 0.000000 2.914102 2.856388 2.464842 1.468493 2.460797 5.154352 5.022038 5.594066 2.529648 1.539674 0.000000 2.527041 3.487994 3.825747 2.411421 1.463332 6.154339 5.468936 6.327471 2.966237 2.534033 1.540611 0.000000 1.484558 2.948706 4.292306 3.776548 2.442212 5.785609 4.633904 5.651416 2.478686 2.913303 2.524003 1.533524 0.000000 2.414836 2.514660 3.035022 5.017261 4.740709 2.683340 1.477350 2.503882 1.557392 2.566189 3.921790 4.374435 3.795272 0.000000 3.731810 3.739027 5.402311 7.324384 6.690660 3.561804 1.440828 2.420795 3.512011 4.938850 6.026859 6.172288 5.054911 2.569990 0.000000 3.242641 4.028212 5.883251 7.304806 6.173601 4.726728 2.473863 3.705537 3.604777 5.076986 5.967374 5.753141 4.454793 3.013966 1.417525 0.000000 5.141440 4.882902 6.514197 8.636620 8.108448 4.067599 2.479217 2.805096 4.845643 6.232411 7.349493 7.562875 6.427500 3.814690 1.419192 2.455895 0.000000 4.427194 5.318623 7.292203 8.600362 7.242027 5.975960 3.761156 4.846596 4.974688 6.445081 7.249245 6.870824 5.470164 4.407342 2.443334 1.410955 2.820563 0.000000 5.942100 5.978391 7.801254 9.741237 8.929925 5.471169 3.761522 4.201491 5.922314 7.376778 8.407221 8.424754 7.147988 4.981751 2.441538 2.819251 1.407499 2.429272 0.000000 5.677549 6.192737 8.170598 9.755998 8.577611 6.317000 4.293662 5.076713 6.007966 7.499664 8.394334 8.151643 6.765631 5.253863 2.852845 2.469558 2.470194 1.417484 1.420739 0.000000 6.972050 7.606827 9.663415 11.131045 9.776854 7.809414 5.811167 6.554774 7.440396 8.934961 9.758543 9.388575 7.945482 6.741105 4.370391 3.862339 3.859717 2.558640 2.557833 1.517691 0.000000 2.706385 3.344492 2.063690 2.663176 2.689406 4.495014 4.189194 4.923073 2.165832 1.103605 2.167903 2.776078 3.256971 2.757963 5.240237 5.269683 6.555724 6.596931 7.651176 7.700492 9.106805 0.000000 3.321528 2.512363 2.720898 2.131546 3.415353 5.033170 5.089394 5.477333 2.790293 2.171968 1.107855 2.184605 2.839231 4.250755 6.095886 6.133522 7.336499 7.396825 8.404726 8.461430 9.821443 3.080486 0.000000 3.452525 4.151792 4.628275 2.726678 2.121362 7.005131 6.394105 7.189016 3.920159 3.486687 2.172755 1.112072 2.157771 5.397891 7.052626 6.586057 8.417263 7.626086 9.232641 8.909695 10.086058 3.815349 2.450217 0.000000 2.054438 3.950991 5.272491 4.552808 2.581984 6.677383 5.271040 6.422237 3.361924 3.839137 3.469416 2.171770 1.100529 4.460410 5.455117 4.593182 6.811594 5.396911 7.355308 6.767946 7.807799 3.956207 3.876230 2.591430 0.000000 2.122307 2.709034 4.609213 4.203414 3.387796 5.807569 4.758036 5.625076 2.816694 3.416367 2.870095 2.170120 1.106744 4.201153 5.130621 4.605204 6.410545 5.558770 7.105080 6.763595 7.913388 4.024956 2.744079 2.397161 1.809857 0.000000 2.411236 3.382035 3.794613 5.407514 4.602804 3.668029 2.113961 3.345359 2.178439 3.082569 4.376636 4.524938 3.866815 1.099628 2.687092 2.750536 3.957282 4.034228 4.928466 4.991816 6.406732 2.915194 4.892335 5.594547 4.285537 4.471079 0.000000 3.288445 3.009796 2.516568 4.916662 5.086628 2.262151 2.079003 2.559153 2.166550 2.552711 4.063933 4.812004 4.544053 1.105748 3.364425 4.026344 4.404206 5.390907 5.674748 6.118281 7.616606 2.652200 4.427895 5.843849 5.286256 4.979085 1.809809 0.000000 2.755017 0.992462 3.664975 5.200755 5.336425 3.044680 2.344325 2.715094 2.025008 3.254421 3.820534 4.281944 3.454301 2.597014 3.061421 3.450299 4.087130 4.661043 5.137506 5.407063 6.807278 4.119855 3.456985 4.924009 4.322076 3.099392 3.440422 3.244390 0.000000 3.918997 2.375788 0.994997 3.532954 4.972499 2.677853 3.697092 3.577095 2.518498 2.014931 2.873917 4.231858 4.474224 3.023755 5.076376 5.701606 6.083655 7.097464 7.399870 7.870498 9.369223 2.855723 2.759462 4.956928 5.517738 4.570779 3.978141 2.587616 3.086258 0.000000 4.683417 4.318569 2.396882 0.993185 3.563241 5.681309 6.178494 6.477786 3.982052 2.500666 2.002111 3.260537 4.479569 4.998050 7.397994 7.559820 8.641150 8.912154 9.832681 9.984404 11.412093 2.738012 2.475736 3.662408 5.335710 4.862666 5.494821 4.689506 5.300759 3.076439 0.000000 3.829539 4.999438 4.201221 2.182267 0.995550 7.047590 6.542031 7.402822 4.121510 3.136994 2.473691 1.981209 3.271232 5.186341 7.349009 6.962380 8.753852 8.096233 9.662282 9.400055 10.645722 2.728997 3.479698 2.453576 3.544133 4.117454 5.131081 5.336933 5.856657 4.956367 2.979998 0.000000 2.270284 3.585836 5.361098 6.442637 5.123190 4.869154 2.704218 4.062972 2.949614 4.354252 5.122184 4.756279 3.453148 2.704688 2.184984 1.095534 3.450336 2.178995 3.914523 3.458234 4.736293 4.492228 5.384331 5.594834 3.535393 3.741112 2.333909 3.791800 3.236433 5.305923 6.789503 5.946631 0.000000 5.774306 5.140993 6.520142 8.892665 8.667234 3.658511 2.702972 2.468106 5.220194 6.483740 7.671429 8.083054 7.071816 4.110358 2.178965 3.444087 1.092327 3.912787 2.178340 3.459619 4.735317 6.853548 7.601663 8.947724 7.574018 7.026265 4.430253 4.457050 4.368247 6.008379 8.778643 9.226702 4.351595 0.000000 4.598389 5.850250 7.842522 8.822593 7.170328 6.883462 4.636413 5.814316 5.425506 6.837259 7.492079 6.890602 5.448351 5.052493 3.431526 2.165165 3.917000 1.096481 3.427355 2.177268 2.766180 6.919484 7.695336 7.574449 5.158091 5.580310 4.552207 6.083791 5.282934 7.729099 9.240440 8.084380 2.492637 5.009192 0.000000 7.016762 6.900025 8.676353 10.736955 10.009998 6.091268 4.639183 4.839018 6.922485 8.354200 9.411792 9.486501 8.219083 5.930769 3.430760 3.915754 2.162825 3.425958 1.096561 2.178794 2.761220 8.644560 9.367868 10.287329 8.441296 8.135970 5.918571 6.529348 6.026548 8.224017 10.783020 10.726807 5.011062 2.496484 4.338609 0.000000 7.817578 8.347780 10.268466 11.917425 10.641230 8.173034 6.306158 6.913098 8.169001 9.642260 10.567596 10.285190 8.879545 7.314199 4.888654 4.614773 4.116267 3.425050 2.730867 2.180235 1.104248 9.786850 10.640165 11.029409 8.785340 8.874097 6.983420 8.094211 7.529156 9.958209 12.135800 11.479051 5.564454 4.820955 3.750969 2.530370 0.000000 7.039499 8.003304 9.992189 11.252653 9.655572 8.430412 6.309549 7.217158 7.689918 9.140311 9.913332 9.393192 7.948037 7.045777 4.892784 4.116228 4.622305 2.721966 3.437184 2.181252 1.103947 9.213642 10.065852 10.077889 7.663773 8.007813 6.562502 7.960863 7.285407 9.793680 11.601932 10.555271 4.818253 5.571829 2.515902 3.763435 1.787100 0.000000 7.327817 7.798502 10.077795 11.463551 10.166682 8.207163 6.280336 6.941297 7.812865 9.342046 10.046241 9.652509 8.164503 7.275012 4.867493 4.364015 4.345133 3.101872 3.074274 2.175695 1.107637 9.618078 10.003294 10.257127 8.032362 7.990061 7.051156 8.190555 6.948608 9.711125 11.774801 11.056414 5.193435 5.176468 3.223157 3.175736 1.779873 1.780676 0.000000 0.6007789 0.1672227 0.1375226 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= 238 238 238 238 238 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 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= 13203 NPrTT= 67656 LenC2= 11377 LenP2D= 36229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.65D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.20320688599 -1065.08674674408 0.116460141911 -1065.39607895071 -0.309332206623 -1065.30685793055 0.089221020155 -1065.57547502173 -0.268617091181 -1065.61561084847 -0.040135826742 -1065.61770666136 -0.002095812886 -1065.61814103595 -0.000434374585 -1065.61817694155 -0.000035905608 -1065.61818238835 -0.000005446801 -1065.61807105514 0.000111333217 -1065.61807134654 -0.000000291404 -1065.61807133945 0.000000007095 -1065.61807151422 -0.000000174769 -1065.61807152194 -0.000000007720 -1065.61807152217 -0.000000000236 -1065.61807152242 -0.000000000244 -1065.61807152239 0.000000000021 -1065.61807152 18 1.061826270451e+03 -6.115690792467e+03 2.177662003676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61966281e-01 -9.09847909e-01 3.61660802e-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 8 8 8 8 8 8 7 7 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 -0.010829775 -0.006937065 -0.022275163 0.008127937 0.015285621 0.025721361 0.010061975 0.029555461 0.004203236 0.022428115 0.003948215 -0.010935245 0.002823134 -0.003992187 -0.025097806 0.101954900 0.063827155 -0.013366862 0.001434744 -0.048385927 -0.027820274 -0.106874707 -0.027516071 0.034134762 0.003868813 -0.003516856 -0.015245807 -0.007996756 -0.014077455 -0.004081264 -0.008002285 -0.007065700 0.003978791 -0.002155514 -0.006606038 0.011607165 0.000617776 -0.013933246 0.006894725 0.005625935 0.014200702 -0.016332685 0.007915507 0.014155530 0.002166640 0.012120268 -0.004171957 -0.000301454 0.002228897 0.011076167 0.001874482 -0.002092070 -0.002845205 -0.000564278 -0.002813309 0.001919810 0.000522673 -0.005256186 -0.004645934 -0.000990543 -0.010936335 -0.006724361 0.000398866 -0.003435776 -0.005499816 0.010116076 -0.008545473 -0.001650650 -0.003474531 -0.005458717 0.005074876 0.004804902 0.008109208 -0.000155985 0.008142629 0.003788736 -0.004266514 0.002659912 0.001072616 0.003893967 0.010654705 -0.005254742 -0.004722494 0.008511430 -0.006096128 0.001574737 -0.000124761 -0.001350276 -0.000688348 -0.000873414 0.000468632 0.002226880 0.000911872 -0.000519835 0.001492771 0.003970946 0.000141549 0.002295861 -0.001058603 0.002441289 0.001654359 -0.000290095 -0.000403649 -0.004236029 -0.000256224 -0.004025576 0.001442830 -0.000393088 -0.002652501 0.002935651 -0.000910845 0.001530239 -0.003634559 -0.001018445 -0.002060657 -0.001288197 0.004136214 0.106874707 0.018098189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.64718532786 -1065.64721594360 -0.000030615746 -1065.64721389986 0.000002043747 -1065.64721627968 -0.000002379826 -1065.64721650376 -0.000000224075 -1065.64721655282 -0.000000049059 -1065.64721655695 -0.000000004136 -1065.64721655743 -0.000000000473 -1065.64721655746 -0.000000000029 -1065.64721655739 0.000000000061 -1065.64721656 10 1.060833567902e+03 -6.071288220021e+03 2.156057757734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797154 -18.796872 -18.790528 -18.775303 -18.773525 -18.757161 -14.124178 -14.092364 -10.034141 -9.967570 -9.967506 -9.964058 -9.963148 -9.959586 -9.958898 -9.929518 -9.920465 -9.919317 -9.918302 -9.918044 -9.902734 -1.057637 -0.998700 -0.955964 -0.943280 -0.930748 -0.919362 -0.901209 -0.791648 -0.737101 -0.723757 -0.716350 -0.694294 -0.678935 -0.648394 -0.607549 -0.595781 -0.574391 -0.562830 -0.545234 -0.523417 -0.501044 -0.485112 -0.484020 -0.475043 -0.464822 -0.460145 -0.445445 -0.432552 -0.426395 -0.419296 -0.409972 -0.400343 -0.396461 -0.388543 -0.385647 -0.383482 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105.845786 105.841406 1.060833567902D+03 PT3516.900S Fri Nov 3 09:19:51 2017 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 O O O O O N N 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 -0.278469 -0.448551 -0.424566 -0.467667 -0.448374 -0.215866 -0.202725 0.024946 0.287053 -0.221295 -0.170629 -0.060489 -0.345219 -0.573753 0.445527 -0.359701 -0.383390 -0.427547 -0.388409 0.475890 -0.819625 0.280142 0.251792 0.215200 0.242383 0.202549 0.276416 0.290682 0.373502 0.369225 0.371981 0.366166 0.318595 0.265623 0.240765 0.241742 0.228256 0.228831 0.239008 0.00000 -18.75716 -14.12418 -14.09236 -10.03414 -9.96757 -9.96751 -9.96406 -9.96315 -9.95959 -9.95890 -9.92952 -9.92046 -9.91932 -9.91830 -9.91804 -9.90273 -1.05764 -0.99870 -0.95596 -0.94328 -0.93075 -0.91936 -0.90121 -0.79165 -0.73710 -0.72376 -0.71635 -0.69429 -0.67893 -0.64839 -0.60755 -0.59578 -0.57439 -0.56283 -0.54523 -0.52342 -0.50104 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79715 -18.79687 -18.79053 -18.77530 -18.77352 -18.75716 -14.12418 -14.09236 -10.03414 -9.96757 -9.96751 -9.96406 -9.96315 -9.95959 -9.95890 -9.92952 -9.92046 -9.91932 -9.91830 -9.91804 -9.90273 -1.05764 -0.99870 -0.95596 -0.94328 -0.93075 -0.91936 -0.90121 -0.79165 -0.73710 -0.72376 -0.71635 -0.69429 -0.67893 -0.64839 -0.60755 -0.59578 -0.57439 -0.56283 -0.54523 -0.52342 -0.50104 -0.48511 -0.48402 -0.47504 -0.46482 -0.46014 -0.44544 -0.43255 -0.42640 -0.41930 -0.40997 -0.40034 -0.39646 -0.38854 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13240 0.85929 0.94275 0.92563 1.17869 0.95667 1.27533 0.40045 0.16425 0.44555 1.13232 0.85944 0.94100 0.91809 1.11173 1.31123 1.02592 0.33696 0.52145 0.29397 1.13233 0.85947 0.94246 0.92190 1.26480 1.00782 1.16980 0.49033 0.29654 0.36509 1.13232 0.85950 0.94063 0.91858 1.07480 1.07884 1.29116 0.36442 0.31590 0.49451 1.13234 0.85947 0.94397 0.92191 1.14150 1.27804 1.02100 0.35486 0.49044 0.30473 1.13271 0.85891 0.98775 0.93096 1.01611 1.17833 1.10604 0.25758 0.38646 0.40095 1.15941 0.83069 0.83955 0.75810 0.99129 0.95982 1.05833 0.19374 0.10353 0.31695 1.16052 0.82956 0.96084 0.87370 1.00332 0.81461 0.85944 0.10613 0.11361 0.23301 1.17463 0.81381 0.76305 0.44184 0.93129 0.75488 0.74828 0.07570 0.03319 0.00595 1.17439 0.81396 0.74044 0.55246 0.87276 0.73138 0.96304 0.07137 0.02553 0.23346 1.17441 0.81400 0.73879 0.56169 0.73627 0.89840 0.92375 0.03103 0.08440 0.20200 1.17442 0.81408 0.74282 0.55301 0.91091 0.88892 0.75707 0.10898 0.10668 0.00975 1.17440 0.81407 0.74646 0.61933 0.81344 0.85562 0.92345 0.07805 0.14041 0.17472 1.17423 0.81412 0.72609 0.71445 0.82331 0.96651 0.87730 0.07858 0.25077 0.14384 1.17437 0.81411 0.76354 0.31913 0.82728 0.91431 0.83848 -0.11920 -0.15566 0.20599 1.17435 0.81403 0.75190 0.55594 0.95589 0.89980 0.77176 0.13507 0.05251 0.24234 1.17435 0.81406 0.75185 0.54714 0.89801 0.95316 0.77148 0.05361 0.18251 0.22545 1.17439 0.81403 0.75078 0.56583 0.90728 0.93437 0.76944 0.04860 0.19709 0.24037 1.17440 0.81405 0.75172 0.55979 0.92935 0.91460 0.76673 0.17002 0.04068 0.24419 1.17443 0.81405 0.75970 0.39048 0.90325 0.90802 0.75630 -0.13951 -0.20480 0.18861 1.17419 0.81433 0.72343 0.73095 0.88587 0.92037 0.92673 0.16959 0.22611 0.23291 0.51153 0.20854 0.51261 0.23832 0.51307 0.27172 0.51159 0.24506 0.51134 0.27458 0.50650 0.21452 0.49948 0.19377 0.47754 0.15174 0.47189 0.15379 0.47523 0.15378 0.47520 0.15939 0.50714 0.18559 0.51132 0.21498 0.51543 0.24855 0.51537 0.24852 0.50949 0.26276 0.50988 0.26194 0.50622 0.25488 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 O O O O O N N 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 -0.281006 -0.452111 -0.450530 -0.470682 -0.448265 -0.255809 -0.211409 0.045265 0.257389 -0.178783 -0.164742 -0.066652 -0.339943 -0.569197 0.417649 -0.353595 -0.371620 -0.402186 -0.365528 0.449472 -0.804486 0.279930 0.249067 0.215203 0.243350 0.214085 0.278977 0.306756 0.370718 0.374316 0.370996 0.365414 0.307273 0.273704 0.236019 0.236112 0.227754 0.228188 0.238906 0.00000 -1.26890154e+00 -9.04660511e-01 5.04663144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2252 -2.2994 1.2827 4.1635 -112.8090 -133.1123 -124.3275 4.4442 2.7536 -6.1994 10.6073 -9.6961 -0.9112 4.4442 2.7536 -6.1994 -134.0003 2.7449 13.7322 -34.9865 22.5724 22.1904 5.6138 20.6534 18.0242 -11.0293 -7129.4179 -2059.1273 -385.0583 287.6912 118.3061 160.7756 -129.3923 198.4424 -81.2898 -1531.2387 -1338.8653 -413.0015 -35.1872 143.9686 48.9158 0 -1065.6472166 4.475E-9 6.003E-5 7.8862726,-7.2087879,-0.6774847,3.3041315,2.0471995,-4.609101 C01 [X(C13H18N2O6)] -1.2689015 -0.9046605 0.5046631 @ 0.000001317 -0.000119844 -0.000040141 -0.000021291 0.000001372 -0.000080215 -0.000015759 0.000033102 -0.000028202 -0.000044111 -0.000057118 -0.000014123 0.000000516 -0.000000753 0.000027156 -0.000139575 -0.000143680 -0.000013547 0.000034916 -0.000317817 -0.000118541 0.000085135 0.000363449 0.000160264 0.000004627 0.000121810 0.000094912 0.000021203 -0.000040031 -0.000018305 0.000016202 0.000031497 0.000038794 -0.000004718 0.000014741 -0.000028867 -0.000015287 0.000052872 0.000049349 -0.000033970 -0.000016026 0.000037126 0.000031916 0.000003396 0.000020485 0.000027815 0.000040518 0.000011270 -0.000048532 -0.000003452 -0.000007782 -0.000037872 0.000035593 -0.000025163 0.000037135 0.000019811 0.000031586 0.000026134 -0.000023328 -0.000004652 -0.000011726 -0.000011737 -0.000002286 -0.000000933 0.000038931 -0.000003785 -0.000002369 -0.000019863 0.000004688 0.000009541 -0.000003381 -0.000016923 0.000003445 -0.000010643 -0.000023098 -0.000012562 -0.000006111 -0.000013534 -0.000002676 -0.000033105 -0.000011788 0.000026378 0.000015298 0.000011940 -0.000017317 -0.000002147 0.000006692 0.000014410 -0.000028500 0.000043952 -0.000017264 -0.000005314 0.000000806 0.000039660 0.000011473 -0.000040693 0.000020683 0.000016225 -0.000031411 0.000004448 0.000003703 0.000006118 0.000006725 0.000007210 -0.000009286 0.000003114 0.000001864 0.000003686 0.000007196 -0.000002149 -0.000020000 0.000013621 0.000004663 0.000013606 -0.000010175 0.000027473 -0.000010091 280.1488999999998 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000198701 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24982.inp" -scrdir="/scratch/" chk=000198701-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 000198701 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000082 0.163736 0.027715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.562708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.7496792666 246 576 246 79 79 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 0 280.1488999999998 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418764 0.000000 3.769900 2.853142 0.000000 4.225811 4.214967 2.890794 0.000000 3.062902 4.571225 4.323408 2.735631 0.000000 4.692268 3.173468 3.316278 6.069604 6.822461 0.000000 3.291387 2.797392 4.047127 6.229839 6.029366 2.265623 0.000000 4.444406 3.200268 4.170013 6.705689 7.011093 1.283436 1.412619 0.000000 1.462389 1.459921 2.503317 3.819058 3.648699 3.376109 2.548728 3.397945 0.000000 2.460223 2.380386 1.465036 2.457033 3.025399 3.926920 3.803487 4.389663 1.544561 0.000000 2.914102 2.856387 2.464842 1.468493 2.460797 5.154353 5.022039 5.594066 2.529648 1.539674 0.000000 2.527042 3.487994 3.825747 2.411421 1.463332 6.154340 5.468936 6.327472 2.966237 2.534033 1.540611 0.000000 1.484558 2.948706 4.292306 3.776548 2.442212 5.785610 4.633905 5.651417 2.478687 2.913303 2.524002 1.533523 0.000000 2.414836 2.514660 3.035022 5.017261 4.740709 2.683340 1.477350 2.503882 1.557392 2.566190 3.921790 4.374435 3.795273 0.000000 3.731809 3.739026 5.402311 7.324383 6.690659 3.561804 1.440828 2.420795 3.512011 4.938850 6.026858 6.172288 5.054911 2.569989 0.000000 3.242640 4.028211 5.883251 7.304806 6.173601 4.726728 2.473862 3.705537 3.604777 5.076986 5.967374 5.753141 4.454793 3.013965 1.417525 0.000000 5.141440 4.882902 6.514197 8.636620 8.108448 4.067599 2.479216 2.805096 4.845643 6.232411 7.349493 7.562875 6.427500 3.814690 1.419192 2.455895 0.000000 4.427193 5.318623 7.292204 8.600362 7.242028 5.975960 3.761156 4.846597 4.974689 6.445082 7.249246 6.870824 5.470165 4.407343 2.443335 1.410956 2.820563 0.000000 5.942100 5.978391 7.801254 9.741237 8.929926 5.471169 3.761522 4.201491 5.922315 7.376779 8.407221 8.424755 7.147989 4.981751 2.441539 2.819251 1.407499 2.429272 0.000000 5.677548 6.192737 8.170599 9.755998 8.577611 6.317000 4.293662 5.076712 6.007966 7.499664 8.394334 8.151643 6.765631 5.253863 2.852845 2.469558 2.470194 1.417484 1.420739 0.000000 6.972049 7.606827 9.663414 11.131044 9.776854 7.809413 5.811166 6.554773 7.440396 8.934961 9.758543 9.388575 7.945482 6.741104 4.370391 3.862339 3.859717 2.558639 2.557832 1.517691 0.000000 2.706386 3.344492 2.063690 2.663175 2.689407 4.495014 4.189194 4.923074 2.165832 1.103605 2.167903 2.776079 3.256972 2.757963 5.240237 5.269683 6.555724 6.596932 7.651176 7.700492 9.106804 0.000000 3.321528 2.512363 2.720898 2.131546 3.415353 5.033171 5.089395 5.477333 2.790293 2.171968 1.107855 2.184605 2.839231 4.250755 6.095886 6.133522 7.336499 7.396825 8.404726 8.461430 9.821442 3.080486 0.000000 3.452525 4.151791 4.628274 2.726678 2.121361 7.005132 6.394105 7.189015 3.920159 3.486686 2.172754 1.112072 2.157771 5.397891 7.052625 6.586056 8.417263 7.626086 9.232641 8.909695 10.086057 3.815349 2.450216 0.000000 2.054437 3.950990 5.272490 4.552808 2.581984 6.677382 5.271040 6.422237 3.361923 3.839136 3.469416 2.171770 1.100528 4.460410 5.455116 4.593181 6.811593 5.396910 7.355308 6.767945 7.807799 3.956207 3.876229 2.591430 0.000000 2.122308 2.709034 4.609213 4.203414 3.387795 5.807569 4.758036 5.625076 2.816694 3.416366 2.870095 2.170120 1.106743 4.201153 5.130620 4.605203 6.410545 5.558770 7.105081 6.763595 7.913388 4.024956 2.744079 2.397161 1.809857 0.000000 2.411236 3.382035 3.794613 5.407514 4.602804 3.668029 2.113961 3.345359 2.178439 3.082570 4.376636 4.524938 3.866815 1.099628 2.687091 2.750535 3.957282 4.034228 4.928466 4.991816 6.406731 2.915194 4.892335 5.594547 4.285536 4.471078 0.000000 3.288445 3.009795 2.516568 4.916661 5.086628 2.262151 2.079003 2.559154 2.166549 2.552711 4.063933 4.812004 4.544053 1.105748 3.364425 4.026344 4.404206 5.390908 5.674749 6.118281 7.616605 2.652200 4.427895 5.843849 5.286255 4.979085 1.809810 0.000000 2.755017 0.992462 3.664975 5.200754 5.336424 3.044680 2.344325 2.715094 2.025008 3.254421 3.820534 4.281943 3.454301 2.597015 3.061422 3.450298 4.087130 4.661043 5.137507 5.407064 6.807278 4.119855 3.456985 4.924008 4.322075 3.099392 3.440422 3.244390 0.000000 3.918997 2.375788 0.994996 3.532953 4.972498 2.677854 3.697092 3.577096 2.518498 2.014931 2.873916 4.231858 4.474224 3.023755 5.076376 5.701606 6.083655 7.097464 7.399871 7.870498 9.369223 2.855722 2.759463 4.956928 5.517737 4.570778 3.978141 2.587616 3.086259 0.000000 4.683417 4.318569 2.396882 0.993184 3.563241 5.681309 6.178494 6.477786 3.982051 2.500665 2.002111 3.260537 4.479569 4.998050 7.397994 7.559820 8.641150 8.912154 9.832681 9.984404 11.412093 2.738012 2.475736 3.662408 5.335710 4.862666 5.494821 4.689506 5.300759 3.076439 0.000000 3.829540 4.999438 4.201221 2.182268 0.995551 7.047591 6.542032 7.402823 4.121510 3.136994 2.473692 1.981210 3.271232 5.186342 7.349009 6.962380 8.753853 8.096233 9.662283 9.400055 10.645722 2.728998 3.479699 2.453576 3.544134 4.117455 5.131082 5.336934 5.856658 4.956368 2.979999 0.000000 2.270283 3.585836 5.361098 6.442637 5.123190 4.869154 2.704218 4.062972 2.949614 4.354252 5.122184 4.756278 3.453148 2.704688 2.184984 1.095534 3.450337 2.178996 3.914523 3.458234 4.736293 4.492227 5.384330 5.594834 3.535392 3.741112 2.333908 3.791800 3.236433 5.305922 6.789503 5.946632 0.000000 5.774306 5.140993 6.520142 8.892664 8.667234 3.658511 2.702972 2.468106 5.220194 6.483740 7.671429 8.083054 7.071817 4.110358 2.178966 3.444087 1.092327 3.912788 2.178340 3.459619 4.735317 6.853548 7.601664 8.947724 7.574018 7.026265 4.430253 4.457050 4.368248 6.008380 8.778643 9.226703 4.351595 0.000000 4.598389 5.850250 7.842522 8.822593 7.170328 6.883462 4.636413 5.814316 5.425506 6.837259 7.492079 6.890602 5.448352 5.052493 3.431526 2.165165 3.917000 1.096480 3.427355 2.177268 2.766180 6.919484 7.695336 7.574449 5.158091 5.580311 4.552207 6.083791 5.282935 7.729099 9.240440 8.084381 2.492637 5.009192 0.000000 7.016762 6.900024 8.676353 10.736954 10.009998 6.091268 4.639182 4.839017 6.922485 8.354200 9.411791 9.486501 8.219083 5.930769 3.430760 3.915754 2.162825 3.425958 1.096560 2.178794 2.761219 8.644560 9.367867 10.287328 8.441295 8.135970 5.918571 6.529348 6.026548 8.224016 10.783019 10.726807 5.011062 2.496483 4.338608 0.000000 7.817577 8.347780 10.268466 11.917425 10.641230 8.173034 6.306158 6.913097 8.169001 9.642260 10.567596 10.285189 8.879546 7.314198 4.888654 4.614773 4.116267 3.425050 2.730867 2.180235 1.104248 9.786850 10.640165 11.029409 8.785339 8.874098 6.983419 8.094211 7.529157 9.958209 12.135800 11.479051 5.564454 4.820954 3.750969 2.530370 0.000000 7.039498 8.003304 9.992189 11.252652 9.655572 8.430412 6.309549 7.217158 7.689919 9.140311 9.913332 9.393192 7.948038 7.045777 4.892784 4.116229 4.622305 2.721965 3.437184 2.181252 1.103948 9.213642 10.065852 10.077889 7.663772 8.007813 6.562502 7.960863 7.285408 9.793680 11.601932 10.555271 4.818253 5.571829 2.515902 3.763436 1.787100 0.000000 7.327816 7.798502 10.077795 11.463551 10.166682 8.207163 6.280336 6.941297 7.812866 9.342047 10.046241 9.652509 8.164503 7.275012 4.867494 4.364015 4.345133 3.101871 3.074273 2.175695 1.107637 9.618078 10.003294 10.257126 8.032361 7.990061 7.051156 8.190555 6.948609 9.711125 11.774801 11.056414 5.193435 5.176468 3.223157 3.175736 1.779873 1.780676 0.000000 C13H18N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:21,18,19,16,17,13,14,20,15,12,11,10,9,8,7,5,4,3,2,6,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,14.2,20.1/rA:39OOOOOO1NN2CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s2;s3s9;s4s10;s5s11;s1s12;s7s9;s7;s15;s15;s16;s17;s18s19;s20;s10;s11;s12;s13;s13;s14;s14;s2;s3;s4;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6007789 0.1672227 0.1375226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11377 LenP2D= 36229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.65D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.21944992588 -1064.57031618192 0.649133743967 -1065.36161351360 -0.791297331682 -1065.54978390390 -0.188170390306 -1065.54031520411 0.009468699796 -1065.64215805694 -0.101842852835 -1065.64664070444 -0.004482647501 -1065.64707847196 -0.000437767515 -1065.64724335070 -0.000164878736 -1065.64724879859 -0.000005447895 -1065.64716162218 0.000087176414 -1065.64716135025 0.000000271928 -1065.64716200789 -0.000000657645 -1065.64716194844 0.000000059451 -1065.64716216277 -0.000000214325 -1065.64716216816 -0.000000005390 -1065.64716216856 -0.000000000403 -1065.64716216856 0.000000000001 -1065.64716216858 -0.000000000022 -1065.64716217 19 1.060833816625e+03 -6.071288446487e+03 2.156057788426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.47D+02 1.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.27D+02 2.55D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.18D-01 8.26D-02. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.08D-04 1.83D-03. 86 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.56D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.52D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.10D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.421 26.387 196.157 -8.201 2.886 108.555 391.838 86.050 440.333 -14.701 26.174 189.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3579.800S Fri Nov 3 09:35:10 2017 -18.79716 -18.79687 -18.79051 -18.77531 -18.77353 -18.75716 -14.12417 -14.09236 -10.03413 -9.96757 -9.96750 -9.96406 -9.96315 -9.95959 -9.95890 -9.92952 -9.92046 -9.91931 -9.91830 -9.91804 -9.90274 -1.05764 -0.99870 -0.95597 -0.94328 -0.93075 -0.91936 -0.90121 -0.79165 -0.73710 -0.72376 -0.71635 -0.69429 -0.67893 -0.64839 -0.60755 -0.59578 -0.57439 -0.56283 -0.54523 -0.52342 -0.50104 -0.48511 -0.48402 -0.47504 -0.46482 -0.46014 -0.44544 -0.43255 -0.42639 -0.41930 -0.40997 -0.40034 -0.39646 -0.38854 -0.38565 -0.38348 -0.37303 -0.36780 -0.35485 -0.35159 -0.34549 -0.34264 -0.33615 -0.32979 -0.32297 -0.31090 -0.30323 -0.29389 -0.28507 -0.27588 -0.26703 -0.25555 -0.24241 -0.24074 -0.22940 -0.21822 -0.21237 -0.20358 -0.11789 -0.05313 -0.03886 0.01840 0.02815 0.03998 0.05751 0.06648 0.07508 0.08174 0.09011 0.09095 0.09287 0.09844 0.10330 0.11126 0.11920 0.12238 0.12377 0.13164 0.13452 0.14364 0.14599 0.14823 0.15271 0.16119 0.16264 0.16915 0.17410 0.18187 0.18415 0.19301 0.19812 0.20550 0.21416 0.21534 0.22771 0.23190 0.23837 0.24448 0.25546 0.26685 0.28146 0.29134 0.29965 0.30841 0.31173 0.32148 0.32664 0.33567 0.34004 0.34436 0.35048 0.35844 0.36136 0.36274 0.37376 0.38005 0.38279 0.39111 0.39367 0.40449 0.41154 0.41828 0.42006 0.42548 0.42988 0.44048 0.44159 0.45581 0.47346 0.48463 0.49048 0.50012 0.50714 0.51472 0.52459 0.53611 0.54897 0.56197 0.60198 0.60859 0.61278 0.62594 0.63706 0.64857 0.65511 0.65877 0.67487 0.69656 0.70815 0.72370 0.74534 0.75710 0.77810 0.79407 0.80603 0.81260 0.82213 0.85029 0.87376 0.88009 0.88446 0.89866 0.90589 0.92511 0.92694 0.93274 0.94828 0.96371 0.96841 0.97085 0.99025 0.99871 1.00748 1.01453 1.02556 1.02976 1.04527 1.05184 1.06535 1.07592 1.09068 1.11064 1.12120 1.15169 1.17298 1.18099 1.19545 1.21147 1.24571 1.25312 1.26773 1.30639 1.31196 1.37528 1.41645 1.43874 1.49910 1.56412 1.66725 1.68036 1.72522 1.76184 1.79344 1.84502 22.28349 22.39834 22.50235 22.53368 22.56150 22.56870 22.59840 22.60809 22.63047 22.64169 22.64674 22.70049 22.77336 31.31615 31.49078 41.48154 41.50092 41.50741 41.52638 41.54694 41.58047 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 O O O O O N N 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 -0.281075 -0.452165 -0.450549 -0.470625 -0.448260 -0.255797 -0.211392 0.045241 0.257810 -0.178608 -0.165208 -0.066438 -0.340146 -0.569346 0.417721 -0.353816 -0.371613 -0.402167 -0.365506 0.449436 -0.804565 0.279848 0.249126 0.215179 0.243435 0.214054 0.278988 0.306790 0.370711 0.374322 0.370995 0.365403 0.307400 0.273745 0.236043 0.236119 0.227774 0.228206 0.238932 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 O O O O O O N N C C C C C C C C C C C C C -0.281075 -0.081454 -0.076227 -0.099630 -0.082858 -0.255797 -0.211392 0.045241 0.257810 0.101240 0.083917 0.148741 0.117342 0.016431 0.417721 -0.046416 -0.097867 -0.166124 -0.129387 0.449436 -0.109654 0.00000 -1.25376737e+00 -9.23528244e-01 5.08029121e-01 2.41421002e+02 2.63873071e+01 1.96156596e+02 -8.20080662e+00 2.88600040e+00 1.08554627e+02 -9.8724 -5.6530 -0.0007 -0.0005 0.0008 0.6400 22.9265 33.9027 44.8023 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 22.6142 33.8000 44.6978 50.8621 75.5494 90.7982 112.4062 117.3405 136.7549 182.3349 204.6491 216.2781 220.5775 240.4269 260.9078 288.5582 305.0406 324.1606 345.9948 350.4537 368.3185 390.0885 394.2469 405.0934 409.2956 424.5551 444.6209 471.6778 501.2127 507.7808 519.7588 526.2519 549.4070 584.0776 599.3277 634.8015 685.7477 714.9393 736.4044 748.7356 777.5972 797.5031 819.2979 829.6414 853.1847 853.8209 879.8014 903.0360 932.2742 965.7714 983.5867 986.6708 990.8245 1000.2905 1008.0700 1038.8026 1047.1620 1048.5041 1058.8471 1068.4529 1087.5973 1105.2506 1130.7990 1139.5504 1187.0354 1202.2797 1218.5379 1227.6084 1229.8362 1241.1189 1248.5810 1268.8403 1300.9039 1319.5940 1323.5118 1329.2623 1342.3662 1346.7772 1355.6190 1369.4221 1379.6253 1383.0310 1388.6225 1395.0665 1398.3838 1419.7796 1435.3738 1441.2249 1472.4485 1473.9549 1506.5573 1583.1111 1620.2402 2953.1230 2976.1505 3006.6780 3013.5417 3014.3108 3057.4286 3063.6853 3087.3117 3111.6470 3114.0828 3126.2633 3131.2515 3145.2773 3183.4703 3497.7775 3512.8700 3534.0315 3534.8728 5.7956 4.9673 1.0501 3.7572 6.3519 5.1044 6.3305 7.4557 5.5772 6.3005 5.4188 5.6347 4.4737 5.4044 5.6117 4.6238 4.5533 3.8114 3.1461 2.5958 2.7678 3.6992 4.9259 1.7538 2.9171 2.0808 1.3205 4.0836 1.5518 1.5926 1.7338 2.2929 4.9129 4.2293 5.3685 6.7280 5.0614 3.3696 3.6395 5.6896 4.5880 4.1859 4.5831 1.5024 1.2620 4.2655 4.0456 2.2216 3.4561 1.3156 1.4608 2.2145 1.9270 3.6567 3.4025 3.5749 1.5849 3.0267 3.2375 3.0278 2.5463 2.2889 3.4837 1.4808 1.1918 1.1542 1.1512 2.5046 1.3703 1.7704 1.2670 1.2217 1.6059 1.5254 1.3798 1.7052 3.3343 1.3144 1.2551 1.3727 3.9719 1.6660 1.6040 1.6812 1.2217 2.4310 1.1971 1.0869 1.1139 1.0543 2.5331 6.3822 6.1070 1.0831 1.0389 1.0734 1.0764 1.0632 1.0946 1.0856 1.0999 1.1005 1.0989 1.0889 1.0904 1.0974 1.0945 1.0646 1.0655 1.0654 1.0654 0.0017 0.0033 0.0012 0.0057 0.0214 0.0248 0.0471 0.0605 0.0615 0.1234 0.1337 0.1553 0.1282 0.1841 0.2251 0.2268 0.2496 0.2360 0.2219 0.1878 0.2212 0.3316 0.4511 0.1696 0.2879 0.2210 0.1538 0.5353 0.2297 0.2419 0.2760 0.3741 0.8737 0.8501 1.1361 1.5974 1.4023 1.0148 1.1628 1.8793 1.6345 1.5686 1.8126 0.6093 0.5413 1.8321 1.8450 1.0674 1.7698 0.7230 0.8327 1.2702 1.1146 2.1557 2.0372 2.2729 1.0240 1.9605 2.1386 2.0365 1.7746 1.6474 2.6246 1.1329 0.9895 0.9830 1.0072 2.2239 1.2212 1.6067 1.1637 1.1588 1.6013 1.5650 1.4241 1.7752 3.5400 1.4046 1.3590 1.5167 4.4542 1.8776 1.8223 1.9278 1.4075 2.8872 1.4531 1.3301 1.4230 1.3496 3.3875 9.4241 9.4457 5.5654 5.4219 5.7172 5.7595 5.6915 6.0288 6.0034 6.1765 6.2780 6.2787 6.2704 6.2992 6.3961 6.5353 7.6742 7.7468 7.8400 7.8432 4.4949 2.2702 0.6487 1.2750 2.9110 0.2865 3.8797 1.5395 1.3457 10.1104 3.0916 2.6695 4.1735 18.4193 1.4933 3.3343 9.1131 1.2452 15.3603 6.9968 21.3323 10.4167 12.7436 54.8708 2.7376 20.3088 57.1479 16.4105 98.9472 104.9858 157.7641 143.6027 33.0661 34.3799 3.9308 0.7804 17.0216 0.8958 12.0112 37.2948 30.8947 11.6873 20.1387 47.0568 10.2296 53.5835 95.6955 15.8069 77.8361 4.3947 3.6218 20.2492 15.2346 56.4104 34.9338 119.5884 19.3970 74.6436 8.0912 64.6248 70.6107 12.8564 20.8102 8.3694 9.2121 14.2800 53.2828 8.2471 39.4782 24.6295 47.4037 32.0630 9.2503 47.1332 12.1303 30.2245 127.5627 33.6688 3.5751 70.4554 22.7833 12.4110 15.5684 17.5493 13.0887 2.8029 21.3873 10.5509 16.1263 12.9425 82.4954 0.7517 2.8243 46.0115 33.5830 12.5943 63.5502 3.5743 21.8051 10.3137 16.0653 8.2863 0.1482 19.7432 12.7468 16.9321 1.1249 26.4882 29.4462 17.7577 22.7115 8 8 8 8 8 8 7 7 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 0.04 -0.08 -0.16 -0.13 -0.16 -0.04 -0.08 0.02 0.08 -0.02 0.13 0.20 0.18 0.10 0.00 0.10 -0.07 -0.06 0.01 -0.02 -0.09 0.07 -0.03 -0.07 -0.03 -0.07 -0.06 -0.02 0.01 0.04 -0.04 0.03 0.08 0.04 0.02 -0.01 0.03 -0.08 -0.14 -0.01 -0.07 -0.09 -0.01 0.01 -0.04 -0.03 0.01 -0.02 0.01 0.03 0.00 -0.05 0.03 0.05 0.00 0.06 0.06 -0.03 0.06 0.09 -0.04 0.08 0.17 0.06 0.03 0.04 -0.14 -0.02 0.09 0.00 0.02 0.02 0.11 -0.07 -0.23 -0.06 -0.16 -0.15 -0.03 -0.08 -0.06 0.01 -0.09 -0.12 -0.15 -0.24 -0.08 -0.21 0.02 -0.01 -0.06 0.14 0.24 0.17 0.17 0.09 -0.05 -0.02 -0.05 0.04 0.04 -0.02 -0.07 0.03 0.07 0.02 0.08 0.10 -0.04 0.09 0.19 -0.08 0.07 0.19 0.00 0.12 0.19 0.06 -0.06 0.07 0.05 -0.02 0.02 -0.07 0.01 -0.10 0.02 0.11 -0.10 0.08 0.04 0.00 0.06 -0.11 0.09 -0.01 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