Gaussian 09 GINC-KIMIK2023 CBGUSER 000103009 EM64L-G09RevD.01 30-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1461.inp" -scrdir="/scratch/" chk=000103009.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 000103009 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 3 4 9 5 7 13 6 8 14 6 15 16 17 18 10 19 20 10 21 22 11 12 23 24 25 26 27 28 29 1.2313 1.4662 1.4662 1.4514 1.5347 1.5366 1.0949 1.5348 1.5366 1.095 1.5328 1.0949 1.0972 1.0971 1.095 1.518 1.0948 1.0961 1.518 1.0961 1.0948 1.5261 1.5253 1.0962 1.0961 1.0961 1.0946 1.0945 1.0963 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 10 10 19 4 4 4 10 10 21 2 2 2 11 11 12 1 1 7 9 9 9 24 24 25 9 9 9 27 27 28 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 9 9 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 11 12 23 12 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 103.6917 115.7544 115.7464 100.1171 113.0382 113.2757 110.9984 108.8506 110.1217 100.1153 113.0361 113.1924 110.9964 108.9342 110.1316 104.5843 113.0042 110.5748 111.7514 109.2546 107.6472 104.5912 110.5725 113.0078 109.2535 111.7445 107.6468 112.0776 111.0975 109.6415 107.9479 108.0804 107.8534 112.0721 109.6526 111.0834 108.096 107.9107 107.8853 110.2885 109.4403 112.236 111.0545 106.8085 106.9575 121.0698 121.0762 117.6272 110.457 111.5616 112.3239 107.3212 106.5421 108.3818 112.419 110.4109 111.6549 106.4105 108.4236 107.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 9 9 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 3 3 19 19 20 20 4 4 21 21 22 22 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 13 5 7 13 6 8 14 6 8 14 11 12 23 11 12 23 6 15 16 6 15 16 6 15 16 10 19 20 10 19 20 10 19 20 5 17 18 5 17 18 5 17 18 10 21 22 10 21 22 10 21 22 4 17 18 4 17 18 4 17 18 1 8 1 8 1 8 1 7 1 7 1 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 50.1234 -68.0038 165.8475 177.998 59.8709 -66.2778 -50.1092 68.0137 -165.8956 -177.9888 -59.8659 66.2248 -179.1264 58.4175 -60.166 -57.4965 -179.9526 61.464 -29.3461 -151.1131 88.1462 90.2769 -31.4901 -152.2308 -148.363 89.87 -30.8707 50.1114 -70.7467 170.1352 -61.4619 177.68 58.5619 177.927 57.0689 -62.0492 29.3143 -88.1795 151.0795 -90.3046 152.2017 31.4606 148.2692 30.7754 -89.9657 -50.1259 -170.1732 70.6709 61.4427 -58.6046 -177.7604 -177.836 62.1167 -57.0391 0.0183 118.4128 -122.5734 122.6051 -119.0004 0.0133 -118.3757 0.0188 119.0326 155.6013 -29.8129 -81.7363 92.8494 34.6713 -150.743 -155.5945 29.8201 -34.6437 150.7709 81.7899 -92.7954 -172.9843 -53.7041 68.2207 -51.4819 67.7984 -170.2769 64.7983 -175.9214 -53.9967 -68.5872 172.7531 53.5293 169.4152 50.7554 -68.4683 53.2268 -65.433 175.3432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5527 LenP2D= 19534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.31D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00413 0.00430 0.00432 0.01026 0.01090 0.01674 0.01769 0.02209 0.03217 0.03830 0.03951 0.04094 0.04453 0.04760 0.04765 0.05039 0.05129 0.05229 0.05465 0.05482 0.05492 0.05683 0.05719 0.05721 0.05728 0.05772 0.05913 0.06894 0.07043 0.07079 0.08000 0.08491 0.09014 0.09025 0.09262 0.09806 0.10019 0.13561 0.14711 0.15808 0.16000 0.16000 0.16010 0.16065 0.16112 0.17098 0.18141 0.18625 0.20403 0.24158 0.24923 0.26374 0.26814 0.27148 0.28243 0.29301 0.29711 0.30116 0.30267 0.32811 0.33596 0.33827 0.33999 0.34038 0.34107 0.34110 0.34114 0.34120 0.34153 0.34196 0.34227 0.34248 0.34257 0.34262 0.34281 0.34302 0.34438 0.35957 0.40892 0.88091 RFO step: Lambda=-3.93416518D-07. 1 2 0.00088389 0.00000049 0.00001164 0.00001163 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 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.38670 2.81855 2.81826 2.81246 2.93715 2.97911 2.08258 2.93728 2.97950 2.08252 2.96593 2.08599 2.08395 2.08390 2.08599 2.88750 2.09734 2.08674 2.88759 2.08674 2.09748 2.91963 2.91937 2.11898 2.08766 2.08828 2.08746 2.08751 2.08770 2.08827 1.78850 2.07123 2.07265 1.77867 1.94202 1.93715 1.93612 1.95880 1.90878 1.77869 1.94284 1.93729 1.93565 1.95829 1.90878 1.81670 1.94684 1.92135 1.96305 1.93066 1.88530 1.81645 1.92136 1.94679 1.93080 1.96298 1.88550 1.92138 1.89433 1.94952 1.90810 1.90649 1.88326 1.92120 1.94978 1.89447 1.90646 1.90799 1.88319 1.92292 1.92153 1.94582 1.92024 1.87614 1.87615 2.13761 2.13776 2.00619 1.91846 1.92013 1.96082 1.89594 1.87578 1.89107 1.96084 1.91868 1.91972 1.87595 1.89091 1.89610 0.85001 -1.21451 2.93874 -3.11119 1.10748 -1.02247 -0.85033 1.21402 -2.93854 3.11171 -1.10712 1.02350 3.11113 0.99016 -1.09050 -0.98147 -3.10245 1.10009 -0.50601 -2.62697 1.56356 1.56271 -0.55824 -2.65090 -2.57941 1.58282 -0.50983 1.00714 -1.08067 3.12835 -0.95996 -3.04777 1.16125 -3.12974 1.06564 -1.00853 0.50678 -1.56283 2.62748 -1.56271 2.65087 0.55800 2.58012 0.51051 -1.58236 -1.00566 -3.12687 1.08199 0.96167 -1.15954 3.04932 3.13048 1.00927 -1.06506 -0.00043 2.06270 -2.11032 2.10972 -2.11034 -0.00018 -2.06361 -0.00049 2.10968 2.32986 -0.75181 -1.87390 1.32760 0.18322 -2.89846 -2.33082 0.75085 -0.18399 2.89768 1.87296 -1.32855 -3.06533 -0.97829 1.13004 -0.94359 1.14345 -3.03140 1.09436 -3.10178 -0.99346 -1.12895 3.06604 0.97891 3.03167 0.94347 -1.14366 0.99372 -1.09448 3.10158 0.00009 -0.00007 -0.00015 0.00008 0.00003 0.00010 -0.00003 0.00005 0.00008 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00007 0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00007 -0.00009 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00012 0.00009 -0.00001 0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00006 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 0.00002 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00005 -0.00004 -0.00004 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00017 -0.00012 0.00011 0.00014 0.00001 0.00015 0.00015 0.00004 0.00000 0.00004 0.00007 0.00008 0.00003 0.00007 -0.00005 0.00003 0.00007 0.00002 -0.00004 -0.00018 -0.00008 0.00007 0.00008 0.00003 0.00007 0.00004 0.00008 0.00004 -0.00013 0.00011 -0.00021 0.00010 0.00010 -0.00005 0.00002 -0.00009 -0.00006 0.00008 0.00000 -0.00016 0.00010 0.00003 -0.00004 -0.00010 0.00008 -0.00003 0.00006 0.00000 -0.00001 -0.00007 0.00001 0.00005 -0.00002 0.00004 -0.00001 -0.00030 0.00012 -0.00017 0.00008 0.00011 0.00016 -0.00028 -0.00021 0.00014 0.00011 0.00009 0.00014 -0.00022 0.00015 0.00020 -0.00005 -0.00010 0.00003 0.00012 0.00014 -0.00023 -0.00001 0.00005 -0.00012 -0.00002 0.00009 0.00001 -0.00006 -0.00002 0.00009 0.00001 0.00002 -0.00005 0.00011 -0.00001 0.00004 -0.00022 -0.00034 -0.00029 -0.00010 0.00006 -0.00011 0.00004 0.00021 0.00004 0.00040 0.00052 0.00026 0.00009 0.00020 -0.00005 -0.00007 -0.00012 -0.00014 0.00010 0.00005 0.00003 -0.00002 -0.00008 -0.00009 0.00028 0.00027 0.00011 0.00009 0.00009 -0.00008 0.00024 0.00023 0.00007 0.00010 0.00016 0.00013 0.00001 0.00007 0.00004 -0.00003 0.00003 0.00000 -0.00047 -0.00029 -0.00043 -0.00032 -0.00014 -0.00028 -0.00024 -0.00005 -0.00019 -0.00001 -0.00005 -0.00005 0.00005 0.00001 0.00001 0.00008 0.00004 0.00004 -0.00023 -0.00059 -0.00022 -0.00058 0.00010 -0.00026 0.00033 0.00069 -0.00003 0.00033 0.00028 0.00064 0.00006 0.00007 0.00003 0.00007 0.00007 0.00004 0.00001 0.00002 -0.00001 -0.00063 -0.00059 -0.00058 -0.00042 -0.00038 -0.00037 -0.00028 -0.00025 -0.00024 0.00012 -0.00028 -0.00033 0.00036 0.00002 0.00053 -0.00004 0.00001 0.00051 0.00000 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00017 0.00005 -0.00002 -0.00017 0.00000 0.00004 0.00007 0.00025 0.00008 -0.00012 0.00003 -0.00003 -0.00007 -0.00013 0.00002 0.00035 0.00027 -0.00014 0.00006 -0.00016 0.00031 -0.00046 0.00055 -0.00028 0.00007 -0.00020 0.00018 -0.00041 0.00067 -0.00028 0.00004 -0.00024 0.00001 -0.00005 0.00008 0.00016 0.00003 0.00003 -0.00027 0.00009 -0.00004 0.00015 0.00006 -0.00017 0.00001 0.00003 0.00005 0.00002 0.00008 0.00000 -0.00020 0.00006 0.00001 0.00005 -0.00040 0.00019 -0.00057 0.00035 0.00014 0.00032 0.00007 0.00005 -0.00016 -0.00005 -0.00009 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0.00015 0.00009 -0.00053 -0.00047 -0.00053 -0.00064 -0.00058 -0.00064 -0.00018 -0.00013 -0.00019 -0.00003 0.00002 0.00025 -0.00026 -0.00020 0.00002 -0.00001 0.00005 0.00027 -0.00137 -0.00092 -0.00150 -0.00105 -0.00112 -0.00067 0.00152 0.00108 0.00125 0.00081 0.00164 0.00120 -0.00025 -0.00025 -0.00036 -0.00004 -0.00004 -0.00015 0.00056 0.00056 0.00044 -0.00131 -0.00133 -0.00131 -0.00094 -0.00096 -0.00094 -0.00134 -0.00136 -0.00134 2.38681 2.81819 2.81775 2.81269 2.93729 2.97979 2.08255 2.93744 2.98016 2.08256 2.96586 2.08596 2.08394 2.08389 2.08595 2.88740 2.09735 2.08674 2.88750 2.08675 2.09748 2.91953 2.91954 2.11912 2.08762 2.08834 2.08750 2.08749 2.08765 2.08833 1.78872 2.07159 2.07229 1.77882 1.94197 1.93741 1.93569 1.95926 1.90843 1.77884 1.94266 1.93730 1.93535 1.95900 1.90845 1.81664 1.94667 1.92133 1.96306 1.93073 1.88545 1.81641 1.92140 1.94658 1.93087 1.96299 1.88563 1.92121 1.89425 1.94934 1.90821 1.90663 1.88345 1.92106 1.94956 1.89438 1.90661 1.90809 1.88339 1.92230 1.92187 1.94545 1.92053 1.87618 1.87650 2.13776 2.13790 2.00587 1.91841 1.92009 1.96072 1.89598 1.87595 1.89105 1.96086 1.91866 1.91972 1.87597 1.89091 1.89609 0.84969 -1.21439 2.93915 -3.11150 1.10760 -1.02204 -0.85002 1.21398 -2.93913 3.11158 -1.10760 1.02247 3.11180 0.99064 -1.09043 -0.98044 -3.10159 1.10052 -0.50573 -2.62658 1.56388 1.56283 -0.55802 -2.65074 -2.57973 1.58260 -0.51012 1.00739 -1.08040 3.12853 -0.95961 -3.04740 1.16153 -3.12943 1.06596 -1.00829 0.50658 -1.56310 2.62715 -1.56263 2.65087 0.55794 2.58034 0.51066 -1.58228 -1.00619 -3.12734 1.08146 0.96103 -1.16012 3.04867 3.13030 1.00914 -1.06525 -0.00046 2.06272 -2.11007 2.10946 -2.11054 -0.00016 -2.06362 -0.00044 2.10995 2.32850 -0.75274 -1.87540 1.32655 0.18210 -2.89913 -2.32929 0.75193 -0.18274 2.89849 1.87460 -1.32736 -3.06558 -0.97854 1.12968 -0.94363 1.14341 -3.03156 1.09492 -3.10123 -0.99301 -1.13025 3.06471 0.97761 3.03072 0.94250 -1.14460 0.99238 -1.09584 3.10024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000031 0.004487 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.819465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 3 4 9 5 7 13 6 8 14 6 15 16 17 18 10 19 20 10 21 22 11 12 23 24 25 26 27 28 29 1.263 1.4915 1.4914 1.4883 1.5543 1.5765 1.1021 1.5543 1.5767 1.102 1.5695 1.1039 1.1028 1.1028 1.1039 1.528 1.1099 1.1043 1.528 1.1043 1.1099 1.545 1.5449 1.1213 1.1047 1.1051 1.1046 1.1047 1.1048 1.1051 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 10 10 19 4 4 4 10 10 21 2 2 2 11 11 12 1 1 7 9 9 9 24 24 25 9 9 9 27 27 28 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 9 9 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 11 12 23 12 23 23 7 8 8 24 25 26 25 26 26 27 28 29 28 29 29 102.4733 118.6725 118.754 101.9106 111.2694 110.9905 110.9315 112.2312 109.3649 101.9117 111.3167 110.9988 110.9047 112.202 109.3651 104.0891 111.5455 110.0853 112.4742 110.6187 108.0196 104.0747 110.0859 111.5428 110.6267 112.4707 108.031 110.0871 108.537 111.6992 109.3262 109.234 107.9028 110.0766 111.714 108.5449 109.2322 109.3197 107.8987 110.1755 110.0958 111.4873 110.0216 107.4952 107.4953 122.4761 122.4844 114.9462 109.9199 110.0152 112.3469 108.6292 107.4741 108.3503 112.3481 109.9325 109.9921 107.4842 108.3414 108.6382 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 9 9 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 3 3 19 19 20 20 4 4 21 21 22 22 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 13 5 7 13 6 8 14 6 8 14 11 12 23 11 12 23 6 15 16 6 15 16 6 15 16 10 19 20 10 19 20 10 19 20 5 17 18 5 17 18 5 17 18 10 21 22 10 21 22 10 21 22 4 17 18 4 17 18 4 17 18 1 8 1 8 1 8 1 7 1 7 1 7 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 48.7021 -69.5861 168.3772 -178.2582 63.4536 -58.5831 -48.7204 69.5585 -168.3657 178.2878 -63.4334 58.6424 178.2545 56.7317 -62.4808 -56.2343 -177.757 63.0305 -28.9923 -150.5143 89.5856 89.5369 -31.9851 -151.8852 -147.7892 90.6888 -29.2113 57.705 -61.9176 179.2411 -55.0014 -174.6241 66.5346 -179.3206 61.0567 -57.7846 29.0362 -89.5434 150.5436 -89.5366 151.8839 31.9708 147.8298 29.2503 -90.6628 -57.6199 -179.1564 61.9934 55.0997 -66.4369 174.713 179.3634 57.8268 -61.0233 -0.0244 118.184 -120.9125 120.878 -120.9136 -0.0101 -118.2363 -0.0279 120.8756 133.4914 -43.0758 -107.3667 76.0661 10.4978 -166.0694 -133.5461 43.0208 -10.5419 166.0249 107.3127 -76.1204 -175.6305 -56.0518 64.7465 -54.0637 65.5151 -173.6866 62.7021 -177.7192 -56.9209 -64.684 175.671 56.0877 173.7017 54.0567 -65.5267 56.936 -62.709 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155777 0.000000 3.651565 1.466151 0.000000 3.651513 1.466234 2.305886 0.000000 3.989256 2.301198 1.534729 2.426988 0.000000 3.988915 2.301266 2.426838 1.534775 1.532793 0.000000 2.397903 2.504801 1.536596 2.889630 2.531135 3.222795 0.000000 2.397995 2.504818 2.889718 1.536569 3.223216 2.531120 2.597324 0.000000 4.603062 1.451441 2.470950 2.470914 3.679584 3.679600 3.022049 3.021879 0.000000 1.231340 2.924437 2.533575 2.533488 3.027583 3.027255 1.518027 1.518048 3.454557 0.000000 5.593935 2.443734 3.798025 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13249 0.85918 0.97663 0.84134 1.05462 0.97759 1.35650 0.23416 0.30599 0.44100 1.15939 0.83077 0.83286 0.77301 1.01454 1.11770 0.90191 0.15127 0.27116 0.02903 1.17431 0.81404 0.73119 0.56214 0.85400 0.87758 0.88268 0.06483 0.03238 0.10829 1.17431 0.81404 0.73119 0.56244 0.85417 0.87771 0.88221 0.06705 0.03135 0.10936 1.17425 0.81415 0.72514 0.61770 0.91704 0.89807 0.86689 0.20122 0.17126 0.11413 1.17425 0.81415 0.72511 0.61758 0.91700 0.89677 0.86821 0.20016 0.16833 0.11683 1.17421 0.81411 0.72793 0.61934 0.91332 0.90640 0.89066 0.18322 0.16497 0.17452 1.17421 0.81411 0.72795 0.61909 0.91341 0.90655 0.89039 0.18296 0.16502 0.17414 1.17429 0.81416 0.73537 0.50613 0.86802 0.86330 0.89221 0.02405 0.10489 0.00744 1.17464 0.81388 0.79512 0.34570 0.81923 0.70210 0.93475 0.06577 0.12378 0.09385 1.17421 0.81424 0.72593 0.69489 0.90586 0.93162 0.89054 0.20067 0.24514 0.16078 1.17421 0.81424 0.72600 0.69459 0.90554 0.93142 0.89098 0.20040 0.24520 0.16172 0.52452 0.22981 0.52452 0.22979 0.51925 0.26689 0.51935 0.23752 0.51934 0.23763 0.51924 0.26697 0.51302 0.23524 0.51162 0.23344 0.51164 0.23348 0.51305 0.23544 0.52834 0.28137 0.51412 0.26757 0.51156 0.25858 0.51793 0.26045 0.51799 0.26029 0.51421 0.26841 0.51150 0.25790 2.5690 -1.0603 -0.0173 2.7792 -84.3668 -76.1650 -69.8465 9.1596 0.1168 -0.1127 -7.5740 0.6278 6.9462 9.1596 0.1168 -0.1127 17.0367 -5.0494 0.0069 5.9696 -20.2288 -0.3938 -9.6544 -0.1803 -0.0864 0.2184 -1444.3737 -635.6126 -571.2412 48.5717 0.3933 -13.6398 0.4758 -0.6453 0.4584 -366.4915 -320.4101 -201.7865 -0.4302 0.1220 -13.1262 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202017 0.000000 3.612220 1.491513 0.000000 3.612645 1.491357 2.325859 0.000000 3.735174 2.365855 1.554275 2.462896 0.000000 3.735917 2.365808 2.463085 1.554341 1.569505 0.000000 2.449976 2.532945 1.576480 2.911513 2.579108 3.270618 0.000000 2.450115 2.533705 2.912093 1.576685 3.270149 2.578916 2.576675 0.000000 4.927459 1.488289 2.563152 2.564099 3.790834 3.791292 3.140540 3.142702 0.000000 1.262988 2.973511 2.544547 2.544593 2.972251 2.972710 1.528001 1.528049 3.671377 0.000000 5.946559 2.487601 3.885786 3.033916 4.814854 4.382311 4.533769 3.746314 1.545003 4.726523 0.000000 5.952526 2.486279 3.035308 3.885055 4.381076 4.812656 3.751587 4.538643 1.544865 4.732231 2.531406 0.000000 4.498592 2.148660 1.102052 3.315292 2.219554 3.394687 2.202718 3.960563 2.850437 3.494108 4.245883 2.716369 0.000000 4.499149 2.148604 3.315335 1.102023 3.394466 2.219225 3.959905 2.202881 2.852247 3.494159 2.715873 4.243645 4.203529 0.000000 3.348750 3.306683 2.212333 3.241362 1.103857 2.237501 2.649999 3.638092 4.655079 2.940491 5.774913 5.219053 2.787167 4.231975 0.000000 4.822037 2.863903 2.192977 3.204217 1.102778 2.213249 3.487394 4.266927 4.238558 4.060093 5.171700 4.556767 2.406497 3.956543 1.785427 0.000000 4.822902 2.863473 3.204045 2.193021 2.213330 1.102750 4.267064 3.487288 4.238743 4.060495 4.560161 5.166385 3.956313 2.406195 2.975131 2.346320 0.000000 3.350146 3.306707 3.241740 2.212357 2.237456 1.103856 3.639146 2.649455 4.655755 2.941342 5.218573 5.774142 4.232427 2.786633 2.413380 2.974827 1.785533 0.000000 3.085614 2.786563 2.197634 3.410066 3.525582 4.125514 1.109865 2.961107 2.823680 2.165427 4.258154 3.283968 2.528877 4.322486 3.725733 4.334861 5.064642 4.576062 0.000000 2.577257 3.495161 2.234268 3.865620 2.902703 3.891408 1.104254 3.499041 4.154788 2.160057 5.596849 4.532241 2.553361 4.950160 2.581312 3.715094 4.882959 4.122254 1.790158 0.000000 2.577486 3.495801 3.865692 2.234639 3.890068 2.901838 3.498940 1.104255 4.157498 2.160077 4.527561 5.601320 4.950330 2.554026 4.120064 4.881870 3.714555 2.579699 3.964704 4.278210 0.000000 3.085383 2.788287 3.411692 2.197972 4.125867 3.525687 2.961509 1.109938 2.827394 2.165439 3.276665 4.266031 4.324350 2.528989 4.575747 5.065508 4.334944 3.725207 2.925267 3.964885 1.790171 0.000000 4.446380 2.166779 2.894096 2.899397 4.232719 4.235302 2.863833 2.871230 1.121315 3.264866 2.164720 2.164600 3.277655 3.286377 4.912090 4.880419 4.883373 4.915643 2.266440 3.884190 3.893439 2.277865 0.000000 6.694622 3.442608 4.724760 4.077591 5.803756 5.462518 5.226046 4.584071 2.184158 5.493807 1.104742 2.723991 4.948296 3.767330 6.735941 6.149504 5.662484 6.281932 4.742777 6.265383 5.366527 3.918083 2.510865 0.000000 6.582956 2.710410 4.128980 3.291628 4.831784 4.376276 5.091618 4.364721 2.185624 5.354701 1.105069 2.819358 4.393843 2.842114 5.883542 4.968916 4.291360 5.307278 4.969831 6.106807 5.087099 4.111473 3.090313 1.794880 0.000000 5.659593 2.814170 4.236831 2.785088 4.981866 4.235573 4.702871 3.291309 2.214736 4.530777 1.104637 3.509739 4.828205 2.211250 5.879647 5.476254 4.438676 4.898342 4.521325 5.803681 3.866120 2.763581 2.508882 1.781447 1.791652 0.000000 5.670511 2.812111 2.784942 4.237434 4.231952 4.979203 3.300512 4.711932 2.214649 4.541150 3.509813 1.104665 2.206376 4.827442 4.897485 4.430228 5.469255 5.879643 2.778134 3.873859 5.812383 4.534628 2.508884 3.729834 3.855066 4.384233 0.000000 6.699937 3.441785 4.077895 4.724989 5.461229 5.802459 4.587264 5.231313 2.184213 5.498741 2.724102 1.104764 3.766072 4.947811 6.281839 5.659398 6.145666 6.735938 3.922599 5.368756 6.270910 4.751132 2.510987 2.449211 3.119395 3.729855 1.781602 0.000000 6.588251 2.708668 3.296381 4.124748 4.376570 4.827146 4.372418 5.092969 2.185203 5.359622 2.819081 1.105066 2.850317 4.385916 5.309978 4.290203 4.959969 5.879898 4.121115 5.095988 6.106688 4.973461 3.090004 3.119261 2.657347 3.854746 1.791571 1.794997 0.000000 1.4416338 0.7168623 0.7061484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5507 LenP2D= 19398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.34D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.209973603641 -520.319539828100 -0.109566224459 -520.443046730941 -0.123506902841 -519.826885537052 0.616161193889 -520.443643486354 -0.616757949302 -520.513754917279 -0.070111430925 -520.513975061130 -0.000220143851 -520.514026105475 -0.000051044344 -520.514028422778 -0.000002317303 -520.514212822784 -0.000184400006 -520.514213500205 -0.000000677421 -520.514213475911 0.000000024294 -520.514213514643 -0.000000038732 -520.514213518457 -0.000000003814 -520.514213518762 -0.000000000305 -520.514213518795 -0.000000000033 -520.514213518802 -0.000000000006 -520.514213519 17 5.186818373407e+02 -2.782713853510e+03 9.578449596922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01070388e+00 -4.17173388e-01 -6.82560932e-03 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 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 -0.040742629 0.018027902 0.000265714 0.011245121 0.003263671 -0.001288294 -0.005683955 -0.014638737 0.009089226 -0.005580896 -0.014373418 -0.009280548 -0.006924029 -0.009837102 0.008763741 -0.006938437 -0.009691904 -0.009322513 -0.004241720 -0.005789764 0.000289275 -0.004183767 -0.005737969 -0.000465097 0.017896282 0.000664268 0.000941628 0.028210665 -0.003882495 -0.000083324 0.006649859 0.002771479 -0.003780534 0.008298457 0.004321807 0.004340772 0.006531260 0.002922041 0.002452926 0.006514575 0.002961845 -0.002401271 -0.004921936 0.000711266 0.004711621 0.001811502 -0.001843014 0.004054931 0.001794433 -0.001718874 -0.004111600 -0.004883033 0.000853069 -0.004683006 0.004292077 0.007208175 0.003171106 -0.003750170 0.002729787 0.005234262 -0.003789505 0.002923213 -0.005151862 0.004278771 0.007296626 -0.002966436 -0.007626177 0.013281059 0.000377866 0.003731337 0.005004845 0.001229373 0.001158781 -0.006154465 0.000355312 -0.003909600 0.000100057 -0.005689852 -0.003942990 -0.000252437 0.005599750 0.003901247 0.005014032 -0.000805134 0.000804474 -0.006134963 -0.000848031 0.040742629 0.008049322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.526153976060 -520.526184962677 -0.000030986617 -520.526184443056 0.000000519621 -520.526185501085 -0.000001058029 -520.526185542995 -0.000000041910 -520.526185562463 -0.000000019468 -520.526185563683 -0.000000001220 -520.526185563740 -0.000000000057 -520.526185563746 -0.000000000005 -520.526185564 9 5.178377011833e+02 -2.756564592456e+03 9.453362475333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -18.745736 -13.993015 -9.981227 -9.936997 -9.935448 -9.935439 -9.900949 -9.900918 -9.895393 -9.895328 -9.889081 -9.888961 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13255 0.85913 0.97903 0.85292 1.05740 0.95159 1.35472 0.21941 0.34962 0.44752 1.15944 0.83082 0.83053 0.77642 0.99458 1.11503 0.89414 0.16434 0.28958 0.04275 1.17441 0.81404 0.73239 0.58619 0.83941 0.86187 0.87099 0.07784 0.04967 0.11436 1.17441 0.81404 0.73238 0.58628 0.83942 0.86232 0.87051 0.07800 0.04889 0.11536 1.17430 0.81419 0.72441 0.63905 0.91459 0.88844 0.85328 0.17348 0.16346 0.11791 1.17430 0.81419 0.72440 0.63902 0.91457 0.88677 0.85493 0.17329 0.16053 0.12081 1.17428 0.81413 0.72550 0.64688 0.90423 0.88680 0.88791 0.16848 0.16461 0.17196 1.17428 0.81413 0.72550 0.64695 0.90422 0.88679 0.88779 0.16834 0.16427 0.17230 1.17439 0.81419 0.73426 0.53017 0.84439 0.84949 0.88359 0.03719 0.11417 0.01189 1.17469 0.81386 0.79351 0.35806 0.85278 0.65434 0.92385 0.03316 0.16108 0.05578 1.17425 0.81427 0.72496 0.70203 0.89783 0.92699 0.88264 0.19638 0.23650 0.15947 1.17425 0.81427 0.72499 0.70177 0.89749 0.92671 0.88321 0.19584 0.23544 0.16074 0.52108 0.24101 0.52109 0.24084 0.51395 0.27236 0.51618 0.25112 0.51619 0.25109 0.51396 0.27239 0.50802 0.26807 0.50879 0.24334 0.50878 0.24337 0.50799 0.26805 0.51668 0.30589 0.51017 0.27582 0.50789 0.26621 0.51340 0.26898 0.51340 0.26915 0.51017 0.27608 0.50787 0.26615 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 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 -0.203907 -0.097636 -0.121176 -0.121617 -0.463099 -0.462811 -0.544770 -0.544560 0.006263 0.178887 -0.715326 -0.714721 0.237908 0.238062 0.213691 0.232706 0.232725 0.213655 0.223909 0.247871 0.247844 0.223962 0.177430 0.214011 0.225902 0.217621 0.217453 0.213750 0.225975 0.00000 1.36008256e+00 -1.88778391e-01 -4.17638817e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4570 -0.4798 -0.0106 3.4901 -87.5555 -73.6784 -69.8874 7.2420 0.1287 -0.0687 -10.5151 3.3620 7.1530 7.2420 0.1287 -0.0687 43.8602 5.7227 -0.0002 1.2749 -13.0766 -0.3028 -7.3993 1.5298 0.0017 0.1640 -1661.4253 -582.8991 -573.5248 23.9528 0.3114 -49.0321 0.3462 -1.1336 0.0980 -361.4065 -346.2423 -195.1339 -0.1388 -0.1869 -20.3319 0 -520.5261856 6.405E-9 5.423E-5 -7.8176937,2.4995913,5.3181024,5.384255,0.0956915,-0.0510483 C01 [X(C10H17N1O1)] 1.3600826 -0.1887784 -0.0041764 @ -0.000090172 0.000013726 -0.000007296 -0.000218434 -0.000030639 -0.000055603 0.000172934 -0.000132484 -0.000073540 0.000195963 -0.000100030 0.000068133 -0.000056788 -0.000027794 -0.000033037 -0.000037341 -0.000040061 0.000049436 -0.000080919 0.000032601 -0.000046907 -0.000046987 0.000041286 0.000056031 0.000139851 0.000112474 0.000003195 0.000070727 -0.000005250 0.000000224 -0.000042949 -0.000019535 0.000003816 0.000047522 0.000024598 0.000053443 -0.000032496 0.000036323 -0.000012649 0.000034821 0.000063950 -0.000001099 -0.000000077 0.000013119 -0.000008406 -0.000006614 0.000008457 -0.000007244 -0.000005965 0.000000513 0.000009597 0.000010385 0.000016034 0.000002545 0.000013560 0.000019521 -0.000003647 -0.000008508 0.000014608 -0.000005500 0.000003505 0.000008166 -0.000006668 0.000022171 0.000020087 0.000005253 -0.000050149 0.000002389 -0.000023366 -0.000010879 -0.000010805 0.000024996 0.000001615 -0.000017261 0.000010236 -0.000022754 -0.000016187 0.000003981 0.000013438 0.000007304 -0.000016512 -0.000013751 -0.000017541 0.000001303 -0.000001709 -0.000017570 0.000009286 150.11309999999997 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000103009 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2039.inp" -scrdir="/scratch/" chk=000103009-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 000103009 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 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 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 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 (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| 0.000370 0.000085 0.049571 0.011679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.451543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.8643967543 154 356 154 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 29 29 29 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.202017 0.000000 3.612220 1.491513 0.000000 3.612646 1.491358 2.325860 0.000000 3.735174 2.365856 1.554276 2.462896 0.000000 3.735918 2.365808 2.463086 1.554341 1.569505 0.000000 2.449976 2.532945 1.576480 2.911514 2.579109 3.270619 0.000000 2.450116 2.533705 2.912093 1.576686 3.270149 2.578917 2.576675 0.000000 4.927460 1.488289 2.563152 2.564099 3.790835 3.791292 3.140540 3.142702 0.000000 1.262988 2.973511 2.544547 2.544593 2.972251 2.972710 1.528001 1.528049 3.671377 0.000000 5.946560 2.487601 3.885787 3.033916 4.814854 4.382312 4.533769 3.746314 1.545003 4.726523 0.000000 5.952526 2.486279 3.035308 3.885056 4.381076 4.812657 3.751587 4.538643 1.544865 4.732232 2.531407 0.000000 4.498592 2.148659 1.102051 3.315292 2.219554 3.394687 2.202718 3.960562 2.850437 3.494108 4.245882 2.716369 0.000000 4.499150 2.148604 3.315336 1.102023 3.394466 2.219226 3.959906 2.202881 2.852246 3.494159 2.715873 4.243646 4.203529 0.000000 3.348750 3.306684 2.212334 3.241363 1.103858 2.237502 2.649999 3.638093 4.655080 2.940490 5.774914 5.219054 2.787167 4.231976 0.000000 4.822036 2.863903 2.192976 3.204216 1.102777 2.213249 3.487394 4.266926 4.238559 4.060092 5.171700 4.556767 2.406496 3.956544 1.785427 0.000000 4.822902 2.863473 3.204045 2.193020 2.213329 1.102750 4.267064 3.487287 4.238743 4.060495 4.560160 5.166385 3.956313 2.406195 2.975132 2.346321 0.000000 3.350146 3.306707 3.241740 2.212357 2.237456 1.103856 3.639145 2.649455 4.655755 2.941341 5.218573 5.774142 4.232426 2.786633 2.413380 2.974827 1.785533 0.000000 3.085614 2.786563 2.197634 3.410067 3.525582 4.125514 1.109865 2.961107 2.823681 2.165428 4.258154 3.283969 2.528877 4.322486 3.725733 4.334861 5.064642 4.576062 0.000000 2.577257 3.495161 2.234268 3.865621 2.902704 3.891408 1.104254 3.499041 4.154789 2.160057 5.596850 4.532241 2.553361 4.950160 2.581311 3.715093 4.882959 4.122253 1.790159 0.000000 2.577486 3.495801 3.865692 2.234639 3.890068 2.901838 3.498940 1.104254 4.157497 2.160077 4.527561 5.601320 4.950330 2.554026 4.120064 4.881869 3.714555 2.579699 3.964704 4.278210 0.000000 3.085383 2.788288 3.411693 2.197973 4.125867 3.525688 2.961510 1.109938 2.827394 2.165440 3.276666 4.266032 4.324350 2.528989 4.575748 5.065509 4.334944 3.725206 2.925268 3.964886 1.790171 0.000000 4.446380 2.166779 2.894097 2.899397 4.232720 4.235303 2.863833 2.871230 1.121315 3.264866 2.164720 2.164601 3.277655 3.286377 4.912091 4.880419 4.883373 4.915643 2.266440 3.884191 3.893439 2.277866 0.000000 6.694622 3.442608 4.724760 4.077591 5.803756 5.462518 5.226045 4.584071 2.184157 5.493807 1.104742 2.723991 4.948295 3.767330 6.735942 6.149504 5.662484 6.281932 4.742777 6.265383 5.366527 3.918084 2.510865 0.000000 6.582956 2.710410 4.128980 3.291627 4.831784 4.376275 5.091618 4.364721 2.185624 5.354701 1.105069 2.819359 4.393843 2.842113 5.883542 4.968916 4.291360 5.307277 4.969831 6.106807 5.087098 4.111474 3.090314 1.794880 0.000000 5.659594 2.814170 4.236831 2.785088 4.981866 4.235572 4.702871 3.291309 2.214735 4.530778 1.104637 3.509740 4.828204 2.211249 5.879647 5.476253 4.438675 4.898342 4.521325 5.803681 3.866120 2.763582 2.508881 1.781447 1.791652 0.000000 5.670512 2.812110 2.784942 4.237435 4.231952 4.979203 3.300512 4.711932 2.214650 4.541150 3.509813 1.104665 2.206377 4.827442 4.897485 4.430228 5.469256 5.879643 2.778134 3.873860 5.812382 4.534628 2.508884 3.729834 3.855066 4.384233 0.000000 6.699937 3.441785 4.077895 4.724989 5.461229 5.802459 4.587264 5.231313 2.184213 5.498742 2.724101 1.104763 3.766072 4.947811 6.281839 5.659397 6.145665 6.735937 3.922599 5.368756 6.270910 4.751132 2.510987 2.449211 3.119395 3.729855 1.781601 0.000000 6.588252 2.708668 3.296382 4.124749 4.376570 4.827147 4.372419 5.092969 2.185203 5.359622 2.819081 1.105066 2.850318 4.385916 5.309979 4.290203 4.959969 5.879898 4.121115 5.095988 6.106688 4.973461 3.090004 3.119260 2.657347 3.854746 1.791572 1.794996 0.000000 C10H17NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,5,6,7,8,9,3,4,10,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s2;s1s7s8;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4416335 0.7168621 0.7061483 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= 5671 NPrTT= 28269 LenC2= 5507 LenP2D= 19398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.34D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.242266452446 -520.342538694594 -0.100272242148 -520.434922422439 -0.092383727845 -519.785602787131 0.649319635308 -520.455703333422 -0.670100546291 -520.525400885714 -0.069697552292 -520.525750213507 -0.000349327794 -520.525931771560 -0.000181558052 -520.525943272171 -0.000011500611 -520.526199033994 -0.000255761823 -520.526199505131 -0.000000471137 -520.526199299444 0.000000205687 -520.526199740855 -0.000000441411 -520.526199758900 -0.000000018045 -520.526199759293 -0.000000000393 -520.526199759417 -0.000000000124 -520.526199759400 0.000000000016 -520.526199759 17 5.178375278517e+02 -2.756564270928e+03 9.453361465629e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098367. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 1.83D+02 8.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 6.75D+01 2.34D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 8.03D-02 2.79D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 2.90D-05 7.11D-04. 43 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 1.84D-09 4.09D-06. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 1.05D-13 3.90D-08. 1 vectors produced by pass 6 Test12= 5.52D-15 1.11D-09 XBig12= 1.41D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.866 1.939 100.754 0.592 -1.489 105.088 224.939 17.301 169.760 5.315 -0.671 171.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1410.200S 2017-07-30T07:54:15.000+02:00 -18.74574 -13.99299 -9.98123 -9.93701 -9.93545 -9.93543 -9.90095 -9.90091 -9.89540 -9.89534 -9.88909 -9.88897 -0.93941 -0.86187 -0.73961 -0.69794 -0.68557 -0.66965 -0.62267 -0.59344 -0.55219 -0.51778 -0.51445 -0.46849 -0.44189 -0.43200 -0.41488 -0.39617 -0.39161 -0.39004 -0.36967 -0.36023 -0.35872 -0.35267 -0.34153 -0.33636 -0.31982 -0.31055 -0.30905 -0.29768 -0.29765 -0.28908 -0.28744 -0.27733 -0.18936 -0.17215 -0.05821 0.06855 0.08383 0.08424 0.08943 0.09811 0.10298 0.10667 0.12681 0.12757 0.12814 0.12880 0.13727 0.14439 0.14618 0.15855 0.16303 0.16984 0.18061 0.18379 0.18705 0.19716 0.20492 0.21888 0.22540 0.23182 0.23393 0.24939 0.25380 0.27545 0.27631 0.27722 0.28241 0.30248 0.30837 0.32283 0.33621 0.33699 0.35019 0.35209 0.36231 0.38050 0.38602 0.38885 0.40472 0.42298 0.43114 0.44108 0.44927 0.45117 0.47105 0.47949 0.49453 0.50804 0.52672 0.54302 0.55017 0.59333 0.62436 0.67822 0.70424 0.71310 0.74101 0.76230 0.82038 0.86260 0.87973 0.90631 0.92886 0.93798 0.93849 0.98371 0.98580 1.01884 1.02215 1.03585 1.05498 1.05774 1.06579 1.09885 1.10755 1.12755 1.13534 1.14002 1.15930 1.18392 1.24848 1.25054 1.25277 1.29540 1.31473 1.38598 1.38788 1.54078 1.58095 1.69786 22.40632 22.50214 22.57803 22.58437 22.60838 22.64435 22.64879 22.66281 22.66409 22.69699 31.54563 41.55364 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 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 -0.203912 -0.097410 -0.121507 -0.122133 -0.463158 -0.462666 -0.544261 -0.544320 0.006003 0.178751 -0.715455 -0.714659 0.237989 0.238149 0.213725 0.232747 0.232732 0.213664 0.223805 0.247832 0.247834 0.223947 0.177447 0.214050 0.225953 0.217653 0.217462 0.213749 0.225988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.203912 -0.097410 0.116482 0.116017 -0.016686 -0.016270 -0.072624 -0.072539 0.183450 0.178751 -0.057799 -0.057460 0.00000 1.33590514e+00 3.04321613e-01 9.44461422e-02 1.29865904e+02 1.93873335e+00 1.00754484e+02 5.91833933e-01 -1.48852195e+00 1.05087687e+02 -13.0983 -0.0005 -0.0005 -0.0003 5.5118 17.1832 50.2852 66.7010 119.5984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.5950 66.5481 119.5508 134.5671 175.1930 222.9643 233.0188 311.4672 311.8710 361.8109 396.1788 412.6222 453.8842 463.8478 483.4995 508.3059 576.0351 678.1154 730.2957 745.3115 791.9452 811.8370 840.8839 858.4741 876.1756 907.2805 916.0355 941.0729 949.8826 975.2116 1008.0818 1008.6319 1033.9729 1064.2716 1084.3670 1141.9849 1147.1927 1151.8441 1155.5732 1171.8172 1191.2020 1196.6122 1224.5010 1228.6102 1241.0236 1264.7495 1266.5486 1299.6659 1321.8261 1324.2314 1326.9936 1335.0149 1347.8895 1375.4782 1392.2843 1432.1734 1443.0861 1462.0170 1465.4529 1472.9706 1477.2170 1483.2019 1494.5651 1619.1777 2830.7659 2969.0949 2972.6583 2982.2145 2985.2425 3014.4209 3027.2336 3052.0433 3058.4857 3064.6433 3068.1361 3071.3149 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1.3801 1.3178 1.3391 1.3244 1.3695 1.3346 1.3602 1.4195 1.3794 14.1625 5.1003 5.5267 5.5411 5.4238 5.4387 5.6702 5.7387 5.9767 6.0227 6.0598 6.0703 6.1346 6.1334 6.1490 6.1674 6.1897 6.2334 0.0620 4.4731 0.8419 1.1869 0.0593 0.3058 0.2007 0.9125 1.0963 3.2511 1.6483 0.5190 1.5331 5.8866 0.3329 10.6801 0.0129 27.3805 3.9885 8.7852 3.3870 1.8339 0.8357 0.1314 7.6169 20.8283 3.1812 20.9074 0.1719 0.0137 10.8771 10.1989 23.1054 0.0249 3.4965 8.5019 16.6982 0.0135 8.9217 47.5117 50.4581 2.7214 36.9692 1.1553 4.3365 59.0525 0.2281 0.9532 14.7998 3.1286 36.6327 30.0580 2.0783 23.4471 20.6602 17.8380 23.8688 8.2927 4.8031 1.6741 6.2885 11.1338 17.0315 210.6858 74.6383 7.8128 29.1474 29.3012 18.0786 19.5191 49.1200 33.3854 23.4548 38.0754 10.0390 0.1561 40.6842 54.0392 1.9412 51.2955 49.6973 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 -0.03 0.09 0.00 0.02 -0.05 -0.03 -0.01 -0.04 0.03 0.04 -0.02 -0.02 0.00 -0.05 0.01 0.03 -0.04 -0.03 -0.03 0.01 0.04 0.02 0.03 0.00 0.02 -0.07 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