Gaussian 09 GINC-KIMIK2025 CBGUSER 000103844 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9251.inp" -scrdir="/scratch/" chk=000103844.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103844 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 16 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 1 15.9949146 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 1.0078250 0 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 13 34 3 6 8 4 9 16 5 17 18 7 19 20 7 10 11 13 21 22 23 24 25 12 26 14 27 14 15 28 29 30 31 32 33 1.4216 0.9724 1.4689 1.3955 1.4574 1.5294 1.5302 1.0979 1.5219 1.0986 1.0963 1.5085 1.0966 1.0963 1.4158 1.4095 1.4063 1.5178 1.0957 1.0982 1.0949 1.0955 1.095 1.3984 1.0869 1.39 1.0874 1.3877 1.4922 1.0931 1.0946 1.0863 1.0953 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 6 2 2 2 4 4 9 3 3 3 5 5 17 4 4 4 7 7 19 2 2 7 5 5 6 2 2 2 13 13 21 3 3 3 23 23 24 6 6 12 7 7 14 10 10 14 1 1 1 8 8 28 11 11 12 12 12 12 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 34 6 8 8 4 9 16 9 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 10 10 6 11 11 13 21 22 21 22 22 23 24 25 24 25 25 12 26 26 14 27 27 14 15 15 8 28 29 28 29 29 12 30 30 31 32 33 32 33 33 107.5924 120.2426 117.9828 121.149 110.4144 110.1903 109.0092 112.9681 106.7752 107.3115 111.5569 108.798 110.7282 108.9897 109.9064 106.7195 111.1918 108.6846 110.4869 110.0837 108.814 107.5101 120.9845 122.1777 116.8345 121.0889 118.0071 120.8802 111.5521 112.0311 109.0041 111.4783 107.7083 104.7194 112.2414 110.7775 110.7219 107.0149 108.1712 107.724 121.9666 121.1236 116.9085 120.6519 120.2043 119.1436 120.1598 119.9081 119.9318 109.4057 107.6616 108.4719 112.4208 110.769 107.986 119.4905 119.4535 121.056 111.5396 110.7887 110.0697 107.036 108.4034 108.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 6 6 6 8 8 8 3 3 8 8 3 3 3 6 6 6 2 2 2 9 9 9 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 2 2 10 10 2 2 7 7 5 5 6 6 2 2 2 21 21 21 22 22 22 6 6 26 26 7 7 27 27 10 10 15 15 10 10 10 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 28 29 4 9 16 4 9 16 7 10 7 10 13 21 22 13 21 22 5 17 18 5 17 18 5 17 18 23 24 25 23 24 25 23 24 25 7 19 20 7 19 20 7 19 20 6 11 6 11 6 11 5 11 5 11 12 26 12 26 14 27 14 27 1 28 29 1 28 29 1 28 29 14 15 14 15 12 30 12 30 11 30 11 30 31 32 33 31 32 33 60.3543 -177.197 -60.58 -36.7368 88.7485 -153.7337 152.2257 -82.289 35.2288 9.322 -171.3681 -179.9285 -0.6185 -107.1086 127.1232 11.702 81.9391 -43.829 -159.2502 56.2094 -64.0595 178.9565 -67.6885 172.0426 55.0585 174.581 54.3121 -62.6719 -57.3655 62.1916 -178.3584 66.6556 -173.7874 -54.3374 -175.9288 -56.3718 63.0783 -48.2006 -169.5264 72.7367 71.9556 -49.3702 -167.1071 -171.4165 67.2576 -50.4792 21.103 -160.6571 141.6068 -40.1533 -100.8119 77.428 -0.9078 -179.0971 179.7468 1.5574 179.7145 0.1518 -0.9485 179.4888 -179.5062 0.6722 -1.2624 178.9159 58.4869 -61.0719 178.0159 -175.4404 65.0009 -55.9113 -61.0932 179.348 58.4358 0.0128 -179.7774 179.5931 -0.1972 0.2752 -179.814 -179.9013 0.0095 0.3434 -179.5659 -179.8663 0.2243 -159.7782 -40.6511 79.8534 20.431 139.5581 -99.9373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7803 LenP2D= 26195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00386 0.00508 0.00732 0.00804 0.00890 0.01088 0.01317 0.01404 0.01424 0.01655 0.01908 0.02015 0.02072 0.02116 0.02192 0.02234 0.03420 0.03602 0.04286 0.04621 0.04781 0.05093 0.05429 0.05526 0.05561 0.05599 0.05811 0.05941 0.06212 0.07175 0.07256 0.07970 0.08095 0.09093 0.09740 0.11170 0.11670 0.12965 0.13632 0.15043 0.15890 0.15961 0.15990 0.16000 0.16001 0.16014 0.16019 0.16095 0.16163 0.16934 0.17114 0.20491 0.21770 0.22125 0.22547 0.23620 0.24519 0.24841 0.25003 0.27918 0.28795 0.29479 0.30273 0.31109 0.31353 0.33369 0.33843 0.33889 0.33962 0.34054 0.34063 0.34113 0.34124 0.34200 0.34210 0.34235 0.34261 0.34281 0.34398 0.34499 0.34673 0.35058 0.35132 0.35321 0.35615 0.37748 0.38664 0.40101 0.41663 0.43660 0.45447 0.47107 0.47837 0.48690 0.52692 RFO step: Lambda=-4.17810755D-08. 1 2 0.00064930 0.00000029 0.00000237 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 R31 R32 R33 R34 R35 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 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 2.78429 1.87320 2.81231 2.66110 2.76852 2.92065 2.93102 2.09254 2.91500 2.09024 2.09008 2.87395 2.08991 2.09711 2.71681 2.70103 2.66198 2.92447 2.09464 2.09497 2.08571 2.08999 2.09083 2.67323 2.06947 2.67024 2.07508 2.67469 2.87467 2.08099 2.10314 2.07076 2.08633 2.08921 2.09338 1.89748 2.13104 2.03810 2.11386 1.92744 1.94375 1.85746 1.96398 1.87352 1.89280 1.93573 1.89711 1.90178 1.91223 1.93388 1.88195 1.92728 1.92366 1.91144 1.91766 1.93017 1.85233 2.10356 2.11835 2.06127 2.09668 2.10921 2.07721 1.99433 1.92528 1.89304 1.89945 1.89722 1.84872 1.94089 1.93764 1.92980 1.87617 1.89424 1.88304 2.13205 2.10070 2.05043 2.13503 2.06288 2.08527 2.07739 2.09564 2.11011 1.96404 1.82450 1.93370 1.92510 1.91375 1.90034 2.08308 2.10237 2.09767 1.94204 1.94864 1.94124 1.88327 1.87405 1.87108 1.16921 -3.02466 -0.98030 -0.47342 1.72203 -2.50149 2.64781 -1.43993 0.61974 -0.01577 3.12556 -3.13613 0.00520 -1.67949 2.45725 0.43974 1.44196 -0.70449 -2.72200 0.94736 -1.15595 3.08064 -1.23665 2.94323 0.89663 2.96540 0.86209 -1.18450 -1.12377 0.96433 3.05376 1.05130 3.13940 -1.05436 3.12116 -1.07392 1.01551 -0.94085 -3.06286 1.18874 1.15347 -0.96854 -3.00013 -3.05532 1.10585 -0.92574 0.46275 -2.66426 2.58832 -0.53870 -1.65576 1.50041 0.02179 -3.13411 -3.11954 0.00774 3.11626 -0.02871 -0.02559 3.11263 3.13966 0.00108 0.01249 -3.12610 1.17442 -0.85553 -2.94814 -2.94838 1.30485 -0.78776 -0.94251 -2.97245 1.21812 0.02291 -3.10776 -3.11540 0.03711 -0.01547 3.13842 3.12308 -0.00622 -0.00220 3.12713 3.12838 -0.02548 -2.80260 -0.69727 1.39199 0.35012 2.45545 -1.73847 -0.00008 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 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-0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00005 0.00008 -0.00003 -0.00002 0.00093 0.00086 0.00097 0.00032 0.00029 0.00035 -0.00056 -0.00059 -0.00053 -0.00017 -0.00018 0.00075 0.00073 -0.00012 -0.00004 -0.00010 -0.00099 -0.00091 -0.00097 -0.00010 -0.00020 -0.00031 -0.00007 -0.00017 -0.00028 0.00006 -0.00004 -0.00015 -0.00048 -0.00053 -0.00054 -0.00047 -0.00052 -0.00054 -0.00067 -0.00072 -0.00073 -0.00033 -0.00042 -0.00034 -0.00030 -0.00039 -0.00031 -0.00006 -0.00015 -0.00007 0.00053 0.00046 0.00063 0.00056 0.00058 0.00052 -0.00029 -0.00022 -0.00027 -0.00021 0.00022 0.00024 0.00021 0.00022 0.00013 0.00014 0.00006 0.00008 0.00021 0.00020 0.00039 0.00030 0.00029 0.00049 0.00022 0.00021 0.00041 -0.00006 0.00008 -0.00007 0.00006 0.00009 0.00019 0.00007 0.00017 -0.00009 -0.00019 -0.00023 -0.00033 0.00059 0.00070 0.00065 0.00073 0.00084 0.00079 2.78396 1.87319 2.81226 2.66107 2.76846 2.92065 2.93109 2.09260 2.91497 2.09021 2.09007 2.87383 2.08993 2.09714 2.71681 2.70095 2.66197 2.92456 2.09465 2.09496 2.08571 2.08997 2.09081 2.67323 2.06947 2.67023 2.07509 2.67470 2.87466 2.08101 2.10316 2.07075 2.08632 2.08919 2.09339 1.89767 2.13108 2.03801 2.11390 1.92748 1.94372 1.85765 1.96395 1.87339 1.89277 1.93563 1.89711 1.90164 1.91235 1.93383 1.88211 1.92727 1.92372 1.91139 1.91771 1.93019 1.85225 2.10355 2.11831 2.06132 2.09661 2.10933 2.07716 1.99437 1.92543 1.89300 1.89928 1.89724 1.84872 1.94097 1.93748 1.92976 1.87617 1.89427 1.88314 2.13204 2.10068 2.05045 2.13507 2.06286 2.08525 2.07739 2.09562 2.11012 1.96413 1.82453 1.93391 1.92499 1.91355 1.90033 2.08305 2.10240 2.09766 1.94205 1.94865 1.94119 1.88335 1.87402 1.87106 1.17014 -3.02380 -0.97933 -0.47310 1.72232 -2.50114 2.64725 -1.44052 0.61921 -0.01594 3.12537 -3.13538 0.00593 -1.67961 2.45721 0.43964 1.44097 -0.70540 -2.72297 0.94726 -1.15615 3.08033 -1.23672 2.94306 0.89635 2.96546 0.86205 -1.18465 -1.12425 0.96380 3.05322 1.05082 3.13887 -1.05490 3.12050 -1.07464 1.01478 -0.94117 -3.06328 1.18840 1.15317 -0.96894 -3.00044 -3.05538 1.10570 -0.92581 0.46328 -2.66380 2.58894 -0.53814 -1.65518 1.50093 0.02151 -3.13433 -3.11981 0.00753 3.11648 -0.02847 -0.02539 3.11285 3.13979 0.00122 0.01255 -3.12602 1.17462 -0.85534 -2.94775 -2.94808 1.30514 -0.78727 -0.94228 -2.97224 1.21853 0.02285 -3.10768 -3.11548 0.03717 -0.01538 3.13861 3.12315 -0.00604 -0.00230 3.12693 3.12815 -0.02581 -2.80201 -0.69657 1.39264 0.35085 2.45629 -1.73768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.002996 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.834352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 13 34 3 6 8 4 9 16 5 17 18 7 19 20 7 10 11 13 21 22 23 24 25 12 26 14 27 14 15 28 29 30 31 32 33 1.4734 0.9913 1.4882 1.4082 1.465 1.5455 1.551 1.1073 1.5426 1.1061 1.106 1.5208 1.1059 1.1097 1.4377 1.4293 1.4087 1.5476 1.1084 1.1086 1.1037 1.106 1.1064 1.4146 1.0951 1.413 1.0981 1.4154 1.5212 1.1012 1.1129 1.0958 1.104 1.1056 1.1078 -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 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 13 3 3 6 2 2 2 4 4 9 3 3 3 5 5 17 4 4 4 7 7 19 2 2 7 5 5 6 2 2 2 13 13 21 3 3 3 23 23 24 6 6 12 7 7 14 10 10 14 1 1 1 8 8 28 11 11 12 12 12 12 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 34 6 8 8 4 9 16 9 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 10 10 6 11 11 13 21 22 21 22 22 23 24 25 24 25 25 12 26 26 14 27 27 14 15 15 8 28 29 28 29 29 12 30 30 31 32 33 32 33 33 108.7178 122.0997 116.7743 121.1155 110.434 111.3688 106.4249 112.5276 107.3447 108.4495 110.9093 108.6963 108.9638 109.5625 110.803 107.828 110.4253 110.2178 109.5174 109.8738 110.5905 106.1304 120.5253 121.3724 118.1024 120.1311 120.8486 119.0151 114.267 110.3102 108.4635 108.8307 108.7026 105.924 111.2048 111.0185 110.5693 107.4966 108.5319 107.8904 122.1577 120.3611 117.481 122.3285 118.1941 119.4772 119.0254 120.0713 120.9003 112.5314 104.5362 110.7928 110.3 109.6495 108.8814 119.3516 120.457 120.1876 111.2707 111.6486 111.225 107.9035 107.3751 107.2051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 6 6 6 8 8 8 3 3 8 8 3 3 3 6 6 6 2 2 2 9 9 9 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 2 2 10 10 2 2 7 7 5 5 6 6 2 2 2 21 21 21 22 22 22 6 6 26 26 7 7 27 27 10 10 15 15 10 10 10 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 8 28 29 4 9 16 4 9 16 7 10 7 10 13 21 22 13 21 22 5 17 18 5 17 18 5 17 18 23 24 25 23 24 25 23 24 25 7 19 20 7 19 20 7 19 20 6 11 6 11 6 11 5 11 5 11 12 26 12 26 14 27 14 27 1 28 29 1 28 29 1 28 29 14 15 14 15 12 30 12 30 11 30 11 30 31 32 33 31 32 66.9909 -173.3001 -56.1669 -27.1251 98.6648 -143.3249 151.7082 -82.5019 35.5084 -0.9035 179.0812 -179.6869 0.2978 -96.2275 140.7899 25.1951 82.6181 -40.3645 -155.9592 54.2796 -66.2309 176.5077 -70.8547 168.6348 51.3734 169.9048 49.3943 -67.8671 -64.3873 55.2522 174.9675 60.2348 179.8743 -60.4104 178.8295 -61.531 58.1843 -53.9065 -175.4888 68.1098 66.0888 -55.4935 -171.8949 -175.0571 63.3606 -53.0408 26.5139 -152.6508 148.2996 -30.8651 -94.8681 85.9672 1.2487 -179.5713 -178.7365 0.4434 178.5484 -1.6447 -1.4665 178.3404 179.8894 0.0616 0.7156 -179.1122 67.2891 -49.0184 -168.9163 -168.93 74.7625 -45.1354 -54.0016 -170.3091 69.793 1.3126 -178.0617 -178.4996 2.1261 -0.8865 179.8181 178.9392 -0.3562 -0.1263 179.1711 179.2427 -1.4599 -160.5771 -39.9507 79.7552 20.0605 140.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848405 0.000000 3.341262 1.468866 0.000000 4.032019 2.462441 1.529353 0.000000 5.046363 2.914773 2.523018 1.521933 0.000000 3.778381 1.395452 2.483868 2.838321 2.546713 0.000000 4.759470 2.446641 2.871760 2.500330 1.508487 1.415822 0.000000 2.399664 1.457419 2.508096 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0.14536 0.16711 1.17419 0.81416 0.72236 0.63841 0.87711 0.89858 0.92830 0.10059 0.16278 0.24675 1.17432 0.81384 0.76194 0.31023 0.84788 0.94192 0.81476 -0.06059 -0.06170 0.17183 1.17427 0.81396 0.74694 0.37233 0.91961 0.88508 0.82099 -0.11111 -0.14521 0.18365 1.17426 0.81420 0.73556 0.62695 0.93438 0.82002 0.91265 0.26255 0.07913 0.14497 1.17422 0.81426 0.72715 0.67903 0.93022 0.91239 0.88372 0.25338 0.20252 0.14561 1.17423 0.81395 0.74014 0.54763 0.91792 0.91622 0.83510 0.08780 0.24254 0.28949 1.17435 0.81399 0.75131 0.54404 0.92675 0.92489 0.78094 0.04094 0.20298 0.25366 1.17435 0.81394 0.75766 0.35901 0.91699 0.91051 0.77759 -0.21369 -0.16221 0.16543 1.17433 0.81423 0.74588 0.58326 0.88565 0.90280 0.83237 0.18933 0.10520 0.10496 1.17429 0.81404 0.74584 0.52852 0.93299 0.91082 0.81274 0.22285 0.09515 0.24783 1.17416 0.81426 0.72559 0.71662 0.91286 0.91181 0.92882 0.20542 0.20544 0.23616 0.52449 0.26287 0.51544 0.24401 0.51806 0.27909 0.51763 0.25500 0.51828 0.25545 0.51808 0.25980 0.52024 0.24963 0.51455 0.24117 0.51630 0.27033 0.51447 0.26916 0.52355 0.24762 0.52203 0.24689 0.51955 0.22765 0.52287 0.28435 0.52203 0.24392 0.51484 0.26157 0.51456 0.26570 0.51320 0.25590 0.50187 0.16986 -2.4479 0.4559 2.1424 3.2848 -81.1387 -84.0269 -97.5571 -0.4811 -4.9079 6.5776 6.4355 3.5473 -9.9828 -0.4811 -4.9079 6.5776 -15.5344 -1.7312 0.4399 -0.5572 8.5394 2.8840 8.7067 -9.7169 3.3264 -7.5597 -2289.0872 -1483.9040 -462.1112 -90.9384 -0.7866 -46.4057 20.5837 3.7708 16.9917 -638.8285 -528.0619 -346.1630 26.4547 -24.4543 12.1484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098324 0.000000 3.406077 1.488209 0.000000 4.218807 2.491889 1.545540 0.000000 5.336135 2.918272 2.543592 1.542552 0.000000 4.076716 1.408193 2.534768 2.855177 2.564166 0.000000 5.100425 2.471133 2.929392 2.515909 1.520830 1.437674 0.000000 2.512623 1.465038 2.515042 3.790576 4.382208 2.502314 3.820640 0.000000 4.615082 2.510492 1.551027 2.575118 3.164262 3.446422 3.713068 3.265904 0.000000 4.560467 2.474197 3.849314 4.255250 3.859768 1.429323 2.458818 2.909580 4.683299 0.000000 6.239270 3.744503 4.337885 3.794009 2.548392 2.452720 1.408661 4.954926 5.038860 2.794379 0.000000 5.838605 3.775966 5.024021 5.132141 4.381248 2.489265 2.860510 4.323705 5.801418 1.414610 2.441439 0.000000 1.473384 2.530791 3.441435 4.437364 5.205647 3.317946 4.599957 1.547563 4.526728 3.454151 5.619721 4.765605 0.000000 6.575616 4.270501 5.218985 4.942477 3.862174 2.862380 2.471819 5.178784 5.948039 2.438724 1.413031 1.415385 5.713026 0.000000 6.708394 5.016528 6.377312 6.605418 5.902296 3.874399 4.381493 5.234517 7.120926 2.543964 3.844908 1.521210 5.488315 2.555156 0.000000 2.695625 2.091141 1.107326 2.152969 3.475469 3.329290 3.876383 2.575858 2.172307 4.507287 5.268792 5.769001 3.134473 6.084216 7.039945 0.000000 3.789070 2.778415 2.169827 1.106106 2.178428 3.046243 2.808000 3.928828 3.509324 4.291289 3.945631 5.130073 4.182013 4.984322 6.544416 2.397349 0.000000 4.857808 3.439376 2.173245 1.106025 2.194224 3.925985 3.481102 4.632542 2.742583 5.341001 4.678983 6.199997 5.283593 5.919861 7.686619 2.524640 1.787699 0.000000 6.044304 3.912617 3.504435 2.186705 1.105933 3.418307 2.163228 5.365425 4.167361 4.578414 2.691595 4.861327 6.026368 4.081824 6.359005 4.308433 2.491056 2.560252 0.000000 6.031611 3.367601 2.850996 2.180557 1.109744 3.126683 2.175215 4.778088 2.883007 4.388899 3.049597 4.887884 5.836238 4.338682 6.379000 3.867060 3.090974 2.486123 1.771037 0.000000 3.443200 2.121860 3.367136 4.603971 4.906035 2.695867 4.091719 1.108437 3.848655 2.635727 5.027818 3.968702 2.175072 5.001983 4.660155 3.612522 4.815410 5.492494 5.910152 5.199377 0.000000 2.713680 2.098594 2.554507 4.041009 4.826133 3.368362 4.546253 1.108612 2.919407 3.938994 5.784053 5.344572 2.173530 6.133921 6.264037 2.381444 4.322595 4.673556 5.852317 5.060968 1.769729 0.000000 5.434450 2.821197 2.205051 2.846408 2.857773 3.336999 3.352189 3.767255 1.103712 4.525394 4.521758 5.455456 5.144177 5.451820 6.789254 3.101056 3.884392 3.079936 3.857737 2.269007 4.119567 3.619438 0.000000 4.566658 2.748723 2.204401 3.535873 4.137919 3.838950 4.419049 2.997859 1.105975 4.860457 5.715600 6.074565 4.343820 6.438474 7.250233 2.533136 4.348749 3.772190 5.187535 3.869195 3.439962 2.370944 1.781951 0.000000 5.134534 3.466175 2.199023 2.839219 3.607503 4.410110 4.486168 4.195518 1.106419 5.714164 5.801284 6.802898 5.310405 6.837679 8.165081 2.504818 3.779438 2.553842 4.446605 3.243709 4.873762 3.718426 1.794045 1.788620 0.000000 4.250853 2.728290 4.213006 4.900934 4.754733 2.196492 3.460173 2.565824 5.018430 1.095118 3.888978 2.151777 2.928521 3.416793 2.704611 4.681027 4.891024 5.970507 5.542359 5.258445 2.041214 3.604102 5.008852 4.971365 6.076745 0.000000 7.085936 4.623657 4.962879 4.141553 2.728301 3.440931 2.156789 5.926562 5.571186 3.892339 1.098083 3.435325 6.595692 2.174737 4.727229 5.907376 4.315990 4.847384 2.467143 3.110149 6.063516 6.690644 4.975276 6.366177 6.191026 4.986821 0.000000 2.048903 2.729625 3.809504 4.493454 5.063691 3.053850 4.262760 2.188632 5.061281 2.949323 5.086307 4.094874 1.101213 5.044161 4.760888 3.679476 4.073130 5.448522 5.762048 5.828443 2.613411 3.086929 5.536255 5.050645 5.885576 2.496846 6.066813 0.000000 2.138618 3.464103 4.405773 5.511755 6.254303 4.211401 5.570639 2.189039 5.308290 4.090914 6.519751 5.348421 1.112932 6.452523 5.819325 4.049479 5.289777 6.329655 7.105293 6.824903 2.417494 2.574281 5.930398 4.928999 6.098917 3.313231 7.539198 1.801250 0.000000 7.601089 5.366263 6.285960 5.910689 4.731512 3.958132 3.459186 6.249490 6.977401 3.436174 2.183386 2.182626 6.729849 1.095799 2.770983 7.159198 5.922667 6.842229 4.777334 5.153925 6.016921 7.214551 6.414424 7.484106 7.841819 4.322518 2.508857 5.998594 7.428362 0.000000 7.559184 5.897027 7.185288 7.224628 6.395155 4.654590 4.901703 6.236205 7.969248 3.442766 4.083162 2.179799 6.420294 2.683491 1.104039 7.875411 7.104845 8.287604 6.686933 6.899514 5.727859 7.284615 7.581713 8.188902 8.978809 3.740810 4.781050 5.604059 6.790869 2.460844 0.000000 6.292988 5.106821 6.535303 6.874121 6.395483 4.154484 4.899653 5.069081 7.398122 2.753976 4.569812 2.185686 5.046245 3.393522 1.105563 7.045183 6.693277 7.977515 6.891701 6.969392 4.497020 6.118529 7.220714 7.443647 8.446948 2.538843 5.511912 4.263542 5.234581 3.705015 1.786511 0.000000 7.245791 5.367924 6.740800 7.121499 6.375975 4.315082 4.880888 5.480344 7.272984 3.006315 4.395319 2.182058 5.925276 3.158755 1.107767 7.448747 7.203395 8.176742 6.927042 6.688266 4.726849 6.417316 6.862009 7.289011 8.348897 3.023939 5.262750 5.353357 6.147410 3.329000 1.782274 1.781554 0.000000 0.991256 3.502513 3.584342 4.587139 5.812948 4.678713 5.714883 2.749799 4.542901 5.236352 6.940414 6.580461 2.022577 7.333172 7.451963 2.705497 4.314179 5.073902 6.584743 6.381219 3.673537 2.540343 5.474958 4.334810 4.952764 4.871691 7.777367 2.877786 2.378503 8.386403 8.357233 7.050460 7.893891 0.000000 0.7774530 0.4774344 0.3402074 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7769 LenP2D= 25958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.99D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.546831973926 -635.646665451819 -0.099833477894 -635.865428565172 -0.218763113353 -635.874736726086 -0.009308160914 -635.882795707444 -0.008058981358 -635.884086247666 -0.001290540222 -635.884113001469 -0.000026753803 -635.884115966558 -0.000002965089 -635.884337895411 -0.000221928853 -635.884338081556 -0.000000186144 -635.884338258561 -0.000000177005 -635.884338446369 -0.000000187808 -635.884338457247 -0.000000010877 -635.884338457334 -0.000000000088 -635.884338457383 -0.000000000049 -635.884338457389 -0.000000000005 -635.884338457 16 6.334931606197e+02 -3.557818632062e+03 1.249488589922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.63080927e-01 1.79361354e-01 8.42894751e-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 8 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 1 -0.004119807 -0.006925104 -0.031773575 -0.001197144 0.001796320 0.002672898 -0.001615063 -0.003090424 0.000787420 -0.001664359 -0.001250044 -0.005853002 -0.000281187 0.001858660 -0.000541254 -0.001644257 0.001499377 -0.000584158 0.003832059 -0.019531073 -0.004887224 0.003215182 -0.005134674 0.003970569 -0.001907593 -0.004033468 0.005259432 -0.000615708 0.008970153 0.003144222 -0.010184208 0.000934318 0.000507368 0.000067397 0.009228631 0.000542998 0.008106336 0.012283409 0.008163752 0.013167191 -0.011282565 -0.003436417 0.004738601 0.006613239 -0.001092368 -0.003763688 0.006085035 -0.002506686 -0.000519532 0.004067077 -0.003904283 -0.006094119 -0.003405478 0.001988322 0.003240983 -0.004882154 -0.002880109 -0.001471878 -0.007229377 0.004868036 0.007674492 0.003548764 0.005029983 -0.006470592 -0.003096284 0.002332660 0.005675597 -0.002103514 0.000460253 -0.002407512 0.004805650 0.004630364 -0.005216538 -0.005737159 0.000444503 -0.002834664 0.005254022 0.001246828 -0.001447438 -0.006742764 -0.002538251 0.003974597 -0.002414007 -0.003584024 0.001232103 0.012266691 0.008446318 0.006983014 0.000805391 -0.000724922 0.005386324 -0.001684036 -0.000917119 -0.000967617 0.007357307 0.000545782 0.003694429 0.004028513 0.007179966 -0.016565400 -0.002860432 0.003001719 0.031773575 0.006289736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.896151011526 -635.896164564511 -0.000013552984 -635.896163890377 0.000000674134 -635.896164888719 -0.000000998342 -635.896164890084 -0.000000001366 -635.896164895148 -0.000000005064 -635.896164895413 -0.000000000265 -635.896164895400 0.000000000013 -635.896164895393 0.000000000007 -635.896164895 9 6.325748971856e+02 -3.521826521651e+03 1.232064669498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.73165 0.90508 0.90060 0.92153 0.21073 0.20616 0.23754 0.51849 0.25582 0.51249 0.25041 0.51380 0.28792 0.51375 0.25905 0.51242 0.27082 0.51277 0.26962 0.51524 0.26247 0.51139 0.25240 0.51176 0.27836 0.50982 0.27888 0.51947 0.26266 0.51740 0.26073 0.51499 0.23272 0.51390 0.29841 0.51705 0.25597 0.51114 0.26677 0.51038 0.27044 0.50804 0.26273 0.49196 0.17920 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 O 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 H -0.426286 -0.185115 -0.059132 -0.446178 -0.571552 0.268138 0.375558 -0.458101 -0.705054 -0.541010 -0.424950 0.475481 -0.317865 -0.467063 -0.825250 0.225690 0.237107 0.198279 0.227209 0.216762 0.217617 0.222287 0.236216 0.209877 0.211302 0.217866 0.221871 0.252296 0.187687 0.226980 0.222084 0.219186 0.229228 0.328838 0.00000 -9.20368705e-01 2.79681813e-01 7.91616071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3393 0.7109 2.0121 3.1664 -82.1562 -83.0768 -97.7558 -0.3679 -5.8773 6.7865 5.5068 4.5861 -10.0929 -0.3679 -5.8773 6.7865 -15.8093 2.4845 -4.0871 -3.4081 12.5567 6.4204 7.9753 -7.8352 3.5992 -8.5812 -2423.7895 -1532.4853 -435.4435 -98.1592 -7.8332 -55.8308 27.2730 16.9862 12.7010 -661.9535 -560.8540 -352.1426 38.2060 -22.6931 12.7595 0 -635.8961649 3.938E-9 2.152E-5 4.0941404,3.4096656,-7.5038061,-0.2735061,-4.3696258,5.0456194 C01 [X(C13H19N1O1)] -0.9203687 0.2796818 0.7916161 @ 0.000058675 0.000007303 0.000068161 0.000014718 0.000020114 0.000029856 0.000016854 0.000035519 0.000007919 0.000006120 -0.000009945 -0.000046860 0.000002204 0.000063287 0.000017413 0.000015653 0.000010045 -0.000001999 -0.000030201 -0.000054395 -0.000022713 0.000016864 -0.000054336 -0.000006080 -0.000002688 -0.000025313 0.000037374 -0.000013203 -0.000012587 -0.000005980 -0.000000649 0.000036167 0.000004928 -0.000001461 0.000008936 -0.000012366 -0.000078570 0.000020119 -0.000067339 0.000003528 -0.000028846 0.000000095 0.000000164 -0.000000179 -0.000029904 -0.000018872 -0.000008354 -0.000002705 -0.000010169 0.000007586 0.000019101 0.000000539 0.000005368 0.000024975 -0.000002123 -0.000016035 0.000001934 -0.000005230 -0.000009375 0.000003738 -0.000011340 0.000016447 0.000004918 0.000005776 -0.000003092 0.000005005 -0.000000550 0.000002383 0.000007673 0.000016381 0.000009520 -0.000005326 0.000008686 0.000007369 0.000003921 -0.000000442 -0.000003392 -0.000004700 -0.000001980 -0.000006737 -0.000007553 0.000004060 -0.000010605 -0.000001344 0.000012168 -0.000005185 0.000012712 -0.000006741 0.000003110 -0.000017346 -0.000002750 -0.000003660 -0.000010607 -0.000001813 -0.000005312 0.000001206 0.000007806 -0.000005999 -0.000006805 -0.000001416 0.000010078 -0.000001301 186.14519999999993 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000103844 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9882.inp" -scrdir="/scratch/" chk=000103844-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 000103844 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 16 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 1 15.9949146 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 1.0078250 0 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 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 (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| 0.000112 0.000025 0.030103 0.007130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.2907852444 188 436 188 56 56 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 34 34 34 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 0 186.14519999999993 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098324 0.000000 3.406077 1.488208 0.000000 4.218807 2.491889 1.545539 0.000000 5.336135 2.918272 2.543592 1.542552 0.000000 4.076715 1.408193 2.534767 2.855176 2.564166 0.000000 5.100424 2.471133 2.929391 2.515909 1.520829 1.437674 0.000000 2.512623 1.465038 2.515042 3.790575 4.382208 2.502313 3.820640 0.000000 4.615083 2.510492 1.551027 2.575118 3.164262 3.446422 3.713069 3.265904 0.000000 4.560467 2.474197 3.849313 4.255250 3.859767 1.429323 2.458818 2.909580 4.683299 0.000000 6.239270 3.744503 4.337885 3.794009 2.548392 2.452721 1.408661 4.954926 5.038861 2.794379 0.000000 5.838605 3.775966 5.024020 5.132141 4.381248 2.489265 2.860510 4.323705 5.801418 1.414610 2.441439 0.000000 1.473384 2.530791 3.441435 4.437363 5.205646 3.317945 4.599956 1.547563 4.526728 3.454151 5.619722 4.765605 0.000000 6.575615 4.270501 5.218985 4.942478 3.862174 2.862381 2.471820 5.178785 5.948039 2.438724 1.413031 1.415385 5.713026 0.000000 6.708394 5.016528 6.377312 6.605418 5.902296 3.874399 4.381493 5.234516 7.120926 2.543964 3.844908 1.521210 5.488315 2.555156 0.000000 2.695624 2.091140 1.107326 2.152969 3.475470 3.329289 3.876383 2.575858 2.172307 4.507287 5.268792 5.769001 3.134473 6.084217 7.039945 0.000000 3.789070 2.778414 2.169826 1.106106 2.178427 3.046242 2.807999 3.928828 3.509323 4.291289 3.945631 5.130073 4.182012 4.984322 6.544416 2.397349 0.000000 4.857808 3.439376 2.173246 1.106025 2.194224 3.925985 3.481102 4.632542 2.742583 5.341002 4.678983 6.199997 5.283593 5.919861 7.686619 2.524640 1.787699 0.000000 6.044304 3.912618 3.504436 2.186706 1.105933 3.418307 2.163229 5.365425 4.167361 4.578415 2.691595 4.861327 6.026368 4.081824 6.359005 4.308434 2.491057 2.560253 0.000000 6.031611 3.367600 2.850996 2.180557 1.109745 3.126683 2.175215 4.778089 2.883007 4.388899 3.049598 4.887884 5.836238 4.338683 6.379000 3.867060 3.090973 2.486123 1.771037 0.000000 3.443201 2.121861 3.367136 4.603971 4.906036 2.695867 4.091719 1.108438 3.848655 2.635728 5.027819 3.968702 2.175072 5.001983 4.660154 3.612523 4.815410 5.492494 5.910153 5.199377 0.000000 2.713681 2.098595 2.554507 4.041009 4.826133 3.368362 4.546253 1.108612 2.919408 3.938994 5.784054 5.344572 2.173531 6.133921 6.264036 2.381445 4.322595 4.673557 5.852318 5.060969 1.769729 0.000000 5.434449 2.821196 2.205051 2.846408 2.857773 3.336998 3.352189 3.767255 1.103712 4.525393 4.521758 5.455455 5.144177 5.451821 6.789254 3.101055 3.884391 3.079936 3.857737 2.269007 4.119567 3.619438 0.000000 4.566658 2.748722 2.204402 3.535873 4.137920 3.838950 4.419049 2.997860 1.105975 4.860457 5.715601 6.074565 4.343820 6.438474 7.250233 2.533137 4.348749 3.772190 5.187536 3.869195 3.439962 2.370944 1.781951 0.000000 5.134535 3.466174 2.199024 2.839219 3.607503 4.410109 4.486168 4.195518 1.106419 5.714163 5.801284 6.802898 5.310406 6.837679 8.165080 2.504818 3.779437 2.553842 4.446605 3.243708 4.873763 3.718427 1.794045 1.788620 0.000000 4.250853 2.728291 4.213006 4.900934 4.754733 2.196493 3.460173 2.565823 5.018431 1.095119 3.888978 2.151777 2.928520 3.416794 2.704611 4.681027 4.891024 5.970507 5.542360 5.258445 2.041214 3.604102 5.008851 4.971365 6.076745 0.000000 7.085936 4.623657 4.962879 4.141553 2.728301 3.440931 2.156789 5.926563 5.571187 3.892339 1.098083 3.435325 6.595692 2.174737 4.727229 5.907377 4.315990 4.847384 2.467143 3.110150 6.063517 6.690645 4.975276 6.366178 6.191026 4.986821 0.000000 2.048904 2.729625 3.809504 4.493454 5.063691 3.053850 4.262760 2.188632 5.061281 2.949323 5.086307 4.094874 1.101212 5.044161 4.760887 3.679477 4.073131 5.448523 5.762048 5.828443 2.613411 3.086929 5.536255 5.050645 5.885577 2.496846 6.066813 0.000000 2.138618 3.464104 4.405773 5.511755 6.254304 4.211401 5.570639 2.189038 5.308290 4.090914 6.519751 5.348421 1.112932 6.452523 5.819324 4.049479 5.289777 6.329656 7.105293 6.824903 2.417494 2.574281 5.930398 4.928999 6.098917 3.313230 7.539199 1.801250 0.000000 7.601089 5.366263 6.285960 5.910689 4.731512 3.958133 3.459186 6.249491 6.977402 3.436174 2.183386 2.182626 6.729849 1.095799 2.770983 7.159198 5.922667 6.842229 4.777334 5.153925 6.016921 7.214551 6.414424 7.484106 7.841819 4.322518 2.508857 5.998594 7.428362 0.000000 7.559183 5.897027 7.185287 7.224627 6.395155 4.654590 4.901702 6.236204 7.969247 3.442766 4.083161 2.179799 6.420293 2.683490 1.104039 7.875410 7.104844 8.287604 6.686932 6.899514 5.727858 7.284614 7.581712 8.188902 8.978809 3.740810 4.781050 5.604058 6.790868 2.460843 0.000000 6.292988 5.106821 6.535303 6.874121 6.395484 4.154484 4.899653 5.069081 7.398122 2.753977 4.569813 2.185686 5.046244 3.393523 1.105563 7.045183 6.693277 7.977515 6.891701 6.969393 4.497020 6.118529 7.220714 7.443647 8.446948 2.538843 5.511912 4.263541 5.234581 3.705015 1.786511 0.000000 7.245791 5.367924 6.740799 7.121498 6.375975 4.315082 4.880887 5.480344 7.272984 3.006315 4.395319 2.182058 5.925275 3.158755 1.107767 7.448746 7.203395 8.176742 6.927041 6.688266 4.726849 6.417315 6.862008 7.289011 8.348896 3.023939 5.262750 5.353357 6.147410 3.328999 1.782274 1.781555 0.000000 0.991256 3.502513 3.584342 4.587139 5.812948 4.678713 5.714883 2.749799 4.542901 5.236352 6.940415 6.580461 2.022577 7.333172 7.451963 2.705497 4.314178 5.073903 6.584743 6.381219 3.673537 2.540343 5.474957 4.334810 4.952764 4.871690 7.777367 2.877785 2.378503 8.386403 8.357232 7.050459 7.893891 0.000000 C13H19NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,9,14,4,11,5,8,13,10,12,3,7,6,2,1/CRV:3.3,5.3,9.3,10.3,12.3,13.3/rA:34ONCCCC3C3CCC3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s6;s7;s10;s1s8;s11s12;s12;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s11;s13;s13;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7774530 0.4774344 0.3402074 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= 8256 NPrTT= 41413 LenC2= 7769 LenP2D= 25958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.99D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.584830482450 -635.671880333635 -0.087049851185 -635.872193069410 -0.200312735775 -635.883712162153 -0.011519092743 -635.894349511492 -0.010637349339 -635.895877231927 -0.001527720435 -635.895911731775 -0.000034499848 -635.895916980915 -0.000005249140 -635.896159111787 -0.000242130872 -635.896159253243 -0.000000141456 -635.896159619058 -0.000000365815 -635.896159825342 -0.000000206285 -635.896159845535 -0.000000020193 -635.896159845845 -0.000000000309 -635.896159845967 -0.000000000122 -635.896159845958 0.000000000009 -635.896159845947 0.000000000011 -635.896159846 17 6.325749292838e+02 -3.521826666148e+03 1.232064791774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209716. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 3.50D+02 1.19D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 9.09D+01 1.79D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.39D-01 3.90D-02. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 4.32D-05 4.71D-04. 51 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 5.53D-09 6.59D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 4.37D-13 6.51D-08. 2 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 5.36D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 464 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.625 5.447 156.986 -7.034 12.451 101.641 343.194 1.298 277.796 -16.122 33.273 169.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2164.800S 2017-07-29T07:29:52.000+02:00 -18.76329 -14.00547 -9.94572 -9.93455 -9.93403 -9.93035 -9.89585 -9.89067 -9.89023 -9.88880 -9.88442 -9.88286 -9.87953 -9.87917 -9.87404 -0.92903 -0.85844 -0.75575 -0.72893 -0.69269 -0.67628 -0.65337 -0.63113 -0.60408 -0.58216 -0.55723 -0.54020 -0.52096 -0.47117 -0.46016 -0.43707 -0.42812 -0.42022 -0.40766 -0.40376 -0.38539 -0.38046 -0.36715 -0.35923 -0.35824 -0.35107 -0.34295 -0.33836 -0.32940 -0.32307 -0.31740 -0.30813 -0.29339 -0.28226 -0.27989 -0.27415 -0.26804 -0.24153 -0.22042 -0.19325 -0.14676 -0.01702 -0.00004 0.03273 0.07689 0.07888 0.09712 0.10429 0.10559 0.10986 0.11539 0.12188 0.12637 0.13047 0.13459 0.13711 0.15169 0.16034 0.16277 0.16482 0.16876 0.17222 0.17576 0.18768 0.19319 0.19488 0.19992 0.20744 0.21077 0.21967 0.22069 0.23045 0.25099 0.25454 0.26149 0.26513 0.27869 0.28008 0.28843 0.30171 0.30653 0.31662 0.32181 0.33089 0.33757 0.34728 0.35327 0.35904 0.38026 0.38699 0.39348 0.39536 0.40384 0.41031 0.41523 0.42275 0.43373 0.43471 0.44672 0.45059 0.46482 0.47206 0.48010 0.50013 0.51154 0.51595 0.52570 0.53804 0.55209 0.57497 0.60040 0.63071 0.64360 0.65332 0.66792 0.69222 0.75224 0.75785 0.76242 0.78180 0.78885 0.81856 0.83792 0.87297 0.88139 0.90597 0.91137 0.94339 0.95072 0.95796 0.98248 0.99356 1.02092 1.02182 1.04908 1.06411 1.07221 1.07897 1.10049 1.10971 1.12074 1.13020 1.13754 1.15658 1.16827 1.17837 1.19081 1.22672 1.23759 1.27705 1.30397 1.31303 1.36683 1.43174 1.43676 1.47687 1.59314 1.65327 22.33828 22.48104 22.52136 22.58186 22.60602 22.61705 22.64116 22.65371 22.65818 22.69232 22.72733 22.74620 22.82469 31.58808 41.47468 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 O 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 H -0.426296 -0.185092 -0.059283 -0.446103 -0.571553 0.268224 0.375551 -0.458039 -0.705013 -0.541035 -0.424997 0.475486 -0.317873 -0.467074 -0.825257 0.225713 0.237093 0.198272 0.227204 0.216753 0.217599 0.222266 0.236218 0.209878 0.211301 0.217868 0.221875 0.252296 0.187692 0.226984 0.222085 0.219187 0.229228 0.328843 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 O N C C C C C C C C C C C C C -0.097453 -0.185092 0.166430 -0.010738 -0.127596 0.268224 0.375551 -0.018174 -0.047616 -0.323167 -0.203122 0.475486 0.122115 -0.240090 -0.154757 0.00000 -9.23476343e-01 2.99213994e-01 7.80725785e-01 1.95625459e+02 5.44686994e+00 1.56985961e+02 -7.03392913e+00 1.24507208e+01 1.01640546e+02 -12.9250 -8.8390 -0.0004 0.0003 0.0005 11.6495 16.3833 43.8002 50.9413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.2154 43.3511 50.7305 71.2067 106.9671 132.1146 175.3867 209.4020 217.4145 251.0110 269.9961 299.8353 324.2128 347.2581 389.5307 398.9724 410.5163 453.1173 477.1233 494.1145 513.2683 525.7138 594.1058 624.6262 691.7247 709.4847 738.1233 799.4540 800.8583 831.1070 841.4625 861.6271 900.2731 923.2517 936.3777 942.5716 974.8014 989.1394 1003.5284 1025.9761 1035.7916 1044.0745 1050.7426 1092.9502 1116.5378 1142.0687 1156.6680 1179.6245 1190.0098 1200.7952 1220.8577 1227.9115 1268.5062 1276.7984 1309.4787 1312.2574 1331.0683 1336.9983 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1.0993 1.0989 1.0989 1.0941 1.0875 1.0902 1.0947 1.0663 0.0000 0.0042 0.0061 0.0139 0.0211 0.0255 0.0580 0.0434 0.0692 0.0704 0.1142 0.0725 0.1398 0.1530 0.3558 0.2306 0.3218 0.3577 0.3497 0.4452 0.5664 0.4539 0.7479 0.5565 1.4193 0.9350 0.9531 0.5250 0.8449 1.0320 0.6179 1.2786 0.9559 0.8499 0.8462 1.0037 1.0934 1.0398 0.9836 0.9965 1.5507 1.0080 1.3101 1.2722 1.4571 1.2120 1.1389 1.2868 1.4215 1.2733 1.8463 1.6450 1.3774 1.5725 1.4543 1.5166 1.3641 1.5395 1.5660 1.4397 1.3445 3.5433 1.5370 2.4732 1.4125 2.7710 1.3613 1.3642 1.3729 1.3526 1.3810 1.3680 1.6935 1.4134 4.0579 9.1894 10.2509 5.4487 5.5078 5.4598 5.4464 5.4178 5.6571 5.7023 5.9107 5.9125 6.0011 6.0869 6.0981 6.1395 6.1839 6.1830 6.1830 6.3136 6.3644 7.9138 0.2796 0.5428 0.8585 5.8196 1.8793 6.4200 1.0015 1.0585 1.5014 0.5681 12.4906 120.9281 28.5559 28.4538 2.6847 11.6015 3.9005 4.0403 6.1798 1.3540 4.9433 10.8860 13.8422 3.0352 1.6864 0.1161 0.2658 28.5070 21.6864 0.6253 10.4414 11.9271 5.5664 0.2834 0.6307 14.7076 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