Gaussian 09 GINC-KIMIK2025 CBGUSER 000244187 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:12,11,10,6,7,9,3,8,5,4,2,1/E:(4,5)/CRV:8.3,9.3,10.3,12.2/rA:31N2CCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s8;s5;s8;s9;s3;s3;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8838.inp" -scrdir="/scratch/" chk=000244187.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244187 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 14 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 14.0030740 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 2 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 (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 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 3 6 7 4 13 14 5 8 10 15 16 17 18 19 20 9 11 12 21 22 23 24 25 26 27 28 29 30 31 1.4998 1.3037 1.5726 1.5329 1.5328 1.5141 1.1023 1.1022 1.4985 1.3429 1.4872 1.0931 1.0958 1.0983 1.0958 1.0931 1.0983 1.5114 1.4958 1.5283 1.1093 1.1094 1.0991 1.0998 1.1031 1.1006 1.0979 1.0992 1.097 1.0954 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 13 3 3 5 1 1 4 2 2 2 15 15 16 2 2 2 18 18 19 4 4 9 8 8 8 12 12 21 5 5 5 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 3 6 7 6 7 7 4 13 14 13 14 14 5 8 8 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 9 11 11 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.8789 104.924 108.819 108.7743 111.5285 111.5794 110.9713 105.1327 111.347 111.4391 111.3138 111.2482 106.4608 104.9075 124.81 130.2815 114.1383 121.6682 124.1907 111.5965 111.5701 110.5702 108.3115 107.9398 106.6513 111.5921 111.5951 110.5679 108.3201 106.6111 107.9514 121.4754 123.8399 114.6846 111.0513 110.8847 110.0495 109.8359 109.9406 104.907 111.0224 111.4924 111.3386 108.1929 107.114 107.4862 111.8068 112.4452 110.9826 106.6652 107.4831 107.1696 111.3514 111.2348 111.5175 107.7005 107.1378 107.691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 2 2 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 13 13 14 14 3 3 8 8 3 3 5 5 1 1 1 4 4 4 4 4 4 11 11 11 4 4 4 9 9 9 8 8 8 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 6 7 4 10 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 8 5 8 5 8 1 10 1 10 9 11 9 11 23 24 25 23 24 25 12 21 22 12 21 22 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -0.7599 118.7159 -120.2728 -0.0992 179.3078 1.2771 -119.3841 121.9097 -116.3696 122.9691 4.2629 118.8966 -1.7646 -120.4709 178.251 -60.4273 58.0928 -66.4762 54.8454 173.3655 58.597 179.9186 -61.5613 60.0621 -178.5907 -58.4203 -55.2126 66.1347 -173.695 179.7428 -58.9099 61.2605 -1.3117 178.3385 119.3713 -60.9785 -122.0699 57.5803 0.9465 -178.4433 -178.677 1.9332 1.0935 -178.9606 -179.3497 0.5962 -113.1442 126.1386 6.1041 66.2015 -54.5157 -174.5502 -93.0822 29.3309 144.9478 86.9673 -150.6196 -35.0027 45.7331 165.6988 -74.2675 -134.3177 -14.352 105.6817 59.5225 179.6633 -60.0953 -63.4965 56.6443 176.8857 -178.444 -58.3032 61.9381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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= 5844 LenP2D= 19923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00098 0.00330 0.00337 0.00359 0.00383 0.00568 0.01136 0.01679 0.01779 0.02113 0.02997 0.04005 0.04155 0.04287 0.04955 0.05505 0.05536 0.05552 0.05556 0.05562 0.05620 0.05636 0.05787 0.06872 0.07254 0.07478 0.07540 0.08097 0.08626 0.09275 0.09493 0.12855 0.14044 0.14775 0.15900 0.15979 0.15990 0.16000 0.16001 0.16003 0.16005 0.16013 0.16022 0.16026 0.16062 0.16135 0.16176 0.16854 0.18177 0.22088 0.22781 0.24518 0.24997 0.25506 0.25920 0.28303 0.28465 0.29351 0.30200 0.30666 0.31321 0.32218 0.32674 0.32835 0.33324 0.33342 0.33439 0.33458 0.33513 0.33697 0.33758 0.33796 0.33870 0.33902 0.33982 0.34049 0.34092 0.34150 0.34162 0.34184 0.34404 0.34475 0.35058 0.46720 0.60146 0.61332 RFO step: Lambda=-3.69352142D-08. 1 2 3 0.00188036 0.00000156 0.00000000 0.00000110 0.00000028 0.00000028 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 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 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 2.85004 2.49898 2.96481 2.92698 2.91834 2.90166 2.09352 2.08813 2.82659 2.59705 2.85842 2.09002 2.08890 2.08663 2.08832 2.09020 2.08674 2.88764 2.86972 2.93837 2.08832 2.09540 2.08788 2.09025 2.08174 2.07368 2.09390 2.09612 2.08814 2.08913 2.08899 1.91951 1.84463 1.87515 1.89071 1.95212 1.96829 1.92768 1.82272 1.92887 1.94836 1.93425 1.96190 1.86898 1.83186 2.16570 2.28546 1.99436 2.06698 2.22171 1.93012 1.93291 1.92254 1.89498 1.89685 1.88538 1.93283 1.93082 1.92452 1.89368 1.88423 1.89659 2.09665 2.20614 1.98027 1.96309 1.93334 1.90466 1.90046 1.89504 1.86426 1.95077 1.94621 1.89389 1.88051 1.90201 1.88915 1.99316 1.92061 1.92543 1.88137 1.88444 1.85296 1.93568 1.93487 1.94126 1.88782 1.87978 1.88219 -0.11349 1.97330 -2.22720 0.03556 -3.12238 0.14220 -1.93871 2.26633 -1.89311 2.30917 0.23102 2.20478 0.12388 -1.95427 3.07585 -1.10582 0.97877 -1.19057 0.91095 2.99553 1.01699 3.11851 -1.08009 1.05297 -3.12991 -1.03141 -0.98241 1.11789 -3.06680 3.10227 -1.08061 1.01788 -0.12169 3.03708 1.95557 -1.16884 -2.23688 0.92190 0.05945 -3.06407 -3.10098 0.05868 -0.01406 -3.13686 -3.13368 0.02671 -2.18657 1.99044 -0.08872 0.93628 -1.16988 3.03414 -1.64662 0.48470 2.53240 1.47849 -2.67338 -0.62568 0.19701 2.31537 -1.92898 -2.92686 -0.80851 1.23033 1.07912 -3.10657 -1.01248 -1.07071 1.02679 3.12088 -3.09436 -0.99687 1.09722 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00013 -0.00008 0.00011 -0.00012 0.00016 0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00013 0.00004 0.00027 -0.00022 0.00017 -0.00017 -0.00007 0.00007 -0.00002 0.00001 0.00018 -0.00019 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00015 -0.00016 -0.00004 0.00009 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00007 0.00006 0.00004 0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00001 -0.00002 0.00009 -0.00006 0.00002 -0.00010 0.00007 0.00007 0.00001 -0.00001 -0.00004 -0.00006 -0.00007 0.00010 -0.00004 -0.00001 0.00009 0.00006 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00144 0.00179 0.00174 -0.00061 -0.00049 -0.00166 -0.00191 -0.00183 -0.00209 -0.00233 -0.00226 -0.00200 -0.00225 -0.00217 0.00015 0.00015 0.00020 0.00044 0.00044 0.00049 0.00030 0.00029 0.00034 0.00008 0.00013 0.00010 0.00028 0.00033 0.00029 0.00024 0.00029 0.00025 0.00132 0.00095 0.00143 0.00106 0.00136 0.00100 -0.00049 -0.00064 -0.00009 -0.00024 0.00004 0.00019 -0.00042 -0.00028 -0.00029 -0.00029 -0.00032 -0.00015 -0.00014 -0.00018 -0.00042 -0.00033 -0.00031 -0.00055 -0.00045 -0.00044 0.00244 0.00230 0.00242 0.00257 0.00243 0.00255 -0.00041 -0.00041 -0.00042 -0.00046 -0.00046 -0.00048 -0.00050 -0.00050 -0.00051 -0.00003 -0.00003 0.00005 0.00001 0.00006 -0.00003 0.00000 -0.00002 -0.00002 -0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00004 0.00005 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00005 0.00004 -0.00005 0.00005 -0.00007 -0.00002 -0.00005 0.00005 -0.00005 -0.00003 0.00000 0.00007 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00009 0.00001 0.00003 0.00006 0.00004 -0.00010 0.00007 0.00003 -0.00012 -0.00002 0.00006 0.00003 -0.00003 0.00008 -0.00012 0.00006 0.00001 -0.00005 -0.00001 0.00012 0.00003 0.00002 -0.00004 0.00006 -0.00008 0.00002 0.00001 0.00001 -0.00009 0.00003 0.00003 0.00002 0.00010 0.00020 0.00017 0.00009 0.00037 -0.00024 -0.00020 -0.00029 -0.00034 -0.00030 -0.00039 -0.00030 -0.00026 -0.00035 -0.00008 -0.00009 -0.00007 0.00004 0.00003 0.00005 -0.00003 -0.00004 -0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00003 -0.00002 0.00029 0.00025 0.00030 0.00027 0.00037 0.00034 -0.00025 -0.00056 -0.00021 -0.00052 -0.00037 -0.00015 -0.00042 -0.00019 0.00053 0.00064 0.00045 0.00085 0.00096 0.00077 0.00042 0.00037 0.00049 0.00023 0.00017 0.00030 -0.00041 -0.00031 -0.00029 -0.00020 -0.00009 -0.00008 -0.00012 -0.00008 -0.00010 -0.00004 0.00001 -0.00002 -0.00013 -0.00009 -0.00012 -0.00016 -0.00011 0.00016 -0.00011 0.00022 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00008 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00010 0.00009 0.00031 -0.00027 0.00021 -0.00023 -0.00009 0.00003 0.00003 -0.00004 0.00015 -0.00018 0.00002 0.00006 0.00003 -0.00008 0.00003 0.00020 -0.00022 -0.00004 0.00009 0.00001 -0.00004 -0.00003 0.00001 -0.00007 -0.00009 -0.00007 0.00008 0.00010 0.00006 -0.00008 0.00001 0.00007 -0.00015 -0.00001 0.00004 0.00012 -0.00009 0.00010 -0.00022 0.00013 0.00008 -0.00004 -0.00002 0.00008 -0.00003 -0.00005 0.00005 0.00002 -0.00009 0.00011 0.00007 0.00002 -0.00010 -0.00001 0.00002 0.00001 0.00154 0.00199 0.00191 -0.00052 -0.00011 -0.00190 -0.00211 -0.00212 -0.00243 -0.00263 -0.00265 -0.00230 -0.00250 -0.00252 0.00007 0.00006 0.00013 0.00048 0.00047 0.00053 0.00027 0.00026 0.00032 0.00011 0.00010 0.00007 0.00030 0.00030 0.00027 0.00026 0.00026 0.00023 0.00160 0.00120 0.00173 0.00133 0.00174 0.00134 -0.00074 -0.00120 -0.00030 -0.00076 -0.00033 0.00004 -0.00084 -0.00048 0.00023 0.00035 0.00013 0.00070 0.00082 0.00059 0.00000 0.00004 0.00018 -0.00032 -0.00028 -0.00014 0.00203 0.00199 0.00213 0.00237 0.00234 0.00247 -0.00053 -0.00048 -0.00052 -0.00050 -0.00046 -0.00050 -0.00063 -0.00059 -0.00063 2.84987 2.49887 2.96496 2.92686 2.91856 2.90163 2.09350 2.08813 2.82661 2.59703 2.85841 2.09003 2.08890 2.08663 2.08831 2.09020 2.08673 2.88771 2.86980 2.93838 2.08830 2.09537 2.08791 2.09022 2.08174 2.07371 2.09388 2.09608 2.08813 2.08915 2.08901 1.91961 1.84472 1.87546 1.89044 1.95233 1.96805 1.92759 1.82275 1.92890 1.94832 1.93440 1.96171 1.86900 1.83192 2.16574 2.28538 1.99439 2.06717 2.22149 1.93008 1.93300 1.92254 1.89494 1.89682 1.88538 1.93277 1.93072 1.92445 1.89376 1.88433 1.89664 2.09656 2.20615 1.98034 1.96294 1.93333 1.90470 1.90058 1.89495 1.86436 1.95055 1.94634 1.89397 1.88047 1.90199 1.88923 1.99313 1.92057 1.92548 1.88139 1.88435 1.85307 1.93575 1.93489 1.94116 1.88781 1.87979 1.88220 -0.11195 1.97529 -2.22530 0.03504 -3.12249 0.14030 -1.94081 2.26421 -1.89554 2.30653 0.22837 2.20248 0.12137 -1.95679 3.07593 -1.10576 0.97890 -1.19009 0.91141 2.99607 1.01726 3.11876 -1.07977 1.05308 -3.12981 -1.03134 -0.98211 1.11819 -3.06653 3.10253 -1.08035 1.01811 -0.12009 3.03829 1.95730 -1.16751 -2.23514 0.92324 0.05871 -3.06527 -3.10129 0.05793 -0.01439 -3.13683 -3.13452 0.02623 -2.18634 1.99079 -0.08860 0.93698 -1.16907 3.03473 -1.64662 0.48474 2.53258 1.47817 -2.67366 -0.62582 0.19904 2.31736 -1.92685 -2.92449 -0.80617 1.23280 1.07859 -3.10705 -1.01300 -1.07121 1.02633 3.12039 -3.09500 -0.99746 1.09659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.007959 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.236455e-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 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 3 6 7 4 13 14 5 8 10 15 16 17 18 19 20 9 11 12 21 22 23 24 25 26 27 28 29 30 31 1.5082 1.3224 1.5689 1.5489 1.5443 1.5355 1.1078 1.105 1.4958 1.3743 1.5126 1.106 1.1054 1.1042 1.1051 1.1061 1.1043 1.5281 1.5186 1.5549 1.1051 1.1088 1.1049 1.1061 1.1016 1.0973 1.108 1.1092 1.105 1.1055 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 6 2 2 2 4 4 13 3 3 5 1 1 4 2 2 2 15 15 16 2 2 2 18 18 19 4 4 9 8 8 8 12 12 21 5 5 5 23 23 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 3 6 7 6 7 7 4 13 14 13 14 14 5 8 8 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 9 11 11 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.9801 105.6896 107.4384 108.3296 111.8481 112.7745 110.4478 104.4339 110.5162 111.6327 110.8246 112.4083 107.0849 104.9581 124.0857 130.9472 114.2685 118.429 127.2948 110.5878 110.7473 110.1532 108.5742 108.6813 108.0242 110.7432 110.6277 110.2667 108.5001 107.9586 108.6665 120.129 126.4023 113.461 112.4768 110.7721 109.1292 108.8883 108.578 106.8143 111.7708 111.5099 108.5117 107.7451 108.977 108.2406 114.1999 110.0431 110.3188 107.7943 107.9706 106.1668 110.9065 110.8596 111.226 108.1643 107.7033 107.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 2 2 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 13 13 14 14 3 3 8 8 3 3 5 5 1 1 1 4 4 4 4 4 4 11 11 11 4 4 4 9 9 9 8 8 8 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 6 7 4 10 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 8 5 8 5 8 1 10 1 10 9 11 9 11 23 24 25 23 24 25 12 21 22 12 21 22 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -6.5026 113.0619 -127.6093 2.0377 -178.899 8.1473 -111.0798 129.8513 -108.4674 132.3055 13.2367 126.3247 7.0975 -111.9713 176.2334 -63.3587 56.0792 -68.2146 52.1934 171.6313 58.2694 178.6773 -61.8848 60.331 -179.3305 -59.0955 -56.288 64.0504 -175.7145 177.747 -61.9145 58.3205 -6.9724 174.0121 112.0459 -66.9697 -128.1635 52.8209 3.4062 -175.5583 -177.6732 3.3622 -0.8057 -179.7289 -179.5464 1.5303 -125.2815 114.044 -5.0834 53.6451 -67.0293 173.8433 -94.3442 27.7714 145.0956 84.7111 -153.1733 -35.8491 11.2881 132.6607 -110.5224 -167.6967 -46.3241 70.4928 61.829 -177.9934 -58.0107 -61.347 58.8306 178.8134 -177.294 -57.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:12,11,10,6,7,9,3,8,5,4,2,1/E:(4,5)/CRV:8.3,9.3,10.3,12.2/rA:31N2CCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s8;s5;s8;s9;s3;s3;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499817 0.000000 2.436649 1.572568 0.000000 2.354350 2.451259 1.514112 0.000000 1.303700 2.311451 2.388607 1.498506 0.000000 2.466312 1.532947 2.567517 3.524775 3.366596 0.000000 2.465472 1.532763 2.568143 3.548255 3.378252 2.526097 0.000000 3.648423 3.756167 2.533220 1.342865 2.578928 4.736824 4.776839 0.000000 4.820120 4.513813 2.996782 2.491361 3.940868 5.365375 5.398538 1.511358 0.000000 2.438665 3.737930 3.830312 2.638533 1.487174 4.672809 4.674633 3.209265 4.716225 0.000000 4.420893 4.925537 3.926832 2.505538 3.146260 5.897644 5.952690 1.495772 2.531745 3.054029 0.000000 5.509411 5.117711 3.660304 3.338763 4.708379 5.573889 6.214628 2.505832 1.528277 5.476483 3.299311 0.000000 3.191262 2.224830 1.102252 2.172723 3.146610 3.333740 2.568941 2.891561 3.002501 4.519563 4.315987 3.910151 0.000000 3.209665 2.225920 1.102152 2.171827 3.165010 2.570872 3.318781 2.870454 2.972592 4.549528 4.292505 3.171031 1.765836 0.000000 3.432866 2.185910 2.880616 4.131350 4.263617 1.093067 2.781184 5.240489 5.589890 5.647864 6.537033 5.703306 3.408011 2.630141 0.000000 2.735039 2.187653 2.788604 3.446385 3.339564 1.095799 3.489423 4.515448 5.166467 4.514743 5.567665 5.131944 3.751425 2.528363 1.774321 0.000000 2.702277 2.176978 3.523502 4.333393 3.832617 1.098281 2.791446 5.607719 6.370271 4.962202 6.652690 6.617426 4.242613 3.655466 1.772162 1.759747 0.000000 2.731427 2.187776 2.792603 3.489040 3.358587 3.489640 1.095814 4.589477 5.229132 4.515834 5.668625 6.274813 2.516441 3.740852 3.795845 4.345064 3.796624 0.000000 3.432275 2.185724 2.878561 4.149254 4.271716 2.783551 1.093060 5.274294 5.618625 5.648189 6.584848 6.342671 2.639167 3.379225 2.591664 3.796070 3.148668 1.774424 0.000000 2.703855 2.176814 3.524223 4.354914 3.845925 2.788948 1.098318 5.644507 6.400195 4.967469 6.705679 7.182576 3.652817 4.230972 3.141166 3.796054 2.604394 1.759329 1.772318 0.000000 4.787637 4.188647 2.632336 2.667898 4.145431 5.081009 4.840081 2.170282 1.109310 5.157887 3.432865 2.171806 2.290691 2.630221 5.140724 5.076988 6.109389 4.658982 4.892342 5.904698 0.000000 5.661163 5.461441 3.972313 3.327900 4.679835 6.419416 6.221439 2.159785 1.109414 5.240304 2.635324 2.173225 3.817265 4.052614 6.653302 6.249717 7.402096 5.898881 6.453350 7.227041 1.759135 0.000000 3.124496 4.323299 4.260939 2.996728 2.143006 5.469673 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3.401541 2.588413 2.955173 3.087473 4.508730 4.396864 4.070678 0.000000 3.280047 2.227261 1.104988 2.207331 3.231851 2.600604 3.286781 2.893069 2.912597 4.670431 4.359565 3.191517 1.779777 0.000000 3.438942 2.197054 2.903830 4.100138 4.243553 1.105993 2.779758 5.205537 5.520179 5.623517 6.529432 5.607521 3.520990 2.625536 0.000000 2.743862 2.198637 2.777752 3.315450 3.254398 1.105399 3.507643 4.358137 4.988301 4.423720 5.430837 4.954083 3.789999 2.575881 1.795544 0.000000 2.674083 2.190161 3.535260 4.270470 3.770196 1.104199 2.801752 5.548699 6.296298 4.860366 6.626351 6.529182 4.294196 3.689300 1.795775 1.787877 0.000000 2.731505 2.194321 2.822814 3.629235 3.456487 3.508042 1.105090 4.795896 5.409055 4.621209 5.958309 6.445714 2.496416 3.718514 3.808170 4.362775 3.802764 0.000000 3.447443 2.193603 2.883051 4.219570 4.330017 2.808804 1.106086 5.382296 5.687072 5.717373 6.756667 6.383328 2.687035 3.288303 2.592362 3.814395 3.191706 1.794534 0.000000 2.713794 2.187629 3.546304 4.435643 3.917404 2.773260 1.104255 5.772320 6.494464 5.026010 6.916313 7.248296 3.672311 4.202951 3.102497 3.797416 2.579063 1.786928 1.795729 0.000000 4.786196 4.160787 2.594538 2.668004 4.143609 5.002117 4.921644 2.180366 1.105089 5.238329 3.456972 2.179796 2.366484 2.484986 5.074144 4.909002 6.042980 4.810806 4.946801 5.980753 0.000000 5.697982 5.468337 3.970710 3.348980 4.709214 6.348782 6.352694 2.162179 1.108836 5.365627 2.627240 2.178506 3.879077 3.981917 6.595720 6.071835 7.339438 6.113090 6.552276 7.358646 1.777543 0.000000 3.208748 4.410389 4.304640 3.003796 2.179082 5.478158 5.234815 3.316596 4.797530 1.104861 2.987949 5.806737 4.712205 5.159893 6.419096 5.347777 5.793236 4.887386 6.189923 5.604953 5.232927 5.113128 0.000000 3.142856 4.358945 4.377168 3.081701 2.176787 4.952477 5.548477 3.437418 4.933695 1.106111 3.097136 5.491690 5.138862 4.963298 5.963529 4.512882 5.216308 5.554307 6.462244 5.834514 5.519447 5.459136 1.785819 0.000000 2.496648 3.986534 4.498050 3.555898 2.135331 4.761100 4.782416 4.358418 5.854679 1.101612 4.358370 6.656047 5.108054 5.329319 5.822785 4.688944 4.753123 4.685830 5.837456 4.820893 6.163952 6.418988 1.796067 1.788807 0.000000 4.244953 5.017282 4.322843 2.793658 2.931743 5.829818 6.200641 2.208275 3.513989 2.488361 1.097345 4.194697 4.848797 4.786566 6.630216 5.356980 6.430938 6.026014 6.934735 6.810592 4.346880 3.710242 2.254140 2.151629 3.545100 0.000000 5.377604 5.742093 4.656630 3.351564 4.126383 6.406880 6.989874 2.165009 2.704950 4.131110 1.108044 2.995755 5.109683 4.774062 6.997285 5.815103 7.204030 6.883743 7.507136 7.763463 3.775250 2.684608 3.965898 3.729292 5.217410 1.781879 0.000000 5.173481 5.644012 4.586734 3.241462 3.898489 6.680717 6.604742 2.169404 2.895493 3.796094 1.109220 3.930269 4.738032 5.042176 7.304942 6.354169 7.430145 6.225929 7.194923 7.393646 3.702477 2.576680 3.208620 3.810354 4.843134 1.784830 1.772726 0.000000 5.140595 4.561031 3.312818 3.271991 4.539360 4.652156 5.802211 2.846276 2.205680 5.545945 3.824363 1.104995 3.855392 2.555048 4.712006 4.055470 5.694278 6.122847 5.834178 6.683798 2.538866 3.104710 5.908028 5.382088 6.463979 4.502612 3.600725 4.602105 0.000000 6.531011 5.926883 4.464100 4.367056 5.795683 6.243838 6.968703 3.520142 2.205479 6.706837 4.258892 1.105521 4.626188 3.825699 6.201693 5.772940 7.321518 7.096094 6.900380 7.960831 2.522189 2.508257 6.816092 6.587119 7.716085 5.201033 3.863446 4.695455 1.790207 0.000000 5.987536 5.773032 4.470759 3.837840 5.047239 6.069848 7.054963 2.821736 2.210071 5.648286 3.076965 1.105448 4.933209 4.025706 6.318435 5.394813 7.046415 7.190288 7.247235 7.936736 3.107877 2.550962 5.785746 5.298048 6.689828 3.870305 2.409998 3.744503 1.784917 1.786913 0.000000 1.2694732 0.6394163 0.4904328 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= 156 156 156 156 156 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 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= 5836 LenP2D= 19835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.25D-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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -484.289562199282 -484.397687184226 -0.108124984944 -484.596980516266 -0.199293332039 -484.597757103295 -0.000776587030 -484.617031365659 -0.019274262364 -484.618339925159 -0.001308559500 -484.618426767356 -0.000086842196 -484.618434426380 -0.000007659024 -484.618416612664 0.000017813715 -484.618416895091 -0.000000282426 -484.618416898935 -0.000000003844 -484.618416944029 -0.000000045094 -484.618416963219 -0.000000019190 -484.618416963488 -0.000000000269 -484.618416963526 -0.000000000038 -484.618416963519 0.000000000006 -484.618416964 16 4.824843245128e+02 -2.587180162683e+03 8.887702911107e+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= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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. 1.00396224e+00 -3.49908492e-01 -2.02837125e-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 7 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 -0.019998235 0.001855782 0.002672554 0.011060244 -0.002399198 -0.002402826 -0.002955332 -0.007246792 -0.000918535 -0.027805291 0.001796766 0.004433774 0.015169017 -0.009214987 -0.001754080 -0.004824884 0.004304747 0.004055358 -0.005810335 0.005298855 -0.000498691 0.020485830 -0.001398094 -0.007474708 -0.004119021 -0.003543401 -0.013171728 -0.005454953 0.015258393 0.005599031 0.007110793 0.011122748 0.006205473 0.003519967 -0.004960897 0.004951392 -0.001109773 -0.001408664 -0.002917722 -0.000149315 -0.002318075 0.001724504 -0.000152918 -0.007920657 -0.002520629 0.005367784 0.000905123 0.003759570 -0.004316868 0.002185621 -0.000115197 0.004036128 0.002421274 -0.004574016 0.000242356 -0.008378865 -0.000502753 -0.003985322 0.001680310 0.002181446 -0.000202527 0.000010502 0.002935962 0.000613250 0.001283210 0.002037109 0.004169043 0.001498905 -0.002917055 0.000628337 0.001708263 0.000666618 -0.002037662 -0.002939271 -0.000636987 0.002498023 0.001778257 -0.000696156 0.003720694 -0.002988957 -0.000855814 0.000919846 0.004478345 -0.003343438 -0.004436554 -0.001286186 0.002612583 0.003890309 -0.005579591 -0.001313459 0.003927369 0.003996536 0.002778418 0.027805291 0.006242240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -484.625360943084 -484.625422206035 -0.000061262951 -484.625422148239 0.000000057795 -484.625464521404 -0.000042373165 -484.625464334478 0.000000186926 -484.625464751174 -0.000000416697 -484.625464775890 -0.000000024716 -484.625464818761 -0.000000042870 -484.625464818879 -0.000000000118 -484.625464818920 -0.000000000042 -484.625464818914 0.000000000006 -484.625464819 11 4.819743417423e+02 -2.571568651615e+03 8.812728212431e+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= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.972090 -9.932647 -9.925266 -9.912951 -9.903594 -9.898754 -9.891307 -9.889898 -9.889610 -9.886471 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0.00146 -0.42503 -0.61799 -0.12567 -0.05110 0.00612 -0.02922 -0.25288 -0.23426 -0.20088 0.01459 -0.03691 0.35060 0.33368 -0.29608 0.37378 -0.91087 -1.04749 0.14011 -0.09489 -0.03156 -0.00146 -0.84973 0.23443 -0.92540 0.17812 -0.32534 -0.58720 0.90000 -0.85915 -0.11199 0.11028 -0.42133 0.59352 -0.53316 -1.05406 0.15683 -1.15396 0.20256 0.06525 -0.03701 -0.01819 0.28663 -0.02688 -0.06966 -0.03497 0.01792 -0.11512 -0.06595 0.07554 -0.00871 0.01677 -0.01556 0.03573 -0.01258 -0.08012 -0.00538 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15995 0.83011 0.89394 0.81422 1.06319 0.96019 0.83546 0.18826 0.06345 0.26902 1.17446 0.81391 0.73684 0.50397 0.87251 0.78559 0.87183 0.00198 -0.01503 0.01323 1.17426 0.81408 0.71956 0.69377 0.86187 0.89469 0.91966 0.10525 0.18129 0.24091 1.17443 0.81386 0.74948 0.45426 0.91873 0.85666 0.79698 -0.08714 -0.01742 0.22082 1.17452 0.81383 0.77487 0.38208 0.87590 0.90697 0.74410 0.12539 -0.03606 0.20343 1.17428 0.81426 0.72769 0.69305 0.92283 0.90568 0.87232 0.24667 0.21504 0.15964 1.17427 0.81426 0.72757 0.69570 0.89852 0.91521 0.88965 0.20368 0.22494 0.19308 1.17445 0.81391 0.74899 0.44748 0.91302 0.87187 0.75690 -0.05825 -0.11468 0.17350 1.17427 0.81420 0.72214 0.69136 0.91230 0.87991 0.87656 0.16636 0.11303 0.14459 1.17419 0.81427 0.72563 0.71523 0.94629 0.87127 0.91727 0.25804 0.16527 0.20731 1.17419 0.81426 0.72123 0.74686 0.91050 0.90263 0.91821 0.22927 0.18448 0.24092 1.17427 0.81437 0.72674 0.68136 0.91435 0.90246 0.87742 0.22850 0.20584 0.15872 0.51171 0.25338 0.51375 0.25715 0.51037 0.28693 0.51108 0.26719 0.50945 0.25715 0.51082 0.26860 0.51047 0.28820 0.50962 0.25950 0.51657 0.25130 0.51316 0.28263 0.50842 0.26225 0.50815 0.26721 0.50699 0.23697 0.51581 0.22056 0.50869 0.26654 0.50702 0.25991 0.51103 0.26478 0.51094 0.26911 0.51152 0.27528 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 N 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 -0.077799 0.240695 -0.605337 0.119345 0.034956 -0.731471 -0.736881 0.272797 -0.494725 -0.794773 -0.842552 -0.684050 0.234907 0.229104 0.202699 0.221734 0.233396 0.220580 0.201334 0.230882 0.232130 0.204203 0.229322 0.224639 0.256048 0.263626 0.224778 0.233075 0.224188 0.219949 0.213199 0.00000 1.01754696e+00 -3.82365139e-01 -1.66201675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5863 -0.9719 -0.4224 2.7950 -76.1620 -72.6247 -76.0400 4.2790 0.4678 0.3280 -1.2198 2.3175 -1.0978 4.2790 0.4678 0.3280 11.5642 12.5663 -10.7637 2.7168 -6.3158 -5.7993 -0.7485 3.5738 -3.3914 1.6162 -2097.1170 -1001.1939 -337.2783 3.1905 11.2555 -15.9296 -3.7290 19.8452 -6.4827 -531.0251 -411.8412 -227.0437 -4.5152 4.3378 -1.5570 0 -484.6254648 3.119E-9 1.822E-5 -0.9068641,1.723037,-0.8161729,3.1813201,0.3478306,0.2438399 C01 [X(C11H19N1)] 1.017547 -0.3823651 -0.1662017 @ 0.000045206 -0.000025695 -0.000014471 0.000005019 0.000032400 0.000073411 0.000028315 -0.000020150 -0.000000945 0.000020344 -0.000020202 -0.000013306 -0.000075921 0.000006664 -0.000029475 0.000001928 0.000001434 -0.000005389 -0.000037941 0.000002037 -0.000038001 -0.000030762 0.000038811 -0.000013204 0.000007999 -0.000037291 -0.000022085 0.000014075 -0.000006149 0.000041084 0.000018133 0.000011138 -0.000009720 -0.000001881 -0.000000063 0.000013707 -0.000006977 0.000006791 -0.000001350 -0.000002414 0.000009601 0.000002269 0.000000664 -0.000002834 0.000004536 0.000002211 -0.000002735 0.000002863 0.000001507 -0.000002273 0.000002301 0.000005555 -0.000002927 0.000008860 0.000006304 -0.000005298 0.000010249 0.000006107 -0.000005316 0.000009973 -0.000005471 0.000008706 -0.000002841 -0.000000324 -0.000000401 0.000017152 0.000002709 -0.000011333 -0.000012105 0.000006751 0.000007126 -0.000011024 0.000000470 -0.000000925 -0.000005784 -0.000006747 0.000009223 -0.000001849 0.000000504 -0.000007074 -0.000001188 -0.000016018 0.000004079 0.000005531 0.000006546 0.000002901 0.000000732 0.000000527 -0.000002419 -0.000001435 0.000003583 0.000012175 -0.000008498 146.12439999999998 AuxInfo=1/0/N:12,11,10,6,7,9,3,8,5,4,2,1/E:(4,5)/CRV:8.3,9.3,10.3,12.2/rA:31N2CCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s8;s5;s8;s9;s3;s3;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244187 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,11,10,6,7,9,3,8,5,4,2,1/E:(4,5)/CRV:8.3,9.3,10.3,12.2/rA:31N2CCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s8;s5;s8;s9;s3;s3;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9690.inp" -scrdir="/scratch/" chk=000244187-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 000244187 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 14 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 14.0030740 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 2 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 (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| 0.000110 0.000035 0.038741 0.013197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.323198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.6960184284 158 364 158 46 46 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 0 146.12439999999998 AuxInfo=1/0/N:12,11,10,6,7,9,3,8,5,4,2,1/E:(4,5)/CRV:8.3,9.3,10.3,12.2/rA:31N2CCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s8;s5;s8;s9;s3;s3;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.508175 0.000000 2.452716 1.568907 0.000000 2.368974 2.453604 1.535491 0.000000 1.322401 2.320839 2.404306 1.495768 0.000000 2.464498 1.548889 2.582481 3.467493 3.323211 0.000000 2.474762 1.544321 2.592725 3.639653 3.449461 2.540724 0.000000 3.697956 3.783701 2.571323 1.374299 2.611588 4.680105 4.913071 0.000000 4.852805 4.511208 3.002322 2.516329 3.969075 5.285288 5.501667 1.528072 0.000000 2.437473 3.753821 3.885408 2.695755 1.512610 4.617929 4.744882 3.317717 4.835193 0.000000 4.546282 5.012958 4.006818 2.582996 3.257244 5.874668 6.160776 1.518589 2.547317 3.260816 0.000000 5.585137 5.136190 3.726326 3.412522 4.785436 5.486508 6.304644 2.563108 1.554917 5.646248 3.327635 0.000000 3.140362 2.215199 1.107844 2.189646 3.105627 3.401540 2.588413 2.955173 3.087473 4.508731 4.396864 4.070679 0.000000 3.280048 2.227261 1.104989 2.207331 3.231852 2.600604 3.286781 2.893070 2.912597 4.670432 4.359565 3.191518 1.779776 0.000000 3.438943 2.197054 2.903830 4.100139 4.243553 1.105993 2.779758 5.205537 5.520178 5.623517 6.529432 5.607522 3.520990 2.625536 0.000000 2.743863 2.198637 2.777752 3.315450 3.254397 1.105399 3.507644 4.358137 4.988300 4.423720 5.430837 4.954083 3.789999 2.575882 1.795544 0.000000 2.674083 2.190161 3.535260 4.270470 3.770196 1.104199 2.801752 5.548700 6.296297 4.860366 6.626352 6.529182 4.294196 3.689300 1.795775 1.787877 0.000000 2.731505 2.194321 2.822813 3.629235 3.456487 3.508042 1.105091 4.795897 5.409055 4.621209 5.958309 6.445715 2.496416 3.718515 3.808170 4.362775 3.802764 0.000000 3.447443 2.193602 2.883050 4.219570 4.330016 2.808804 1.106085 5.382297 5.687072 5.717373 6.756667 6.383328 2.687035 3.288302 2.592362 3.814396 3.191706 1.794534 0.000000 2.713794 2.187629 3.546303 4.435643 3.917403 2.773260 1.104254 5.772320 6.494463 5.026010 6.916313 7.248296 3.672310 4.202950 3.102496 3.797415 2.579063 1.786928 1.795728 0.000000 4.786197 4.160787 2.594539 2.668005 4.143609 5.002117 4.921645 2.180367 1.105089 5.238330 3.456972 2.179796 2.366485 2.484986 5.074144 4.909002 6.042980 4.810806 4.946801 5.980753 0.000000 5.697982 5.468337 3.970711 3.348980 4.709215 6.348781 6.352694 2.162179 1.108836 5.365628 2.627240 2.178506 3.879077 3.981917 6.595720 6.071835 7.339439 6.113090 6.552275 7.358645 1.777543 0.000000 3.208747 4.410389 4.304640 3.003796 2.179082 5.478157 5.234815 3.316596 4.797530 1.104861 2.987950 5.806737 4.712204 5.159893 6.419096 5.347777 5.793235 4.887385 6.189922 5.604952 5.232927 5.113128 0.000000 3.142856 4.358945 4.377169 3.081702 2.176788 4.952477 5.548478 3.437418 4.933695 1.106111 3.097137 5.491690 5.138862 4.963299 5.963530 4.512882 5.216308 5.554307 6.462243 5.834514 5.519448 5.459137 1.785820 0.000000 2.496647 3.986534 4.498050 3.555898 2.135331 4.761100 4.782416 4.358418 5.854678 1.101611 4.358371 6.656047 5.108054 5.329319 5.822785 4.688944 4.753122 4.685830 5.837455 4.820892 6.163952 6.418988 1.796067 1.788807 0.000000 4.244952 5.017282 4.322844 2.793658 2.931743 5.829818 6.200641 2.208275 3.513988 2.488362 1.097346 4.194696 4.848797 4.786566 6.630216 5.356980 6.430938 6.026014 6.934735 6.810592 4.346880 3.710242 2.254140 2.151629 3.545100 0.000000 5.377604 5.742094 4.656631 3.351564 4.126384 6.406880 6.989875 2.165009 2.704950 4.131111 1.108044 2.995755 5.109684 4.774063 6.997285 5.815103 7.204030 6.883743 7.507136 7.763463 3.775251 2.684609 3.965898 3.729293 5.217410 1.781878 0.000000 5.173480 5.644012 4.586734 3.241462 3.898489 6.680716 6.604742 2.169403 2.895493 3.796094 1.109219 3.930269 4.738032 5.042176 7.304941 6.354169 7.430145 6.225929 7.194922 7.393645 3.702477 2.576680 3.208620 3.810354 4.843134 1.784830 1.772726 0.000000 5.140595 4.561031 3.312818 3.271992 4.539360 4.652156 5.802211 2.846276 2.205680 5.545946 3.824364 1.104996 3.855392 2.555048 4.712006 4.055470 5.694278 6.122848 5.834178 6.683797 2.538866 3.104710 5.908028 5.382088 6.463979 4.502612 3.600726 4.602105 0.000000 6.531011 5.926882 4.464100 4.367056 5.795684 6.243838 6.968703 3.520142 2.205480 6.706838 4.258892 1.105522 4.626188 3.825699 6.201693 5.772940 7.321518 7.096094 6.900380 7.960830 2.522188 2.508257 6.816092 6.587120 7.716086 5.201034 3.863447 4.695456 1.790207 0.000000 5.987535 5.773031 4.470759 3.837840 5.047239 6.069848 7.054963 2.821735 2.210070 5.648286 3.076965 1.105447 4.933208 4.025706 6.318435 5.394812 7.046415 7.190288 7.247234 7.936736 3.107877 2.550962 5.785745 5.298048 6.689828 3.870305 2.409998 3.744503 1.784917 1.786913 0.000000 C11H19N 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 0 146.12439999999998 AuxInfo=1/0/N:12,11,10,6,7,9,3,8,5,4,2,1/E:(4,5)/CRV:8.3,9.3,10.3,12.2/rA:31N2CCC3C3CCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s8;s5;s8;s9;s3;s3;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2694731 0.6394163 0.4904328 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= 5836 LenP2D= 19835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.25D-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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -484.313816123161 -484.412741390459 -0.098925267298 -484.592038147732 -0.179296757274 -484.290706167911 0.301331979821 -484.584738394404 -0.294032226493 -484.625340553590 -0.040602159186 -484.625452898713 -0.000112345123 -484.625470304126 -0.000017405412 -484.625472611608 -0.000002307483 -484.625458415214 0.000014196394 -484.625458616195 -0.000000200981 -484.625458438208 0.000000177987 -484.625458677067 -0.000000238859 -484.625458681757 -0.000000004690 -484.625458681804 -0.000000000047 -484.625458681849 -0.000000000044 -484.625458681846 0.000000000002 -484.625458682 17 4.819744042242e+02 -2.571568692620e+03 8.812728112855e+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= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. 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= 5.37D-15 1.04D-09 XBig12= 3.85D+02 1.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.37D-15 1.04D-09 XBig12= 2.04D+02 2.92D+00. 93 vectors produced by pass 2 Test12= 5.37D-15 1.04D-09 XBig12= 2.12D-01 4.09D-02. 93 vectors produced by pass 3 Test12= 5.37D-15 1.04D-09 XBig12= 3.13D-05 7.05D-04. 39 vectors produced by pass 4 Test12= 5.37D-15 1.04D-09 XBig12= 2.13D-09 4.27D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.04D-09 XBig12= 9.84D-14 1.96D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.04D-09 XBig12= 1.39D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.768 4.844 124.433 -2.441 1.197 94.693 329.128 6.242 193.056 -12.793 4.429 154.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.600S 2018-01-25T00:02:47.000+01:00 -13.97209 -9.93265 -9.92527 -9.91295 -9.90359 -9.89875 -9.89131 -9.88990 -9.88961 -9.88647 -9.87523 -9.87378 -0.84600 -0.74160 -0.70912 -0.67302 -0.65203 -0.64127 -0.60887 -0.58491 -0.56226 -0.51075 -0.48446 -0.44337 -0.41998 -0.40393 -0.38831 -0.38457 -0.38108 -0.37321 -0.36551 -0.36012 -0.35189 -0.34063 -0.33640 -0.32657 -0.31921 -0.31564 -0.30016 -0.29614 -0.29216 -0.28047 -0.27528 -0.25914 -0.19290 -0.18971 -0.05630 0.03460 0.07889 0.08282 0.09986 0.10132 0.11215 0.12057 0.12382 0.12896 0.13556 0.13828 0.14157 0.14894 0.15111 0.15334 0.16009 0.16866 0.17232 0.17461 0.18838 0.19238 0.19690 0.20688 0.20945 0.21086 0.21948 0.22759 0.23468 0.24091 0.25169 0.26489 0.27183 0.28061 0.28893 0.29535 0.30198 0.31017 0.32703 0.33389 0.33598 0.33948 0.35427 0.36888 0.37989 0.38704 0.39746 0.40196 0.42248 0.42986 0.44602 0.45508 0.45922 0.47688 0.49137 0.49273 0.51853 0.52672 0.54224 0.56110 0.57412 0.59473 0.61156 0.63311 0.66843 0.72581 0.72673 0.77559 0.82666 0.84574 0.88092 0.89615 0.92357 0.93407 0.95875 0.96435 1.00998 1.02319 1.03449 1.05858 1.07249 1.08232 1.09290 1.10345 1.11617 1.12791 1.14304 1.14608 1.15261 1.17712 1.19199 1.21244 1.23370 1.25215 1.29621 1.30256 1.34864 1.40160 1.42381 1.54808 22.39018 22.54124 22.57590 22.60875 22.62549 22.64740 22.65836 22.66557 22.67077 22.70663 22.78863 31.57326 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 N 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 -0.077762 0.240659 -0.605331 0.119354 0.034948 -0.731421 -0.736870 0.272801 -0.494759 -0.794777 -0.842553 -0.684037 0.234912 0.229100 0.202687 0.221721 0.233386 0.220579 0.201340 0.230887 0.232135 0.204205 0.229322 0.224637 0.256045 0.263626 0.224779 0.233075 0.224176 0.219949 0.213189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.077762 0.240659 -0.141319 0.119354 0.034948 -0.073627 -0.084065 0.272801 -0.058420 -0.084773 -0.121073 -0.026723 0.00000 1.01098073e+00 -4.11756964e-01 -1.32590965e-01 1.71768199e+02 4.84417493e+00 1.24433094e+02 -2.44051392e+00 1.19666219e+00 9.46932721e+01 -15.7876 -10.9216 -8.2772 0.0004 0.0005 0.0006 21.5996 60.4178 83.1009 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 20.9191 60.2446 82.9722 110.7633 123.1830 184.6905 206.6137 219.1420 229.7574 263.0051 270.5617 277.6518 298.0390 316.1769 333.2276 359.9393 384.7272 452.9506 506.9807 523.8931 578.3315 594.0778 646.8225 684.4678 782.7923 807.2140 856.6300 869.5174 899.5547 936.3725 960.4842 982.8329 995.7189 1003.0766 1005.3725 1017.6022 1040.5155 1059.2403 1074.7669 1106.4985 1131.2485 1168.1142 1205.4877 1232.2578 1248.8291 1258.7047 1282.7741 1307.2805 1324.6741 1367.8893 1381.1687 1384.9802 1386.3803 1394.7565 1451.1040 1452.1916 1456.3099 1458.1974 1466.5846 1469.9501 1472.4596 1474.0752 1479.4484 1485.3720 1486.3063 1490.0373 1556.1651 1663.4937 2961.8264 2976.1813 2977.3126 2977.7738 2979.6466 2981.9999 2982.5737 3023.5220 3036.8517 3042.5540 3065.9578 3073.1782 3076.0264 3078.0792 3081.0416 3085.3916 3090.1935 3107.4586 3140.7353 2.6908 2.5535 2.5070 1.1589 2.7923 1.4346 2.1318 1.1005 1.4562 1.2474 1.1531 1.8779 2.8351 2.8061 2.1249 2.6306 2.3856 2.7425 2.9681 2.8908 3.1582 3.7297 3.4675 3.8504 1.1883 5.4606 2.2133 2.2965 1.8400 1.3747 1.8642 1.8836 1.6703 1.3819 1.5442 2.0474 1.5725 2.3977 2.0468 1.4247 1.9631 2.1824 2.6680 2.5326 1.9908 1.4121 1.8795 1.4731 3.8998 1.2139 1.2357 1.2388 1.2218 1.2425 1.0649 1.0964 1.0764 1.0599 1.0496 1.0598 1.0469 1.0545 1.0566 1.0726 1.0532 1.0910 6.1248 7.9305 1.0435 1.0356 1.0505 1.0493 1.0441 1.0461 1.0411 1.0951 1.0993 1.0987 1.0971 1.1003 1.0998 1.0995 1.1010 1.1000 1.0993 1.0986 1.0913 0.0007 0.0055 0.0102 0.0084 0.0250 0.0288 0.0536 0.0311 0.0453 0.0508 0.0497 0.0853 0.1484 0.1653 0.1390 0.2008 0.2080 0.3315 0.4495 0.4675 0.6224 0.7755 0.8547 1.0628 0.4290 2.0964 0.9569 1.0230 0.8773 0.7102 1.0133 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