Gaussian 09 GINC-KIMIK2032 CBGUSER 000139926 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3500.inp" -scrdir="/scratch/" chk=000139926.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 000139926 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 2 6 3 4 5 13 14 15 16 17 18 19 20 21 7 8 10 22 11 23 10 11 12 24 25 26 27 28 1.4282 1.3675 1.5279 1.5272 1.5279 1.0957 1.0967 1.0948 1.096 1.0962 1.0948 1.0949 1.0966 1.0957 1.3917 1.3917 1.3948 1.086 1.3949 1.086 1.3948 1.3949 1.4911 1.0868 1.0867 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 3 4 5 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 26 27 28 27 28 28 116.5491 108.5564 107.5285 108.5642 110.6021 110.8975 110.585 111.4795 110.3414 113.1283 107.4403 108.1012 106.049 110.7846 110.7737 111.8018 106.388 108.4508 108.45 113.1041 110.3688 111.4687 106.0696 108.0583 107.4735 119.7475 119.7921 120.4604 119.7723 121.0389 119.1724 119.7632 121.043 119.1769 120.006 120.0016 119.9924 120.0006 119.3118 120.6862 119.9976 119.3109 120.6901 111.1551 110.0801 111.1519 108.6897 106.9784 108.6833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 8 8 1 1 7 7 6 6 22 22 6 6 23 23 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 3 4 5 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 26 27 28 26 27 28 60.0036 179.6914 -60.6369 90.0077 -90.0271 51.3596 170.6597 -70.7226 -66.3891 52.9111 171.5287 170.5454 -70.1545 48.4632 58.9096 -58.9135 -179.9976 177.2864 59.4633 -61.6209 -59.467 -177.2901 61.6258 70.7814 -170.5718 -51.2189 -48.3997 70.2471 -170.4 -171.4751 -52.8283 66.5246 179.9908 1.4778 0.0258 -178.4871 -179.9838 -1.491 -0.0189 178.4739 -0.0209 -179.5838 178.5199 -1.043 0.007 179.5766 -178.514 1.0556 0.0092 179.5659 -179.9807 -0.4239 -0.0022 -179.5658 179.9876 0.424 -30.4494 90.0345 -149.4917 149.5608 -89.9553 30.5185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5184 LenP2D= 17908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.47D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00405 0.00424 0.00884 0.01318 0.01638 0.02121 0.02151 0.02157 0.02160 0.02165 0.02175 0.02180 0.02216 0.02261 0.03872 0.05550 0.05553 0.05639 0.05687 0.05697 0.05725 0.06403 0.07005 0.07165 0.07272 0.15042 0.15662 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16025 0.16045 0.16082 0.16363 0.16878 0.20740 0.22000 0.22964 0.24179 0.24900 0.24987 0.27505 0.29619 0.30432 0.33126 0.33481 0.34058 0.34108 0.34122 0.34148 0.34164 0.34205 0.34206 0.34233 0.34260 0.34281 0.34492 0.35137 0.35157 0.35188 0.35277 0.35856 0.42224 0.43003 0.46346 0.46487 0.46817 0.46943 0.55239 RFO step: Lambda=-1.09787585D-06. 1 2 3 0.00132709 0.00000119 0.00000000 0.00000074 0.00000020 0.00000020 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 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 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 2.86832 2.67774 2.91665 2.90554 2.91668 2.08690 2.08892 2.08675 2.08554 2.08553 2.08788 2.08676 2.08893 2.08690 2.67591 2.67594 2.66838 2.06931 2.66835 2.06930 2.68188 2.68188 2.87151 2.07341 2.07341 2.08706 2.09327 2.08707 2.07823 1.92029 1.78306 1.92003 1.94688 1.94081 1.94684 1.92851 1.91836 1.94167 1.89131 1.89669 1.88605 1.92344 1.92353 1.92942 1.88801 1.89932 1.89935 1.94157 1.91847 1.92844 1.88601 1.89675 1.89135 2.09736 2.09719 2.08444 2.09441 2.07842 2.11018 2.09446 2.07831 2.11025 2.05775 2.11252 2.11249 2.11765 2.08233 2.08319 2.11761 2.08235 2.08320 1.94676 1.93955 1.94674 1.87132 1.88452 1.87131 1.07137 3.14103 -1.07265 1.61933 -1.62111 0.99323 3.07973 -1.11516 -0.97276 1.11374 -3.08116 3.12498 -1.07171 1.01658 1.04072 -1.04178 3.14101 3.09143 1.00893 -1.09146 -1.00967 -3.09217 1.09062 1.11517 -3.07976 -0.99319 -1.01673 1.07152 -3.12509 3.08099 -1.11394 0.97263 3.05400 -0.06804 0.01053 -3.11151 -3.05399 0.06811 -0.01051 3.11159 -0.00397 -3.13882 3.11770 -0.01715 0.00393 3.13879 -3.11781 0.01705 -0.00262 3.13223 -3.11313 0.02172 0.00264 -3.13222 3.11315 -0.02171 -0.53171 1.55545 -2.64060 2.64194 -1.55408 0.53305 0.00053 -0.00025 -0.00013 -0.00007 -0.00012 -0.00004 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00004 0.00002 0.00000 0.00006 -0.00002 0.00006 -0.00001 -0.00004 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00005 0.00005 -0.00004 -0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00006 0.00005 0.00003 -0.00007 -0.00004 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00183 -0.00004 -0.00050 -0.00055 -0.00054 -0.00008 0.00015 0.00000 -0.00001 -0.00002 0.00009 0.00001 0.00014 -0.00008 -0.00004 -0.00001 0.00011 0.00001 0.00011 0.00000 0.00002 0.00002 0.00007 -0.00007 -0.00007 -0.00001 -0.00002 -0.00001 0.00066 -0.00007 -0.00060 -0.00016 0.00026 0.00024 0.00025 0.00048 0.00028 -0.00009 0.00007 -0.00012 -0.00064 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00009 0.00024 0.00052 -0.00061 -0.00016 0.00008 -0.00012 0.00002 0.00012 -0.00003 0.00010 -0.00007 -0.00003 0.00011 -0.00009 0.00018 -0.00009 -0.00010 -0.00012 0.00004 0.00008 -0.00013 0.00004 0.00009 0.00016 -0.00006 0.00016 0.00001 -0.00029 0.00001 0.00047 0.00041 0.00031 -0.00022 0.00003 -0.00075 -0.00018 -0.00086 -0.00012 0.00044 -0.00023 -0.00083 -0.00026 -0.00094 0.00001 0.00001 0.00001 -0.00029 -0.00029 -0.00029 0.00041 0.00042 0.00041 0.00064 -0.00003 0.00055 0.00067 0.00000 0.00058 -0.00004 -0.00071 -0.00013 0.00006 0.00029 -0.00019 0.00004 -0.00005 -0.00041 0.00019 -0.00017 0.00027 -0.00005 0.00003 -0.00029 -0.00026 0.00000 0.00010 0.00036 -0.00033 -0.00001 -0.00026 0.00006 0.00033 0.00006 0.00025 -0.00001 -0.00010 -0.00002 0.00005 -0.00003 0.00005 0.00012 0.00139 -0.00032 -0.00032 0.00015 -0.00026 -0.00009 0.00000 0.00015 -0.00002 -0.00002 -0.00006 0.00013 0.00001 -0.00010 0.00009 0.00002 0.00009 -0.00006 0.00009 -0.00003 -0.00010 -0.00009 0.00009 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00074 -0.00110 0.00030 -0.00055 0.00055 0.00019 0.00056 -0.00006 0.00007 0.00041 -0.00024 -0.00006 -0.00014 0.00025 0.00023 0.00012 -0.00026 -0.00017 -0.00019 0.00047 0.00009 -0.00005 -0.00019 -0.00005 -0.00030 0.00030 0.00006 -0.00029 0.00017 -0.00001 -0.00016 0.00015 -0.00002 -0.00013 -0.00004 0.00003 0.00002 -0.00001 0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00008 0.00014 -0.00009 0.00006 -0.00008 0.00006 -0.00059 -0.00029 0.00027 0.00071 0.00144 -0.00041 -0.00070 -0.00056 -0.00044 -0.00073 -0.00059 -0.00172 -0.00202 -0.00188 0.00024 0.00027 0.00027 -0.00062 -0.00060 -0.00059 0.00046 0.00049 0.00049 0.00029 0.00041 0.00007 0.00193 0.00205 0.00170 0.00064 0.00076 0.00042 0.00085 0.00080 0.00011 0.00005 -0.00088 -0.00060 -0.00012 0.00015 -0.00031 0.00016 -0.00026 0.00022 0.00033 -0.00003 0.00006 -0.00031 0.00051 0.00004 0.00020 -0.00027 -0.00052 -0.00015 -0.00021 0.00016 0.00009 0.00020 0.00030 -0.00023 -0.00012 -0.00001 0.00322 -0.00036 -0.00082 -0.00040 -0.00079 -0.00018 0.00015 0.00015 -0.00004 -0.00003 0.00004 0.00013 0.00015 -0.00018 0.00005 0.00001 0.00021 -0.00006 0.00020 -0.00004 -0.00008 -0.00007 0.00016 -0.00007 -0.00008 0.00001 -0.00004 0.00001 -0.00008 -0.00116 -0.00030 -0.00070 0.00081 0.00043 0.00081 0.00042 0.00035 0.00032 -0.00018 -0.00018 -0.00077 0.00023 0.00023 0.00016 -0.00026 -0.00017 -0.00020 0.00038 0.00033 0.00047 -0.00081 -0.00021 -0.00022 0.00018 0.00008 -0.00017 0.00014 0.00008 -0.00023 0.00012 0.00009 -0.00022 0.00014 -0.00006 -0.00008 -0.00013 0.00009 0.00004 -0.00010 0.00007 0.00004 0.00008 0.00008 0.00007 0.00007 -0.00037 0.00007 -0.00013 0.00012 0.00058 0.00049 0.00147 -0.00115 -0.00088 -0.00142 -0.00056 -0.00029 -0.00082 -0.00255 -0.00228 -0.00282 0.00025 0.00028 0.00028 -0.00092 -0.00089 -0.00088 0.00087 0.00091 0.00091 0.00092 0.00038 0.00061 0.00259 0.00205 0.00228 0.00060 0.00006 0.00029 0.00091 0.00109 -0.00008 0.00010 -0.00093 -0.00101 0.00007 -0.00002 -0.00004 0.00011 -0.00023 -0.00007 0.00007 -0.00003 0.00016 0.00005 0.00018 0.00003 -0.00005 -0.00021 -0.00019 -0.00009 0.00004 0.00015 -0.00001 0.00018 0.00036 -0.00026 -0.00007 0.00011 2.87154 2.67739 2.91583 2.90515 2.91589 2.08672 2.08907 2.08691 2.08550 2.08550 2.08792 2.08689 2.08908 2.08672 2.67596 2.67595 2.66859 2.06925 2.66856 2.06926 2.68180 2.68181 2.87166 2.07334 2.07333 2.08706 2.09323 2.08707 2.07815 1.91912 1.78275 1.91932 1.94769 1.94124 1.94765 1.92893 1.91871 1.94199 1.89113 1.89650 1.88527 1.92367 1.92376 1.92957 1.88775 1.89914 1.89914 1.94195 1.91880 1.92891 1.88521 1.89654 1.89112 2.09754 2.09727 2.08427 2.09455 2.07850 2.10995 2.09458 2.07841 2.11003 2.05789 2.11247 2.11241 2.11752 2.08242 2.08322 2.11751 2.08242 2.08324 1.94684 1.93963 1.94681 1.87139 1.88415 1.87137 1.07124 3.14116 -1.07207 1.61982 -1.61964 0.99208 3.07885 -1.11658 -0.97332 1.11345 -3.08198 3.12243 -1.07399 1.01376 1.04096 -1.04150 3.14129 3.09051 1.00805 -1.09235 -1.00880 -3.09126 1.09153 1.11609 -3.07938 -0.99258 -1.01414 1.07357 -3.12281 3.08159 -1.11389 0.97292 3.05491 -0.06695 0.01045 -3.11141 -3.05492 0.06710 -0.01044 3.11158 -0.00401 -3.13871 3.11748 -0.01722 0.00400 3.13875 -3.11765 0.01710 -0.00244 3.13226 -3.11318 0.02152 0.00244 -3.13230 3.11319 -0.02156 -0.53173 1.55563 -2.64025 2.64168 -1.55415 0.53316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000533 0.000058 0.005518 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554129e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 2 6 3 4 5 13 14 15 16 17 18 19 20 21 7 8 10 22 11 23 10 11 12 24 25 26 27 28 1.5179 1.417 1.5434 1.5375 1.5434 1.1043 1.1054 1.1043 1.1036 1.1036 1.1049 1.1043 1.1054 1.1043 1.416 1.416 1.412 1.095 1.412 1.095 1.4192 1.4192 1.5195 1.0972 1.0972 1.1044 1.1077 1.1044 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 1 1 1 3 3 4 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 26 26 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 3 4 5 4 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 26 27 28 27 28 28 119.0738 110.0244 102.1617 110.0095 111.5482 111.2001 111.5459 110.4953 109.9137 111.2497 108.3639 108.6721 108.0625 110.2048 110.2103 110.5474 108.1748 108.8229 108.8245 111.2436 109.9201 110.4914 108.0606 108.6756 108.3663 120.1701 120.16 119.4296 120.001 119.0848 120.9045 120.0034 119.0785 120.9085 117.9003 121.0387 121.0366 121.3325 119.3085 119.3579 121.3302 119.31 119.3586 111.5411 111.128 111.54 107.2189 107.975 107.218 -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 = -0.0001|-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 = -0.0001|-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 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 6 6 6 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 8 8 1 1 7 7 6 6 22 22 6 6 23 23 11 11 12 12 10 10 12 12 10 10 10 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 3 4 5 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 26 27 28 26 27 61.3847 179.9679 -61.4583 92.7807 -92.8827 56.9082 176.4556 -63.8942 -55.7351 63.8123 -176.5374 179.0482 -61.4043 58.2459 59.6286 -59.6895 179.9668 177.1257 57.8076 -62.5361 -57.8501 -177.1681 62.4881 63.8943 -176.4575 -56.9056 -58.2544 61.3937 -179.0544 176.5276 -63.8242 55.7277 174.9814 -3.8981 0.6034 -178.2761 -174.9809 3.9026 -0.6023 178.2811 -0.2275 -179.8413 178.6313 -0.9825 0.2252 179.8394 -178.6374 0.9767 -0.15 179.4636 -178.3689 1.2447 0.1511 -179.4628 178.3701 -1.2438 -30.465 89.1208 -151.2953 151.3721 -89.0422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 148.1171 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428163 0.000000 2.400645 1.527930 0.000000 2.384529 1.527248 2.511829 0.000000 2.400735 1.527898 2.516839 2.511543 0.000000 1.367548 2.378183 2.863882 3.664360 2.869952 0.000000 2.386562 3.219199 3.917476 4.498557 3.052324 1.391698 0.000000 2.387138 3.219979 3.047876 4.495202 3.926997 1.391740 2.416100 0.000000 4.150759 4.956787 4.972339 6.382571 4.982202 2.783211 2.415812 2.416034 0.000000 3.658353 4.453343 4.859696 5.823529 4.197466 2.410371 1.394760 2.789826 1.394771 0.000000 3.658822 4.454050 4.190606 5.821086 4.870775 2.410442 2.789740 1.394929 1.394902 2.416000 0.000000 5.641853 6.409114 6.320597 7.857612 6.331073 4.274305 3.781373 3.781531 1.491095 2.499717 2.499713 0.000000 2.613502 2.182008 1.095695 2.828337 3.474129 3.108341 4.380288 2.960746 5.194674 5.278095 4.176007 6.529847 0.000000 3.350345 2.168465 1.096681 2.704384 2.849754 3.910793 4.852324 4.114070 5.927679 5.786085 5.182799 7.220981 1.767354 0.000000 2.786873 2.201658 1.094810 3.483023 2.722135 2.710277 3.601792 2.657296 4.248320 4.280926 3.523634 5.491471 1.773292 1.750766 0.000000 2.639813 2.172965 3.470533 1.096034 2.761481 3.942768 4.545634 4.985897 6.674706 5.932103 6.275962 8.152633 3.810458 3.736122 4.339429 0.000000 2.639737 2.172927 2.761687 1.096166 3.470351 3.939729 4.986839 4.536899 6.669664 6.274849 5.923718 8.147063 2.634286 3.022179 3.807772 1.755226 0.000000 3.353373 2.184751 2.793767 1.094826 2.793463 4.530007 5.301569 5.298677 7.138260 6.583943 6.581781 8.581010 3.235525 2.534501 3.767325 1.777496 1.777593 0.000000 2.787149 2.201373 2.721319 3.482617 1.094861 2.716876 2.657868 3.615749 4.259968 3.528408 4.296498 5.503605 3.714464 3.137328 2.467037 3.807706 4.339070 3.766689 0.000000 3.350416 2.168695 2.850864 2.703781 1.096564 3.915931 4.118182 4.860968 5.937278 5.189448 5.796680 7.231624 3.873230 2.750149 3.139685 3.021096 3.735806 2.533933 1.750951 0.000000 2.612434 2.181832 3.473860 2.828950 1.095678 3.115894 2.970751 4.389807 5.208395 4.188692 5.290651 6.544741 4.318159 3.872631 3.714349 2.635197 3.810883 3.236708 1.772839 1.767622 0.000000 2.642867 3.322287 4.346436 4.395054 2.842088 2.162152 1.086022 3.405526 3.394216 2.145107 3.875485 4.643495 4.925669 5.169485 4.193273 4.211008 5.027386 5.161203 2.642966 3.861282 2.386406 0.000000 2.643851 3.323773 2.843003 4.389034 4.355862 2.162232 3.405544 1.086022 3.394473 3.875569 2.145308 4.643688 2.380131 3.861539 2.652206 5.022211 4.198542 5.156041 4.208488 5.178253 4.933264 4.312000 0.000000 4.530779 5.260546 5.778306 6.585584 4.757408 3.391191 2.147265 3.876576 2.161891 1.086822 3.405464 2.718510 6.283835 6.642224 5.189753 6.580628 7.127895 7.308577 4.048862 5.689687 4.583409 2.456256 4.962294 0.000000 4.531383 5.261546 4.752110 6.581661 5.790298 3.391205 3.876413 2.147344 2.161987 3.405398 1.086746 2.718488 4.570930 5.684199 4.048005 7.127030 6.569834 7.305038 5.207455 6.654023 6.296579 4.962134 2.456450 4.311200 0.000000 6.122972 6.776349 6.773193 8.248513 6.449174 4.780084 4.025476 4.523384 2.145199 2.655396 3.362484 1.095305 7.134012 7.602663 5.904909 8.489311 8.663605 8.910694 5.538166 7.289000 6.596220 4.716149 5.462465 2.471913 3.701809 0.000000 6.104657 7.044101 7.051854 8.421674 7.061142 4.762290 4.265040 4.264816 2.131207 3.015449 3.014860 1.094534 7.161240 8.015374 6.309879 8.641376 8.636183 9.228798 6.320470 8.024795 7.174374 5.079619 5.079203 3.133962 3.132944 1.779331 0.000000 6.123046 6.776352 6.438716 8.246985 6.784943 4.779984 4.522995 4.025663 2.145169 3.362199 2.655532 1.095317 6.579980 7.278033 5.527589 8.667432 8.481346 8.909157 5.919872 7.614659 7.149680 5.461975 4.716498 3.701454 2.472314 1.760700 1.779270 0.000000 2.3588565 0.5206615 0.4818833 -9.89388 -9.89242 -9.89238 -9.88203 -9.87618 -9.87484 -9.87481 -0.96959 -0.78234 -0.73120 -0.69056 -0.67794 -0.62463 -0.62380 -0.60922 -0.55120 -0.54025 -0.50576 -0.44643 -0.42719 -0.42267 -0.40996 -0.39598 -0.38858 -0.37564 -0.37528 -0.35790 -0.34553 -0.34295 -0.33497 -0.31928 -0.31664 -0.30842 -0.30808 -0.30430 -0.29202 -0.26714 -0.22357 -0.20685 -0.19797 -0.03031 -0.02135 0.08099 0.08513 0.10262 0.11096 0.11352 0.11871 0.12022 0.14202 0.14588 0.15082 0.15314 0.16233 0.17244 0.17251 0.17667 0.17718 0.18589 0.19681 0.20822 0.21182 0.21453 0.21818 0.22260 0.24297 0.25299 0.25972 0.27810 0.28483 0.28650 0.29320 0.31682 0.32423 0.33444 0.34657 0.34950 0.36015 0.36611 0.37037 0.38039 0.38213 0.39005 0.40173 0.40502 0.40990 0.42515 0.42776 0.43464 0.45525 0.46773 0.46989 0.48541 0.50542 0.53611 0.54402 0.56516 0.61530 0.62669 0.66874 0.67330 0.68472 0.68575 0.76173 0.77227 0.78604 0.87967 0.90068 0.90780 0.91676 0.95079 0.96125 0.97362 1.00284 1.01984 1.05810 1.06258 1.06348 1.09823 1.10014 1.10193 1.12267 1.14053 1.14766 1.15631 1.21340 1.22903 1.24808 1.27188 1.30054 1.30684 1.36840 1.38667 1.50149 1.79359 22.31660 22.49355 22.55976 22.58633 22.62998 22.64096 22.65135 22.66273 22.68349 22.72021 22.81685 41.60143 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13216 0.85955 0.92999 0.89597 0.98426 1.37784 1.13153 0.13425 0.48122 0.35610 1.17447 0.81396 0.75571 0.39296 0.82377 0.90204 0.79008 -0.00888 0.01203 0.03204 1.17421 0.81425 0.72742 0.68176 0.93087 0.88867 0.91367 0.22423 0.15542 0.22084 1.17421 0.81423 0.72746 0.68738 0.87332 0.93600 0.91957 0.14273 0.24142 0.20125 1.17421 0.81425 0.72743 0.68169 0.93087 0.88820 0.91413 0.22450 0.15462 0.22138 1.17434 0.81391 0.77128 0.28653 0.79363 0.96345 0.82106 0.00661 -0.13001 0.18374 1.17434 0.81400 0.75387 0.51319 0.92695 0.93421 0.78170 0.05173 0.15820 0.23672 1.17434 0.81400 0.75386 0.51314 0.92686 0.93418 0.78169 0.05207 0.15831 0.23658 1.17436 0.81403 0.75924 0.35111 0.90312 0.92738 0.77657 -0.09795 -0.25672 0.17528 1.17435 0.81403 0.75094 0.53664 0.91795 0.93561 0.78305 0.11142 0.13316 0.25067 1.17435 0.81403 0.75095 0.53663 0.91786 0.93559 0.78304 0.11146 0.13310 0.25075 1.17415 0.81430 0.72586 0.71299 0.89112 0.93834 0.92592 0.15187 0.25003 0.22793 0.51381 0.26288 0.51370 0.26671 0.51488 0.24540 0.51268 0.25828 0.51264 0.25846 0.51342 0.28006 0.51492 0.24540 0.51372 0.26677 0.51378 0.26280 0.51835 0.23616 0.51835 0.23631 0.52091 0.24063 0.52094 0.24056 0.51437 0.26246 0.51229 0.25124 0.51437 0.26246 0.2157 0.0002 1.7221 1.7355 -66.0309 -68.1116 -77.8761 0.0011 -1.4878 0.0032 4.6420 2.5612 -7.2032 0.0011 -1.4878 0.0032 17.8301 0.0362 -8.3054 9.6535 -0.0015 4.3126 2.8272 -0.0116 -7.0829 -0.0125 -2535.3255 -477.8227 -286.1304 0.0809 -10.4791 -0.0626 0.0044 -3.7827 0.0009 -504.7851 -482.9108 -137.3418 0.0455 11.9588 0.0323 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 0 148.1171 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517850 0.000000 2.508067 1.543426 0.000000 2.377234 1.537548 2.547432 0.000000 2.507852 1.543443 2.547019 2.547412 0.000000 1.417000 2.530228 3.065322 3.730735 3.065692 0.000000 2.455576 3.410482 4.163561 4.603304 3.333203 1.416030 0.000000 2.455465 3.411207 3.334280 4.603115 4.165361 1.416047 2.445571 0.000000 4.272267 5.237958 5.365418 6.567994 5.366256 2.858104 2.468217 2.468181 0.000000 3.743463 4.687783 5.181309 5.965003 4.545295 2.449199 1.412046 2.817904 1.419187 0.000000 3.743400 4.688318 4.545720 5.964860 5.183091 2.449231 2.817957 1.412031 1.419192 2.431693 0.000000 5.790494 6.734008 6.773636 8.084657 6.774550 4.377384 3.861984 3.861939 1.519535 2.558699 2.558676 0.000000 2.737628 2.189818 1.104339 2.770103 3.508381 3.357977 4.657750 3.324725 5.636137 5.633686 4.599791 7.028705 0.000000 3.467646 2.183189 1.105409 2.826119 2.803592 4.097746 5.074273 4.403408 6.319616 6.091729 5.548619 7.686927 1.791839 0.000000 2.805275 2.199314 1.104262 3.512054 2.798228 2.817551 3.800237 2.847824 4.619596 4.581645 3.833523 5.939323 1.794379 1.788369 0.000000 2.594439 2.180400 3.504501 1.103618 2.780124 3.949847 4.573714 5.028282 6.764894 5.982534 6.334879 8.273122 3.776064 3.837856 4.353180 0.000000 2.595062 2.180468 2.779905 1.103616 3.504550 3.950077 5.029109 4.573070 6.764838 6.335427 5.981933 8.273004 2.544736 3.173014 3.782895 1.787666 0.000000 3.373811 2.185691 2.823536 1.104860 2.823114 4.642642 5.466763 5.467156 7.415626 6.808515 6.808833 8.916999 3.141445 2.653127 3.845970 1.795972 1.795988 0.000000 2.804923 2.199254 2.798207 3.511991 1.104265 2.817781 2.845585 3.802669 4.620438 3.832275 4.584032 5.940252 3.810449 3.156422 2.595437 3.782943 4.353197 3.845661 0.000000 3.467549 2.183289 2.803608 2.826287 1.105414 4.098017 4.402051 5.076168 6.320255 5.547802 6.093558 7.687643 3.815515 2.606278 3.156317 3.173652 3.837871 2.652873 1.788355 0.000000 2.737270 2.189782 3.508346 2.769955 1.104338 3.358593 3.324813 4.659214 5.637588 4.600517 5.635451 7.030309 4.353739 3.815421 3.810501 2.544845 3.776152 3.140671 1.794420 1.791870 0.000000 2.674956 3.447106 4.510500 4.451868 3.052776 2.170652 1.095030 3.433294 3.462207 2.186614 3.912764 4.743692 5.115034 5.303100 4.322148 4.201285 5.039102 5.265880 2.728583 4.103783 2.705184 0.000000 2.674661 3.448229 3.055435 4.451382 4.512809 2.170596 3.433246 1.095027 3.462205 3.912709 2.186641 4.743694 2.706350 4.106708 2.733240 5.037544 4.199880 5.266457 4.325389 5.305779 5.116476 4.329564 0.000000 4.622871 5.500530 6.103601 6.738593 5.119459 3.438942 2.171295 3.915057 2.178245 1.097200 3.428841 2.762424 6.638670 6.949516 5.505739 6.639633 7.200161 7.549276 4.365405 6.082159 5.019262 2.511667 5.009783 0.000000 4.622774 5.501341 5.120573 6.738362 6.105931 3.438980 3.915111 2.171300 2.178258 3.428847 1.097202 2.762396 5.018890 6.083829 4.367783 7.199317 6.638634 7.549783 5.508954 6.952080 6.640723 5.009839 2.511742 4.339825 0.000000 6.297001 7.134935 7.256462 8.524978 6.936901 4.898645 4.120006 4.620086 2.181997 2.727477 3.432979 1.104423 7.652065 8.098034 6.393096 8.655868 8.838209 9.307067 6.020660 7.806089 7.127595 4.834043 5.577317 2.524461 3.758942 0.000000 6.241105 7.350900 7.488196 8.600018 7.488840 4.873369 4.353991 4.353553 2.179322 3.087586 3.087002 1.107712 7.647083 8.463175 6.738243 8.709790 8.709876 9.506838 6.738824 8.463669 7.648253 5.187871 5.187306 3.193311 3.192310 1.780751 0.000000 6.296975 7.134978 6.936038 8.524801 7.257724 4.898638 4.619950 4.120148 2.181987 3.432753 2.727732 1.104427 7.125762 7.805498 6.019975 8.838135 8.655311 9.307033 6.394636 8.099136 7.653937 5.577075 4.834343 3.758574 2.524988 1.786714 1.780744 0.000000 2.3093761 0.4750167 0.4422655 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5151 LenP2D= 17655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.37D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.992514704404 -503.102135467929 -0.109620763525 -503.286994970889 -0.184859502961 -503.285449559727 0.001545411162 -503.291682023668 -0.006232463940 -503.291924809089 -0.000242785421 -503.291931872152 -0.000007063064 -503.291933255999 -0.000001383846 -503.291990731541 -0.000057475543 -503.291991006308 -0.000000274767 -503.291990981315 0.000000024992 -503.291991050614 -0.000000069298 -503.291991051356 -0.000000000742 -503.291991051473 -0.000000000117 -503.291991051502 -0.000000000029 -503.291991051496 0.000000000005 -503.291991051 16 5.015123039147e+02 -2.597222519677e+03 8.792123950108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.48605155e-02 5.90503436e-05 6.77511410e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012071112 0.000129487 -0.045614158 -0.016865122 0.000005322 0.026605770 -0.007598453 0.007300270 0.013030008 0.000439140 0.000124235 -0.009480025 -0.007325857 -0.007369920 0.012880623 0.008088792 -0.000072673 0.001145755 0.005841043 -0.015211564 -0.002865966 0.005969375 0.015167429 -0.002923914 0.014071556 0.000088150 0.007545398 -0.003171574 -0.006897279 -0.002339173 -0.003322558 0.006767777 -0.002369186 0.007470153 0.000003359 0.005236923 -0.001198315 0.003477327 -0.004348493 -0.005596408 0.000265285 0.003571789 0.005918126 -0.001592376 0.000869569 0.000019902 -0.005922501 -0.002272545 0.000063557 0.005869256 -0.002182148 -0.002090559 -0.000015311 0.005189294 0.005911752 0.001564776 0.000928974 -0.005631908 -0.000271788 0.003601638 -0.001282826 -0.003443685 -0.004429338 -0.005662132 -0.002842814 -0.001482118 -0.005652893 0.002848023 -0.001470537 0.004404746 -0.004690881 0.001346374 0.004431255 0.004730621 0.001354782 0.003498539 -0.005387408 0.001366693 0.007844338 -0.000001931 -0.004273615 0.003497444 0.005378814 0.001377627 0.045614158 0.008180504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.307753242155 -503.307761940517 -0.000008698362 -503.307760652950 0.000001287566 -503.307763243284 -0.000002590333 -503.307763270421 -0.000000027137 -503.307763275547 -0.000000005126 -503.307763275759 -0.000000000213 -503.307763275771 -0.000000000011 -503.307763275774 -0.000000000003 -503.307763276 9 5.006086693120e+02 -2.556875852589e+03 8.596568857703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.756490 -9.961446 -9.947477 -9.910469 -9.900171 -9.900149 -9.898567 -9.898551 -9.889688 -9.883207 -9.883195 -9.879657 -0.929262 -0.770968 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1.808278 1.264625 1.320817 1.765095 1.399333 1.688499 1.773003 1.347474 2.079616 1.831873 1.437889 1.474721 2.147016 2.511430 1.882892 2.014387 2.353720 1.853042 2.056104 1.870083 1.872682 2.125728 1.723337 2.029867 2.070449 1.751968 2.124556 3.472866 2.701179 2.110718 1.807553 2.389686 2.277937 2.384106 2.734226 3.117589 3.018381 2.948630 2.918666 3.161925 3.025274 3.068668 2.970411 2.729442 2.963426 2.664608 2.692138 2.693243 2.638023 2.704360 2.707677 2.575963 2.618897 2.973999 2.716615 2.575557 2.572598 2.615640 2.926620 2.920114 2.701732 2.957457 5.415121 57.408323 57.416072 57.409891 57.409044 57.395831 57.399110 57.397149 57.375955 57.384952 57.396390 57.382565 105.841611 5.006086693120D+02 PT821.200S 2017-07-15T03:56:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282883 0.311815 -0.731347 -0.717583 -0.731281 0.315455 -0.344911 -0.345044 0.473597 -0.407818 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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 -18.75649 -9.96145 -9.94748 -9.91047 -9.90017 -9.90015 -9.89857 -9.89855 -9.88969 -9.88321 -9.88319 -9.87966 -0.92926 -0.77097 -0.72557 -0.68373 -0.67053 -0.62156 -0.62102 -0.60564 -0.54559 -0.52895 -0.49653 -0.44174 -0.41952 -0.41702 -0.40077 -0.39202 -0.38702 -0.36926 -0.36890 -0.35763 -0.34581 -0.33766 -0.33692 -0.32078 -0.31888 -0.30918 -0.30424 -0.29868 -0.29161 -0.26790 -0.22166 -0.20728 -0.19809 -0.03363 -0.02800 0.06275 0.08298 0.09283 0.10228 0.10728 0.11801 0.11964 0.13176 0.14276 0.14532 0.15370 0.15824 0.16694 0.16734 0.16911 0.17111 0.17436 0.19143 0.19623 0.20084 0.20372 0.21052 0.21166 0.22987 0.24521 0.24954 0.26887 0.27536 0.28462 0.28594 0.31353 0.31641 0.32607 0.33117 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85938 0.94015 0.92224 0.95159 1.36612 1.10420 0.16735 0.48994 0.38519 1.17461 0.81392 0.75451 0.44403 0.77067 0.89202 0.79478 0.01240 0.02167 0.03181 1.17425 0.81429 0.72646 0.68912 0.92585 0.88194 0.90602 0.21966 0.15437 0.20378 1.17425 0.81425 0.72722 0.69072 0.87353 0.93332 0.90483 0.14911 0.24607 0.18208 1.17425 0.81429 0.72646 0.68914 0.92584 0.88153 0.90642 0.21974 0.15375 0.20436 1.17445 0.81399 0.76915 0.34259 0.77622 0.94701 0.80430 -0.01425 -0.11268 0.19292 1.17439 0.81405 0.75338 0.53402 0.91748 0.92518 0.77392 0.04813 0.14819 0.24725 1.17439 0.81405 0.75338 0.53403 0.91744 0.92527 0.77386 0.04810 0.14846 0.24713 1.17442 0.81409 0.75747 0.38903 0.89257 0.91359 0.76574 -0.10669 -0.23688 0.19197 1.17440 0.81407 0.75129 0.54977 0.91149 0.92679 0.77160 0.09946 0.12593 0.25516 1.17440 0.81407 0.75130 0.54975 0.91152 0.92674 0.77162 0.09960 0.12550 0.25530 1.17420 0.81434 0.72367 0.72837 0.87477 0.93322 0.92174 0.15117 0.25376 0.23204 0.50983 0.27002 0.50899 0.27857 0.51033 0.25575 0.50934 0.26137 0.50935 0.26140 0.50960 0.29273 0.51034 0.25569 0.50899 0.27860 0.50983 0.27002 0.51341 0.24856 0.51340 0.24862 0.51628 0.25542 0.51628 0.25542 0.51027 0.26628 0.50710 0.25766 0.51026 0.26628 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.318510 0.289573 -0.695731 -0.695377 -0.695780 0.306303 -0.335998 -0.336112 0.444711 -0.379980 -0.379808 -0.807282 0.220150 0.212434 0.233916 0.229282 0.229245 0.197669 0.233968 0.212412 0.220152 0.238027 0.237976 0.228303 0.228304 0.223457 0.235234 0.223461 0.00000 3.18445209e-02 -1.81306947e-03 6.73112459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0809 -0.0046 1.7109 1.7128 -63.8686 -68.3330 -78.0809 0.0049 -2.0003 0.0224 6.2255 1.7612 -7.9867 0.0049 -2.0003 0.0224 18.7163 -0.0153 -13.7597 8.2419 -0.0320 3.6955 -0.7623 -0.0378 -8.5088 0.0053 -2745.4356 -487.4135 -295.5288 0.5871 8.5036 0.4236 -0.1502 18.8471 -0.2538 -544.7479 -528.1674 -142.0108 -0.0094 20.7573 0.2621 0 -503.3077633 3.302E-9 1.333E-4 4.6285364,1.309401,-5.9379374,0.0036086,-1.4871603,0.0166614 C01 [X(C11H16O1)] 0.0318445 -0.0018131 0.6731125 @ 0.000637021 0.000018896 -0.000225808 -0.000637243 -0.000018699 0.000494468 0.000082266 -0.000139610 -0.000255051 0.000102145 -0.000002882 0.000088934 0.000070266 0.000150786 -0.000238053 -0.000275778 0.000005168 -0.000152395 -0.000062799 0.000039694 0.000003955 -0.000078917 -0.000047282 0.000006635 -0.000105678 -0.000002678 -0.000045614 0.000106386 -0.000028383 0.000042173 0.000107159 0.000024536 0.000038838 0.000038567 0.000000329 -0.000053432 0.000015000 -0.000017206 0.000046853 -0.000004831 0.000041127 0.000043196 0.000004797 0.000024184 0.000071616 -0.000022112 0.000018520 -0.000012789 -0.000022449 -0.000016983 -0.000013633 -0.000003899 0.000001845 -0.000011271 -0.000000781 -0.000028535 0.000071550 -0.000004362 -0.000042411 0.000044698 0.000012869 0.000015929 0.000051549 0.000035524 -0.000001125 -0.000008774 0.000032337 0.000005558 -0.000007038 -0.000010608 0.000014410 -0.000010362 -0.000012266 -0.000014761 -0.000009495 0.000003848 0.000011992 0.000016443 -0.000009917 -0.000000065 0.000005975 0.000003456 -0.000012353 0.000016833 148.1171 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000139926 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3975.inp" -scrdir="/scratch/" chk=000139926-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 000139926 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000639 0.000135 0.012307 0.003439 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.364964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.3025412226 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517850 0.000000 2.508067 1.543426 0.000000 2.377233 1.537548 2.547433 0.000000 2.507851 1.543443 2.547019 2.547412 0.000000 1.417000 2.530228 3.065322 3.730734 3.065692 0.000000 2.455576 3.410482 4.163561 4.603304 3.333202 1.416030 0.000000 2.455466 3.411207 3.334280 4.603114 4.165361 1.416047 2.445571 0.000000 4.272268 5.237958 5.365418 6.567994 5.366256 2.858104 2.468217 2.468181 0.000000 3.743464 4.687783 5.181309 5.965003 4.545295 2.449199 1.412046 2.817904 1.419188 0.000000 3.743400 4.688317 4.545719 5.964859 5.183090 2.449231 2.817957 1.412031 1.419192 2.431693 0.000000 5.790494 6.734008 6.773635 8.084656 6.774549 4.377384 3.861984 3.861938 1.519535 2.558699 2.558676 0.000000 2.737628 2.189817 1.104339 2.770104 3.508382 3.357976 4.657750 3.324725 5.636137 5.633686 4.599790 7.028705 0.000000 3.467646 2.183189 1.105409 2.826120 2.803592 4.097747 5.074273 4.403409 6.319616 6.091730 5.548619 7.686927 1.791840 0.000000 2.805275 2.199313 1.104262 3.512053 2.798228 2.817551 3.800236 2.847824 4.619595 4.581645 3.833522 5.939322 1.794379 1.788370 0.000000 2.594439 2.180401 3.504502 1.103618 2.780124 3.949847 4.573715 5.028282 6.764894 5.982534 6.334879 8.273122 3.776064 3.837856 4.353180 0.000000 2.595062 2.180468 2.779905 1.103616 3.504550 3.950076 5.029109 4.573070 6.764838 6.335428 5.981933 8.273004 2.544736 3.173014 3.782895 1.787667 0.000000 3.373810 2.185691 2.823536 1.104861 2.823114 4.642642 5.466763 5.467157 7.415626 6.808516 6.808833 8.916999 3.141445 2.653127 3.845970 1.795972 1.795988 0.000000 2.804922 2.199253 2.798207 3.511990 1.104264 2.817781 2.845585 3.802669 4.620438 3.832275 4.584032 5.940252 3.810449 3.156421 2.595436 3.782942 4.353196 3.845660 0.000000 3.467549 2.183289 2.803609 2.826288 1.105414 4.098017 4.402050 5.076167 6.320254 5.547802 6.093557 7.687642 3.815515 2.606278 3.156317 3.173652 3.837872 2.652873 1.788354 0.000000 2.737270 2.189782 3.508347 2.769955 1.104338 3.358593 3.324813 4.659215 5.637589 4.600517 5.635451 7.030309 4.353739 3.815421 3.810501 2.544845 3.776152 3.140671 1.794420 1.791870 0.000000 2.674956 3.447106 4.510500 4.451867 3.052775 2.170651 1.095030 3.433294 3.462207 2.186614 3.912764 4.743692 5.115033 5.303099 4.322147 4.201285 5.039102 5.265880 2.728582 4.103782 2.705184 0.000000 2.674661 3.448229 3.055434 4.451382 4.512810 2.170597 3.433247 1.095028 3.462205 3.912710 2.186641 4.743694 2.706349 4.106709 2.733240 5.037545 4.199880 5.266457 4.325390 5.305779 5.116477 4.329564 0.000000 4.622871 5.500529 6.103600 6.738592 5.119458 3.438941 2.171294 3.915056 2.178245 1.097199 3.428841 2.762423 6.638669 6.949516 5.505738 6.639632 7.200160 7.549276 4.365405 6.082158 5.019262 2.511667 5.009783 0.000000 4.622774 5.501340 5.120573 6.738361 6.105930 3.438980 3.915111 2.171299 2.178258 3.428847 1.097202 2.762397 5.018890 6.083829 4.367782 7.199317 6.638634 7.549783 5.508954 6.952079 6.640723 5.009839 2.511742 4.339824 0.000000 6.297002 7.134935 7.256462 8.524978 6.936901 4.898645 4.120006 4.620086 2.181997 2.727477 3.432979 1.104422 7.652065 8.098035 6.393096 8.655869 8.838209 9.307067 6.020661 7.806089 7.127595 4.834043 5.577318 2.524461 3.758942 0.000000 6.241106 7.350900 7.488196 8.600018 7.488840 4.873369 4.353992 4.353553 2.179322 3.087586 3.087003 1.107711 7.647083 8.463176 6.738243 8.709791 8.709877 9.506838 6.738824 8.463669 7.648253 5.187871 5.187306 3.193311 3.192310 1.780750 0.000000 6.296975 7.134978 6.936037 8.524800 7.257724 4.898638 4.619950 4.120147 2.181986 3.432753 2.727732 1.104428 7.125761 7.805498 6.019974 8.838135 8.655311 9.307033 6.394637 8.099136 7.653938 5.577075 4.834343 3.758574 2.524988 1.786715 1.780744 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,3,4,5,10,11,7,8,9,6,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;;s7s9;s8s9;s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3093759 0.4750167 0.4422655 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= 5460 NPrTT= 27328 LenC2= 5151 LenP2D= 17655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.37D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.028439719639 -503.128305760344 -0.099866040705 -503.300475127229 -0.172169366884 -503.300487004883 -0.000011877654 -503.307566395835 -0.007079390952 -503.307826716853 -0.000260321018 -503.307839170310 -0.000012453457 -503.307841296336 -0.000002126026 -503.307751863849 0.000089432486 -503.307752117865 -0.000000254016 -503.307752092704 0.000000025162 -503.307752155590 -0.000000062886 -503.307752158554 -0.000000002964 -503.307752158750 -0.000000000196 -503.307752158776 -0.000000000026 -503.307752159 15 5.006087288049e+02 -2.556875992146e+03 8.596569699598e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.46D+02 1.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 6.47D+01 1.70D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.33D-01 6.58D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 5.36D-05 8.30D-04. 42 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 5.93D-09 9.81D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 7.69D-13 8.48D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 4.20D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 382 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.013 0.004 117.625 -6.238 -0.001 80.170 266.866 0.007 226.875 -20.154 0.006 130.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.500S 2017-07-15T04:01:21.000+02:00 -18.75649 -9.96144 -9.94748 -9.91047 -9.90017 -9.90015 -9.89856 -9.89855 -9.88969 -9.88321 -9.88319 -9.87966 -0.92926 -0.77097 -0.72557 -0.68373 -0.67053 -0.62156 -0.62102 -0.60563 -0.54559 -0.52895 -0.49652 -0.44174 -0.41952 -0.41702 -0.40077 -0.39202 -0.38702 -0.36926 -0.36890 -0.35763 -0.34581 -0.33766 -0.33692 -0.32078 -0.31888 -0.30918 -0.30424 -0.29867 -0.29161 -0.26790 -0.22166 -0.20728 -0.19809 -0.03363 -0.02800 0.06275 0.08298 0.09283 0.10228 0.10729 0.11801 0.11964 0.13176 0.14277 0.14532 0.15370 0.15825 0.16694 0.16734 0.16911 0.17111 0.17436 0.19143 0.19623 0.20084 0.20373 0.21052 0.21167 0.22987 0.24521 0.24954 0.26887 0.27536 0.28462 0.28594 0.31353 0.31642 0.32608 0.33118 0.34444 0.36103 0.36133 0.36273 0.37073 0.37207 0.37649 0.39199 0.39333 0.39788 0.40874 0.42063 0.42792 0.43127 0.45230 0.45405 0.47801 0.49929 0.52063 0.52850 0.53933 0.58448 0.61386 0.63275 0.65315 0.67363 0.67890 0.75388 0.75414 0.77741 0.87618 0.89396 0.89712 0.92580 0.95165 0.95588 0.95721 0.99229 1.00535 1.03680 1.05289 1.05643 1.07116 1.08477 1.09748 1.10595 1.13139 1.13811 1.16275 1.19342 1.20413 1.21915 1.27170 1.29345 1.30046 1.33588 1.35876 1.47636 1.78072 22.30398 22.48846 22.54518 22.58340 22.61507 22.63005 22.64541 22.64836 22.66376 22.69898 22.78836 41.59055 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.318516 0.289566 -0.695716 -0.695367 -0.695766 0.306302 -0.335996 -0.336107 0.444699 -0.379975 -0.379802 -0.807272 0.220146 0.212430 0.233909 0.229283 0.229245 0.197667 0.233962 0.212408 0.220148 0.238030 0.237978 0.228299 0.228300 0.223455 0.235230 0.223458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.318516 0.289566 -0.029230 -0.039172 -0.029248 0.306302 -0.097966 -0.098129 0.444699 -0.151675 -0.151501 -0.125129 0.00000 -2.20197249e-02 5.44415150e-04 6.73498899e-01 1.69013441e+02 4.15803727e-03 1.17625055e+02 -6.23767647e+00 -5.71204518e-04 8.01702842e+01 -24.6520 -10.0705 -0.0008 0.0005 0.0005 10.8431 19.6572 35.7183 75.0515 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 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