Gaussian 09 GINC-KIMIK2075 CBGUSER 000209694 EM64L-G09RevD.01 11-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,3,1,2/CRV:9.3,11.1/rA:31O1ONCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s1s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30522.inp" -scrdir="/scratch/" chk=000209694.chk nprocshared=4 mem=3GB #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 000209694 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 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 3 31 12 30 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 27 28 29 1.2139 1.4106 1.02 1.4369 1.0202 1.5348 1.5338 1.1075 1.107 1.5344 1.1076 1.1071 1.5342 1.1099 1.1073 1.5353 1.107 1.1068 1.5359 1.1089 1.1082 1.5271 1.1077 1.1076 1.5108 1.1064 1.1136 1.0958 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 12 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 27 27 28 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 31 12 30 30 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 3 10 10 105.0519 113.3566 104.043 120.2241 111.276 109.7382 109.8208 109.928 110.0542 105.882 111.4336 109.8336 109.9224 109.8828 109.9019 105.7083 111.3528 110.0406 110.0543 109.9293 110.0311 105.2592 111.4536 109.9672 110.006 109.7474 109.7721 105.736 111.9992 110.032 109.8481 109.9329 108.9433 105.8965 111.7186 109.8465 109.874 109.705 109.7157 105.8101 111.1758 110.1676 109.8659 111.7461 108.1352 105.5697 111.6298 111.1679 111.6091 107.4195 107.3863 107.3991 118.9197 125.556 115.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 2 2 30 30 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 30 1 10 1 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 55.3939 -172.29 -23.0909 164.3322 -146.9719 40.4512 -179.9071 -57.9016 58.002 -58.0152 63.9903 179.894 57.985 179.9904 -64.1059 -179.6343 58.213 -57.3428 58.5841 -63.5687 -179.1244 -57.6616 -179.8143 64.6299 179.9814 58.042 -58.0213 58.0044 -63.935 -179.9983 -57.916 -179.8553 64.0814 -177.1141 -54.5208 61.6827 -54.8971 67.6962 -176.1003 60.581 -176.8257 -60.6222 179.9824 -58.0371 57.9692 -57.9512 64.0292 -179.9644 57.8499 179.8304 -64.1633 69.0672 -166.4918 -50.5955 -53.5824 70.8586 -173.245 -169.2091 -44.7681 71.1283 -60.105 179.9683 60.0815 177.8331 57.9064 -61.9804 61.9991 -57.9276 -177.8144 -93.5606 78.4494 142.895 -45.095 27.1271 -160.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5358 LenP2D= 17620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.65D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00222 0.00300 0.00308 0.00309 0.00315 0.00320 0.00350 0.00408 0.01269 0.02564 0.03410 0.03412 0.03446 0.03450 0.03478 0.03529 0.04327 0.04760 0.04769 0.04775 0.04785 0.04801 0.04815 0.04912 0.05436 0.05481 0.05562 0.08301 0.08385 0.08401 0.08429 0.08437 0.08609 0.09430 0.12206 0.12250 0.12254 0.12279 0.12288 0.12374 0.12913 0.15307 0.15938 0.16000 0.16016 0.19447 0.21066 0.21668 0.21905 0.21911 0.21918 0.21929 0.22672 0.23105 0.23971 0.26849 0.28733 0.28954 0.29007 0.29057 0.29105 0.29471 0.30010 0.32193 0.32363 0.32702 0.32774 0.32834 0.32843 0.32857 0.32864 0.32884 0.32908 0.32924 0.32929 0.32939 0.33029 0.33381 0.34141 0.34166 0.34453 0.38623 0.40256 0.44331 0.48216 1.02651 RFO step: Lambda=-2.70435161D-07. 1 2 3 0.00152619 0.00000307 0.00000000 0.00000276 0.00000235 0.00000235 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 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 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 2.42659 2.71939 1.91894 2.59594 1.92309 2.92070 2.91977 2.09827 2.09950 2.92034 2.09726 2.09804 2.92056 2.08940 2.09837 2.92144 2.09816 2.09861 2.93979 2.09527 2.09534 2.91811 2.09615 2.09622 2.87075 2.09396 2.09205 2.09123 2.08950 2.09104 1.74464 2.05386 1.96062 2.26866 1.97280 1.90518 1.90614 1.90737 1.91371 1.85492 1.97848 1.90562 1.90678 1.90790 1.90724 1.85366 1.96348 1.92252 1.90782 1.90804 1.90247 1.85631 1.97768 1.90818 1.90889 1.90548 1.90558 1.85394 1.99011 1.91413 1.90607 1.90830 1.88222 1.85819 1.97221 1.90456 1.90497 1.91169 1.91255 1.85410 1.97401 1.91804 1.90488 1.91249 1.88115 1.87006 1.93714 1.94716 1.93619 1.88139 1.87776 1.88142 2.05001 2.20226 2.03088 -0.00744 -3.14109 0.00365 -3.13024 3.13566 0.00176 -3.12728 -0.99584 1.02446 -1.00070 1.13074 -3.13214 1.02051 -3.13124 -1.11093 -3.11074 1.03890 -0.99474 1.04709 -1.08645 -3.12009 -0.97958 -3.11312 1.13642 -3.13596 1.01757 -1.00567 1.01706 -1.11259 -3.13584 -1.00478 -3.13443 1.12551 -3.12191 -0.97548 1.05463 -0.98020 1.16622 -3.08685 1.04222 -3.09454 -1.06443 -3.13722 -1.00595 1.01330 -1.00606 1.12521 -3.13873 1.01384 -3.13808 -1.11883 1.25196 -2.88784 -0.84187 -0.89764 1.24574 -2.99147 -2.91132 -0.76794 1.27803 -1.04336 3.14127 1.04331 3.11255 1.01399 -1.08396 1.08506 -1.01350 -3.11145 -1.05581 2.07731 3.08092 -0.06914 1.05155 -2.09851 0.00029 -0.00018 0.00001 0.00006 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00003 0.00008 -0.00011 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 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 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00011 -0.00040 -0.00002 -0.00034 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00001 -0.00006 0.00002 0.00002 -0.00027 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00010 0.00028 -0.00032 -0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00013 0.00002 -0.00011 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00010 -0.00009 0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00010 -0.00014 -0.00002 0.00015 -0.00002 0.00014 0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00017 0.00020 0.00148 -0.00311 -0.00113 -0.00028 0.00444 0.00529 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00008 0.00008 0.00009 -0.00012 -0.00026 -0.00013 -0.00010 -0.00024 -0.00011 -0.00014 -0.00028 -0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00015 0.00014 0.00014 0.00014 0.00049 0.00039 0.00040 0.00056 0.00046 0.00047 0.00051 0.00041 0.00042 0.00012 0.00012 0.00008 0.00012 0.00013 0.00009 0.00013 0.00014 0.00009 -0.00068 -0.00066 -0.00057 -0.00064 -0.00061 -0.00053 -0.00054 -0.00051 -0.00043 0.00009 0.00011 0.00012 0.00010 0.00012 0.00013 0.00011 0.00013 0.00014 -0.00350 -0.00443 -0.00336 -0.00429 -0.00360 -0.00453 0.00018 -0.00020 0.00002 0.00019 0.00004 0.00003 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00011 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00014 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00044 0.00007 0.00029 -0.00035 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0.00002 0.00004 0.00004 0.00003 0.00225 0.00214 0.00225 0.00213 0.00206 0.00195 0.00029 -0.00060 0.00000 -0.00015 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00014 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00016 0.00003 0.00001 -0.00008 0.00001 0.00001 -0.00027 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00039 0.00015 0.00056 -0.00068 -0.00005 0.00000 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00010 0.00004 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00010 -0.00002 0.00026 -0.00013 0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00020 -0.00020 -0.00016 0.00036 0.00004 0.00018 0.00004 0.00000 0.00005 -0.00003 -0.00004 -0.00003 -0.00022 -0.00019 0.00040 0.00186 -0.00470 -0.00204 -0.00108 0.00589 0.00684 -0.00025 -0.00024 -0.00026 -0.00023 -0.00022 -0.00024 -0.00022 -0.00021 -0.00022 -0.00021 -0.00011 -0.00017 -0.00021 -0.00011 -0.00017 -0.00021 -0.00012 -0.00018 -0.00016 -0.00016 -0.00016 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 0.00068 0.00043 0.00055 0.00068 0.00043 0.00055 0.00067 0.00042 0.00054 0.00003 0.00005 -0.00001 0.00004 0.00006 0.00000 0.00003 0.00006 0.00000 -0.00136 -0.00119 -0.00118 -0.00117 -0.00100 -0.00099 -0.00109 -0.00092 -0.00091 0.00013 0.00014 0.00014 0.00014 0.00015 0.00015 0.00016 0.00017 0.00017 -0.00125 -0.00229 -0.00111 -0.00216 -0.00154 -0.00259 2.42688 2.71879 1.91894 2.59580 1.92310 2.92070 2.91971 2.09827 2.09949 2.92030 2.09726 2.09805 2.92042 2.08942 2.09840 2.92143 2.09817 2.09861 2.93995 2.09530 2.09535 2.91802 2.09615 2.09623 2.87047 2.09397 2.09202 2.09123 2.08950 2.09104 1.74502 2.05402 1.96118 2.26798 1.97275 1.90518 1.90617 1.90740 1.91369 1.85491 1.97848 1.90560 1.90681 1.90792 1.90723 1.85365 1.96347 1.92259 1.90782 1.90793 1.90251 1.85634 1.97764 1.90822 1.90889 1.90548 1.90560 1.85392 1.99000 1.91412 1.90633 1.90817 1.88223 1.85817 1.97224 1.90453 1.90497 1.91170 1.91257 1.85407 1.97380 1.91784 1.90472 1.91285 1.88119 1.87024 1.93718 1.94716 1.93624 1.88136 1.87772 1.88139 2.04980 2.20207 2.03128 -0.00557 3.13740 0.00162 -3.13133 3.14154 0.00860 -3.12753 -0.99609 1.02421 -1.00093 1.13052 -3.13238 1.02029 -3.13145 -1.11116 -3.11095 1.03879 -0.99491 1.04688 -1.08656 -3.12026 -0.97979 -3.11324 1.13624 -3.13612 1.01742 -1.00584 1.01691 -1.11274 -3.13599 -1.00491 -3.13456 1.12537 -3.12122 -0.97505 1.05518 -0.97952 1.16665 -3.08630 1.04289 -3.09412 -1.06389 -3.13719 -1.00590 1.01329 -1.00602 1.12528 -3.13872 1.01387 -3.13802 -1.11883 1.25060 -2.88903 -0.84305 -0.89881 1.24474 -2.99246 -2.91241 -0.76886 1.27713 -1.04323 3.14141 1.04345 3.11269 1.01414 -1.08381 1.08522 -1.01333 -3.11129 -1.05706 2.07502 3.07980 -0.07130 1.05001 -2.10109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000033 0.007065 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.665551e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 3 31 12 30 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 27 28 29 1.2841 1.439 1.0155 1.3737 1.0177 1.5456 1.5451 1.1104 1.111 1.5454 1.1098 1.1102 1.5455 1.1057 1.1104 1.546 1.1103 1.1105 1.5557 1.1088 1.1088 1.5442 1.1092 1.1093 1.5191 1.1081 1.1071 1.1066 1.1057 1.1065 -DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-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 3 2 2 12 5 5 5 6 6 13 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 27 27 28 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 31 12 30 30 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 3 10 10 99.9603 117.6778 112.3354 129.9849 113.0329 109.1587 109.2137 109.284 109.6476 106.2788 113.3586 109.184 109.2506 109.3147 109.277 106.2069 112.4993 110.1525 109.3101 109.3225 109.0035 106.3589 113.3129 109.3309 109.3712 109.1761 109.1815 106.223 114.0247 109.6718 109.21 109.3375 107.8435 106.4664 112.9994 109.1234 109.1469 109.5316 109.5809 106.2322 113.1022 109.8953 109.1416 109.5779 107.7818 107.1466 110.9897 111.5642 110.9355 107.7956 107.5879 107.7974 117.4571 126.1804 116.3608 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 31 31 2 2 30 30 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 3 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 30 1 10 1 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 -0.4261 180.0289 0.2093 -179.3496 179.66 0.1011 -179.18 -57.0576 58.6975 -57.3359 64.7866 -179.4584 58.4707 -179.4069 -63.6518 -178.2324 59.5248 -56.9943 59.9939 -62.2489 -178.7681 -56.1259 -178.3687 65.1122 -179.6772 58.3027 -57.6209 58.2731 -63.747 -179.6706 -57.5694 -179.5895 64.4869 -178.8721 -55.8911 60.4258 -56.1614 66.8196 -176.8636 59.7147 -177.3042 -60.9874 -179.7493 -57.6364 58.0578 -57.6428 64.47 -179.8357 58.0887 -179.7985 -64.1042 71.732 -165.4613 -48.2358 -51.4308 71.3759 -171.3987 -166.8062 -43.9995 73.226 -59.7801 179.9813 59.7773 178.3362 58.0976 -62.1063 62.1693 -58.0692 -178.2732 -60.4937 119.0214 176.5235 -3.9614 60.2493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,3,1,2/CRV:9.3,11.1/rA:31O1ONCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s1s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.635809 0.000000 2.285922 1.410637 0.000000 4.745780 6.218084 5.115472 0.000000 5.419249 7.144710 6.215412 1.534782 0.000000 3.360180 5.127503 4.019167 1.533795 2.533073 0.000000 6.857371 8.357664 7.421809 2.535921 1.534362 3.898535 0.000000 3.298992 4.515041 3.185874 2.533714 3.897786 1.534153 5.069629 0.000000 7.766018 9.416698 8.601633 3.901765 2.536633 5.069704 1.535278 6.396490 0.000000 2.426745 3.729838 2.487138 3.905110 5.077832 2.545158 6.403147 1.535875 7.614312 0.000000 9.182159 10.669822 9.839820 5.070523 3.897160 6.393176 2.534611 7.604218 1.527093 8.920326 0.000000 1.213946 2.379454 1.436912 4.461363 5.445675 3.103556 6.808914 2.513517 7.909174 1.510786 9.253488 0.000000 4.924727 5.945794 4.891553 1.107478 2.174889 2.176456 2.765441 2.770375 4.193754 4.185258 5.189433 4.544771 0.000000 5.502571 6.933938 5.712588 1.106950 2.175555 2.177676 2.766276 2.764778 4.194985 4.212455 5.190448 5.066177 1.767148 0.000000 5.021605 6.725754 5.980882 2.176183 1.107570 2.762685 2.176445 4.192317 2.768221 5.186199 4.190444 5.243893 2.537506 3.092783 0.000000 5.589509 7.613612 6.669862 2.176977 1.107112 2.764682 2.176347 4.190327 2.767632 5.209636 4.189939 5.702424 3.092896 2.540314 1.765326 0.000000 2.671767 4.523094 3.644159 2.179690 2.769042 1.109869 4.196202 2.178579 5.192634 2.756238 6.578765 2.733643 2.540900 3.098051 2.534770 3.092969 0.000000 3.622448 5.759711 4.690253 2.177913 2.761291 1.107266 4.191817 2.177932 5.185863 2.801551 6.573752 3.532533 3.095162 2.548427 3.078912 2.529852 1.762020 0.000000 6.983904 8.158579 7.270601 2.768907 2.177088 4.194600 1.106986 5.192940 2.175075 6.578708 2.766252 6.865154 2.536077 3.091166 2.540636 3.094032 4.396452 4.734835 0.000000 7.403126 8.904603 7.846936 2.769276 2.177456 4.196054 1.106814 5.191058 2.175263 6.597170 2.765767 7.221536 3.090974 2.537696 3.094463 2.542145 4.740593 4.398129 1.764946 0.000000 3.611877 4.193191 2.869402 2.740718 4.179529 2.179162 5.164694 1.108892 6.562840 2.179406 7.661086 2.716172 2.513064 3.043927 4.395588 4.720743 2.569755 3.096911 5.048674 5.333582 0.000000 4.293222 5.458223 4.076997 2.794627 4.209892 2.176295 5.219916 1.108211 6.603211 2.166135 7.716129 3.456121 3.142596 2.566339 4.749264 4.391594 3.095762 2.519430 5.414779 5.103519 1.769451 0.000000 7.494492 9.103242 8.434078 4.196014 2.768232 5.188748 2.176908 6.580562 1.107736 7.687557 2.167911 7.772114 4.392834 4.736358 2.537294 3.091000 5.072059 5.362397 2.538374 3.092850 6.702802 6.959968 0.000000 7.886314 9.777820 8.935985 4.196265 2.768064 5.189544 2.177158 6.578971 1.107600 7.703034 2.167948 8.088512 4.735580 4.395065 3.091495 2.536727 5.372842 5.066557 3.092908 2.539886 6.920290 6.720439 1.767034 0.000000 3.248011 3.953088 2.694225 4.703976 5.997516 3.490731 7.236459 2.180567 8.523696 1.106436 9.769160 2.178371 4.900893 4.833298 6.192351 6.140798 3.816346 3.736333 7.366722 7.323231 2.593098 2.411799 8.662429 8.625228 0.000000 2.608748 4.459348 3.390899 4.182593 5.153125 2.724697 6.562544 2.182096 7.653200 1.113630 9.024736 2.137758 4.711203 4.437806 5.287917 5.047301 2.974148 2.520917 6.912339 6.730297 3.099527 2.580092 7.745272 7.582505 1.767999 0.000000 9.632790 11.143163 10.206948 5.235702 4.228360 6.620343 2.805254 7.731638 2.183242 9.104292 1.095834 9.601966 5.415951 5.120534 4.761887 4.421984 6.976120 6.745508 3.129444 2.582941 7.823363 7.685890 3.091807 2.537534 9.879532 9.188508 0.000000 9.887689 11.456649 10.691517 6.003897 4.707558 7.238777 3.492534 8.527202 2.177418 9.782116 1.095749 10.058363 6.172198 6.173544 4.867933 4.867495 7.346795 7.340806 3.775707 3.775733 8.627706 8.674869 2.504440 2.504671 10.673170 9.823420 1.766479 0.000000 9.314461 10.556100 9.770392 5.235186 4.228122 6.619358 2.804799 7.732658 2.183059 9.090842 1.095930 9.336733 5.118820 5.415913 4.422001 4.761143 6.746909 6.969978 2.582837 3.127918 7.631435 7.895792 2.537068 3.091693 9.911666 9.322838 1.766249 1.766326 0.000000 3.148895 1.931075 1.020177 5.659878 6.895581 4.613752 8.046333 3.497096 9.311330 2.742894 10.501781 2.140397 5.407313 6.105485 6.775886 7.346203 4.431064 5.264361 7.871832 8.367414 3.115456 4.181879 9.223387 9.650155 2.521266 3.696859 10.794774 11.399798 10.414847 0.000000 2.344511 1.020022 1.943625 5.965766 6.705545 4.920253 7.922545 4.616841 8.864584 3.978354 10.136193 2.505081 5.705511 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2.195716 8.646986 1.108077 9.908329 2.159564 4.962523 4.853418 6.286444 6.210424 3.869326 3.763833 7.470427 7.400686 2.602593 2.404532 8.793406 8.737467 0.000000 2.817940 4.396868 3.165453 4.225318 5.227698 2.758905 6.654738 2.185211 7.772625 1.107064 9.163311 2.135547 4.755222 4.466479 5.362067 5.121389 3.009493 2.548809 7.002136 6.816134 3.094701 2.582872 7.860254 7.699187 1.782340 0.000000 9.542998 11.798504 11.040143 5.318201 4.285661 6.724850 2.843885 7.846528 2.198496 9.254053 1.106629 9.857059 5.488510 5.205185 4.817155 4.476861 7.090000 6.849868 3.162355 2.618621 7.947318 7.777882 3.108443 2.549213 9.999402 9.319331 0.000000 9.822762 12.159211 11.565889 6.099799 4.781286 7.357370 3.540545 8.660130 2.205052 9.956697 1.105715 10.350641 6.262421 6.269350 4.941246 4.937647 7.481108 7.455044 3.817998 3.820857 8.773428 8.782206 2.530447 2.531050 10.823097 9.970627 1.787501 0.000000 9.157189 11.283636 10.707758 5.317859 4.282110 6.717273 2.842987 7.851831 2.197734 9.248169 1.106529 9.600404 5.194923 5.504932 4.470308 4.812669 6.850081 7.064513 2.613812 3.167430 7.763576 7.995777 2.547176 3.108355 10.047524 9.452366 1.785793 1.787441 0.000000 3.247493 2.054147 1.017655 6.284008 7.536298 5.060854 8.793696 3.894508 10.066232 2.764019 11.330796 2.172403 6.189386 6.652085 7.455020 7.852947 4.919470 5.519196 8.724336 9.061430 3.758177 4.479285 10.004858 10.303069 2.374793 3.510396 11.580235 12.225072 11.312876 0.000000 1.979755 1.015459 1.899342 6.275140 7.097486 5.057322 8.409744 4.648891 9.404124 3.775858 10.739054 2.263150 6.130366 7.042356 6.611491 7.475748 4.337373 5.560249 8.296243 8.997839 4.504977 5.646692 9.042117 9.693008 4.210143 4.282484 11.241102 11.482699 10.679947 2.788356 0.000000 2.5856490 0.2119329 0.2031719 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= 153 153 153 153 153 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5287 LenP2D= 17340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.61D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.414201051734 -558.402638639286 0.011562412448 -558.653123831670 -0.250485192384 -558.644410006639 0.008713825031 -558.749545599813 -0.105135593173 -558.772695956499 -0.023150356686 -558.773223324045 -0.000527367546 -558.773306437797 -0.000083113752 -558.773309534662 -0.000003096865 -558.773412828404 -0.000103293742 -558.773412865513 -0.000000037109 -558.773412875617 -0.000000010104 -558.773412897445 -0.000000021829 -558.773412903204 -0.000000005758 -558.773412903420 -0.000000000216 -558.773412903433 -0.000000000013 -558.773412903 16 5.564099092813e+02 -2.693579969672e+03 8.832377574730e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84873938e-01 -9.68999539e-01 4.84938296e-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 8 8 7 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 -0.008974999 0.056442280 -0.047454284 0.005000606 0.047951449 0.001784399 -0.009139387 -0.024124145 -0.015078995 0.001440298 0.003025627 -0.004650210 -0.000813412 -0.002797065 0.004902689 0.001489990 0.001217412 0.003630431 -0.000172737 0.003614289 -0.004919472 -0.003302412 -0.004019820 0.002842450 -0.001069551 0.000155462 0.000337767 0.007507934 -0.010869378 -0.007021696 -0.005243238 0.002882419 -0.001795244 0.010726971 -0.049167540 0.050580099 0.000510027 0.001421236 0.000984776 -0.000613464 -0.001948863 -0.000972880 0.000389023 0.001210637 0.001138737 -0.000479956 -0.001658060 -0.001065700 -0.001101067 -0.001066537 0.001258323 -0.000294181 -0.002042023 -0.000683654 0.000479794 0.001678145 0.001304248 -0.000570989 -0.001949555 -0.001130755 0.000159935 0.000649882 -0.000930804 -0.000869915 -0.000060941 -0.001486247 0.001083951 0.000619555 0.000688979 0.000547922 -0.001238168 -0.000661392 0.001944439 0.001225669 0.003168594 -0.000415513 0.003566085 0.004758042 -0.001392003 -0.006813478 -0.000003405 -0.005612876 0.003438066 -0.002643342 0.001296827 0.002377236 0.006301353 -0.004328554 -0.009598502 0.002870733 0.011816537 -0.014121375 0.003946459 0.056442280 0.012683648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.789437593550 -558.789498588047 -0.000060994497 -558.789498383009 0.000000205038 -558.789730976167 -0.000232593158 -558.789730891458 0.000000084709 -558.789731130857 -0.000000239399 -558.789731131844 -0.000000000987 -558.789731162917 -0.000000031073 -558.789731163048 -0.000000000131 -558.789731163068 -0.000000000021 -558.789731163075 -0.000000000007 -558.789731163 11 5.559491269296e+02 -2.671041222150e+03 8.722518997603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810124 -18.746073 -14.083460 -10.011772 -9.922019 -9.903606 -9.883653 -9.883591 -9.881886 -9.881286 -9.881192 -9.875749 -1.015455 -0.934346 -0.797952 -0.731696 -0.712553 -0.680521 -0.638636 -0.597556 -0.574399 -0.537625 -0.510982 -0.506187 -0.487526 -0.456188 -0.421216 -0.411551 -0.395093 -0.392036 -0.370955 -0.365933 -0.364346 -0.350938 -0.341138 -0.340656 -0.319417 -0.313030 -0.311602 -0.291634 -0.289533 -0.284921 -0.274507 -0.273548 -0.267761 -0.258408 -0.221809 -0.198853 -0.031233 0.004644 0.051181 0.087307 0.090100 0.093277 0.100532 0.105922 0.119468 0.123486 0.130295 0.139603 0.147353 0.152587 0.157465 0.167630 0.172430 0.176106 0.183065 0.183504 0.193098 0.196489 0.199269 0.213288 0.215737 0.224788 0.230793 0.244919 0.247817 0.259090 0.270956 0.281891 0.293957 0.303397 0.308917 0.311855 0.321500 0.323198 0.330087 0.362388 0.362908 0.369279 0.377644 0.382588 0.400764 0.413292 0.427639 0.433503 0.451652 0.455867 0.486978 0.490523 0.496105 0.502332 0.516045 0.523671 0.532621 0.564088 0.574600 0.623280 0.648172 0.661258 0.725754 0.742688 0.778417 0.797034 0.825571 0.853880 0.859478 0.884162 0.913915 0.935612 0.959438 0.962984 0.984021 0.994155 1.000161 1.015043 1.021451 1.041395 1.072548 1.087602 1.093481 1.108715 1.136904 1.162246 1.166847 1.187242 1.193172 1.209374 1.235780 1.264160 1.284668 1.332810 1.415857 1.525801 1.597390 1.663973 22.406977 22.501747 22.565552 22.599142 22.628510 22.647564 22.667835 22.685886 22.695076 31.403244 41.444894 41.542425 29.118735 29.118209 22.046117 15.957447 15.956531 15.958402 15.958221 15.958961 15.957699 15.958928 15.957546 15.957745 2.348188 2.707828 2.277816 1.380596 1.375946 1.415695 1.473226 1.616679 1.560266 1.416401 1.263643 1.201080 1.844991 1.353233 0.974094 1.116206 1.213169 1.102053 1.273022 1.310612 1.316829 1.833649 1.468927 1.651271 1.211969 1.367082 1.260145 1.217601 1.520410 1.537534 1.172981 1.097132 1.012954 1.507108 2.312730 2.356956 2.225203 2.911148 1.428568 1.040381 1.323803 1.055865 1.178095 1.368896 1.094694 1.087900 1.152055 1.330807 1.140440 1.244811 1.014642 1.161520 1.290140 1.192788 1.068781 1.079412 1.092604 1.246998 1.277350 1.235234 1.279918 1.419886 1.308271 1.498685 1.625030 1.341904 1.468860 1.249726 1.360365 1.488741 1.239393 1.075596 1.632150 1.583294 1.362985 1.386592 1.909474 2.265067 1.604886 2.119964 2.203781 2.028638 2.414724 1.976351 2.335298 2.446784 2.145438 2.418466 2.279677 2.536549 1.803749 2.441357 1.687198 1.908712 2.137112 2.054655 2.209756 2.408670 2.235698 2.000014 2.696963 2.572222 2.911008 3.070646 2.567053 2.876167 2.992857 2.976510 2.753494 3.052161 3.027859 2.692719 2.856656 3.038176 2.904942 2.887223 2.605328 2.577286 2.725159 2.602471 2.636459 2.555259 2.563695 2.637544 2.867597 2.648655 2.909935 2.829774 2.782769 3.013364 2.887345 2.829914 4.750356 5.168687 57.409236 57.414583 57.414369 57.409670 57.399651 57.387058 57.381679 57.378414 57.372112 80.072916 105.850623 105.845383 5.559491269296D+02 PT1988.200S 2017-11-11T22:59:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85921 0.96965 0.87020 1.19448 1.07016 1.11000 0.44201 0.26504 0.41566 1.13255 0.85919 0.96814 0.92770 1.18378 0.86886 1.31578 0.42767 0.19268 0.50434 1.15929 0.83104 0.84439 0.69891 1.02871 0.86293 1.14985 0.22072 0.14985 0.38147 1.17431 0.81422 0.72342 0.61901 0.86249 0.89855 0.89016 0.05503 0.16458 0.16758 1.17431 0.81422 0.72391 0.61859 0.86124 0.90192 0.88864 0.05354 0.17872 0.16031 1.17429 0.81423 0.72303 0.62415 0.85552 0.92020 0.88473 0.04861 0.19530 0.14290 1.17432 0.81424 0.72504 0.61098 0.86155 0.89896 0.88845 0.05064 0.16890 0.15920 1.17432 0.81423 0.72487 0.62848 0.83855 0.90975 0.89831 0.02832 0.18551 0.17577 1.17431 0.81428 0.72457 0.60680 0.85527 0.90264 0.89078 0.04926 0.17873 0.15985 1.17426 0.81419 0.72451 0.66255 0.89171 0.85844 0.92890 0.12757 0.10505 0.21224 1.17427 0.81436 0.72501 0.68402 0.87841 0.91484 0.90501 0.15903 0.23031 0.21119 1.17454 0.81413 0.79178 0.22809 0.80956 0.90557 0.76729 0.03768 0.04830 0.12419 0.51358 0.29496 0.51379 0.30386 0.51326 0.28996 0.51365 0.29810 0.50999 0.23335 0.51361 0.30537 0.51356 0.29832 0.51360 0.30083 0.51288 0.28147 0.51405 0.27789 0.51407 0.28935 0.51422 0.29112 0.51258 0.28851 0.50677 0.26110 0.51099 0.28020 0.51140 0.27350 0.51097 0.27923 0.48838 0.18027 0.45835 0.16456 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 O O N 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 -0.328939 -0.380691 -0.327177 -0.369345 -0.375396 -0.382962 -0.352280 -0.378113 -0.356494 -0.499410 -0.696438 0.298869 0.191455 0.182351 0.196779 0.188252 0.256668 0.181012 0.188121 0.185575 0.205654 0.208062 0.196587 0.194667 0.198902 0.232134 0.208814 0.215098 0.209805 0.331348 0.377091 0.00000 8.09520877e-02 -1.32646364e+00 2.05305916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2058 -3.3715 0.5218 3.4179 -76.9499 -74.0886 -76.4641 -12.1080 1.5538 -0.3108 -1.1157 1.7456 -0.6299 -12.1080 1.5538 -0.3108 44.2110 7.8811 -34.5115 21.4110 -50.3656 -13.8487 11.3629 -2.7976 -8.9054 -10.6329 -6492.5852 -449.4880 -239.4866 -233.4058 -116.8384 54.7690 -1.3163 -140.5208 -5.0192 -1073.1661 -1099.4186 -124.8661 -64.9395 -37.0102 -15.6198 0 -558.7897312 4.695E-9 7.28E-5 -0.8295301,1.2978254,-0.4682952,-9.001979,1.1552276,-0.2310964 C01 [X(C9H19N1O2)] 0.0809521 -1.3264636 0.2053059 @ -0.000129894 0.000247316 -0.000077552 -0.000146173 -0.000173172 -0.000062967 0.000192799 0.000306466 0.000159605 0.000011065 -0.000005896 0.000001154 -0.000008929 0.000008613 -0.000003960 0.000009152 0.000013290 0.000010614 0.000010452 -0.000008588 0.000001401 -0.000104358 0.000004408 -0.000003078 -0.000017451 -0.000002424 0.000011377 0.000078018 0.000078754 -0.000020377 0.000016225 -0.000002511 -0.000006520 0.000088209 -0.000382367 0.000016978 -0.000000997 -0.000005721 -0.000004427 0.000005485 0.000002320 0.000000482 -0.000001210 -0.000007128 0.000000832 0.000000154 0.000006077 0.000000527 0.000020149 -0.000001932 0.000009461 -0.000006401 -0.000005734 -0.000009019 -0.000003914 -0.000010002 -0.000000910 0.000002081 0.000001555 0.000001148 0.000009439 -0.000003704 0.000001191 0.000022589 -0.000004288 0.000000667 -0.000000600 -0.000004991 0.000003954 0.000000443 0.000002943 0.000002524 -0.000019195 -0.000005291 0.000011071 -0.000020901 0.000005779 -0.000007753 0.000001121 0.000008423 0.000004200 0.000006057 -0.000011753 0.000010935 -0.000005680 -0.000013600 -0.000007267 -0.000032999 -0.000084315 -0.000053646 0.000025265 0.000047474 0.000009353 154.10179999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,3,1,2/CRV:9.3,11.1/rA:31O1ONCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s1s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000209694 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,3,1,2/CRV:9.3,11.1/rA:31O1ONCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s1s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31310.inp" -scrdir="/scratch/" chk=000209694-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209694 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 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000376 0.000083 0.098890 0.030470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.390001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.0504512507 158 364 158 48 48 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 31 31 31 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 0 154.10179999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,3,1,2/CRV:9.3,11.1/rA:31O1ONCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s1s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637681 0.000000 2.272155 1.439041 0.000000 4.558645 6.690936 5.776722 0.000000 5.300755 7.673390 6.907278 1.545570 0.000000 3.229480 5.468991 4.497204 1.545076 2.577736 0.000000 6.711256 8.961565 8.214861 2.582823 1.545378 3.962558 0.000000 3.162114 4.777072 3.574393 2.569705 3.954244 1.545494 5.152470 0.000000 7.684564 10.056731 9.408539 3.966188 2.582471 5.160185 1.545959 6.499942 0.000000 2.501959 3.784996 2.459283 3.973155 5.178768 2.601224 6.521995 1.555669 7.761218 0.000000 9.086809 11.361842 10.715936 5.159647 3.961290 6.503069 2.576827 7.729266 1.544195 9.084533 0.000000 1.284098 2.407156 1.373714 4.611309 5.652401 3.231444 7.029043 2.565625 8.171868 1.519133 9.528924 0.000000 4.646772 6.509436 5.702470 1.110356 2.179014 2.180205 2.805461 2.811833 4.251175 4.258523 5.271106 4.694561 0.000000 5.344843 7.347754 6.288051 1.111005 2.180209 2.185393 2.815468 2.787204 4.254883 4.255927 5.281049 5.180445 1.777306 0.000000 4.884917 7.294693 6.714732 2.178945 1.109822 2.797086 2.180471 4.246805 2.814369 5.294508 4.251497 5.470131 2.536973 3.094873 0.000000 5.565418 8.061921 7.228960 2.180118 1.110237 2.811182 2.180292 4.238101 2.808434 5.303428 4.249991 5.903792 3.094777 2.531603 1.775428 0.000000 2.487095 4.907452 4.178593 2.187889 2.829753 1.105661 4.265705 2.177583 5.300747 2.816378 6.699888 2.890150 2.533611 3.103443 2.594906 3.164832 0.000000 3.628587 5.990656 4.970246 2.180583 2.798684 1.110407 4.248547 2.176967 5.270713 2.840841 6.680037 3.643214 3.096185 2.548542 3.104755 2.574068 1.774002 0.000000 6.766026 8.821918 8.159625 2.815662 2.181036 4.250623 1.110299 5.278879 2.179538 6.699029 2.800880 7.080666 2.581112 3.147288 2.534214 3.096407 4.449574 4.783368 0.000000 7.270873 9.462790 8.583486 2.811061 2.181734 4.256395 1.110535 5.265876 2.179782 6.701369 2.804562 7.417286 3.124187 2.586614 3.096963 2.539617 4.802636 4.455272 1.776235 0.000000 3.341250 4.564250 3.486370 2.785019 4.242750 2.184404 5.259158 1.108771 6.677362 2.189019 7.797804 2.751175 2.569424 3.076110 4.458710 4.773082 2.557429 3.095486 5.149975 5.417386 0.000000 4.210067 5.670777 4.362162 2.813639 4.240449 2.178461 5.281652 1.108807 6.679510 2.169485 7.817591 3.485083 3.172411 2.573573 4.778598 4.409748 3.089929 2.508750 5.485283 5.159695 1.776454 0.000000 7.401831 9.770333 9.267183 4.251212 2.806292 5.270339 2.178063 6.680339 1.109233 7.836744 2.181801 8.045179 4.445499 4.786497 2.581621 3.124511 5.176468 5.434936 2.534180 3.093394 6.816421 7.031715 0.000000 7.869593 10.355659 9.645587 4.250472 2.809976 5.278431 2.178397 6.672933 1.109272 7.842236 2.182466 8.346401 4.782408 4.439907 3.139108 2.578972 5.486453 5.152930 3.093388 2.532256 7.022699 6.783476 1.774479 0.000000 3.367326 3.946211 2.508592 4.754532 6.077420 3.534033 7.333367 2.195715 8.646986 1.108076 9.908329 2.159563 4.962522 4.853418 6.286443 6.210424 3.869325 3.763832 7.470426 7.400686 2.602593 2.404531 8.793406 8.737467 0.000000 2.817939 4.396869 3.165453 4.225318 5.227699 2.758905 6.654738 2.185211 7.772626 1.107063 9.163311 2.135546 4.755222 4.466479 5.362067 5.121389 3.009493 2.548809 7.002136 6.816135 3.094701 2.582872 7.860255 7.699188 1.782339 0.000000 9.542997 11.798504 11.040142 5.318201 4.285660 6.724850 2.843885 7.846528 2.198497 9.254053 1.106630 9.857059 5.488510 5.205185 4.817155 4.476860 7.090000 6.849868 3.162356 2.618620 7.947317 7.777882 3.108443 2.549212 9.999402 9.319331 0.000000 9.822761 12.159211 11.565889 6.099800 4.781285 7.357370 3.540545 8.660131 2.205053 9.956698 1.105715 10.350642 6.262421 6.269350 4.941247 4.937647 7.481108 7.455045 3.817998 3.820857 8.773428 8.782206 2.530447 2.531050 10.823097 9.970628 1.787502 0.000000 9.157188 11.283636 10.707757 5.317859 4.282110 6.717273 2.842988 7.851832 2.197734 9.248169 1.106529 9.600405 5.194923 5.504932 4.470308 4.812669 6.850081 7.064514 2.613812 3.167430 7.763576 7.995777 2.547176 3.108355 10.047523 9.452366 1.785794 1.787441 0.000000 3.247493 2.054147 1.017654 6.284007 7.536299 5.060854 8.793696 3.894507 10.066231 2.764019 11.330796 2.172403 6.189386 6.652084 7.455019 7.852947 4.919469 5.519196 8.724335 9.061430 3.758177 4.479285 10.004859 10.303069 2.374794 3.510395 11.580234 12.225072 11.312875 0.000000 1.979755 1.015459 1.899342 6.275139 7.097486 5.057321 8.409743 4.648891 9.404123 3.775857 10.739053 2.263150 6.130365 7.042355 6.611490 7.475748 4.337372 5.560248 8.296243 8.997839 4.504976 5.646692 9.042117 9.693008 4.210143 4.282484 11.241102 11.482698 10.679946 2.788356 0.000000 C9H19NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,12,3,1,2/CRV:9.3,11.1/rA:31O1ONCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;s8;s9;s1s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5856486 0.2119329 0.2031719 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= 6105 NPrTT= 30199 LenC2= 5287 LenP2D= 17340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.61D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.429516958285 -558.303892107644 0.125624850641 -558.640438142344 -0.336546034699 -558.613368024784 0.027070117560 -558.739089429835 -0.125721405051 -558.788032026144 -0.048942596309 -558.789199507304 -0.001167481161 -558.789596320335 -0.000396813031 -558.789600833688 -0.000004513353 -558.789710372215 -0.000109538527 -558.789710401756 -0.000000029541 -558.789710423324 -0.000000021569 -558.789710471961 -0.000000048636 -558.789710477552 -0.000000005591 -558.789710477739 -0.000000000187 -558.789710477753 -0.000000000014 -558.789710477757 -0.000000000003 -558.789710478 17 5.559491838132e+02 -2.671041300687e+03 8.722519551456e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914453. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.43D+02 7.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 5.88D+01 2.19D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 1.09D-01 5.41D-02. 91 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 2.64D-05 7.96D-04. 39 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 1.75D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 1.78D-13 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 412 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.755 -1.160 105.515 -7.805 -1.519 90.435 199.047 0.199 184.835 -26.968 -5.685 157.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001S 2017-11-11T23:03:33.000+01:00 -18.81012 -18.74607 -14.08345 -10.01177 -9.92202 -9.90360 -9.88365 -9.88359 -9.88189 -9.88129 -9.88119 -9.87575 -1.01545 -0.93435 -0.79795 -0.73169 -0.71255 -0.68052 -0.63863 -0.59756 -0.57440 -0.53762 -0.51098 -0.50619 -0.48752 -0.45618 -0.42122 -0.41155 -0.39509 -0.39204 -0.37095 -0.36593 -0.36434 -0.35094 -0.34114 -0.34065 -0.31942 -0.31303 -0.31160 -0.29163 -0.28953 -0.28492 -0.27450 -0.27355 -0.26776 -0.25841 -0.22181 -0.19885 -0.03123 0.00465 0.05118 0.08731 0.09010 0.09328 0.10053 0.10592 0.11947 0.12349 0.13029 0.13960 0.14736 0.15259 0.15747 0.16763 0.17243 0.17611 0.18307 0.18351 0.19310 0.19649 0.19927 0.21329 0.21574 0.22479 0.23080 0.24492 0.24782 0.25910 0.27096 0.28189 0.29397 0.30340 0.30891 0.31185 0.32151 0.32321 0.33008 0.36239 0.36291 0.36928 0.37764 0.38259 0.40077 0.41330 0.42765 0.43352 0.45166 0.45587 0.48698 0.49053 0.49612 0.50234 0.51605 0.52367 0.53263 0.56409 0.57460 0.62328 0.64818 0.66126 0.72576 0.74269 0.77841 0.79703 0.82558 0.85388 0.85948 0.88416 0.91391 0.93561 0.95944 0.96298 0.98402 0.99415 1.00016 1.01504 1.02144 1.04139 1.07255 1.08760 1.09348 1.10871 1.13690 1.16224 1.16685 1.18724 1.19317 1.20937 1.23578 1.26416 1.28467 1.33280 1.41585 1.52580 1.59739 1.66397 22.40698 22.50175 22.56555 22.59914 22.62851 22.64757 22.66784 22.68589 22.69508 31.40325 41.44490 41.54243 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 O O N 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 -0.328937 -0.380693 -0.327159 -0.369310 -0.375370 -0.382984 -0.352243 -0.377976 -0.356504 -0.499547 -0.696411 0.298906 0.191439 0.182334 0.196765 0.188240 0.256659 0.181002 0.188109 0.185560 0.205617 0.208040 0.196582 0.194664 0.198924 0.232159 0.208805 0.215094 0.209800 0.331341 0.377093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.328937 -0.003600 0.004182 0.004463 0.009635 0.054677 0.021426 0.035680 0.034743 -0.068464 -0.062712 0.298906 0.00000 9.11769280e-02 1.31141215e+00 -2.83053470e-01 1.47755068e+02 -1.16019819e+00 1.05514591e+02 -7.80494750e+00 -1.51937630e+00 9.04349855e+01 -11.4448 -0.0013 -0.0011 -0.0008 0.5744 6.5963 18.4372 27.9159 38.2156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9606 27.7822 38.0452 65.7762 81.2820 99.1569 129.2437 144.9652 160.7840 181.1111 219.9550 229.0628 250.3457 288.0484 323.2629 381.2667 391.3201 457.4085 482.4450 519.9151 598.5213 698.7215 720.0429 730.3764 763.8142 823.1117 848.6680 889.9690 895.1729 926.7101 976.6423 988.2116 1000.3763 1024.2030 1040.7049 1065.7447 1079.5028 1080.8068 1109.3536 1117.4468 1170.5664 1188.7756 1222.9555 1227.6222 1247.4263 1267.1552 1278.1020 1280.6031 1291.4453 1297.6448 1314.0987 1320.8018 1341.9972 1353.3709 1354.2179 1376.2907 1388.8907 1452.1354 1461.3925 1462.9841 1466.0019 1470.1863 1476.6640 1478.1746 1485.9798 1488.2520 1489.5668 1572.0808 2947.5601 2951.0354 2958.2656 2964.1709 2967.9034 2971.0785 2971.2356 2984.6458 2985.4115 2994.7645 3014.1930 3019.8876 3034.4352 3045.7544 3057.2647 3067.3953 3070.3056 3210.4604 3621.2893 6.2698 2.7732 2.3467 3.3042 3.0530 1.7722 2.9227 1.8531 3.4907 4.2443 3.6582 1.1247 2.9522 3.7546 3.0752 1.8496 2.0949 2.7927 2.1336 1.2087 3.2297 2.5749 1.0627 1.1209 1.2369 1.3613 2.0218 1.8770 1.7955 2.1600 2.4628 3.5736 1.4860 3.5854 2.5563 2.8714 2.0906 2.2408 1.6542 2.0262 1.5029 1.6513 1.3339 1.3810 1.2827 1.2645 1.0821 1.1775 1.0971 1.1396 1.3212 1.3568 1.5334 1.6592 1.6821 1.8308 1.2176 1.1319 1.0751 1.0748 1.0705 1.0752 1.0434 1.0749 1.0835 1.9919 1.0963 3.4176 1.0589 1.0588 1.0597 1.0636 1.0585 1.0617 1.0387 1.0705 1.0854 1.0983 1.1009 1.0995 1.1042 1.1005 1.1015 1.1006 1.0993 1.0630 1.0831 0.0012 0.0013 0.0020 0.0084 0.0119 0.0103 0.0288 0.0229 0.0532 0.0820 0.1043 0.0348 0.1090 0.1835 0.1893 0.1584 0.1890 0.3443 0.2926 0.1925 0.6817 0.7407 0.3246 0.3523 0.4252 0.5434 0.8580 0.8759 0.8477 1.0929 1.3841 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