Gaussian 09 GINC-KIMIK2152 CBGUSER 000011027 EM64L-G09RevD.01 16-Apr-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 136.1064 0 1 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13258.inp" -scrdir="/scratch/" chk=000011027.chk nprocshared=12 mem=21GB #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 000011027 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 16 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 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 R28 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 6 7 4 5 12 13 14 8 9 15 8 16 17 10 11 18 19 20 21 22 23 24 25 26 27 1.2242 1.4968 1.5041 1.4988 1.4887 1.506 1.5083 1.0804 1.0838 1.0839 1.5269 1.5189 1.095 1.5182 1.0941 1.0915 1.5409 1.541 1.0985 1.096 1.0951 1.095 1.095 1.0951 1.0953 1.094 1.0956 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 4 6 2 2 4 4 5 2 2 3 3 13 3 3 3 8 8 9 2 2 2 8 8 16 2 2 2 10 10 11 1 1 5 5 5 5 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 6 7 7 5 12 5 12 12 13 14 13 14 14 8 9 15 9 15 15 8 16 17 16 17 17 10 11 18 11 18 18 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.9531 118.9329 121.0184 117.4968 116.479 109.8877 121.0366 120.7258 117.8674 115.5093 118.4966 119.0292 118.5021 117.4942 113.545 103.8817 112.2637 110.0577 110.3086 108.946 111.1117 104.4676 110.7678 114.3435 109.1768 108.0308 109.7982 111.9136 111.9185 109.6746 109.1084 107.1511 106.8378 124.4133 123.7901 111.7951 111.3838 110.9167 110.8397 107.5747 107.7512 108.2277 111.7872 110.6378 110.518 107.9746 107.7279 108.0563 112.5987 110.1225 111.0505 107.2488 107.9263 107.6934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 7 7 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 5 5 12 12 2 2 2 4 4 4 12 12 12 3 3 9 9 15 15 3 3 3 8 8 8 15 15 15 2 2 16 16 17 17 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 12 5 12 13 14 13 14 8 16 17 8 16 17 8 16 17 10 11 18 10 11 18 10 11 18 13 14 13 14 8 9 15 8 9 15 8 9 15 1 6 1 6 1 6 19 20 21 19 20 21 19 20 21 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 0.3259 -138.4524 138.2857 -0.4926 11.5365 156.7346 -142.5555 2.6426 -0.9536 -118.3833 116.9247 65.6052 -51.8245 -176.5165 -140.0524 102.5179 -22.1742 163.2742 -73.8919 44.4974 93.8586 -143.3075 -24.9182 -61.4121 61.4218 179.8111 -11.5291 -154.1881 140.2308 -2.4282 0.4471 -118.7288 116.9519 -65.8925 174.9316 50.6123 141.7192 22.5433 -101.776 179.3576 -1.0769 -60.1385 119.4271 62.0766 -118.3579 58.3378 178.1267 -61.6224 -56.9988 62.7901 -176.9591 -177.9292 -58.1403 62.1106 -179.161 1.2702 -60.6426 119.7886 58.72 -120.8487 63.7553 -175.869 -56.2262 -60.6598 59.7159 179.3586 -175.984 -55.6083 64.0344 -68.1995 172.1593 52.9604 56.2127 -63.4284 177.3727 171.7383 52.0972 -67.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 4716 LenP2D= 16776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.66D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00230 0.00240 0.00284 0.00874 0.01229 0.01560 0.01990 0.02287 0.02900 0.03139 0.03572 0.04142 0.04436 0.04683 0.05089 0.05276 0.05360 0.05404 0.05453 0.05460 0.05515 0.05654 0.05722 0.05937 0.06352 0.08710 0.09263 0.10326 0.10493 0.12164 0.12496 0.15804 0.15882 0.16000 0.16000 0.16002 0.16008 0.16017 0.16031 0.16148 0.16309 0.17043 0.17164 0.18871 0.19089 0.22486 0.23197 0.24996 0.27770 0.28426 0.28463 0.28903 0.30012 0.30755 0.31216 0.33012 0.33883 0.34144 0.34172 0.34180 0.34212 0.34222 0.34231 0.34241 0.34244 0.34298 0.34339 0.34537 0.34828 0.35345 0.35542 0.35809 0.36874 0.92987 RFO step: Lambda=-1.14758570D-07. 1 2 0.00092000 0.00000072 0.00000575 0.00000572 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 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.36916 2.93325 2.90564 2.89452 2.89824 2.90797 2.88535 2.06955 2.07300 2.06958 2.92828 2.93445 2.09311 2.91458 2.08886 2.09573 2.92688 2.92638 2.10016 2.08980 2.08594 2.08831 2.09115 2.08951 2.08924 2.09108 2.08936 2.08983 1.87558 2.12135 1.99779 2.07716 2.09416 1.92091 2.09428 2.04593 2.06175 2.06404 2.08084 2.04794 2.06638 2.04950 1.98759 1.82164 1.97720 1.96556 1.91397 1.88930 1.89319 1.85139 1.99796 1.95249 1.91491 1.88308 1.86154 1.93976 1.96144 1.86288 1.94067 1.88028 1.87399 2.17665 2.18252 1.92374 1.93839 1.92904 1.92462 1.89203 1.88480 1.89365 1.93468 1.93837 1.93927 1.87826 1.88256 1.88839 1.94586 1.93175 1.94063 1.87108 1.88549 1.88635 -0.03339 -2.51953 2.47799 -0.00814 0.19896 2.71630 -2.44818 0.06917 -0.11364 -2.22770 1.93539 1.00458 -1.10948 3.05360 -2.63669 1.53244 -0.58766 2.73030 -1.36532 0.68460 1.50190 -2.59373 -0.54380 -1.11760 1.06996 3.11989 -0.19253 -2.68898 2.45164 -0.04481 0.16401 -1.91706 2.20939 -0.97675 -3.05783 1.06862 2.66294 0.58186 -1.57488 2.92684 -0.23872 -1.23294 1.88468 0.82952 -2.33605 0.92988 3.03059 -1.15884 -1.09734 1.00337 3.09712 3.12580 -1.05667 1.03708 -2.94314 0.22253 -0.77641 2.38925 1.24519 -1.87233 1.12236 -3.07370 -0.97076 -1.07676 1.01036 3.11330 -3.12576 -1.03864 1.06431 -1.16138 3.04075 0.94390 1.02568 -1.05538 3.13096 3.07849 0.99743 -1.09941 -0.00003 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00005 0.00003 -0.00008 0.00001 -0.00001 -0.00005 -0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00018 0.00008 0.00002 0.00007 0.00006 -0.00003 0.00000 0.00001 0.00003 0.00006 -0.00001 0.00006 0.00003 0.00004 0.00002 -0.00003 -0.00006 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00008 0.00002 0.00002 -0.00001 0.00007 -0.00009 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00010 0.00020 -0.00009 0.00013 -0.00023 -0.00012 0.00006 -0.00003 0.00013 -0.00010 0.00009 -0.00015 -0.00004 -0.00006 -0.00016 0.00012 0.00005 0.00010 -0.00004 -0.00003 0.00007 0.00001 -0.00008 -0.00004 -0.00001 0.00004 0.00009 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00005 0.00000 -0.00005 0.00011 0.00007 -0.00004 -0.00009 0.00005 0.00000 0.00079 0.00088 0.00100 0.00075 0.00085 0.00097 0.00066 0.00076 0.00088 0.00005 0.00012 0.00011 0.00006 0.00014 0.00012 0.00018 0.00026 0.00025 0.00002 0.00002 -0.00005 -0.00005 -0.00077 -0.00110 -0.00102 -0.00073 -0.00106 -0.00098 -0.00069 -0.00102 -0.00094 0.00106 0.00128 0.00143 0.00164 0.00122 0.00144 0.00041 0.00035 0.00038 0.00007 0.00001 0.00004 0.00034 0.00028 0.00031 -0.00109 -0.00131 -0.00115 -0.00136 -0.00133 -0.00154 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00020 -0.00023 -0.00021 0.00032 0.00033 0.00025 0.00030 0.00031 0.00024 0.00049 0.00049 0.00042 -0.00006 -0.00004 -0.00001 -0.00014 0.00005 -0.00011 0.00008 -0.00003 0.00000 -0.00003 -0.00028 -0.00015 0.00006 -0.00024 0.00000 -0.00005 -0.00015 -0.00014 -0.00004 0.00002 -0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00009 -0.00019 0.00006 0.00006 0.00008 -0.00011 0.00013 -0.00008 0.00013 -0.00006 0.00018 -0.00012 -0.00013 -0.00008 0.00009 0.00010 0.00010 -0.00003 -0.00007 -0.00009 -0.00002 0.00016 -0.00034 0.00021 0.00005 -0.00004 -0.00002 0.00004 -0.00019 0.00027 0.00004 -0.00014 -0.00001 -0.00001 0.00012 -0.00011 0.00011 -0.00024 -0.00002 0.00002 -0.00002 0.00016 0.00002 0.00008 -0.00011 -0.00006 0.00007 0.00000 0.00003 0.00016 -0.00017 -0.00001 -0.00002 0.00001 0.00015 0.00023 -0.00011 -0.00002 -0.00007 0.00020 -0.00050 -0.00024 -0.00024 -0.00021 -0.00009 -0.00031 -0.00027 -0.00015 0.00012 0.00016 0.00028 0.00042 0.00036 0.00041 0.00050 0.00044 0.00049 0.00005 -0.00001 0.00004 -0.00035 -0.00019 -0.00037 -0.00021 0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00016 -0.00016 -0.00002 -0.00003 -0.00014 -0.00014 0.00147 0.00140 0.00144 0.00134 0.00127 0.00130 0.00149 0.00142 0.00146 0.00026 0.00026 -0.00003 -0.00002 -0.00005 -0.00005 -0.00064 -0.00065 -0.00067 -0.00046 -0.00046 -0.00048 -0.00037 -0.00038 -0.00040 0.00164 0.00152 0.00152 0.00158 0.00147 0.00146 0.00142 0.00131 0.00130 -0.00001 0.00015 0.00006 -0.00013 0.00011 -0.00005 0.00005 -0.00003 0.00001 0.00000 -0.00022 -0.00016 0.00012 -0.00021 0.00004 -0.00003 -0.00018 -0.00019 -0.00002 0.00003 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00007 -0.00016 -0.00002 0.00008 0.00009 -0.00010 0.00019 -0.00016 0.00021 -0.00008 0.00017 -0.00014 -0.00013 -0.00007 0.00008 0.00022 0.00029 -0.00012 0.00005 -0.00032 -0.00014 0.00025 -0.00038 0.00033 -0.00006 0.00004 -0.00017 0.00000 -0.00025 0.00011 0.00015 -0.00009 0.00009 -0.00007 0.00007 0.00000 0.00011 -0.00032 -0.00006 0.00001 0.00003 0.00024 0.00002 0.00007 -0.00011 -0.00007 0.00008 0.00002 -0.00003 0.00018 -0.00017 0.00001 -0.00004 0.00005 0.00015 0.00019 0.00000 0.00005 -0.00011 0.00010 -0.00045 -0.00024 0.00054 0.00067 0.00092 0.00044 0.00058 0.00082 0.00078 0.00092 0.00116 0.00047 0.00048 0.00052 0.00057 0.00058 0.00062 0.00024 0.00025 0.00029 -0.00033 -0.00016 -0.00042 -0.00026 -0.00075 -0.00111 -0.00106 -0.00069 -0.00105 -0.00100 -0.00068 -0.00104 -0.00099 0.00091 0.00111 0.00141 0.00161 0.00109 0.00129 0.00189 0.00176 0.00182 0.00140 0.00127 0.00133 0.00183 0.00170 0.00177 -0.00084 -0.00104 -0.00118 -0.00138 -0.00138 -0.00159 -0.00065 -0.00068 -0.00068 -0.00044 -0.00047 -0.00047 -0.00057 -0.00061 -0.00061 0.00196 0.00185 0.00177 0.00189 0.00178 0.00170 0.00191 0.00180 0.00172 2.36915 2.93340 2.90571 2.89440 2.89835 2.90791 2.88540 2.06952 2.07301 2.06958 2.92806 2.93429 2.09323 2.91437 2.08890 2.09570 2.92670 2.92618 2.10013 2.08983 2.08591 2.08827 2.09114 2.08955 2.08923 2.09112 2.08938 2.08983 1.87551 2.12120 1.99778 2.07724 2.09426 1.92080 2.09447 2.04577 2.06196 2.06396 2.08101 2.04780 2.06624 2.04943 1.98767 1.82187 1.97749 1.96544 1.91402 1.88898 1.89305 1.85163 1.99758 1.95282 1.91485 1.88312 1.86137 1.93976 1.96119 1.86299 1.94082 1.88018 1.87408 2.17659 2.18259 1.92374 1.93851 1.92872 1.92457 1.89204 1.88482 1.89389 1.93470 1.93844 1.93916 1.87819 1.88264 1.88841 1.94583 1.93193 1.94047 1.87109 1.88545 1.88640 -0.03325 -2.51934 2.47800 -0.00810 0.19885 2.71641 -2.44863 0.06893 -0.11310 -2.22703 1.93630 1.00503 -1.10890 3.05442 -2.63590 1.53335 -0.58651 2.73077 -1.36485 0.68512 1.50247 -2.59315 -0.54319 -1.11736 1.07021 3.12018 -0.19285 -2.68914 2.45121 -0.04507 0.16326 -1.91818 2.20833 -0.97744 -3.05888 1.06762 2.66226 0.58082 -1.57586 2.92775 -0.23761 -1.23154 1.88629 0.83060 -2.33476 0.93177 3.03235 -1.15702 -1.09594 1.00464 3.09845 3.12764 -1.05497 1.03885 -2.94398 0.22148 -0.77759 2.38787 1.24381 -1.87392 1.12171 -3.07439 -0.97144 -1.07720 1.00988 3.11283 -3.12633 -1.03925 1.06370 -1.15942 3.04259 0.94567 1.02757 -1.05360 3.13266 3.08040 0.99923 -1.09769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.004205 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.234740e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 8 3 4 6 7 4 5 12 13 14 8 9 15 8 16 17 10 11 18 19 20 21 22 23 24 25 26 27 1.2537 1.5522 1.5376 1.5317 1.5337 1.5388 1.5269 1.0952 1.097 1.0952 1.5496 1.5528 1.1076 1.5423 1.1054 1.109 1.5488 1.5486 1.1114 1.1059 1.1038 1.1051 1.1066 1.1057 1.1056 1.1066 1.1056 1.1059 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 4 6 2 2 4 4 5 2 2 3 3 13 3 3 3 8 8 9 2 2 2 8 8 16 2 2 2 10 10 11 1 1 5 5 5 5 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 6 7 7 5 12 5 12 12 13 14 13 14 14 8 9 15 9 15 15 8 16 17 16 17 17 10 11 18 11 18 18 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.4629 121.5445 114.4652 119.0124 119.9866 110.06 119.9932 117.2231 118.1298 118.2608 119.2234 117.3385 118.3947 117.4278 113.8803 104.3725 113.2852 112.6185 109.6622 108.2491 108.4718 106.0767 114.4745 111.8696 109.7161 107.8924 106.6584 111.1403 112.3822 106.7353 111.1923 107.7321 107.372 124.7131 125.0491 110.2223 111.0618 110.5256 110.2728 108.4056 107.9908 108.4981 110.8491 111.0603 111.1119 107.6166 107.8629 108.1965 111.4895 110.6812 111.1901 107.2051 108.0306 108.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 7 7 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 5 5 12 12 2 2 2 4 4 4 12 12 12 3 3 9 9 15 15 3 3 3 8 8 8 15 15 15 2 2 16 16 17 17 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 12 5 12 13 14 13 14 8 16 17 8 16 17 8 16 17 10 11 18 10 11 18 10 11 18 13 14 13 14 8 9 15 8 9 15 8 9 15 1 6 1 6 1 6 19 20 21 19 20 21 19 20 21 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -1.9134 -144.3585 141.9785 -0.4666 11.3995 155.6327 -140.2703 3.963 -6.5109 -127.6377 110.8894 57.5582 -63.5686 174.9586 -151.0711 87.8021 -33.6707 156.4348 -78.2273 39.2247 86.0524 -148.6097 -31.1576 -64.0336 61.3043 178.7564 -11.031 -154.067 140.4685 -2.5675 9.3974 -109.8397 126.5887 -55.9637 -175.2008 61.2276 152.575 33.3379 -90.2337 167.6958 -13.6779 -70.6424 107.984 47.5277 -133.8459 53.2781 173.64 -66.3969 -62.8731 57.4888 177.452 179.0953 -60.5428 59.4203 -168.6296 12.7498 -44.4852 136.8941 71.344 -107.2767 64.3066 -176.1103 -55.6204 -61.694 57.8892 178.379 -179.0927 -59.5096 60.9803 -66.5422 174.2219 54.0816 58.7672 -60.4687 179.391 176.3847 57.1488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566126 0.000000 3.575099 1.496815 0.000000 4.201206 1.504115 1.506007 0.000000 2.437800 2.459994 1.508337 2.619992 0.000000 2.423008 1.498834 2.453188 2.613872 2.521425 0.000000 4.776675 1.488662 2.571489 2.558530 3.731169 2.540142 0.000000 1.224223 2.385040 2.389871 3.049085 1.526867 1.518194 3.660760 0.000000 3.026014 3.547243 2.513625 3.926656 1.518942 3.583605 4.485351 2.499680 0.000000 5.487311 2.510488 3.888285 3.418759 4.937885 3.077651 1.540871 4.513108 5.843646 0.000000 4.911686 2.510659 3.239406 3.806730 4.075776 3.077907 1.540989 3.953529 4.333602 2.510681 0.000000 4.438491 2.252861 1.080427 2.226322 2.201373 3.372703 2.799590 3.300382 2.625428 4.275121 3.221289 0.000000 4.041860 2.234360 2.236134 1.083762 2.823782 2.821990 3.461788 3.067836 4.294386 4.067066 4.713371 3.099921 0.000000 5.277171 2.240388 2.224858 1.083873 3.544295 3.555062 2.743322 4.107854 4.704155 3.504228 4.096495 2.511745 1.813229 0.000000 2.782076 3.174663 2.146418 2.843293 1.095032 3.229572 4.553271 2.148515 2.168979 5.671703 5.091124 2.817262 2.698924 3.725994 0.000000 2.760032 2.146278 3.184791 2.857206 3.241773 1.094104 3.149324 2.143184 4.479154 3.243150 3.941399 4.187749 2.721438 3.762213 3.677155 0.000000 2.729780 2.187840 3.207034 3.553731 3.235270 1.091515 2.671235 2.126541 3.944144 3.044231 2.717408 3.945752 3.884819 4.394242 4.088841 1.788145 0.000000 5.599719 2.126962 2.742812 2.620002 4.142800 3.468417 1.098504 4.416606 4.839207 2.139928 2.135893 2.637509 3.643392 2.381000 4.865021 4.036242 3.732529 0.000000 3.286704 3.498475 2.773913 4.235667 2.173071 3.513169 4.128496 2.737727 1.095954 5.485289 3.629498 2.750727 4.778842 4.962787 3.085181 4.539128 3.583774 4.552920 0.000000 2.841414 4.389573 3.465030 4.767870 2.166601 4.114507 5.415137 2.776721 1.095110 6.682475 5.209077 3.697342 4.954840 5.626835 2.509321 4.909777 4.414469 5.863243 1.767816 0.000000 4.059072 4.087080 2.790694 4.197829 2.165517 4.436013 4.918188 3.459783 1.094952 6.377448 4.806429 2.535079 4.632923 4.788003 2.532994 5.318428 4.865551 5.039555 1.769680 1.774351 0.000000 5.106066 2.822009 4.295378 3.937798 5.063470 2.816033 2.196780 4.315818 5.952757 1.095015 2.777447 4.834649 4.418743 4.262364 5.824707 2.857898 2.522183 3.069772 5.549312 6.660958 6.643399 0.000000 6.471976 3.455970 4.714622 4.318050 5.846767 4.095990 2.182450 5.499988 6.615176 1.095124 2.752579 4.911378 5.048813 4.218476 6.628011 4.317750 3.917226 2.450087 6.146923 7.497516 7.078641 1.771574 0.000000 5.782672 2.745319 4.071733 3.196597 5.171967 3.386596 2.181092 4.797351 6.278376 1.095331 3.472892 4.549598 3.669825 3.139545 5.727394 3.263777 3.633476 2.503598 6.092277 7.111387 6.767187 1.768965 1.772747 0.000000 4.531859 2.868278 3.757104 4.333438 4.270548 2.872607 2.206141 3.778617 4.498841 2.753997 1.093977 3.953219 5.086019 4.807869 5.313945 3.697254 2.153213 3.069812 3.723345 5.203671 5.168552 2.570720 3.072345 3.775121 0.000000 5.995671 3.449565 4.163175 4.615878 5.113482 4.109931 2.176419 5.048413 5.288716 2.775951 1.095650 3.975305 5.576028 4.700566 6.113719 4.889607 3.693465 2.415593 4.526467 6.187081 5.651806 3.160623 2.566363 3.773970 1.762971 0.000000 4.757896 2.729748 2.922635 3.875800 3.623766 3.348641 2.187681 3.808871 3.563360 3.476255 1.095028 2.667253 4.810566 4.208455 4.667125 4.358484 3.109825 2.527348 2.784151 4.474759 3.920089 3.776695 3.774358 4.331197 1.770115 1.768845 0.000000 1.7614619 0.8018459 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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 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 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 1.13248 0.85919 0.97686 0.83586 1.20755 1.22991 0.95695 0.30270 0.32540 0.33193 1.17414 0.81405 0.73591 0.38914 0.90893 0.85483 0.90198 -0.07945 -0.17162 -0.02664 1.17415 0.81416 0.72996 0.52580 0.86709 0.92509 0.89866 0.02170 0.17268 0.12650 1.17414 0.81430 0.72914 0.63250 0.93502 0.92344 0.86291 0.24791 0.20719 0.14712 1.17423 0.81405 0.72931 0.55668 0.89793 0.86691 0.90428 0.07141 0.05686 0.09758 1.17417 0.81408 0.72580 0.66655 0.87641 0.91035 0.94082 0.13265 0.13424 0.27637 1.17430 0.81405 0.72757 0.56575 0.87317 0.90195 0.86148 0.05820 0.15325 0.01241 1.17470 0.81371 0.80089 0.36679 0.89496 0.90824 0.64377 0.07408 0.08259 0.18871 1.17421 0.81429 0.72680 0.70026 0.92838 0.92507 0.87465 0.23066 0.22868 0.14136 1.17423 0.81425 0.72513 0.69931 0.90018 0.89896 0.92010 0.18957 0.19017 0.22748 1.17423 0.81427 0.72540 0.69015 0.92391 0.92144 0.87425 0.23490 0.23150 0.14192 0.52328 0.22119 0.51856 0.24253 0.51718 0.24083 0.51524 0.22895 0.51053 0.23361 0.51182 0.22827 0.52247 0.27515 0.51386 0.26921 0.51195 0.24101 0.51440 0.26003 0.51657 0.26167 0.51560 0.26781 0.51539 0.26046 0.51705 0.27565 0.51523 0.26444 0.51635 0.25719 2.3156 -2.1640 -0.0696 3.1701 -73.7291 -70.8252 -66.5087 6.3015 0.5010 -0.5468 -3.3748 -0.4708 3.8456 6.3015 0.5010 -0.5468 0.4364 -4.0508 -14.2095 8.0609 -21.4780 -1.6898 -8.5694 3.8499 -1.9491 2.1144 -1482.4805 -508.4154 -468.1235 6.1153 12.1340 -6.1317 2.2188 2.8038 5.1639 -357.5435 -313.5169 -159.1675 3.5976 -2.0062 -14.3142 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 0 136.1064 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660425 0.000000 3.634725 1.552208 0.000000 4.052059 1.537600 1.538830 0.000000 2.487086 2.523194 1.526863 2.617054 0.000000 2.484239 1.531716 2.486452 2.580911 2.536181 0.000000 5.020824 1.533683 2.693028 2.646477 3.873444 2.654534 0.000000 1.253706 2.456287 2.430453 2.943966 1.549577 1.542330 3.851571 0.000000 3.156458 3.566182 2.572384 3.986097 1.552842 3.510948 4.594281 2.536097 0.000000 5.689766 2.542536 3.971795 3.417867 5.054227 3.214939 1.548838 4.672444 5.938885 0.000000 5.355276 2.561053 3.412324 3.921397 4.296706 3.214327 1.548572 4.275338 4.507009 2.555597 0.000000 4.594590 2.303972 1.095159 2.270787 2.261453 3.440525 2.924118 3.414577 2.781667 4.362442 3.433020 0.000000 3.714882 2.283541 2.275274 1.096985 2.795451 2.752106 3.553303 2.849550 4.325270 4.065412 4.821820 3.153050 0.000000 5.146829 2.260600 2.262741 1.095175 3.560831 3.537842 2.809764 4.030980 4.816334 3.451051 4.204843 2.560012 1.837251 0.000000 2.742014 3.335409 2.204311 2.937610 1.107625 3.348584 4.757159 2.168633 2.174409 5.858204 5.340175 2.844586 2.804790 3.809083 0.000000 2.748940 2.229549 3.324626 2.935229 3.378341 1.105375 3.204815 2.179663 4.499359 3.262053 3.967392 4.332429 2.797086 3.820449 3.978226 0.000000 2.872280 2.200356 3.185820 3.542924 3.160639 1.109012 2.810631 2.158634 3.701644 3.328478 2.835393 3.962080 3.843629 4.416426 4.110144 1.776117 0.000000 5.766844 2.137498 2.794202 2.692312 4.216422 3.546337 1.111354 4.538147 4.921864 2.163911 2.158908 2.678367 3.730986 2.453519 4.984773 4.105784 3.838360 0.000000 3.527329 3.438203 2.797015 4.241425 2.206481 3.382684 4.166634 2.816056 1.105877 5.525761 3.747357 2.900760 4.753021 5.026750 3.103597 4.454099 3.266612 4.582780 0.000000 2.921074 4.392122 3.519468 4.799815 2.198128 4.000384 5.506333 2.763027 1.103833 6.753143 5.370069 3.853254 4.946319 5.713593 2.520317 4.878172 4.118576 5.936175 1.792279 0.000000 4.156182 4.159001 2.885398 4.347162 2.195840 4.412904 5.070466 3.501976 1.105088 6.517407 4.993882 2.714613 4.767136 5.003207 2.509806 5.408736 4.667353 5.171003 1.788604 1.792682 0.000000 5.334463 2.839368 4.380961 3.907647 5.186137 2.944985 2.200780 4.485841 6.033715 1.106587 2.828523 4.939418 4.369297 4.187834 6.024476 2.800816 2.847414 3.095603 5.575222 6.711151 6.764440 0.000000 6.729968 3.507536 4.830112 4.356410 5.995919 4.246352 2.202807 5.699638 6.754118 1.105724 2.800985 5.037638 5.080315 4.212316 6.834131 4.331312 4.210276 2.509287 6.238185 7.612362 7.262871 1.785437 0.000000 5.859364 2.773933 4.106841 3.150350 5.232707 3.508462 2.203349 4.872000 6.335897 1.105576 3.522763 4.571029 3.634867 3.014425 5.868513 3.329062 3.912125 2.519661 6.098337 7.143441 6.877024 1.788121 1.791206 0.000000 5.010368 2.889616 3.902540 4.401711 4.471768 2.983972 2.208619 4.103140 4.623129 2.814780 1.106551 4.145948 5.138449 4.872639 5.552070 3.653459 2.266130 3.096717 3.789685 5.311582 5.299883 2.636793 3.141806 3.840657 0.000000 6.451761 3.516503 4.357139 4.754849 5.351899 4.254997 2.197698 5.376022 5.503883 2.815597 1.105639 4.218157 5.704465 4.839889 6.375789 4.906925 3.843820 2.482240 4.698684 6.389121 5.891025 3.199197 2.607994 3.823400 1.780637 0.000000 5.256868 2.787704 3.115832 4.023689 3.880008 3.478519 2.204339 4.169093 3.784018 3.523865 1.105889 2.910610 4.959730 4.357586 4.927895 4.425296 3.143878 2.528614 2.960203 4.692469 4.135118 3.839038 3.824924 4.379239 1.790249 1.790070 0.000000 1.7434369 0.7548023 0.7171737 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= 141 141 142 142 142 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 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= 4697 LenP2D= 16627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.90D-03 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= 141 141 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.903140298878 -465.015650914411 -0.112510615533 -465.144227481377 -0.128576566966 -464.535638360707 0.608589120670 -465.142159467153 -0.606521106446 -465.211848215468 -0.069688748315 -465.212075407149 -0.000227191681 -465.212128502246 -0.000053095097 -465.212130691637 -0.000002189391 -465.212338565196 -0.000207873558 -465.212338829263 -0.000000264068 -465.212338822105 0.000000007158 -465.212338858529 -0.000000036424 -465.212338864951 -0.000000006421 -465.212338865173 -0.000000000223 -465.212338865177 -0.000000000003 -465.212338865191 -0.000000000015 -465.212338865 17 4.636402102705e+02 -2.390184898755e+03 8.071890164444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090465. IVT= 81652 IEndB= 81652 NGot= 2818572288 MDV= 2766943856 LenX= 2766943856 LenY= 2766923251 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. 9.11016975e-01 -8.51393126e-01 -2.73881787e-02 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 8 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 -0.035396615 0.030038958 0.006130283 0.024669633 0.002790359 0.012848505 -0.015159983 -0.019309491 0.009425126 -0.006450951 0.003887455 -0.021013522 0.006864298 -0.003461882 -0.007129590 -0.005714095 -0.003807386 -0.012952016 0.021606594 0.008152289 0.015663563 0.011953890 -0.010986031 -0.008926646 -0.008963807 -0.002429643 0.006240768 0.000689755 -0.004528035 -0.003329511 0.002077106 -0.005227631 0.000508384 0.004668347 -0.008294149 0.005052973 -0.005275877 0.002035442 -0.008047971 0.006605119 -0.002839681 -0.001122955 -0.009645439 -0.000229496 -0.003761740 -0.000515586 0.010534550 -0.002428620 0.005078865 0.005195157 0.003995051 0.000633393 -0.007357642 -0.002418820 0.004335914 0.001474748 0.004800416 -0.005151029 0.002622371 0.000920285 -0.001074706 -0.006473808 -0.000045626 -0.002474572 0.006192877 0.001960392 0.006169541 -0.000036590 0.002888367 0.001753487 0.000008438 -0.007237428 -0.001681741 0.007266179 0.001233785 0.005529052 -0.000745462 0.003725120 -0.005130592 -0.004471897 0.003021426 0.035396615 0.009195068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.225360493814 -465.225679316728 -0.000318822914 -465.225680537489 -0.000001220762 -465.225681305557 -0.000000768067 -465.225955201596 -0.000273896040 -465.225954965710 0.000000235886 -465.225955478813 -0.000000513102 -465.225955561015 -0.000000082202 -465.225955580297 -0.000000019282 -465.225955580383 -0.000000000085 -465.225955580426 -0.000000000043 -465.225955580436 -0.000000000010 -465.225955580 12 4.627921277312e+02 -2.363029960380e+03 7.941507779949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090465. IVT= 81652 IEndB= 81652 NGot= 2818572288 MDV= 2766943856 LenX= 2766943856 LenY= 2766923251 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. (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 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 -18.756494 -9.987168 -9.917496 -9.913581 -9.910396 -9.908237 -9.905354 -9.899656 -9.893850 -9.886153 -9.884053 -0.952329 -0.814344 -0.721084 -0.694394 -0.669272 -0.616451 -0.590898 -0.549950 -0.526840 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1.383716 1.426478 1.697969 22.396825 22.506547 22.547976 22.589392 22.620390 22.647258 22.662210 22.672679 22.681733 22.697931 41.550815 29.116707 15.956266 15.957667 15.957121 15.959251 15.956672 15.955000 15.956441 15.957035 15.956911 15.956819 2.655128 1.405905 1.380107 1.446008 1.470276 1.341820 1.428787 1.381266 1.398080 1.215586 1.381443 1.083191 1.120333 1.395562 1.029479 1.088303 1.130897 1.132016 1.775406 1.183432 1.192856 1.035199 1.274772 1.298201 1.360762 1.291661 1.559346 1.232791 1.360435 1.406756 2.254373 1.977279 1.272005 1.077304 1.171212 1.075403 1.088634 1.289829 1.104004 1.077454 1.047920 1.091777 1.234098 1.055230 1.114863 1.081934 1.030902 1.275023 1.183700 1.013906 1.373877 1.264159 1.319019 1.333419 1.383846 1.463778 1.352075 1.551984 1.252123 1.241230 1.287808 1.477647 1.650260 1.401031 1.631817 1.216997 1.394843 1.630676 1.845607 2.049645 2.187017 1.806782 1.938980 2.262611 2.070418 2.564854 2.648550 2.738193 2.295829 2.064374 2.422882 2.061679 2.318376 2.432407 1.895471 1.986261 1.819050 1.867586 2.005971 1.959715 2.285559 2.245392 2.540330 3.032899 2.747138 2.871068 3.077421 2.984211 3.100507 2.982374 2.917514 3.045921 2.774758 2.730451 2.661685 2.615357 2.638325 2.765228 2.709038 2.641023 2.665838 2.609063 2.760887 2.737168 2.754530 2.769042 2.820135 2.862389 2.879499 5.156647 57.426426 57.411948 57.410270 57.403353 57.390105 57.396218 57.394920 57.387793 57.378031 57.382175 105.843458 4.627921277312D+02 PT1177.200S 2017-04-16T22:48:15.000+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 O 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 -0.158823 0.498726 -0.255792 -0.673663 -0.169249 -0.651422 -0.142122 0.051547 -0.744359 -0.739380 -0.731976 0.255535 0.238910 0.241998 0.255819 0.255854 0.259902 0.202378 0.216931 0.247037 0.225572 0.221757 0.216586 0.224146 0.207298 0.220331 0.226461 0.00000 -9.90824 -9.90535 -9.89966 -9.89385 -9.88615 -9.88405 -0.95233 -0.81434 -0.72108 -0.69439 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22.64726 22.66221 22.67268 22.68173 22.69793 41.55081 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|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 -18.75649 -9.98717 -9.91750 -9.91358 -9.91040 -9.90824 -9.90535 -9.89966 -9.89385 -9.88615 -9.88405 -0.95233 -0.81434 -0.72108 -0.69439 -0.66927 -0.61645 -0.59090 -0.54995 -0.52684 -0.48857 -0.47825 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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 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 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 1.13254 0.85913 0.98002 0.84814 1.18475 1.22892 0.95497 0.30481 0.34242 0.34259 1.17430 0.81409 0.73163 0.45478 0.88485 0.83248 0.88249 -0.05959 -0.12120 -0.02855 1.17425 0.81419 0.72765 0.56806 0.84967 0.90556 0.88634 0.03090 0.18908 0.13153 1.17421 0.81432 0.72761 0.64411 0.92292 0.91401 0.84804 0.23767 0.21680 0.12374 1.17431 0.81407 0.72763 0.57853 0.88869 0.85572 0.88890 0.05882 0.06354 0.09150 1.17424 0.81411 0.72303 0.68401 0.85816 0.90281 0.92962 0.12736 0.14182 0.27614 1.17435 0.81410 0.72483 0.59098 0.85532 0.89847 0.85632 0.05933 0.13299 0.00770 1.17477 0.81374 0.79813 0.39520 0.88420 0.89723 0.62997 0.06725 0.07784 0.18583 1.17426 0.81432 0.72529 0.70893 0.92015 0.92197 0.86002 0.22654 0.23243 0.14243 1.17426 0.81429 0.72370 0.70800 0.89450 0.89428 0.91345 0.19024 0.19255 0.22452 1.17426 0.81431 0.72408 0.70009 0.91911 0.91623 0.86669 0.23628 0.23106 0.13889 0.51577 0.23925 0.51247 0.25717 0.51284 0.24885 0.51026 0.24407 0.50669 0.23825 0.50518 0.24875 0.51647 0.29290 0.51010 0.27395 0.50868 0.24904 0.51020 0.26608 0.51156 0.27082 0.51121 0.27507 0.51089 0.26444 0.51143 0.28469 0.51086 0.27140 0.51116 0.26657 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 O 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 -0.178272 0.434718 -0.277230 -0.623448 -0.141714 -0.631293 -0.114385 0.075835 -0.726338 -0.729786 -0.720996 0.244980 0.230359 0.238308 0.245669 0.255052 0.246071 0.190625 0.215955 0.242277 0.223721 0.217613 0.213717 0.224672 0.203882 0.217742 0.222267 0.00000 1.00467990e+00 -8.44168606e-01 2.62440081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5536 -2.1457 0.6671 3.4015 -74.2976 -70.5256 -67.2082 6.5776 -1.7133 0.8473 -3.6205 0.1516 3.4689 6.5776 -1.7133 0.8473 8.4064 -0.9745 -7.3915 7.9549 -22.0890 6.3937 -5.9804 3.8203 3.1119 -2.0887 -1594.9732 -492.2243 -497.3112 17.7072 -35.8619 -3.5014 19.0603 -29.0117 19.7064 -373.5174 -338.2990 -164.1865 19.4428 -20.0862 -11.8272 0 -465.2259556 4.26E-9 3.418E-5 -2.6917481,0.1126782,2.5790699,4.8903216,-1.2738082,0.6299308 C01 [X(C10H16O1)] 1.0046799 -0.8441686 0.2624401 @ 0.000016933 -0.000031775 -0.000004131 0.000032073 0.000133438 -0.000004386 0.000018522 -0.000078985 -0.000009810 -0.000031953 0.000022603 -0.000032117 0.000049698 0.000088738 0.000060333 -0.000100406 -0.000135927 0.000026180 0.000043954 -0.000005495 0.000034328 0.000036578 0.000002853 0.000023954 -0.000026506 -0.000020010 -0.000018462 -0.000038234 -0.000034531 0.000009739 -0.000000545 -0.000016144 -0.000055012 -0.000020969 0.000010284 -0.000003013 -0.000008246 -0.000008430 0.000006393 0.000005013 -0.000000673 0.000025261 -0.000022860 0.000009580 -0.000028516 0.000028284 -0.000006446 -0.000008302 -0.000013942 0.000024531 -0.000020117 0.000006124 0.000014593 0.000000992 -0.000005724 0.000007827 0.000005452 0.000012254 0.000012131 -0.000037119 0.000025372 0.000015752 -0.000009852 0.000007270 -0.000005983 0.000008756 0.000009532 0.000008550 0.000010549 -0.000002407 -0.000013832 0.000010119 -0.000012726 0.000004289 0.000004381 -0.000002210 0.000008573 0.000016467 -0.000004878 -0.000005509 -0.000012068 136.1064 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000011027 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14679.inp" -scrdir="/scratch/" chk=000011027-Freq.chk nprocshared=12 mem=21GB #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 000011027 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 16 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 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| 0.000251 0.000077 0.023336 0.006151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.8610858419 142 328 142 42 42 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 0 136.1064 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660426 0.000000 3.634725 1.552208 0.000000 4.052059 1.537600 1.538830 0.000000 2.487085 2.523194 1.526864 2.617054 0.000000 2.484239 1.531716 2.486452 2.580912 2.536181 0.000000 5.020824 1.533683 2.693028 2.646477 3.873444 2.654534 0.000000 1.253707 2.456287 2.430452 2.943966 1.549577 1.542329 3.851571 0.000000 3.156458 3.566182 2.572384 3.986097 1.552842 3.510948 4.594281 2.536097 0.000000 5.689766 2.542536 3.971794 3.417866 5.054227 3.214939 1.548837 4.672443 5.938885 0.000000 5.355276 2.561053 3.412324 3.921397 4.296706 3.214328 1.548572 4.275337 4.507009 2.555597 0.000000 4.594590 2.303972 1.095158 2.270786 2.261453 3.440524 2.924118 3.414576 2.781667 4.362442 3.433020 0.000000 3.714882 2.283541 2.275275 1.096985 2.795451 2.752106 3.553303 2.849550 4.325270 4.065412 4.821820 3.153050 0.000000 5.146829 2.260599 2.262741 1.095174 3.560831 3.537842 2.809764 4.030979 4.816333 3.451050 4.204843 2.560012 1.837251 0.000000 2.742014 3.335409 2.204311 2.937610 1.107625 3.348584 4.757159 2.168632 2.174409 5.858203 5.340175 2.844586 2.804790 3.809083 0.000000 2.748941 2.229549 3.324626 2.935230 3.378341 1.105376 3.204814 2.179664 4.499360 3.262052 3.967392 4.332428 2.797086 3.820449 3.978226 0.000000 2.872280 2.200356 3.185820 3.542924 3.160638 1.109011 2.810630 2.158634 3.701644 3.328478 2.835393 3.962079 3.843629 4.416426 4.110144 1.776117 0.000000 5.766845 2.137498 2.794202 2.692312 4.216423 3.546338 1.111355 4.538147 4.921865 2.163911 2.158908 2.678367 3.730986 2.453520 4.984774 4.105784 3.838360 0.000000 3.527329 3.438203 2.797015 4.241425 2.206481 3.382684 4.166635 2.816056 1.105877 5.525762 3.747358 2.900761 4.753022 5.026751 3.103597 4.454100 3.266612 4.582781 0.000000 2.921074 4.392123 3.519469 4.799816 2.198129 4.000385 5.506333 2.763027 1.103834 6.753144 5.370070 3.853254 4.946320 5.713594 2.520317 4.878173 4.118576 5.936176 1.792279 0.000000 4.156182 4.159002 2.885399 4.347163 2.195840 4.412904 5.070467 3.501976 1.105088 6.517408 4.993882 2.714613 4.767137 5.003208 2.509807 5.408737 4.667353 5.171003 1.788604 1.792682 0.000000 5.334463 2.839368 4.380961 3.907647 5.186137 2.944985 2.200780 4.485841 6.033714 1.106588 2.828523 4.939417 4.369297 4.187834 6.024475 2.800816 2.847414 3.095603 5.575222 6.711151 6.764440 0.000000 6.729968 3.507536 4.830112 4.356409 5.995920 4.246352 2.202807 5.699638 6.754118 1.105724 2.800986 5.037638 5.080315 4.212316 6.834131 4.331311 4.210276 2.509287 6.238186 7.612363 7.262871 1.785437 0.000000 5.859365 2.773933 4.106841 3.150350 5.232707 3.508462 2.203349 4.872000 6.335897 1.105576 3.522763 4.571028 3.634867 3.014425 5.868513 3.329062 3.912125 2.519661 6.098338 7.143441 6.877025 1.788121 1.791206 0.000000 5.010369 2.889617 3.902540 4.401711 4.471768 2.983972 2.208619 4.103139 4.623129 2.814780 1.106552 4.145948 5.138449 4.872639 5.552070 3.653459 2.266129 3.096717 3.789686 5.311582 5.299884 2.636793 3.141807 3.840657 0.000000 6.451761 3.516503 4.357139 4.754849 5.351899 4.254997 2.197697 5.376021 5.503883 2.815598 1.105639 4.218157 5.704466 4.839889 6.375788 4.906924 3.843819 2.482240 4.698684 6.389121 5.891025 3.199197 2.607994 3.823400 1.780637 0.000000 5.256868 2.787704 3.115831 4.023689 3.880008 3.478519 2.204339 4.169092 3.784018 3.523866 1.105889 2.910610 4.959730 4.357587 4.927894 4.425296 3.143877 2.528614 2.960203 4.692469 4.135118 3.839038 3.824924 4.379239 1.790249 1.790070 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,4,6,7,5,3,8,2,1/E:(1,2)/CRV:9.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s2;s2;s1s5s6;s5;s7;s7;s3;s4;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7434369 0.7548023 0.7171737 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= 4697 LenP2D= 16627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.90D-03 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= 142 142 142 142 142 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.935914261047 -465.039326151396 -0.103411890349 -465.137033835672 -0.097707684276 -464.427839519822 0.709194315850 -465.147290448481 -0.719450928659 -465.225436146176 -0.078145697695 -465.225572265736 -0.000136119560 -465.225645400972 -0.000073135236 -465.225651318731 -0.000005917759 -465.225886877983 -0.000235559252 -465.225887213393 -0.000000335410 -465.225887098601 0.000000114792 -465.225887325776 -0.000000227175 -465.225887340057 -0.000000014281 -465.225887340388 -0.000000000332 -465.225887340430 -0.000000000042 -465.225887340445 -0.000000000015 -465.225887340 17 4.627924721170e+02 -2.363030430643e+03 7.941509853432e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090705. IVT= 81892 IEndB= 81892 NGot= 2818572288 MDV= 2766943616 LenX= 2766943616 LenY= 2766923011 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016683. 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= 5.00D-15 1.19D-09 XBig12= 1.08D+02 2.76D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 2.82D+01 1.55D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 3.88D-02 2.21D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 8.29D-06 2.15D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 5.92D-10 1.82D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 2.94D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.154 -1.889 97.985 0.150 1.124 94.764 177.842 5.746 164.718 3.456 9.289 159.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.300S 2017-04-16T22:49:31.000+02:00 -18.75649 -9.98716 -9.91748 -9.91357 -9.91039 -9.90822 -9.90535 -9.89965 -9.89385 -9.88615 -9.88406 -0.95233 -0.81433 -0.72108 -0.69439 -0.66927 -0.61645 -0.59090 -0.54995 -0.52684 -0.48857 -0.47825 -0.43490 -0.42210 -0.39844 -0.39522 -0.37801 -0.37064 -0.36184 -0.35861 -0.35518 -0.34743 -0.33670 -0.32153 -0.30903 -0.30602 -0.30158 -0.29671 -0.28473 -0.24540 -0.23369 -0.19704 -0.06664 0.07040 0.07388 0.08318 0.08962 0.09750 0.10814 0.11509 0.12406 0.12718 0.12813 0.14066 0.14427 0.15103 0.16058 0.16552 0.17164 0.17689 0.17927 0.18550 0.19127 0.20272 0.21546 0.22384 0.23128 0.24672 0.24779 0.25119 0.27011 0.27857 0.28641 0.29236 0.30057 0.30439 0.32809 0.33079 0.34036 0.34095 0.37053 0.38346 0.39701 0.41189 0.42442 0.43167 0.44042 0.45062 0.46011 0.46717 0.47985 0.48696 0.48880 0.53137 0.54050 0.56897 0.59706 0.62458 0.66335 0.68728 0.72234 0.76560 0.76940 0.81543 0.86326 0.87439 0.88368 0.93862 0.95819 0.97564 1.00168 1.01106 1.01544 1.05114 1.05659 1.07175 1.10263 1.11730 1.12583 1.14050 1.15536 1.17466 1.18014 1.21962 1.24420 1.28945 1.32599 1.34872 1.38372 1.42651 1.69795 22.39683 22.50655 22.54798 22.58940 22.62040 22.64726 22.66221 22.67269 22.68174 22.69794 41.55082 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 O 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 -0.178276 0.435035 -0.277331 -0.623568 -0.141527 -0.631265 -0.114337 0.075745 -0.726453 -0.729934 -0.720997 0.244990 0.230378 0.238297 0.245635 0.255043 0.246055 0.190631 0.215966 0.242292 0.223724 0.217632 0.213734 0.224698 0.203855 0.217716 0.222260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.178276 0.435035 -0.032341 -0.154892 0.104108 -0.130168 0.076295 0.075745 -0.044471 -0.073870 -0.077166 0.00000 9.92796305e-01 7.87775618e-01 4.29866546e-01 1.17154403e+02 -1.88895578e+00 9.79851970e+01 1.49558460e-01 1.12439871e+00 9.47643949e+01 -11.8135 -10.9177 -2.5783 -0.0004 -0.0002 0.0005 50.3586 72.1049 95.9017 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 50.2978 71.8084 95.8462 180.5557 205.0982 212.3898 231.3896 244.4453 250.0630 291.9633 322.8589 410.4434 426.6877 454.1473 478.4676 520.8294 588.3345 625.4352 708.5872 739.3807 803.7195 840.4818 868.5806 907.1088 919.8936 933.8455 942.7323 956.7826 985.0552 1021.1793 1037.4865 1047.5058 1050.4190 1074.8468 1110.2491 1129.3180 1146.4194 1163.3155 1173.0080 1216.4124 1235.3389 1249.8359 1276.1078 1300.3024 1309.0236 1336.3571 1372.0325 1379.8508 1384.1386 1399.3565 1426.5152 1460.5694 1466.3178 1473.4917 1474.4340 1477.5485 1484.0200 1488.7974 1653.9979 2958.3103 2971.5144 2974.6967 2979.7836 2984.8912 2999.7619 3047.4175 3063.0683 3069.4395 3071.0335 3072.9493 3074.5748 3076.0363 3091.0840 3125.0236 3175.1784 3.4336 2.8600 2.7660 2.9776 1.5359 1.4336 1.2809 1.6868 1.2494 2.5845 2.2485 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