Gaussian 09 GINC-KIMIK2034 CBGUSER 000131739 EM64L-G09RevD.01 16-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5101.inp" -scrdir="/scratch/" chk=000131739.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 000131739 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 10 11 10 4 6 9 5 14 15 7 16 17 8 18 19 8 10 20 21 22 23 12 24 25 13 26 27 28 29 30 1.3577 1.4314 1.2221 1.4686 1.4741 1.4615 1.5368 1.097 1.0985 1.498 1.0976 1.0967 1.5052 1.0978 1.0966 1.3398 1.463 1.0862 1.0957 1.096 1.0956 1.521 1.0963 1.0963 1.5181 1.0966 1.0966 1.0946 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 3 8 8 18 5 5 8 6 6 7 3 3 3 21 21 22 1 1 2 1 1 1 12 12 24 11 11 11 13 13 26 12 12 12 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 9 9 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 10 10 7 20 20 21 22 23 22 23 23 2 7 7 12 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 115.4395 110.9671 111.072 110.6547 110.3597 110.4287 110.7355 108.1385 109.9408 107.1512 112.2531 109.0865 108.4931 108.9549 110.4163 107.5159 113.7652 111.0927 108.4593 107.852 107.9797 107.4694 122.3192 119.2079 118.4607 121.3494 117.0412 121.6093 110.5446 112.2182 110.5196 108.3845 106.6727 108.3067 127.5533 108.7614 123.6853 108.8594 109.2005 109.2656 110.1261 110.1456 109.2236 111.8392 109.593 109.5798 109.845 109.891 105.9194 111.0026 110.2834 110.9995 108.0699 108.3101 108.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 18 18 19 19 5 5 10 10 5 5 8 8 1 1 1 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 1 1 1 1 1 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 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 7 12 24 25 5 14 15 5 14 15 8 18 19 8 18 19 21 22 23 21 22 23 7 16 17 7 16 17 7 16 17 8 10 8 10 8 10 7 20 7 20 7 20 6 20 6 20 1 2 1 2 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 0.0072 -179.9724 179.9926 59.7288 -59.681 -62.5987 177.8918 59.3702 173.8646 54.3551 -64.1664 47.0307 -74.8978 167.2 170.8062 48.8777 -69.0245 -178.061 60.8139 -60.1943 58.2239 -62.9013 176.0905 45.1589 -75.7024 167.4545 166.0453 45.1841 -71.659 -77.2778 161.861 45.0178 -13.7098 165.0014 107.2273 -74.0616 -134.9074 43.8037 -14.8606 165.2898 108.845 -71.0046 -135.3 44.8503 -1.5373 178.3055 179.7423 -0.4149 31.212 -148.7686 -150.0269 29.9925 -179.3855 -57.3224 58.5022 -59.6951 62.368 178.1925 60.8328 -177.1041 -61.2796 60.2903 -179.9672 -60.2287 -61.6282 58.1143 177.8528 -177.7759 -58.0333 61.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5728 LenP2D= 19078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.35D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00494 0.00530 0.00707 0.00845 0.00889 0.01090 0.01348 0.01446 0.01735 0.02169 0.02263 0.03527 0.03778 0.04423 0.04648 0.04986 0.05353 0.05506 0.05531 0.05578 0.05637 0.05932 0.06039 0.06667 0.07074 0.07534 0.08219 0.08655 0.09077 0.09124 0.10157 0.10347 0.11213 0.12064 0.12227 0.13614 0.15652 0.15991 0.16000 0.16005 0.16009 0.16048 0.16096 0.16136 0.17927 0.20198 0.21794 0.22470 0.23100 0.24881 0.25003 0.25723 0.27739 0.28008 0.30221 0.30701 0.31063 0.31882 0.33333 0.33876 0.33919 0.33979 0.34035 0.34052 0.34064 0.34096 0.34104 0.34112 0.34139 0.34164 0.34192 0.34260 0.34280 0.34304 0.34461 0.35085 0.35202 0.36293 0.37395 0.41405 0.51649 0.55827 0.95950 RFO step: Lambda=-1.65216717D-07. 1 2 3 0.00204696 0.00000349 0.00000000 0.00000378 0.00000316 0.00000316 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.65236 2.81780 2.37873 2.79910 2.78992 2.78267 2.91377 2.08900 2.11973 2.86957 2.09115 2.08791 2.84479 2.12936 2.09705 2.57826 2.81526 2.07408 2.08899 2.11719 2.08698 2.88983 2.09038 2.09049 2.92002 2.09056 2.09017 2.09017 2.08680 2.09016 2.01883 1.96176 1.98255 1.95672 1.93042 1.88775 1.94771 1.91697 1.90813 1.87178 1.93025 1.91387 1.92377 1.91293 1.92172 1.86003 1.97450 1.95567 1.89863 1.88030 1.90745 1.84230 2.11531 2.10988 2.05799 2.14970 2.05454 2.07894 1.91469 1.98010 1.91530 1.88189 1.88275 1.88635 2.13299 1.94318 2.20700 1.87114 1.89557 1.89463 1.95881 1.95860 1.88340 1.94219 1.90509 1.90403 1.92189 1.92283 1.86610 1.94313 1.93332 1.94317 1.88045 1.88069 1.88038 -0.00529 3.13170 -3.12664 1.03631 -1.00720 -1.10058 3.08264 1.02777 2.93761 0.83765 -1.21722 0.73299 -1.39687 2.85614 2.99143 0.86156 -1.16861 -3.06293 1.11454 -0.99733 0.97268 -1.13303 3.03829 0.85787 -1.25371 2.98703 2.94028 0.82870 -1.21374 -1.29357 2.87804 0.83560 -0.31552 2.82389 1.79661 -1.34716 -2.44589 0.69352 -0.17113 2.97008 2.00038 -1.14159 -2.28932 0.85190 -0.02729 3.11469 3.11642 -0.02479 0.01582 -3.13061 -3.12788 0.00887 3.13812 -1.02039 1.01297 -1.06509 1.05959 3.09296 1.05942 -3.09909 -1.06572 1.04657 3.13868 -1.05248 -1.06830 1.02380 3.11583 -3.12243 -1.03033 1.06170 -0.00001 -0.00011 0.00024 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00014 -0.00024 0.00008 -0.00009 -0.00001 -0.00005 0.00000 0.00007 0.00003 -0.00003 0.00003 -0.00001 -0.00008 0.00006 0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00006 0.00003 0.00009 0.00004 0.00000 -0.00007 0.00001 0.00002 0.00002 0.00003 0.00001 0.00026 0.00024 0.00006 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00004 -0.00008 -0.00010 0.00007 0.00002 0.00008 0.00002 0.00005 0.00008 0.00002 -0.00006 -0.00003 -0.00007 -0.00006 0.00013 -0.00008 0.00009 -0.00012 0.00002 0.00000 -0.00001 0.00008 -0.00005 0.00003 -0.00006 0.00010 -0.00007 -0.00009 0.00012 -0.00002 0.00023 -0.00007 -0.00003 -0.00021 0.00001 0.00003 -0.00004 -0.00002 -0.00004 0.00005 -0.00005 0.00005 -0.00004 0.00000 0.00000 0.00003 -0.00017 -0.00013 0.00147 0.00149 0.00163 0.00034 0.00036 0.00031 0.00001 0.00003 -0.00003 -0.00082 -0.00084 -0.00082 -0.00048 -0.00050 -0.00048 0.00038 0.00045 0.00047 -0.00005 0.00001 0.00003 0.00039 0.00049 0.00048 0.00035 0.00045 0.00044 0.00038 0.00047 0.00047 -0.00072 -0.00082 -0.00088 -0.00098 -0.00080 -0.00090 0.00059 0.00098 0.00069 0.00108 0.00055 0.00094 0.00024 -0.00015 0.00034 -0.00005 -0.00177 -0.00173 -0.00187 -0.00182 -0.00023 -0.00023 -0.00017 -0.00022 -0.00022 -0.00016 -0.00057 -0.00057 -0.00050 -0.00045 -0.00044 -0.00039 -0.00048 -0.00047 -0.00043 -0.00051 -0.00050 -0.00045 -0.00013 -0.00042 0.00013 0.00000 -0.00003 0.00002 0.00003 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 0.00013 -0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00010 0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00008 0.00011 0.00006 -0.00005 -0.00008 0.00012 0.00007 -0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00013 0.00000 0.00010 -0.00001 -0.00005 -0.00001 0.00005 0.00003 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0.00001 0.00010 0.00001 0.00005 0.00014 0.00005 -0.00003 -0.00001 0.00002 0.00005 0.00000 0.00001 0.00028 0.00032 0.00018 0.00010 -0.00006 -0.00011 0.00016 0.00007 -0.00009 0.00003 -0.00013 -0.00013 0.00010 0.00003 0.00008 0.00005 0.00008 0.00008 -0.00011 -0.00006 0.00007 -0.00008 -0.00010 0.00012 -0.00002 0.00013 -0.00018 0.00006 0.00003 0.00004 0.00001 -0.00007 0.00010 -0.00010 -0.00015 0.00017 -0.00002 0.00012 0.00003 0.00034 -0.00017 0.00002 -0.00031 -0.00013 0.00002 -0.00013 0.00011 0.00005 0.00009 0.00001 0.00005 -0.00002 -0.00004 -0.00003 0.00002 -0.00024 0.00011 0.00449 0.00461 0.00478 0.00037 0.00039 0.00033 -0.00022 -0.00020 -0.00026 -0.00123 -0.00128 -0.00117 -0.00062 -0.00067 -0.00055 0.00045 0.00050 0.00059 -0.00025 -0.00020 -0.00010 0.00067 0.00080 0.00074 0.00054 0.00067 0.00061 0.00056 0.00069 0.00064 -0.00093 -0.00107 -0.00115 -0.00129 -0.00103 -0.00116 0.00112 0.00122 0.00124 0.00134 0.00115 0.00125 0.00005 -0.00005 0.00018 0.00008 -0.00088 -0.00051 -0.00101 -0.00064 -0.00037 -0.00030 -0.00026 -0.00035 -0.00029 -0.00024 -0.00087 -0.00080 -0.00076 -0.00086 -0.00087 -0.00082 -0.00087 -0.00088 -0.00083 -0.00108 -0.00109 -0.00104 2.65209 2.81715 2.37895 2.79901 2.78987 2.78265 2.91380 2.08903 2.11978 2.86957 2.09117 2.08791 2.84475 2.12945 2.09710 2.57825 2.81535 2.07410 2.08900 2.11729 2.08698 2.88988 2.09052 2.09054 2.91999 2.09055 2.09020 2.09021 2.08680 2.09017 2.01911 1.96208 1.98273 1.95682 1.93036 1.88764 1.94787 1.91704 1.90804 1.87181 1.93012 1.91374 1.92387 1.91296 1.92180 1.86008 1.97459 1.95575 1.89852 1.88025 1.90751 1.84222 2.11521 2.11000 2.05797 2.14983 2.05436 2.07900 1.91472 1.98014 1.91531 1.88182 1.88285 1.88625 2.13284 1.94335 2.20698 1.87126 1.89560 1.89496 1.95865 1.95861 1.88309 1.94206 1.90511 1.90390 1.92200 1.92288 1.86620 1.94315 1.93337 1.94314 1.88041 1.88066 1.88040 -0.00553 3.13181 -3.12215 1.04091 -1.00243 -1.10021 3.08303 1.02810 2.93740 0.83745 -1.21748 0.73176 -1.39815 2.85497 2.99081 0.86090 -1.16917 -3.06248 1.11504 -0.99673 0.97244 -1.13323 3.03818 0.85854 -1.25291 2.98778 2.94081 0.82937 -1.21313 -1.29301 2.87873 0.83623 -0.31646 2.82282 1.79546 -1.34845 -2.44691 0.69236 -0.17001 2.97130 2.00162 -1.14026 -2.28816 0.85315 -0.02724 3.11464 3.11660 -0.02470 0.01494 -3.13112 -3.12889 0.00823 3.13775 -1.02070 1.01272 -1.06544 1.05930 3.09272 1.05855 -3.09990 -1.06648 1.04571 3.13781 -1.05329 -1.06917 1.02292 3.11501 -3.12351 -1.03142 1.06067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000025 0.009928 0.002047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.732469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 10 11 10 4 6 9 5 14 15 7 16 17 8 18 19 8 10 20 21 22 23 12 24 25 13 26 27 28 29 30 1.4036 1.4911 1.2588 1.4812 1.4764 1.4725 1.5419 1.1054 1.1217 1.5185 1.1066 1.1049 1.5054 1.1268 1.1097 1.3644 1.4898 1.0976 1.1054 1.1204 1.1044 1.5292 1.1062 1.1062 1.5452 1.1063 1.1061 1.1061 1.1043 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 3 8 8 18 5 5 8 6 6 7 3 3 3 21 21 22 1 1 2 1 1 1 12 12 24 11 11 11 13 13 26 12 12 12 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 6 9 9 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 10 10 7 20 20 21 22 23 22 23 23 2 7 7 12 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 115.6706 112.4004 113.5916 112.1119 110.6049 108.16 111.5955 109.8343 109.328 107.2448 110.5951 109.6564 110.2238 109.6027 110.1066 106.5718 113.1308 112.0517 108.7833 107.7334 109.2886 105.5561 121.1983 120.8872 117.9143 123.1687 117.7168 119.1145 109.7037 113.4516 109.7388 107.8243 107.8738 108.0796 122.2114 111.3361 126.4519 107.2081 108.6084 108.5542 112.2315 112.2193 107.9108 111.2795 109.1535 109.093 110.1161 110.1699 106.9199 111.3332 110.771 111.3352 107.7417 107.7556 107.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 18 18 19 19 5 5 10 10 5 5 8 8 1 1 1 24 24 24 25 25 25 11 11 11 26 26 26 27 27 1 1 1 1 1 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 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 7 12 24 25 5 14 15 5 14 15 8 18 19 8 18 19 21 22 23 21 22 23 7 16 17 7 16 17 7 16 17 8 10 8 10 8 10 7 20 7 20 7 20 6 20 6 20 1 2 1 2 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 -0.3031 179.4332 -179.1435 59.376 -57.7085 -63.0584 176.6225 58.8871 168.3127 47.9936 -69.7417 41.9974 -80.0346 163.6448 171.396 49.364 -66.9566 -175.493 63.8586 -57.1427 55.7307 -64.9177 174.0811 49.1523 -71.8322 171.1444 168.4655 47.481 -69.5424 -74.116 164.8996 47.8761 -18.0781 161.7969 102.9382 -77.1868 -140.1391 39.7359 -9.8052 170.1731 114.6131 -65.4085 -131.1682 48.8102 -1.5634 178.4585 178.558 -1.4201 0.9067 -179.3708 -179.2143 0.5082 179.8008 -58.4642 58.0391 -61.0249 60.7101 177.2134 60.7002 -177.5648 -61.0615 59.9642 179.8328 -60.3024 -61.2093 58.6593 178.5241 -178.9023 -59.0336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315081 0.000000 4.833602 5.095318 0.000000 4.242198 4.801086 1.468649 0.000000 2.721725 3.642120 2.467633 1.536809 0.000000 4.726884 4.329454 1.474086 2.424708 2.924057 0.000000 2.293843 2.370084 2.822122 2.519802 1.497996 2.481752 0.000000 3.479427 2.841040 2.495347 2.827586 2.487014 1.505177 1.339833 0.000000 6.274120 6.465244 1.461477 2.415839 3.773292 2.414264 4.243625 3.771894 0.000000 1.357738 1.222087 4.277390 3.868955 2.554099 3.816612 1.463040 2.409139 5.705990 0.000000 1.431373 2.736672 6.255992 5.648594 4.122070 6.055815 3.624924 4.705387 7.700596 2.358371 0.000000 2.402048 4.231095 7.008642 6.304440 4.785237 7.073325 4.680092 5.860713 8.412058 3.658688 1.521018 0.000000 3.759247 5.168701 8.491923 7.787503 6.260828 8.468552 6.050284 7.176346 9.907536 4.869284 2.517119 1.518055 0.000000 4.798659 5.711038 2.117797 1.097011 2.148234 3.382227 3.434440 3.870478 2.633023 4.683718 6.173074 6.596505 8.092482 0.000000 4.721236 4.926081 2.122736 1.098493 2.172549 2.682842 2.915832 3.104506 2.715340 4.174400 6.059787 6.829818 8.256855 1.766593 0.000000 2.660098 4.129551 2.838745 2.160945 1.097607 3.509297 2.125297 3.108880 4.116677 2.928708 4.018377 4.395814 5.912577 2.375631 3.054925 0.000000 2.724620 3.755124 3.392950 2.152575 1.096651 3.819282 2.143074 3.274926 4.558559 2.742985 3.952281 4.534105 5.944126 2.538100 2.394591 1.769728 0.000000 5.392978 4.686397 2.131403 2.816463 3.521652 1.097813 3.101453 2.117515 2.600682 4.355642 6.678110 7.780638 9.141931 3.780151 2.632967 4.301287 4.216589 0.000000 5.349225 4.880369 2.097443 3.354511 3.811980 1.096648 3.247989 2.118310 2.719294 4.452899 6.624854 7.635782 9.003405 4.191822 3.721910 4.196172 4.789621 1.769365 0.000000 3.854596 2.606069 3.464756 3.903254 3.484744 2.220785 2.121425 1.086178 4.626287 2.631263 4.860501 6.157810 7.340328 4.954697 4.083480 4.055076 4.177921 2.612370 2.461105 0.000000 6.870858 6.925030 2.111972 3.373048 4.572852 2.657544 4.811302 4.110123 1.095704 6.242217 8.277223 9.026563 10.507605 3.642313 3.720096 4.825867 5.460696 2.882635 2.503447 4.796870 0.000000 6.712603 6.672057 2.132694 2.707457 4.157865 2.719767 4.586868 4.068019 1.095962 6.025730 8.118875 8.918317 10.391617 2.998483 2.545642 4.719832 4.770064 2.443343 3.179397 4.864253 1.777408 0.000000 6.643423 7.157828 2.111572 2.677082 4.060153 3.372664 4.834161 4.596283 1.095585 6.274368 8.071996 8.606999 10.122425 2.422374 3.098754 4.213497 4.764957 3.644716 3.683130 5.529585 1.757752 1.776441 0.000000 2.069537 2.706983 6.693373 5.956941 4.478337 6.415753 3.967271 5.035358 8.106855 2.633782 1.096342 2.159405 2.765432 6.522488 6.181123 4.595448 4.096492 6.883199 7.082667 5.141602 8.749122 8.391606 8.520080 0.000000 2.070292 2.707062 6.614218 6.225039 4.742505 6.238674 3.968422 4.823009 8.075520 2.634397 1.096265 2.159594 2.774723 6.836636 6.673526 4.619208 4.762341 6.897126 6.655635 4.762240 8.529824 8.536915 8.527703 1.787517 0.000000 2.630627 4.634106 6.887465 5.995064 4.535198 7.124449 4.743661 6.028790 8.224625 3.918480 2.152819 1.096585 2.153423 6.154903 6.473163 4.156947 4.093639 7.780809 7.797054 6.481757 8.941217 8.682533 8.323058 2.505026 3.063731 0.000000 2.639716 4.636445 6.826135 6.270148 4.804472 6.980231 4.754917 5.865831 8.208782 3.925296 2.152698 1.096649 2.154055 6.495509 6.948016 4.198544 4.759260 7.803485 7.430795 6.198569 8.745397 8.833745 8.346225 3.063835 2.497993 1.750666 0.000000 4.087302 5.203803 8.866993 8.060296 6.545791 8.781184 6.310790 7.448581 10.274766 5.057498 2.781898 2.166480 1.094564 8.404233 8.395061 6.358154 6.084394 9.346713 9.396332 7.581874 10.931941 10.656524 10.528290 2.579644 3.146158 2.513315 3.070466 0.000000 4.554404 6.179225 9.108717 8.365848 6.872533 9.222477 6.837364 8.005981 10.488027 5.767404 3.466196 2.157458 1.094570 8.546306 8.889463 6.404645 6.534118 9.937938 9.754189 8.247322 11.104444 11.016909 10.603542 3.766123 3.772625 2.480139 2.480358 1.771831 0.000000 4.093336 5.205495 8.819276 8.270261 6.738168 8.663246 6.319551 7.315601 10.262469 5.062769 2.781461 2.166607 1.094783 8.660869 8.771831 6.386409 6.557357 9.366057 9.090761 7.337806 10.770696 10.782256 10.547547 3.131359 2.589382 3.070179 2.514601 1.774694 1.771990 0.000000 2.0525705 0.3157953 0.2845328 -9.92087 -9.91364 -9.90584 -9.90434 -9.90322 -9.89462 -9.89161 -9.88566 -1.02586 -0.94456 -0.85217 -0.74988 -0.72311 -0.68844 -0.65793 -0.62683 -0.57941 -0.56683 -0.53802 -0.51816 -0.47653 -0.45717 -0.44942 -0.42350 -0.41754 -0.40515 -0.39861 -0.39509 -0.37861 -0.37719 -0.36159 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-140.0085 9.4104 -3.3419 3.1955 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331962 0.000000 5.031723 5.165856 0.000000 4.268134 4.950708 1.481220 0.000000 2.780048 3.803360 2.485751 1.541898 0.000000 4.914224 4.387818 1.476361 2.457711 2.975017 0.000000 2.389767 2.456076 2.847967 2.516057 1.518509 2.524894 0.000000 3.644171 2.882884 2.488374 2.811126 2.512711 1.505397 1.364356 0.000000 6.465204 6.580924 1.472528 2.471476 3.814078 2.446350 4.295235 3.793054 0.000000 1.403569 1.258771 4.332251 3.899759 2.616853 3.868218 1.489771 2.446220 5.783559 0.000000 1.491115 2.734762 6.497116 5.753474 4.268498 6.266860 3.765318 4.890526 7.940960 2.450854 0.000000 2.431292 4.233364 7.298415 6.359087 4.880068 7.326641 4.808912 6.074019 8.687175 3.733638 1.529233 0.000000 3.822368 5.190681 8.794673 7.887666 6.404331 8.730612 6.207316 7.402383 10.201119 4.979057 2.537983 1.545208 0.000000 4.894459 5.893502 2.106348 1.105449 2.180858 3.396057 3.465040 3.870216 2.619126 4.763725 6.359061 6.743982 8.288451 0.000000 4.559138 5.118477 2.162240 1.121711 2.186452 2.741335 2.882132 3.069203 2.846297 4.153037 5.983952 6.616616 8.108863 1.793170 0.000000 2.977270 4.206027 2.835216 2.179421 1.106588 3.514636 2.158221 3.120147 4.109057 3.029303 4.382153 4.837544 6.350855 2.437840 3.091816 0.000000 2.499603 4.015311 3.437488 2.185413 1.104875 3.915809 2.163363 3.329228 4.642466 2.786218 3.890717 4.273666 5.802322 2.586043 2.447575 1.772772 0.000000 5.525148 4.855261 2.167603 2.922633 3.659382 1.126811 3.195548 2.137585 2.667715 4.445280 6.836946 7.926781 9.306898 3.855901 2.771044 4.391567 4.424606 0.000000 5.623476 4.849733 2.113330 3.389887 3.843185 1.109713 3.291249 2.145074 2.746854 4.501959 6.908968 8.027753 9.388872 4.200480 3.799244 4.161747 4.862934 1.780971 0.000000 3.995120 2.536964 3.482135 3.894849 3.507954 2.237808 2.126804 1.097556 4.673151 2.620475 5.003077 6.351898 7.539192 4.964058 4.041141 4.071289 4.220327 2.606399 2.525220 0.000000 7.103190 6.959055 2.118487 3.418535 4.589451 2.667481 4.843284 4.116709 1.105445 6.294107 8.545986 9.384448 10.871391 3.629306 3.847214 4.775790 5.522210 2.915537 2.501984 4.837614 0.000000 6.882530 6.923140 2.176394 2.824142 4.285427 2.802969 4.708304 4.144224 1.120367 6.171187 8.344094 9.110022 10.614916 3.029107 2.746276 4.800443 4.959645 2.555113 3.251767 4.952805 1.798733 0.000000 6.813140 7.248860 2.118126 2.708769 4.058468 3.397899 4.856693 4.601334 1.104381 6.328011 8.301242 8.878066 10.414917 2.382193 3.213412 4.167165 4.793760 3.719724 3.704026 5.563754 1.786355 1.800792 0.000000 2.121258 2.685523 6.891521 6.138321 4.762602 6.500514 4.089706 5.077341 8.311315 2.713134 1.106182 2.200508 2.825953 6.837740 6.182459 5.092258 4.328458 6.911049 7.186195 5.045492 8.928902 8.588488 8.764193 0.000000 2.120604 2.665938 6.799513 6.261657 4.761006 6.468509 4.075447 5.053349 8.269436 2.700141 1.106241 2.200401 2.823212 6.901990 6.610248 4.724712 4.601982 7.126090 6.952704 5.023524 8.754495 8.764017 8.665332 1.788874 0.000000 2.647322 4.635901 7.205534 6.097439 4.733566 7.332065 4.869598 6.173584 8.522492 3.981551 2.161604 1.106277 2.188001 6.413479 6.223040 4.832662 3.922713 7.833925 8.147706 6.555292 9.318342 8.845814 8.669191 2.536340 3.101278 0.000000 2.642760 4.622600 7.112707 6.215138 4.726312 7.299115 4.853099 6.149742 8.476353 3.969304 2.160670 1.106072 2.188535 6.475536 6.640265 4.440287 4.215092 8.018489 7.939260 6.535023 9.147028 9.009820 8.564048 3.100486 2.537425 1.777492 0.000000 4.167649 5.237443 9.170223 8.247219 6.813438 8.985101 6.486081 7.610231 10.573937 5.185393 2.808057 2.203311 1.106070 8.730269 8.332790 6.923370 6.167554 9.449387 9.680843 7.651693 11.259200 10.891991 10.864994 2.644664 3.188134 2.555300 3.114881 0.000000 4.622105 6.211991 9.451712 8.456964 7.006639 9.521021 7.003586 8.259352 10.816687 5.882699 3.499765 2.194854 1.104288 8.736935 8.689751 6.885269 6.321705 10.111899 10.210003 8.483256 11.533487 11.238174 10.935832 3.836879 3.836221 2.529688 2.532774 1.785284 0.000000 4.167225 5.230372 9.099174 8.336521 6.809910 8.961113 6.476512 7.594248 10.538472 5.179532 2.810759 2.203330 1.106063 8.776928 8.652011 6.655110 6.359442 9.606894 9.508460 7.638425 11.119316 11.028244 10.782133 3.196362 2.644571 3.114531 2.553615 1.786876 1.785232 0.000000 2.1380910 0.3006195 0.2680334 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5685 LenP2D= 18876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.35D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.348363024091 -595.450234630131 -0.101871606041 -595.532057793243 -0.081823163112 -594.972316741958 0.559741051286 -595.594274301985 -0.621957560028 -595.640980180923 -0.046705878938 -595.647586735031 -0.006606554108 -595.647767124855 -0.000180389824 -595.647786567574 -0.000019442719 -595.647889808487 -0.000103240913 -595.647889517941 0.000000290546 -595.647890047932 -0.000000529991 -595.647890068585 -0.000000020653 -595.647890099133 -0.000000030548 -595.647890099994 -0.000000000861 -595.647890100034 -0.000000000041 -595.647890100061 -0.000000000027 -595.647890100 17 5.935891568520e+02 -3.006697251782e+03 1.008765295678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82384147e-01 -7.12820306e-01 -1.29788531e-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 8 8 7 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 -0.003811451 -0.019126225 0.002626305 -0.028031378 0.046956602 -0.006802951 -0.001960103 -0.001837355 0.003368287 -0.010836402 -0.001126757 0.006118666 0.006573585 -0.007440396 0.001691097 -0.008792006 -0.003161161 0.010795844 0.002216623 -0.006860956 -0.005036315 0.020481818 0.002377437 0.001408577 0.000943998 -0.004209898 0.009425916 0.037829280 -0.023375919 0.003815586 -0.027255018 -0.002789819 0.000750283 0.007509185 -0.004444880 0.001171125 -0.004390899 -0.000039628 0.000199159 0.004045029 -0.004831694 0.001714839 0.003144238 0.005404032 -0.013463474 -0.003018055 -0.004318574 0.002191179 -0.005281960 -0.002043295 -0.004058269 0.009238647 0.008707586 -0.010737405 0.005553043 0.002612034 0.005291024 -0.003146838 0.006264424 0.000547800 0.002691162 0.003946546 0.004448942 0.007956553 0.004415324 -0.012285551 -0.000683443 -0.006063239 -0.000628856 -0.002460384 0.005622628 -0.005132278 -0.002230470 0.007128362 0.002436941 0.002628006 -0.003836232 -0.005264759 0.002661684 -0.001288500 0.006157550 -0.003551401 0.002815962 -0.006107939 -0.004556188 -0.004417070 0.001022148 -0.003466856 0.004960664 0.004336527 0.046956602 0.009878241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.663263972678 -595.663281679642 -0.000017706964 -595.663280417582 0.000001262060 -595.663281908841 -0.000001491259 -595.663281942772 -0.000000033931 -595.663281949958 -0.000000007187 -595.663281950719 -0.000000000760 -595.663281950739 -0.000000000020 -595.663281950741 -0.000000000002 -595.663281951 9 5.926936837981e+02 -2.978672794216e+03 9.954028176463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795677 -18.745924 -13.991239 -10.016274 -9.946998 -9.930691 -9.920315 -9.917203 -9.913382 -9.913225 -9.899272 -9.895999 -9.890172 -0.994069 -0.915769 -0.846608 -0.742325 -0.715027 -0.687499 -0.649022 -0.622069 -0.578052 -0.564426 -0.534754 -0.513036 -0.465593 -0.454539 -0.434843 -0.419091 -0.415892 -0.397431 -0.396164 -0.386020 -0.375930 -0.373036 -0.358690 -0.354172 -0.343457 -0.335975 -0.324850 -0.319665 -0.314766 -0.302923 -0.296991 -0.293817 -0.286085 -0.247041 -0.221406 -0.217017 -0.163745 -0.073314 0.036193 0.054198 0.076585 0.088839 0.094630 0.104473 0.115560 0.118869 0.120172 0.135329 0.140001 0.148801 0.152912 0.157318 0.164458 0.170115 0.170841 0.174370 0.180984 0.187209 0.191966 0.195190 0.198789 0.213945 0.222934 0.224533 0.227864 0.235922 0.242412 0.252136 0.264419 0.274600 0.277503 0.291900 0.299234 0.307178 0.308700 0.320951 0.325314 0.327886 0.341624 0.353224 0.356008 0.363889 0.368231 0.378266 0.389730 0.410378 0.426140 0.431309 0.455913 0.465572 0.475761 0.498488 0.513318 0.527397 0.532759 0.565642 0.582961 0.600231 0.621950 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85926 0.95011 0.90574 0.98783 1.17097 1.25396 0.18584 0.36897 0.46789 1.13252 0.85918 0.97441 0.85646 1.28392 1.06366 1.03013 0.42510 0.24574 0.38765 1.15937 0.83095 0.83152 0.72696 0.91317 0.90928 1.19557 0.07271 0.06174 0.37866 1.17435 0.81422 0.73027 0.63451 0.84829 0.89922 0.87736 0.05043 0.18440 0.18330 1.17424 0.81415 0.72371 0.64896 0.88548 0.86967 0.92953 0.07768 0.13854 0.21036 1.17430 0.81419 0.73171 0.64583 0.90370 0.81088 0.93442 0.10795 0.05342 0.20450 1.17438 0.81395 0.75367 0.40209 0.88449 0.91185 0.79434 -0.04014 -0.16446 0.22080 1.17444 0.81399 0.75378 0.57419 0.90447 0.95750 0.71642 0.04885 0.15597 0.22642 1.17429 0.81433 0.73500 0.68210 0.80402 0.94018 0.93212 0.09648 0.22292 0.21613 1.17462 0.81383 0.80352 0.26215 0.89023 0.82248 0.73388 0.10638 0.08750 0.17885 1.17444 0.81416 0.75015 0.60378 0.67469 0.92643 0.97392 -0.00232 0.09878 0.20615 1.17427 0.81428 0.72546 0.60877 0.85832 0.87448 0.93375 0.06347 0.12498 0.20568 1.17425 0.81440 0.72420 0.68515 0.86250 0.92015 0.92086 0.13390 0.22547 0.21841 0.51642 0.26472 0.51058 0.29988 0.50974 0.25308 0.50911 0.26269 0.50353 0.30299 0.51040 0.25115 0.50898 0.23481 0.51307 0.26402 0.50863 0.30326 0.51324 0.25789 0.51263 0.26712 0.51238 0.26620 0.51245 0.27443 0.51231 0.27239 0.51023 0.27726 0.51072 0.26463 0.51018 0.27663 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 O O N 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 -0.282991 -0.258766 -0.079931 -0.396346 -0.472313 -0.380920 0.249013 -0.326043 -0.617568 0.126550 -0.220187 -0.383461 -0.679282 0.218857 0.189542 0.237180 0.228196 0.193481 0.238456 0.256213 0.222901 0.188107 0.228862 0.220257 0.221423 0.213119 0.215301 0.212509 0.224653 0.213190 0.00000 3.12870650e-01 -7.37951159e-01 -3.70028689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7952 -1.8757 -0.9405 2.2439 -62.7213 -82.8139 -80.1579 4.7750 -1.5369 0.5333 12.5097 -7.5829 -4.9269 4.7750 -1.5369 0.5333 -1.0217 -4.6244 -12.4556 18.7587 2.5248 -5.4520 -6.3897 6.7217 -4.6598 5.1061 -4404.5585 -678.2598 -150.4832 -1.6522 15.1131 1.7613 -36.1505 -2.2808 -30.7514 -863.9373 -805.6159 -135.2727 -0.6425 10.0136 -3.3710 0 -595.663282 5.871E-9 4.883E-5 9.3006632,-5.6376696,-3.6629937,3.5500889,-1.1426371,0.3965145 C01 [X(C10H17N1O2)] 0.3128706 -0.7379512 -0.3700287 @ -0.000118841 0.000054796 -0.000075198 -0.000102055 0.000223039 -0.000000650 -0.000016033 0.000007358 -0.000018383 -0.000018020 -0.000000690 0.000015671 0.000014959 -0.000010368 0.000011135 -0.000045382 0.000005842 0.000051245 0.000005050 0.000013342 -0.000022036 0.000017747 -0.000024891 -0.000005245 0.000017504 -0.000017984 0.000052934 0.000109984 -0.000252440 0.000075031 0.000113673 -0.000088340 0.000060430 0.000009718 -0.000051992 -0.000013378 0.000005462 -0.000003969 0.000014540 0.000023617 0.000001532 -0.000000348 -0.000011839 0.000010425 -0.000024083 -0.000003356 -0.000002624 -0.000002514 -0.000016093 -0.000007197 -0.000004861 0.000019468 0.000031022 -0.000032057 0.000015941 -0.000006218 0.000001615 -0.000006038 0.000011157 -0.000009682 -0.000002009 0.000019470 -0.000008834 0.000015879 0.000009381 -0.000034348 -0.000008980 0.000000282 -0.000015362 -0.000014109 0.000020601 -0.000025873 -0.000008819 0.000044232 -0.000009556 0.000002855 0.000005545 0.000002448 0.000009635 0.000008838 0.000015854 -0.000006801 0.000007555 -0.000005331 -0.000003011 -0.000004623 -0.000003520 -0.000000105 -0.000003082 0.000010356 166.11249999999995 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000131739 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17928.inp" -scrdir="/scratch/" chk=000131739-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 000131739 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000239 0.000066 0.083188 0.027967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.320522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.9129864211 164 380 164 50 50 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 30 30 30 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331962 0.000000 5.031724 5.165857 0.000000 4.268134 4.950708 1.481220 0.000000 2.780048 3.803360 2.485752 1.541899 0.000000 4.914224 4.387818 1.476362 2.457711 2.975017 0.000000 2.389768 2.456077 2.847967 2.516057 1.518509 2.524893 0.000000 3.644172 2.882885 2.488374 2.811126 2.512711 1.505397 1.364355 0.000000 6.465204 6.580924 1.472527 2.471476 3.814078 2.446350 4.295234 3.793054 0.000000 1.403569 1.258772 4.332251 3.899759 2.616852 3.868217 1.489771 2.446220 5.783559 0.000000 1.491114 2.734762 6.497116 5.753474 4.268497 6.266859 3.765318 4.890525 7.940959 2.450854 0.000000 2.431291 4.233364 7.298415 6.359087 4.880068 7.326640 4.808912 6.074019 8.687174 3.733638 1.529233 0.000000 3.822368 5.190681 8.794673 7.887667 6.404332 8.730612 6.207317 7.402383 10.201119 4.979058 2.537984 1.545209 0.000000 4.894460 5.893503 2.106348 1.105450 2.180859 3.396057 3.465040 3.870216 2.619126 4.763725 6.359061 6.743982 8.288452 0.000000 4.559138 5.118477 2.162240 1.121711 2.186452 2.741335 2.882132 3.069203 2.846297 4.153036 5.983951 6.616616 8.108863 1.793171 0.000000 2.977271 4.206028 2.835216 2.179422 1.106588 3.514636 2.158222 3.120147 4.109057 3.029303 4.382153 4.837543 6.350855 2.437840 3.091816 0.000000 2.499603 4.015312 3.437489 2.185414 1.104875 3.915809 2.163363 3.329228 4.642466 2.786218 3.890717 4.273665 5.802322 2.586044 2.447575 1.772772 0.000000 5.525149 4.855261 2.167603 2.922634 3.659383 1.126811 3.195548 2.137586 2.667715 4.445281 6.836946 7.926781 9.306899 3.855901 2.771044 4.391568 4.424607 0.000000 5.623477 4.849733 2.113330 3.389887 3.843185 1.109714 3.291249 2.145074 2.746854 4.501959 6.908968 8.027753 9.388872 4.200480 3.799243 4.161747 4.862934 1.780970 0.000000 3.995121 2.536965 3.482135 3.894848 3.507953 2.237808 2.126803 1.097557 4.673151 2.620476 5.003077 6.351898 7.539193 4.964058 4.041140 4.071289 4.220327 2.606400 2.525220 0.000000 7.103191 6.959056 2.118487 3.418535 4.589451 2.667482 4.843283 4.116709 1.105445 6.294106 8.545986 9.384448 10.871391 3.629306 3.847215 4.775790 5.522210 2.915537 2.501984 4.837614 0.000000 6.882531 6.923140 2.176395 2.824142 4.285427 2.802970 4.708304 4.144225 1.120367 6.171187 8.344095 9.110022 10.614917 3.029107 2.746276 4.800443 4.959645 2.555113 3.251767 4.952805 1.798733 0.000000 6.813140 7.248860 2.118126 2.708769 4.058468 3.397900 4.856693 4.601334 1.104381 6.328010 8.301242 8.878065 10.414917 2.382192 3.213412 4.167164 4.793760 3.719725 3.704026 5.563754 1.786355 1.800792 0.000000 2.121258 2.685523 6.891522 6.138321 4.762601 6.500513 4.089706 5.077341 8.311315 2.713134 1.106183 2.200508 2.825954 6.837741 6.182458 5.092258 4.328458 6.911049 7.186195 5.045492 8.928902 8.588488 8.764193 0.000000 2.120603 2.665938 6.799513 6.261656 4.761006 6.468508 4.075447 5.053349 8.269436 2.700141 1.106241 2.200401 2.823212 6.901990 6.610247 4.724711 4.601982 7.126090 6.952704 5.023524 8.754495 8.764017 8.665331 1.788875 0.000000 2.647322 4.635901 7.205535 6.097439 4.733566 7.332064 4.869598 6.173584 8.522492 3.981551 2.161604 1.106277 2.188001 6.413479 6.223040 4.832662 3.922713 7.833925 8.147706 6.555293 9.318341 8.845814 8.669191 2.536341 3.101278 0.000000 2.642759 4.622600 7.112707 6.215138 4.726311 7.299115 4.853100 6.149742 8.476353 3.969304 2.160670 1.106072 2.188535 6.475536 6.640264 4.440286 4.215091 8.018489 7.939260 6.535023 9.147028 9.009820 8.564047 3.100486 2.537425 1.777491 0.000000 4.167649 5.237443 9.170224 8.247220 6.813438 8.985101 6.486082 7.610232 10.573937 5.185394 2.808058 2.203311 1.106070 8.730270 8.332790 6.923370 6.167554 9.449388 9.680844 7.651694 11.259200 10.891991 10.864994 2.644665 3.188134 2.555301 3.114881 0.000000 4.622104 6.211990 9.451713 8.456964 7.006638 9.521020 7.003586 8.259352 10.816686 5.882699 3.499765 2.194854 1.104287 8.736935 8.689751 6.885269 6.321705 10.111899 10.210003 8.483256 11.533487 11.238174 10.935831 3.836879 3.836221 2.529688 2.532775 1.785284 0.000000 4.167224 5.230372 9.099175 8.336521 6.809909 8.961113 6.476512 7.594248 10.538472 5.179532 2.810759 2.203331 1.106063 8.776929 8.652011 6.655110 6.359441 9.606894 9.508461 7.638425 11.119316 11.028244 10.782133 3.196362 2.644571 3.114531 2.553616 1.786876 1.785232 0.000000 C10H17NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,9,12,8,5,6,4,11,7,10,3,2,1/CRV:4.3,9.3,10.3,12.1/rA:30OO1NCCCC3C3CC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s1s2s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1380908 0.3006195 0.2680334 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= 6328 NPrTT= 31699 LenC2= 5685 LenP2D= 18876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.35D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.376746100485 -595.468252211595 -0.091506111110 -595.512691628339 -0.044439416744 -595.110267343761 0.402424284578 -595.631049895493 -0.520782551731 -595.660430904287 -0.029381008794 -595.663111452484 -0.002680548197 -595.663210831622 -0.000099379138 -595.663229267279 -0.000018435657 -595.663231642162 -0.000002374883 -595.663253349091 -0.000021706929 -595.663253486701 -0.000000137610 -595.663253479028 0.000000007673 -595.663253524755 -0.000000045728 -595.663253528448 -0.000000003693 -595.663253528814 -0.000000000366 -595.663253528815 -0.000000000001 -595.663253528814 0.000000000001 -595.663253529 18 5.926938728526e+02 -2.978673056601e+03 9.954029437982e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792017. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.13D-15 1.08D-09 XBig12= 2.37D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 9.60D+01 2.76D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.71D-01 4.57D-02. 89 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 7.07D-05 6.77D-04. 41 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 4.52D-09 7.99D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 4.31D-13 7.31D-08. 2 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 2.46D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.580 -7.187 116.771 -0.101 0.081 83.423 248.464 -23.749 216.795 -0.155 2.199 139.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1188.700S 2017-07-16T03:28:54.000+02:00 -18.79567 -18.74592 -13.99122 -10.01627 -9.94700 -9.93068 -9.92032 -9.91720 -9.91338 -9.91322 -9.89927 -9.89600 -9.89017 -0.99407 -0.91577 -0.84660 -0.74232 -0.71503 -0.68750 -0.64902 -0.62207 -0.57805 -0.56443 -0.53475 -0.51303 -0.46559 -0.45454 -0.43484 -0.41909 -0.41589 -0.39743 -0.39616 -0.38602 -0.37593 -0.37303 -0.35869 -0.35417 -0.34346 -0.33598 -0.32485 -0.31967 -0.31477 -0.30292 -0.29699 -0.29382 -0.28608 -0.24704 -0.22141 -0.21701 -0.16374 -0.07332 0.03620 0.05421 0.07659 0.08884 0.09463 0.10448 0.11556 0.11887 0.12017 0.13533 0.14001 0.14880 0.15291 0.15732 0.16446 0.17012 0.17085 0.17437 0.18099 0.18721 0.19197 0.19519 0.19879 0.21395 0.22294 0.22454 0.22787 0.23593 0.24240 0.25214 0.26443 0.27460 0.27750 0.29189 0.29923 0.30718 0.30870 0.32096 0.32533 0.32789 0.34162 0.35323 0.35601 0.36388 0.36822 0.37830 0.38975 0.41038 0.42613 0.43131 0.45591 0.46557 0.47576 0.49849 0.51332 0.52740 0.53278 0.56565 0.58294 0.60023 0.62195 0.66814 0.71253 0.74380 0.76564 0.79462 0.81463 0.84055 0.84901 0.85700 0.87836 0.89170 0.93025 0.94372 0.95076 0.95183 0.98102 1.00385 1.01840 1.02610 1.04198 1.05326 1.07964 1.08078 1.09839 1.11007 1.11566 1.13036 1.14958 1.16974 1.19235 1.21308 1.25526 1.26595 1.35391 1.35950 1.44485 1.54530 1.67004 1.76570 22.35245 22.49108 22.53476 22.56850 22.58789 22.59059 22.61914 22.64768 22.68114 22.74113 31.52773 41.52427 41.56516 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 O O N 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 -0.282977 -0.258765 -0.079901 -0.396525 -0.472323 -0.380713 0.249120 -0.326118 -0.617653 0.126518 -0.220166 -0.383458 -0.679256 0.218902 0.189556 0.237172 0.228195 0.193445 0.238427 0.256221 0.222900 0.188111 0.228890 0.220244 0.221424 0.213110 0.215294 0.212506 0.224644 0.213178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.282977 -0.258765 -0.079901 0.011932 -0.006956 0.051159 0.249120 -0.069897 0.022248 0.126518 0.221501 0.044946 -0.028928 0.00000 -3.07766798e-01 -7.80333329e-01 2.75428292e-01 1.75579783e+02 -7.18682187e+00 1.16771172e+02 -1.00605261e-01 8.09950995e-02 8.34225124e+01 -17.1844 -4.8972 0.0004 0.0006 0.0009 4.0395 31.8894 49.7960 68.6274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3349 49.7134 68.6163 70.5537 82.2407 159.9070 181.9603 194.3177 217.1841 226.9382 250.0660 253.9664 302.9098 314.7580 342.4892 377.5821 416.7355 505.0908 520.4225 564.8149 683.9052 723.7396 755.7329 767.3766 799.5688 857.5190 878.0116 883.9431 930.2188 942.3403 963.8365 990.5797 1014.2207 1046.4604 1052.6777 1071.1680 1087.6705 1112.9367 1135.3674 1143.7703 1147.0475 1180.4609 1192.0572 1226.2334 1227.9437 1250.1026 1278.0261 1285.8450 1304.7340 1307.5266 1339.4944 1365.0103 1372.3482 1378.9534 1394.8401 1432.1154 1447.4881 1449.2849 1464.3589 1470.5270 1476.5068 1477.5830 1479.6553 1481.0091 1490.0301 1603.0206 1667.4524 2783.3376 2838.5434 2855.5631 2977.6121 2980.1575 2995.8888 2997.9292 3003.3388 3017.7107 3035.4604 3041.8943 3058.0676 3063.8405 3076.8250 3083.7891 3084.5424 3134.0108 2.8772 1.8001 4.2169 4.1579 3.0756 3.0898 3.6863 1.8558 1.1161 1.4143 2.4955 2.8824 2.3067 4.1321 3.0481 3.2767 2.3936 4.4615 3.9119 5.4154 3.5548 4.7585 1.0799 4.2034 2.7030 1.4013 1.1574 2.5215 2.3924 2.5560 2.2254 1.9009 4.2660 2.0778 2.6989 2.1045 1.6149 1.3393 2.2212 1.4827 2.2051 1.1602 1.6449 3.4800 1.2622 1.7836 1.0991 1.6289 1.3423 1.3407 1.4835 1.9611 1.4748 1.7498 1.2224 1.1635 1.0980 1.0845 1.0548 1.0734 1.0922 1.0569 1.0426 1.0597 1.0871 11.8255 7.2931 1.0715 1.0685 1.0598 1.0826 1.0359 1.0593 1.0629 1.0582 1.0723 1.0876 1.1018 1.0988 1.1045 1.1007 1.0991 1.1043 1.0913 0.0017 0.0026 0.0117 0.0122 0.0123 0.0465 0.0719 0.0413 0.0310 0.0429 0.0919 0.1095 0.1247 0.2412 0.2107 0.2752 0.2449 0.6706 0.6242 1.0179 0.9796 1.4685 0.3634 1.4584 1.0182 0.6071 0.5257 1.1608 1.2197 1.3373 1.2180 1.0990 2.5855 1.3406 1.7621 1.4227 1.1256 0.9774 1.6870 1.1428 1.7094 0.9525 1.3772 3.0830 1.1214 1.6422 1.0577 1.5868 1.3463 1.3505 1.5683 2.1528 1.6365 1.9604 1.4012 1.4060 1.3555 1.3421 1.3326 1.3677 1.4029 1.3595 1.3449 1.3695 1.4221 17.9039 11.9472 4.8906 5.0726 5.0917 5.6555 5.4205 5.6016 5.6284 5.6235 5.7535 5.9042 6.0069 6.0544 6.1089 6.1395 6.1582 6.1902 6.3150 0.4593 0.5095 0.6643 1.7145 0.2815 1.4350 1.5544 4.9908 0.0118 1.4958 0.5727 0.4155 9.6656 13.6127 5.6862 1.4201 0.1281 1.2623 1.5753 0.6975 21.8537 2.6038 6.2991 7.9420 5.3205 8.8244 2.3180 12.6478 2.2398 30.7577 12.4705 19.1651 237.1535 27.3360 0.7149 74.9461 4.7803 13.1187 3.1204 0.5007 5.1642 3.2337 176.0973 213.2620 2.6727 36.7255 0.0878 25.1578 1.6533 6.0217 0.1902 10.8817 1.5281 2.9776 12.9130 0.5065 19.3724 18.4379 15.5187 1.9132 12.6682 1.9285 12.3559 10.6088 17.5684 187.0519 61.4259 77.0205 58.9226 219.0341 27.4396 34.5051 5.2145 13.3280 43.5153 50.1740 40.5929 0.5376 20.0507 0.3755 30.8851 42.3093 95.7625 2.3448 8 8 7 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 0.00 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