Gaussian 09 GINC-KIMIK2133 CBGUSER 000033047 EM64L-G09RevD.01 2-May-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 132.1177 0 1 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25526.inp" -scrdir="/scratch/" chk=000033047.chk nprocshared=8 mem=31GB #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 000033047 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 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 2 3 5 4 7 9 12 13 10 14 15 6 16 8 11 8 17 18 19 20 21 22 23 24 25 26 27 1.3948 1.4935 1.3948 1.4935 1.395 1.5258 1.0983 1.0939 1.5257 1.0983 1.0939 1.3949 1.0875 1.3949 1.4913 1.3948 1.0869 1.0868 1.0943 1.0947 1.0954 1.0943 1.0947 1.0954 1.0954 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 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 2 2 3 1 1 4 1 1 1 9 9 12 2 2 2 10 10 14 1 1 6 5 5 8 2 2 8 6 6 7 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 5 5 4 7 7 9 12 13 12 13 13 10 14 15 14 15 15 6 16 16 8 11 11 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.9436 119.9999 119.0566 120.964 119.9959 119.04 112.2792 109.1956 112.3301 108.432 110.0391 104.1813 112.2846 109.1807 112.3331 108.4245 110.0474 104.1863 120.0023 120.1552 119.842 120.0026 120.0161 119.9813 120.0056 120.8229 119.1714 119.9936 120.7055 119.3008 111.986 110.0877 111.0397 108.0468 107.6403 107.89 111.9876 110.087 111.0426 108.048 107.6407 107.8844 111.0673 110.0698 111.2449 108.7471 106.9727 108.6373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 16 16 5 5 11 11 5 5 5 8 8 8 2 2 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 4 7 4 7 9 12 13 9 12 13 6 16 6 16 10 14 15 10 14 15 8 17 8 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 7 18 7 18 25 26 27 25 26 27 6 18 6 18 0.0331 -179.9994 -179.9821 -0.0146 89.9872 -149.7184 -34.6661 -89.9977 30.2967 145.349 0.0193 -179.7393 -179.9956 0.2457 89.9714 -149.7505 -34.6996 -89.9964 30.2817 145.3326 0.0041 -179.8745 179.9723 0.0936 -59.886 179.8901 60.4755 179.3783 59.1543 -60.2602 66.0223 -54.2016 -173.6161 -59.8881 179.8859 60.477 179.3966 59.1706 -60.2383 66.0347 -54.1913 -173.6002 -0.0135 -179.9942 179.7459 -0.2348 0.003 -179.9086 179.9837 0.0722 -32.8434 87.6485 -151.8817 147.1759 -92.3322 28.1375 0.0017 179.9145 179.8823 -0.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4678 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.67D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00426 0.00581 0.00853 0.00888 0.01585 0.01608 0.01685 0.01975 0.02157 0.02157 0.02159 0.02162 0.02170 0.04195 0.04300 0.05366 0.05539 0.05539 0.05548 0.05604 0.05629 0.07201 0.07270 0.09275 0.09383 0.12860 0.13034 0.15717 0.15926 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16076 0.16192 0.21586 0.21933 0.22422 0.23733 0.24627 0.24981 0.25023 0.26701 0.29331 0.29823 0.33049 0.33178 0.33866 0.33914 0.34162 0.34192 0.34199 0.34205 0.34265 0.34275 0.34282 0.34320 0.34338 0.34363 0.34579 0.35028 0.35161 0.35181 0.36315 0.42252 0.43633 0.46109 0.46574 0.47399 0.48945 RFO step: Lambda=-1.13934096D-07. 1 2 3 0.00186103 0.00000198 0.00000000 0.00000171 0.00000048 0.00000048 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 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 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 2.69849 2.88315 2.67978 2.88306 2.67960 2.93564 2.09168 2.08946 2.93580 2.09179 2.08957 2.67655 2.07675 2.67800 2.87179 2.66628 2.07472 2.07329 2.08894 2.08973 2.08805 2.08905 2.08983 2.08803 2.08751 2.09343 2.08707 2.13019 2.07760 2.07481 2.13722 2.06591 2.07916 1.96131 1.90818 1.93430 1.89642 1.90255 1.85784 1.96255 1.90595 1.93528 1.89644 1.90344 1.85679 2.14061 2.06787 2.07471 2.05460 2.11356 2.11490 2.12637 2.07316 2.08365 2.10125 2.08874 2.09320 1.93970 1.93766 1.93219 1.88724 1.87567 1.88922 1.93973 1.93828 1.93141 1.88733 1.87556 1.88938 1.94709 1.93985 1.94583 1.87080 1.88500 1.87166 0.08249 -3.10472 -3.09640 -0.00043 1.52001 -2.65600 -0.61345 -1.58433 0.52283 2.56539 -0.00474 3.13606 3.10074 -0.04163 1.52049 -2.65623 -0.61573 -1.57515 0.53132 2.57182 0.00176 -3.13681 3.09928 -0.03928 -1.04519 3.13668 1.03790 3.12407 1.02276 -1.07602 1.10616 -0.99516 -3.09394 -1.04589 3.13545 1.03657 3.12537 1.02351 -1.07536 1.10820 -0.99365 -3.09252 0.00834 -3.11624 -3.13246 0.02614 -0.00684 3.13555 3.11773 -0.02306 -0.57164 1.51528 -2.68074 2.58755 -1.60872 0.47845 0.00198 -3.14041 3.14053 -0.00186 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00010 0.00008 0.00005 0.00006 0.00022 -0.00006 -0.00012 0.00025 -0.00007 -0.00012 0.00004 -0.00006 0.00002 0.00004 0.00007 -0.00004 -0.00004 -0.00008 -0.00006 -0.00011 -0.00007 -0.00007 -0.00010 -0.00008 -0.00001 -0.00009 -0.00005 0.00000 0.00005 0.00003 -0.00003 -0.00001 -0.00022 0.00007 0.00039 -0.00009 0.00000 -0.00015 -0.00019 0.00011 0.00035 -0.00007 -0.00003 -0.00017 0.00006 0.00002 -0.00008 -0.00007 0.00006 0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00008 0.00005 0.00012 0.00008 -0.00020 -0.00002 0.00004 -0.00002 0.00008 0.00007 -0.00015 -0.00002 0.00004 -0.00002 0.00016 0.00000 0.00027 -0.00013 -0.00019 -0.00014 0.00065 0.00063 0.00050 0.00047 -0.00118 -0.00139 -0.00131 -0.00103 -0.00124 -0.00116 -0.00036 -0.00011 -0.00051 -0.00026 -0.00119 -0.00133 -0.00127 -0.00116 -0.00130 -0.00124 -0.00031 -0.00022 -0.00033 -0.00025 -0.00072 -0.00083 -0.00072 -0.00061 -0.00071 -0.00061 -0.00038 -0.00048 -0.00037 -0.00073 -0.00081 -0.00073 -0.00069 -0.00077 -0.00070 -0.00043 -0.00051 -0.00043 0.00006 0.00000 -0.00019 -0.00025 0.00011 0.00021 0.00017 0.00027 -0.00046 -0.00052 -0.00052 -0.00053 -0.00058 -0.00058 0.00001 -0.00008 -0.00007 -0.00017 0.00006 -0.00017 -0.00006 -0.00015 -0.00003 0.00001 0.00011 0.00008 0.00000 0.00010 0.00009 0.00004 0.00000 -0.00003 -0.00007 0.00006 -0.00001 0.00002 -0.00001 0.00007 0.00009 0.00000 0.00007 0.00008 0.00010 0.00003 0.00007 0.00000 0.00007 -0.00008 -0.00005 0.00010 -0.00007 0.00004 0.00011 -0.00003 -0.00032 0.00020 0.00000 0.00006 0.00009 0.00003 -0.00029 0.00010 0.00001 -0.00019 0.00012 0.00007 0.00017 -0.00011 -0.00006 -0.00014 0.00017 -0.00004 0.00000 0.00007 -0.00006 0.00006 -0.00007 -0.00001 -0.00005 0.00009 -0.00001 0.00003 -0.00006 -0.00004 -0.00003 0.00009 0.00001 -0.00005 0.00010 -0.00014 0.00008 -0.00009 0.00012 0.00106 0.00061 0.00087 0.00042 -0.00072 -0.00102 -0.00097 -0.00052 -0.00082 -0.00078 -0.00017 -0.00005 -0.00036 -0.00024 -0.00142 -0.00169 -0.00161 -0.00097 -0.00124 -0.00116 -0.00030 0.00001 -0.00074 -0.00042 0.00016 0.00023 0.00031 0.00021 0.00028 0.00036 0.00029 0.00035 0.00043 0.00013 0.00019 0.00024 0.00018 0.00024 0.00029 0.00028 0.00033 0.00038 -0.00020 -0.00014 -0.00032 -0.00027 0.00032 0.00021 0.00026 0.00016 -0.00158 -0.00145 -0.00133 -0.00153 -0.00140 -0.00127 -0.00007 0.00003 -0.00039 -0.00028 0.00005 -0.00007 0.00002 -0.00010 0.00003 0.00024 0.00005 -0.00004 0.00025 0.00003 -0.00003 0.00009 -0.00005 -0.00001 -0.00003 0.00013 -0.00004 -0.00001 -0.00008 0.00001 -0.00002 -0.00007 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00007 -0.00007 -0.00018 0.00019 0.00035 -0.00041 0.00019 -0.00016 -0.00014 0.00020 0.00038 -0.00036 0.00007 -0.00017 -0.00014 0.00014 -0.00001 0.00010 -0.00005 -0.00005 -0.00012 0.00013 -0.00001 0.00003 -0.00002 -0.00001 0.00018 0.00001 -0.00021 -0.00007 0.00013 -0.00003 0.00011 0.00002 -0.00019 -0.00005 0.00013 -0.00001 0.00011 0.00010 0.00013 -0.00005 -0.00028 -0.00002 0.00171 0.00124 0.00136 0.00089 -0.00190 -0.00241 -0.00228 -0.00155 -0.00206 -0.00193 -0.00053 -0.00016 -0.00087 -0.00049 -0.00260 -0.00301 -0.00288 -0.00213 -0.00254 -0.00240 -0.00061 -0.00021 -0.00107 -0.00067 -0.00056 -0.00059 -0.00042 -0.00040 -0.00043 -0.00025 -0.00009 -0.00012 0.00005 -0.00060 -0.00062 -0.00049 -0.00051 -0.00053 -0.00040 -0.00015 -0.00018 -0.00005 -0.00013 -0.00014 -0.00052 -0.00052 0.00043 0.00043 0.00044 0.00043 -0.00205 -0.00197 -0.00185 -0.00205 -0.00198 -0.00185 -0.00006 -0.00005 -0.00046 -0.00046 2.69854 2.88308 2.67980 2.88296 2.67963 2.93588 2.09173 2.08942 2.93605 2.09183 2.08953 2.67664 2.07669 2.67799 2.87176 2.66640 2.07468 2.07328 2.08885 2.08974 2.08803 2.08898 2.08984 2.08800 2.08754 2.09345 2.08705 2.13015 2.07766 2.07478 2.13720 2.06599 2.07909 1.96113 1.90836 1.93466 1.89601 1.90275 1.85768 1.96242 1.90615 1.93565 1.89608 1.90352 1.85663 2.14047 2.06801 2.07471 2.05470 2.11351 2.11485 2.12625 2.07329 2.08365 2.10128 2.08872 2.09318 1.93989 1.93767 1.93197 1.88717 1.87580 1.88919 1.93984 1.93830 1.93122 1.88728 1.87568 1.88937 1.94720 1.93995 1.94596 1.87075 1.88471 1.87164 0.08420 -3.10348 -3.09504 0.00046 1.51811 -2.65841 -0.61573 -1.58589 0.52077 2.56345 -0.00528 3.13591 3.09987 -0.04213 1.51788 -2.65924 -0.61860 -1.57728 0.52878 2.56942 0.00115 -3.13702 3.09821 -0.03995 -1.04575 3.13608 1.03748 3.12368 1.02233 -1.07628 1.10607 -0.99528 -3.09389 -1.04648 3.13483 1.03608 3.12486 1.02298 -1.07577 1.10805 -0.99383 -3.09257 0.00821 -3.11638 -3.13298 0.02562 -0.00641 3.13598 3.11817 -0.02263 -0.57369 1.51331 -2.68258 2.58550 -1.61070 0.47660 0.00192 -3.14047 3.14007 -0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.006653 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.658370e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 2 3 5 4 7 9 12 13 10 14 15 6 16 8 11 8 17 18 19 20 21 22 23 24 25 26 27 1.428 1.5257 1.4181 1.5257 1.418 1.5535 1.1069 1.1057 1.5536 1.1069 1.1058 1.4164 1.099 1.4171 1.5197 1.4109 1.0979 1.0971 1.1054 1.1058 1.1049 1.1055 1.1059 1.1049 1.1047 1.1078 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 1 1 4 1 1 1 9 9 12 2 2 2 10 10 14 1 1 6 5 5 8 2 2 8 6 6 7 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 5 5 4 7 7 9 12 13 12 13 13 10 14 15 14 15 15 6 16 16 8 11 11 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 122.0508 119.0378 118.8777 122.4538 118.3682 119.1273 112.3748 109.3304 110.8273 108.6569 109.0082 106.4464 112.4461 109.2029 110.8832 108.6581 109.0593 106.3864 122.6477 118.4801 118.8722 117.7199 121.098 121.1748 121.8319 118.7833 119.3845 120.393 119.6757 119.9312 111.1367 111.02 110.7061 108.131 107.4678 108.2443 111.1381 111.0553 110.6617 108.1359 107.4614 108.2534 111.5598 111.1449 111.4881 107.1888 108.0025 107.2382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 7 7 7 1 1 4 4 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 16 16 5 5 11 11 5 5 5 8 8 8 2 2 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 4 7 4 7 9 12 13 9 12 13 6 16 6 16 10 14 15 10 14 15 8 17 8 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 7 18 7 18 25 26 27 25 26 27 6 18 6 4.7263 -177.8876 -177.4109 -0.0248 87.0904 -152.1779 -35.1481 -90.7757 29.956 146.9858 -0.2719 179.6832 177.6595 -2.3854 87.1175 -152.1906 -35.2785 -90.2495 30.4424 147.3545 0.1008 -179.7259 177.5758 -2.2508 -59.8851 179.7184 59.467 178.9962 58.5997 -61.6516 63.3781 -57.0183 -177.2697 -59.9249 179.6479 59.3911 179.0704 58.6431 -61.6137 63.4954 -56.9319 -177.1886 0.4779 -178.5476 -179.477 1.4975 -0.3919 179.6539 178.6328 -1.3214 -32.7526 86.819 -153.5948 148.2557 -92.1727 27.4134 0.1134 -179.9325 179.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394839 0.000000 1.493536 2.513684 0.000000 2.513924 1.493521 2.931222 0.000000 1.394785 2.415884 2.489889 3.791626 0.000000 2.415947 2.789690 3.775838 4.283073 1.394877 0.000000 2.415994 1.394967 3.791617 2.489819 2.789627 2.415839 0.000000 2.789812 2.416064 4.283216 3.775754 2.416028 1.394875 1.394785 0.000000 2.507278 3.347146 1.525756 3.558718 3.322482 4.550829 4.568886 5.062461 0.000000 3.347298 2.507288 3.558525 1.525690 4.568771 5.062103 3.322409 4.550554 4.517438 0.000000 3.781805 4.280990 4.988650 5.774352 2.500169 1.491300 3.781446 2.499730 5.672520 6.507528 0.000000 2.125012 3.356309 1.098327 3.923000 2.605750 3.976595 4.504288 4.750092 2.143350 4.324369 4.963039 0.000000 2.160748 2.713242 1.093925 2.618501 3.351217 4.526104 4.076427 4.814510 2.160660 2.868357 5.821319 1.729654 0.000000 3.356438 2.124825 3.923137 1.098349 4.504122 4.749648 2.605203 3.976079 4.324898 2.143210 6.211956 4.950783 3.679713 0.000000 2.713806 2.160771 2.619014 1.093925 4.076794 4.814707 3.351186 4.526231 2.868897 2.160706 6.281888 3.680084 2.248254 1.729729 0.000000 2.156890 3.402514 2.691373 4.668614 1.087542 2.153640 3.877160 3.400531 3.380433 5.380923 2.704542 2.400540 3.656760 5.456782 4.790937 0.000000 3.406438 2.163558 4.674671 2.702637 3.876431 3.395182 1.086886 2.145830 5.386850 3.392278 4.644331 5.461809 4.798826 2.411593 3.667168 4.963949 0.000000 3.876573 3.396204 5.370017 4.636161 3.405627 2.162186 2.147168 1.086821 6.113343 5.342839 2.718642 5.816589 5.880763 4.658730 5.453795 4.304193 2.456446 0.000000 2.791202 3.186589 2.185303 3.122037 3.775680 4.804854 4.357212 5.044976 1.094290 4.287447 6.031949 3.072555 2.564302 3.673911 2.299087 4.078138 5.014706 6.042874 0.000000 3.449593 4.288415 2.161857 4.279964 4.257859 5.554433 5.577924 6.110998 1.094701 5.034760 6.625655 2.470271 2.461697 5.075657 3.449317 4.158916 6.364916 7.174021 1.771457 0.000000 2.781950 3.785445 2.174399 4.310635 3.145253 4.317214 4.803669 5.022967 1.095439 5.382516 5.227505 2.492034 3.074377 4.996540 3.748894 2.994541 5.701040 6.022920 1.767480 1.770624 0.000000 3.186789 2.791276 3.121758 2.185273 4.357198 5.044766 3.775786 4.804769 4.287281 1.094304 6.424614 3.673206 2.298585 3.072479 2.564472 5.008080 4.088837 5.681498 4.315109 4.680050 5.171594 0.000000 4.288657 3.449587 4.279951 2.161795 5.577890 6.110677 4.257703 5.554117 5.034946 1.094709 7.571362 5.075257 3.448970 2.470204 2.461693 6.358200 4.171283 6.309605 4.680420 5.401529 5.992750 1.771487 0.000000 3.785511 2.782036 4.310354 2.174379 4.803431 5.022428 3.145187 4.316786 5.382485 1.095443 6.399752 4.995923 3.748312 2.491772 3.074419 5.697195 3.005515 4.944229 5.171751 5.992539 6.148685 1.767498 1.770570 0.000000 4.031196 4.785400 5.016408 6.255864 2.664620 2.144375 4.516379 3.353754 5.776941 6.859129 1.095415 4.749889 5.859230 6.839754 6.694360 2.474416 5.451023 3.687867 6.316979 6.619800 5.304454 6.602083 7.935268 6.804279 0.000000 4.253236 4.768578 5.395350 6.235386 2.998548 2.131232 4.276596 3.031753 5.802468 7.156844 1.094500 5.423165 6.324116 6.586845 6.638531 3.091518 5.103037 3.164027 6.100829 6.767114 5.192805 7.143047 8.181412 7.127010 1.780033 0.000000 4.530037 4.787935 5.833741 6.251385 3.370955 2.146517 4.020918 2.647664 6.619346 6.867832 1.095338 5.843273 6.568385 6.593832 6.897794 3.700123 4.706147 2.454586 6.913437 7.592182 6.248102 6.848042 7.938250 6.586815 1.760741 1.778747 0.000000 1.5330866 0.8470666 0.6041221 -9.88460 -9.88402 -9.88266 -9.87764 -9.87697 -9.87587 -0.78457 -0.72478 -0.70604 -0.67015 -0.64989 -0.60952 -0.56838 -0.54866 -0.52838 -0.49203 -0.43379 -0.43354 -0.40121 -0.37913 -0.37446 -0.37246 -0.36989 -0.36876 -0.34859 -0.33251 -0.32944 -0.32220 -0.31422 -0.29615 -0.29243 -0.28899 -0.27467 -0.26875 -0.21042 -0.19616 -0.02313 -0.01480 0.08828 0.09852 0.10365 0.10718 0.11235 0.12639 0.12940 0.14108 0.15206 0.15596 0.16295 0.16682 0.17222 0.17234 0.17473 0.18186 0.18477 0.20250 0.20426 0.21661 0.22351 0.22947 0.23560 0.25179 0.25243 0.25919 0.27116 0.28585 0.29284 0.29689 0.31129 0.31557 0.34086 0.35656 0.36017 0.37052 0.39051 0.39552 0.41178 0.41733 0.42680 0.43229 0.43821 0.44629 0.44965 0.46514 0.47183 0.48268 0.50093 0.52234 0.52845 0.54144 0.55577 0.59826 0.63488 0.66106 0.68245 0.68978 0.74600 0.77546 0.80305 0.82897 0.89777 0.90339 0.94663 0.97078 0.98499 1.00386 1.01990 1.03956 1.04917 1.07502 1.08298 1.09691 1.10324 1.11652 1.12253 1.13675 1.14694 1.18560 1.21618 1.24249 1.24732 1.28146 1.32056 1.37275 1.44006 1.47652 22.33674 22.54472 22.59063 22.60253 22.62300 22.65780 22.67982 22.69210 22.73518 22.74673 22.84596 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 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 -9.89529 -9.89204 -9.88995 -9.88563 -9.88555 -9.88460 -9.88402 -9.88266 -9.87764 -9.87697 -9.87587 -0.78457 -0.72478 -0.70604 -0.67015 -0.64989 -0.60952 -0.56838 -0.54866 -0.52838 -0.49203 -0.43379 -0.43354 -0.40121 -0.37913 -0.37446 -0.37246 -0.36989 -0.36876 -0.34859 -0.33251 -0.32944 -0.32220 -0.31422 -0.29615 -0.29243 -0.28899 -0.27467 -0.26875 -0.21042 -0.19616 -0.02313 -0.01480 0.08828 0.09852 0.10365 0.10718 0.11235 0.12639 0.12940 0.14108 0.15206 0.15596 0.16295 0.16682 0.17222 0.17234 0.17473 0.18186 0.18477 0.20250 0.20426 0.21661 0.22351 0.22947 0.23560 0.25179 0.25243 0.25919 0.27116 0.28585 0.29284 0.29689 0.31129 0.31557 0.34086 0.35656 0.36017 0.37052 0.39051 0.39552 0.41178 0.41733 0.42680 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0.21970 -0.37188 -0.04244 -0.02645 -1.01935 -0.84818 0.48226 -0.11497 0.35083 0.13916 -0.15833 -0.15391 0.30123 -0.11163 -1.20764 1.57572 -0.64357 0.71412 -0.61373 -0.50502 -0.17947 0.53038 0.35634 0.00421 -0.35301 -0.67798 0.56791 0.23674 0.09594 0.02393 -0.04073 0.01345 -0.01825 -0.03234 0.01020 -0.14128 0.02783 0.03948 -0.02630 -0.03042 -0.00795 1 C 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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17434 0.81380 0.75656 0.37810 0.92580 0.90623 0.78210 -0.11074 -0.16420 0.16073 1.17432 0.81384 0.75484 0.38323 0.91441 0.91185 0.79292 -0.12453 -0.15692 0.16544 1.17419 0.81416 0.72089 0.68884 0.91775 0.89884 0.89048 0.18775 0.15037 0.14496 1.17419 0.81416 0.72104 0.68654 0.88993 0.92684 0.88932 0.13648 0.20245 0.14098 1.17432 0.81390 0.74865 0.54961 0.92974 0.91824 0.79892 0.14021 0.26364 0.26501 1.17436 0.81399 0.75887 0.34664 0.91321 0.91363 0.77938 -0.13466 -0.19798 0.15613 1.17435 0.81397 0.75284 0.52330 0.93080 0.92233 0.78267 0.06562 0.20131 0.25312 1.17434 0.81402 0.75013 0.53921 0.93351 0.91396 0.79107 0.16256 0.12433 0.23598 1.17423 0.81433 0.72843 0.66786 0.92504 0.90703 0.88744 0.22925 0.20599 0.15358 1.17423 0.81433 0.72851 0.66695 0.91699 0.91773 0.88452 0.21193 0.22788 0.14931 1.17415 0.81428 0.72567 0.71396 0.89178 0.93491 0.92847 0.15997 0.24467 0.23337 0.51883 0.26227 0.52090 0.25541 0.51876 0.26318 0.52106 0.25703 0.52169 0.23079 0.52192 0.23862 0.52154 0.24353 0.51580 0.26297 0.51629 0.26486 0.51472 0.25875 0.51590 0.26375 0.51639 0.26559 0.51464 0.25902 0.51449 0.26310 0.51269 0.25344 0.51456 0.26319 0.2575 -0.2632 -0.0181 0.3687 -63.2912 -64.2909 -70.5556 0.1365 0.3128 2.3846 2.7547 1.7550 -4.5097 0.1365 0.3128 2.3846 -20.2327 10.0808 0.8216 -7.2548 3.6120 1.4159 -2.9136 0.4176 1.6825 0.0747 -1643.7966 -884.9009 -226.1810 -16.1036 1.8262 -8.5145 23.2672 1.6154 8.0145 -417.7176 -317.9462 -188.7419 8.3491 -0.9502 2.3523 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 0 132.1177 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427981 0.000000 1.525698 2.584414 0.000000 2.589381 1.525650 3.058175 0.000000 1.418081 2.452731 2.535441 3.872686 0.000000 2.486793 2.875842 3.861546 4.400018 1.416369 0.000000 2.444172 1.417985 3.863903 2.538567 2.790044 2.454014 0.000000 2.841225 2.472215 4.365444 3.852663 2.425212 1.417134 1.410932 0.000000 2.558414 3.408321 1.553474 3.690728 3.391823 4.639155 4.628305 5.136216 0.000000 3.415179 2.559512 3.693691 1.553560 4.635277 5.167289 3.391478 4.628922 4.670934 0.000000 3.876154 4.395310 5.086983 5.919653 2.557153 1.519687 3.853351 2.558778 5.768367 6.642009 0.000000 2.161231 3.437104 1.106870 4.055221 2.650672 4.052842 4.580180 4.831276 2.176828 4.466854 5.048818 0.000000 2.179431 2.766171 1.105695 2.713285 3.397241 4.620817 4.149962 4.902057 2.180538 2.997111 5.936412 1.772208 0.000000 3.439090 2.159591 4.054342 1.106929 4.588002 4.866219 2.655276 4.050619 4.463086 2.176961 6.356255 5.086540 3.779572 0.000000 2.775222 2.180137 2.718187 1.105752 4.161485 4.936535 3.401304 4.609891 2.997803 2.181319 6.431470 3.784014 2.288280 1.771606 0.000000 2.169092 3.442139 2.704796 4.754087 1.098967 2.171867 3.888982 3.421491 3.441394 5.443290 2.753035 2.400758 3.677102 5.550352 4.879651 0.000000 3.437147 2.171463 4.750633 2.714996 3.887926 3.443684 1.097896 2.171693 5.443752 3.443545 4.728847 5.545784 4.873807 2.416028 3.689449 4.986863 0.000000 3.938296 3.459778 5.462540 4.715166 3.425046 2.179795 2.176972 1.097137 6.194144 5.424535 2.768932 5.907379 5.980928 4.733276 5.543775 4.334922 2.497071 0.000000 2.830054 3.218651 2.207642 3.220765 3.841169 4.895271 4.399909 5.110973 1.105417 4.408315 6.136398 3.105393 2.556613 3.788616 2.406215 4.145906 5.048628 6.117173 0.000000 3.517689 4.374503 2.206480 4.439528 4.339800 5.654700 5.662967 6.203652 1.105840 5.229842 6.727183 2.519272 2.514127 5.240689 3.599577 4.225097 6.449607 7.273020 1.790429 0.000000 2.819997 3.820513 2.201822 4.419937 3.202829 4.370677 4.820411 5.054726 1.104949 5.515681 5.288338 2.533897 3.103133 5.106916 3.865615 3.067415 5.714186 6.058011 1.782170 1.791332 0.000000 3.227479 2.831797 3.225498 2.207781 4.406180 5.138042 3.838948 4.879439 4.410086 1.105478 6.549087 3.794093 2.407445 3.105592 2.558312 5.045694 4.144733 5.764305 4.399876 4.847858 5.283655 0.000000 4.382595 3.518800 4.445073 2.207044 5.670868 6.235782 4.340863 5.646582 5.232326 1.105891 7.723917 5.246419 3.602652 2.520236 2.515051 6.449841 4.230454 6.401544 4.848775 5.646773 6.170968 1.790575 0.000000 3.823808 2.820111 4.420100 2.201325 4.824574 5.083071 3.199943 4.363124 5.513452 1.104937 6.489232 5.108646 3.862649 2.533104 3.103297 5.712099 3.062933 4.996560 5.279563 6.166977 6.251477 1.782137 1.791467 0.000000 4.134532 4.912348 5.121639 6.415010 2.737002 2.182546 4.599979 3.422811 5.884977 7.004993 1.104662 4.843628 5.985566 6.996308 6.854533 2.532437 5.547830 3.748586 6.432824 6.732938 5.386751 6.739046 8.099046 6.900823 0.000000 4.356351 4.892848 5.488791 6.398365 3.070248 2.179732 4.363168 3.109729 5.888294 7.310919 1.107795 5.496693 6.433218 6.754521 6.807852 3.157542 5.202816 3.237833 6.206222 6.849642 5.238949 7.279980 8.358369 7.240343 1.780665 0.000000 4.641537 4.918008 5.958563 6.405313 3.437003 2.181472 4.108839 2.716256 6.731879 7.018292 1.104427 5.960867 6.714774 6.740703 7.055126 3.759867 4.807227 2.509315 7.028074 7.715544 6.317884 6.997751 8.100675 6.695259 1.787219 1.781043 0.000000 1.4592592 0.8151319 0.5807892 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4668 LenP2D= 16163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.32D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.881334487316 -427.983821386633 -0.102486899317 -428.163074760862 -0.179253374229 -428.160551168787 0.002523592075 -428.166248743049 -0.005697574262 -428.166417461250 -0.000168718201 -428.166424407533 -0.000006946283 -428.166533572808 -0.000109165274 -428.166533742788 -0.000000169980 -428.166533751850 -0.000000009062 -428.166533820964 -0.000000069115 -428.166533827677 -0.000000006713 -428.166533827759 -0.000000000081 -428.166533827765 -0.000000000006 -428.166533828 14 4.265449158857e+02 -2.199011549357e+03 7.413161069519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01324818e-01 -1.03539096e-01 -7.11312347e-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 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 0.003329618 -0.009653459 -0.008410690 0.009804843 0.007107389 0.008930300 0.002657440 -0.008552491 -0.008835169 0.007426741 0.006433097 0.008130527 -0.000969525 -0.000117022 0.000331483 -0.013093464 -0.003063665 -0.003019062 -0.005786076 0.005955007 0.002223825 -0.000145956 0.010508678 0.002687997 0.003661176 -0.006078800 0.003079793 0.006139498 0.003699730 -0.003473647 -0.008060283 -0.000577153 -0.004049609 -0.003220437 -0.004807830 -0.003614344 0.006360579 0.004782507 -0.000044673 -0.000174531 0.005569872 0.003774915 0.003263934 -0.007207598 -0.000294862 -0.001415773 -0.005768824 -0.002934304 0.003935625 0.005597359 0.002385418 -0.006428512 0.003184790 0.000329911 0.002212454 0.004088522 0.005248073 0.005459226 -0.005758592 0.000148606 -0.005064293 -0.002510185 0.002454956 -0.000554045 -0.004539502 -0.005387149 0.007660877 0.002440189 -0.000835439 -0.003452055 0.004653942 -0.002003685 -0.002251606 -0.005701111 -0.002672509 -0.006475766 -0.003900543 0.004976019 -0.004819688 0.004215692 0.000873320 0.013093464 0.005148552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.175325203466 -428.175345504843 -0.000020301377 -428.175345510212 -0.000000005368 -428.175345544307 -0.000000034095 -428.175345548140 -0.000000003833 -428.175345549524 -0.000000001384 -428.175345549521 0.000000000003 -428.175345549519 0.000000000002 -428.175345550 8 4.257549503317e+02 -2.176202867524e+03 7.303859748315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 4160749568 MDV= 4109121704 LenX= 4109121704 LenY= 4109101099 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= 10153 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 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 -9.903953 -9.901400 -9.899687 -9.893603 -9.893309 -9.891691 -9.890816 -9.889053 -9.885710 -9.882123 -9.881569 -0.772750 -0.715304 -0.698190 -0.664074 -0.644071 -0.607394 -0.564932 -0.547353 -0.523610 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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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17441 0.81387 0.75382 0.42899 0.90991 0.88921 0.77457 -0.10789 -0.15540 0.15986 1.17440 0.81391 0.75246 0.43497 0.89973 0.89513 0.78251 -0.11840 -0.15101 0.16489 1.17425 0.81419 0.71933 0.70470 0.90747 0.88461 0.88128 0.18769 0.14834 0.14381 1.17426 0.81420 0.71943 0.70171 0.87457 0.91774 0.88048 0.13873 0.19927 0.13958 1.17437 0.81394 0.74796 0.57199 0.91639 0.90662 0.79516 0.12580 0.25040 0.27064 1.17442 0.81404 0.75699 0.38703 0.89884 0.89968 0.77475 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0.218260 0.215416 0.224721 0.217662 0.214917 0.224375 0.223168 0.232482 0.222049 0.00000 8.42806770e-02 -1.08947453e-01 -7.73040635e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2142 -0.2769 -0.0196 0.3507 -62.5411 -64.4046 -71.0532 0.2918 0.3150 2.5058 3.4586 1.5950 -5.0536 0.2918 0.3150 2.5058 -23.8813 9.2574 0.8498 -6.8016 3.4113 1.2443 -2.8610 0.3040 1.9376 -0.4798 -1684.3050 -926.8962 -238.4507 -17.5106 -0.8408 -14.2798 24.9336 0.4511 9.3704 -431.7319 -331.4345 -196.5799 8.3561 -0.7715 1.5442 0 -428.1753455 5.969E-9 3.379E-5 2.5713559,1.1858769,-3.7572328,0.2169584,0.2341629,1.8629811 C01 [X(C11H16)] 0.0842807 -0.1089475 -0.0077304 @ 0.000029353 0.000000134 -0.000016428 0.000010149 -0.000010324 0.000017033 -0.000028690 0.000105493 0.000040115 -0.000089379 -0.000068775 -0.000034158 0.000002220 -0.000096080 -0.000058187 0.000030692 0.000057995 0.000026254 0.000100645 0.000057174 0.000068399 -0.000089509 -0.000030628 -0.000041032 -0.000000972 0.000017663 0.000022494 -0.000003361 -0.000010512 -0.000022164 0.000014841 0.000000895 0.000034501 0.000010803 -0.000042245 -0.000015466 -0.000003622 -0.000019699 -0.000038917 0.000028890 0.000029922 0.000009720 0.000014537 0.000021001 0.000037822 -0.000007176 0.000017164 0.000009988 -0.000021120 -0.000008608 -0.000000919 0.000002231 -0.000003645 0.000015536 0.000004418 -0.000025642 -0.000008490 0.000009013 -0.000010864 -0.000000084 -0.000007534 -0.000012687 -0.000015367 0.000014109 0.000017120 0.000008972 0.000012451 0.000007042 0.000000278 0.000000175 0.000011452 0.000017213 -0.000019133 0.000015808 -0.000034586 -0.000002688 -0.000015154 -0.000010069 -0.000011345 -0.000004002 -0.000012459 132.1177 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033047 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26221.inp" -scrdir="/scratch/" chk=000033047-Freq.chk nprocshared=8 mem=31GB #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 000033047 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 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 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 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 (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| 0.000128 0.000034 0.099058 0.022737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.100924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.8866051113 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427981 0.000000 1.525698 2.584414 0.000000 2.589382 1.525650 3.058175 0.000000 1.418080 2.452730 2.535441 3.872686 0.000000 2.486792 2.875842 3.861546 4.400018 1.416369 0.000000 2.444171 1.417985 3.863903 2.538567 2.790043 2.454014 0.000000 2.841225 2.472215 4.365445 3.852663 2.425213 1.417135 1.410932 0.000000 2.558414 3.408321 1.553474 3.690728 3.391822 4.639154 4.628304 5.136216 0.000000 3.415179 2.559511 3.693691 1.553560 4.635276 5.167288 3.391478 4.628922 4.670934 0.000000 3.876154 4.395310 5.086983 5.919653 2.557153 1.519688 3.853351 2.558778 5.768367 6.642009 0.000000 2.161231 3.437104 1.106870 4.055221 2.650672 4.052842 4.580180 4.831276 2.176827 4.466853 5.048818 0.000000 2.179431 2.766170 1.105695 2.713285 3.397241 4.620817 4.149961 4.902057 2.180539 2.997110 5.936412 1.772208 0.000000 3.439091 2.159591 4.054342 1.106930 4.588002 4.866219 2.655276 4.050619 4.463086 2.176962 6.356256 5.086541 3.779571 0.000000 2.775222 2.180137 2.718187 1.105752 4.161484 4.936534 3.401303 4.609891 2.997803 2.181319 6.431470 3.784014 2.288280 1.771606 0.000000 2.169092 3.442139 2.704796 4.754087 1.098967 2.171866 3.888982 3.421491 3.441395 5.443290 2.753034 2.400758 3.677103 5.550352 4.879651 0.000000 3.437148 2.171464 4.750634 2.714997 3.887926 3.443683 1.097896 2.171693 5.443753 3.443545 4.728848 5.545784 4.873808 2.416029 3.689449 4.986863 0.000000 3.938296 3.459778 5.462541 4.715167 3.425046 2.179795 2.176973 1.097137 6.194144 5.424535 2.768932 5.907379 5.980928 4.733277 5.543775 4.334922 2.497071 0.000000 2.830055 3.218651 2.207642 3.220764 3.841169 4.895271 4.399909 5.110973 1.105417 4.408315 6.136398 3.105393 2.556613 3.788616 2.406215 4.145906 5.048628 6.117174 0.000000 3.517688 4.374503 2.206480 4.439527 4.339800 5.654699 5.662967 6.203652 1.105839 5.229841 6.727183 2.519272 2.514127 5.240688 3.599576 4.225097 6.449607 7.273020 1.790428 0.000000 2.819997 3.820513 2.201822 4.419936 3.202829 4.370677 4.820410 5.054726 1.104949 5.515681 5.288338 2.533897 3.103133 5.106916 3.865614 3.067415 5.714186 6.058011 1.782170 1.791332 0.000000 3.227480 2.831798 3.225498 2.207781 4.406180 5.138042 3.838948 4.879440 4.410087 1.105478 6.549088 3.794093 2.407445 3.105593 2.558312 5.045695 4.144734 5.764306 4.399876 4.847858 5.283656 0.000000 4.382596 3.518800 4.445073 2.207044 5.670868 6.235781 4.340863 5.646582 5.232326 1.105892 7.723918 5.246419 3.602651 2.520237 2.515052 6.449841 4.230455 6.401545 4.848775 5.646773 6.170968 1.790575 0.000000 3.823808 2.820112 4.420101 2.201326 4.824574 5.083071 3.199943 4.363124 5.513452 1.104937 6.489233 5.108647 3.862649 2.533105 3.103297 5.712100 3.062934 4.996561 5.279563 6.166977 6.251477 1.782137 1.791467 0.000000 4.134531 4.912347 5.121639 6.415009 2.737003 2.182547 4.599979 3.422811 5.884977 7.004992 1.104662 4.843628 5.985565 6.996309 6.854532 2.532436 5.547830 3.748586 6.432824 6.732938 5.386751 6.739046 8.099046 6.900823 0.000000 4.356350 4.892847 5.488791 6.398364 3.070248 2.179732 4.363167 3.109728 5.888294 7.310918 1.107794 5.496692 6.433217 6.754521 6.807851 3.157541 5.202815 3.237832 6.206222 6.849642 5.238949 7.279979 8.358368 7.240343 1.780665 0.000000 4.641537 4.918008 5.958563 6.405313 3.437003 2.181472 4.108839 2.716256 6.731879 7.018292 1.104428 5.960867 6.714774 6.740703 7.055125 3.759867 4.807227 2.509315 7.028074 7.715544 6.317885 6.997751 8.100675 6.695259 1.787220 1.781042 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:10,9,11,4,3,8,7,5,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s2;s6s7;s3;s4;s6;s3;s3;s4;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4592592 0.8151319 0.5807892 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= 4851 NPrTT= 24150 LenC2= 4668 LenP2D= 16163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.32D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.916139124069 -428.009762695645 -0.093623571576 -428.173686365511 -0.163923669866 -428.171894207083 0.001792158429 -428.175123474330 -0.003229267247 -428.175253956700 -0.000130482370 -428.175259881572 -0.000005924873 -428.175345455870 -0.000085574298 -428.175345669508 -0.000000213638 -428.175345639883 0.000000029625 -428.175345731892 -0.000000092009 -428.175345736499 -0.000000004606 -428.175345736570 -0.000000000071 -428.175345736593 -0.000000000024 -428.175345737 14 4.257549385006e+02 -2.176202858893e+03 7.303859695440e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.33D+02 7.79D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 6.11D+01 1.26D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.47D-01 4.12D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 1.72D-05 4.04D-04. 36 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 1.82D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 5.32D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.271 0.396 123.234 -1.131 10.281 79.412 251.516 1.726 222.472 -4.732 35.494 130.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT711.200S Tue May 2 23:23:09 2017 -9.90395 -9.90140 -9.89969 -9.89360 -9.89331 -9.89169 -9.89082 -9.88905 -9.88571 -9.88212 -9.88157 -0.77275 -0.71530 -0.69819 -0.66407 -0.64407 -0.60739 -0.56493 -0.54735 -0.52361 -0.49015 -0.42838 -0.42657 -0.39756 -0.37609 -0.37247 -0.36877 -0.36603 -0.36379 -0.34375 -0.33161 -0.32871 -0.32181 -0.31310 -0.29890 -0.29338 -0.28573 -0.27538 -0.27136 -0.20838 -0.19648 -0.02618 -0.02250 0.08313 0.09490 0.09573 0.10325 0.10813 0.12285 0.12824 0.14080 0.15010 0.15463 0.15823 0.16269 0.16576 0.16922 0.17044 0.17685 0.17948 0.19490 0.19685 0.20884 0.21679 0.22196 0.22885 0.24980 0.25108 0.25585 0.26733 0.27891 0.28778 0.29206 0.30160 0.30864 0.33596 0.34498 0.35076 0.35924 0.37923 0.38398 0.38961 0.39963 0.41421 0.41982 0.42785 0.43460 0.43678 0.44713 0.46047 0.47019 0.49732 0.50390 0.51553 0.52783 0.54954 0.58827 0.60808 0.64743 0.65384 0.67993 0.73896 0.77407 0.79036 0.82116 0.89069 0.89682 0.93717 0.96359 0.97673 0.99802 1.01466 1.03502 1.04325 1.06625 1.08006 1.08523 1.09325 1.10573 1.10962 1.12767 1.13593 1.17230 1.19884 1.22068 1.22936 1.26215 1.30455 1.36368 1.41015 1.46638 22.33172 22.54371 22.58670 22.59489 22.61455 22.64327 22.66418 22.67121 22.71111 22.72328 22.81590 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 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 0.358735 0.351362 -0.565699 -0.559910 -0.573242 0.450217 -0.400612 -0.417985 -0.681177 -0.679667 -0.814537 0.213794 0.213287 0.212975 0.212286 0.232855 0.227396 0.226852 0.218264 0.215422 0.224718 0.217664 0.214917 0.224376 0.223172 0.232484 0.222051 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.358735 0.351362 -0.138617 -0.134649 -0.340387 0.450217 -0.173216 -0.191132 -0.022773 -0.022711 -0.136829 0.00000 8.08798472e-02 1.11312857e-01 9.83089378e-03 1.49270764e+02 3.96474117e-01 1.23233803e+02 -1.13090327e+00 1.02814256e+01 7.94119988e+01 -2.3269 -0.0008 -0.0005 -0.0005 9.2210 12.6917 39.7545 72.2821 79.2983 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 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 39.2726 72.1414 79.2714 96.7387 129.4028 205.0999 212.8946 216.3217 280.6352 290.7893 336.4550 373.9009 427.1095 457.7335 508.8311 548.6315 600.1521 701.9096 713.8152 764.4745 786.0874 792.2601 828.9922 894.5974 900.4495 957.1379 966.5706 976.3881 998.8142 1044.7609 1046.7344 1054.8389 1057.2037 1068.1237 1136.4919 1167.7420 1212.6307 1236.3688 1247.0764 1262.8985 1300.0559 1311.8916 1315.8507 1375.4775 1386.4752 1387.8810 1395.9419 1410.7689 1467.2758 1471.7675 1472.7055 1473.8562 1474.0189 1480.8413 1489.2444 1497.8145 1501.9015 1584.5967 1623.0612 2971.6892 2976.5976 2977.1243 2990.2524 2992.4763 3037.8611 3042.5167 3052.1371 3073.0902 3074.1284 3080.8258 3081.2840 3082.8036 3099.5736 3104.5518 3131.7720 1.0171 2.2710 2.8516 3.0302 3.1129 1.6325 1.2666 1.4146 2.3537 2.4048 2.0774 3.6092 2.8015 2.8615 3.6580 3.3341 3.3260 3.3208 4.2955 3.1487 1.1891 1.2242 1.3276 2.8118 1.3919 1.3526 2.3093 1.8776 1.8080 1.5427 1.5190 1.6470 1.9406 1.8781 1.8680 1.4935 1.6331 1.5330 1.3359 2.1408 1.2508 1.5258 1.5271 4.6283 1.2825 1.2103 1.2277 2.8757 1.0672 1.0449 1.0431 1.0544 1.1111 1.0935 1.0866 1.1382 2.3919 6.2881 6.5337 1.0386 1.0350 1.0348 1.0606 1.0615 1.1007 1.0994 1.0949 1.1000 1.0999 1.1010 1.0997 1.1007 1.0908 1.0868 1.0966 0.0009 0.0070 0.0106 0.0167 0.0307 0.0405 0.0338 0.0390 0.1092 0.1198 0.1386 0.2973 0.3011 0.3532 0.5580 0.5913 0.7058 0.9639 1.2895 1.0842 0.4329 0.4527 0.5375 1.3259 0.6650 0.7301 1.2711 1.0546 1.0627 0.9921 0.9806 1.0797 1.2779 1.2624 1.4215 1.1999 1.4149 1.3807 1.2241 2.0117 1.2455 1.5472 1.5579 5.1592 1.4526 1.3736 1.4096 3.3721 1.3537 1.3335 1.3329 1.3495 1.4224 1.4128 1.4199 1.5045 3.1789 9.3027 10.1410 5.4037 5.4028 5.4040 5.5877 5.6005 5.9848 5.9963 6.0092 6.1208 6.1243 6.1572 6.1514 6.1632 6.1742 6.1718 6.3371 0.5126 0.0664 0.1543 0.4668 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