Gaussian 09 GINC-HCN062 PGARRIDOBARROS opt freq AM64L-G09RevB.01 4-Apr-2024 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 24 24 (5D, 7F) def2TZV RTPSSTPSS def2TZV FOpt #p SCRF(Solvent=Methanol,smd) TPSSTPSS/def2TZV GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 168.14979999999997 0 1 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 Output=anthracene.log nproc=56 MEM=16GB Chk=Anthracene #p SCRF(Solvent=Methanol,smd) TPSSTPSS/def2TZV GFINPUT GFPRINT POP=FUL 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=44,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=3,74=2523/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=3/2,8 6/7=3,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,11=2,16=1,25=1,30=1,70=32205,71=1,72=3,74=2523/1,2,3 4/5=5,16=3/1 5/5=2,7=400,8=3,13=1,38=5,53=3/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.3646 1.4258 1.1 1.4328 1.1005 1.4288 1.3991 1.4328 1.3991 1.3646 1.1005 1.1 1.3991 1.101 1.3991 1.101 1.4287 1.4328 1.4328 1.1005 1.3646 1.4258 1.1 1.3647 1.1 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 120.4466 120.9594 118.5939 120.7635 121.155 118.0813 118.7901 121.7006 119.5092 118.7868 119.5145 121.6986 120.765 118.0759 121.1591 120.4476 118.5627 120.9896 120.9763 119.4985 119.5252 120.9759 119.499 119.5251 119.5096 121.6954 118.7949 119.5142 121.7035 118.7822 118.0746 120.7675 121.1578 120.4489 120.9732 118.5779 120.4423 118.5802 120.9774 120.7641 118.0731 121.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 0.1607 179.9717 -179.854 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.2525 179.7643 179.9308 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 -0.021 0.0639 179.996 -0.0283 -179.98 -179.9193 0.129 -0.0966 179.9991 179.7937 -0.1107 -0.0673 -179.9728 179.8829 -0.0226 -0.1515 179.9003 179.9164 -0.0317 0.0089 -179.9202 179.9133 -0.0159 0.115 -179.9353 -179.9538 -0.0041 179.9107 -0.1009 -0.0189 179.9695 -0.106 -179.9865 179.9455 0.065 -0.1018 179.9569 -179.9786 0.0801 0.078 179.9999 -179.9793 -0.0574 -0.0166 179.9954 -179.9366 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F 24 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 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. Berny optimization. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. 0.01754 0.01761 0.01770 0.01819 0.01820 0.01906 0.01977 0.01978 0.01999 0.02008 0.02100 0.02100 0.02101 0.02115 0.02115 0.02149 0.02149 0.02223 0.02226 0.02346 0.02348 0.12068 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.22000 0.22000 0.22400 0.22575 0.22885 0.23856 0.24465 0.24623 0.25001 0.32077 0.33577 0.33617 0.33629 0.33631 0.33632 0.33681 0.33682 0.33683 0.33697 0.34420 0.35852 0.38570 0.38643 0.39040 0.40235 0.41163 0.41502 0.41824 0.44954 0.45767 0.46967 0.49876 0.49888 0.51338 0.51652 -1.00485019e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.000381 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.460036e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.378 1.4308 1.086 1.4355 1.087 1.454 1.4075 1.4355 1.4075 1.3779 1.087 1.0861 1.4075 1.0879 1.4075 1.0879 1.454 1.4355 1.4355 1.087 1.3779 1.4308 1.0861 1.378 1.086 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 120.5082 120.2244 119.2674 120.8805 120.6222 118.4972 118.607 122.1981 119.1949 118.642 119.1849 122.1732 120.8804 118.5109 120.6087 120.4818 119.2869 120.2312 121.6203 119.2134 119.1663 121.6203 119.1672 119.2125 119.1948 122.1983 118.6069 119.1848 122.1731 118.6421 118.5111 120.8804 120.6085 120.4818 120.2317 119.2866 120.5084 119.2678 120.2238 120.8805 118.4975 120.622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 -0.0077 179.9968 -180.0027 0.0019 -0.0009 -179.9972 179.9941 -0.0022 0.0217 180.004 -179.9827 -0.0005 -0.027 179.9937 179.9902 0.011 -179.9968 0.0072 -0.0146 179.9893 0.0192 -179.986 179.9977 -0.0075 -0.012 179.9893 -179.9905 0.0109 -0.0051 179.9911 180.0002 -0.0036 0.0186 180.0005 -179.9854 -0.0034 0.0159 179.993 -179.9854 -0.0084 -0.0188 -180.0015 -179.9967 0.0207 -179.9908 0.0118 -0.0137 179.989 0.0065 180.0 179.9885 -0.0179 0.0075 -179.992 -179.9991 0.0015 0.0001 -179.9936 179.9996 0.0059 0.0032 -179.9995 179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Methanol 32.613000 1.765709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.364623 0.000000 2.432174 1.432841 0.000000 2.820069 2.462990 1.428777 0.000000 2.422199 2.808827 2.462948 1.432841 0.000000 1.425805 2.422192 2.820023 2.432188 1.364618 0.000000 3.714530 2.473328 1.399097 2.442978 3.741910 4.219003 0.000000 4.219047 3.741976 2.443039 1.399091 2.473299 3.714519 2.807175 0.000000 5.072330 4.255879 2.823415 2.435166 3.754855 4.867350 2.443031 1.399139 0.000000 4.867338 3.754872 2.435168 2.823311 4.255772 5.072250 1.399130 2.442982 1.428733 0.000000 6.162013 4.946686 3.754853 4.255736 5.688385 6.478764 2.473359 3.741848 2.462821 1.432804 0.000000 6.366797 5.054266 4.089942 4.887168 6.294062 6.904923 2.694930 4.617852 3.450361 2.179013 1.100477 0.000000 7.299544 6.162073 4.867377 5.072225 6.478743 7.437418 3.714613 4.218957 2.819932 2.432210 1.364646 2.151121 0.000000 7.437529 6.478925 5.072383 4.867342 6.161988 7.299521 4.219151 3.714540 2.432177 2.820134 2.422193 3.430723 1.425753 0.000000 6.478800 5.688491 4.255837 3.754781 4.946558 6.161932 3.741978 2.473263 1.432797 2.462976 2.808747 3.909163 2.422128 1.364663 0.000000 4.065576 2.706735 2.164834 3.441397 4.625552 4.865249 1.100955 3.908131 3.441607 2.165152 2.707272 2.459979 4.066138 4.865771 4.625885 0.000000 1.099996 2.148625 3.438325 3.919669 3.402773 2.178109 4.618517 5.318737 6.151709 5.856757 7.090866 7.187572 8.282146 8.492856 7.565841 4.785628 0.000000 2.151054 1.100457 2.179105 3.450530 3.909224 3.430697 2.695002 4.618002 4.887353 4.090050 5.054379 4.919486 6.366960 6.905158 6.294227 2.459509 2.499822 0.000000 3.430726 3.909220 3.450460 2.179042 1.100455 2.151091 4.617881 2.694862 4.089920 4.887164 6.294000 7.020966 6.904831 6.366707 5.054090 5.580465 4.320496 5.009569 0.000000 2.177763 3.402539 3.919607 3.438530 2.148935 1.099994 5.318679 4.618786 5.856986 6.151723 7.565875 8.004824 8.492876 8.282334 7.091040 5.942780 2.478192 4.320147 2.500380 0.000000 4.865269 4.625600 3.441443 2.164834 2.706699 4.065544 3.908131 1.100955 2.165159 3.441573 4.625740 5.580640 4.865544 4.066000 2.707114 5.009086 5.942904 5.580560 2.459346 4.785977 0.000000 8.282251 7.091047 5.856898 6.151660 7.565830 8.492819 4.618725 5.318656 3.919540 3.438446 2.148801 2.500135 1.100009 2.177897 3.402626 4.786395 9.231373 7.187887 8.004745 9.558332 5.943161 0.000000 8.492939 7.566021 6.151829 5.856887 7.090980 8.282240 5.318853 4.618690 3.438455 3.919746 3.402686 4.320364 2.177927 1.100014 2.148865 5.943389 9.558336 8.005078 7.187651 9.231601 4.786297 2.478182 0.000000 6.904815 6.294043 4.887161 4.089761 5.053996 6.366564 4.617901 2.694745 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H 1S 2S 3S 24 H 1S 2S 3S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|5 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|7 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|10 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|11 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|12 H 1S|2S|3S|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|14 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|15 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|16 H 1S|2S|3S|17 H 1S|2S|3S|18 H 1S|2S|3S|19 H 1S|2S|3S|20 H 1S|2S|3S|21 H 1S|2S|3S|22 H 1S|2S|3S|23 H 1S|2S|3S|24 H 1S|2S|3S 0.85579 1.11699 0.55130 0.64558 0.03183 0.50046 0.47343 0.35255 0.41014 0.47659 0.46412 0.03172 0.02697 0.18585 0.85583 1.11685 0.54975 0.65394 0.21621 0.50154 0.46768 0.35491 0.41957 0.46984 0.46343 0.09731 0.01771 0.18672 0.85575 1.11684 0.55531 0.58831 0.18916 0.49425 0.48241 0.35739 0.43842 0.43487 0.48713 -0.21203 -0.34314 0.14217 0.85575 1.11684 0.55531 0.58832 0.18878 0.48608 0.49057 0.35739 0.44726 0.42605 0.48716 -0.24872 -0.30634 0.14214 0.85583 1.11685 0.54975 0.65392 0.21682 0.47785 0.49136 0.35491 0.41524 0.47416 0.46348 0.06545 0.04957 0.18664 0.85579 1.11699 0.55131 0.64549 0.03220 0.47628 0.49759 0.35258 0.50356 0.38317 0.46416 0.01528 0.04359 0.18605 0.85584 1.11673 0.54820 0.66085 0.36488 0.48905 0.47808 0.35730 0.41654 0.47234 0.46452 0.19309 0.04541 0.18936 0.85584 1.11673 0.54820 0.66085 0.36490 0.48904 0.47809 0.35729 0.41660 0.47228 0.46451 0.19306 0.04559 0.18936 0.85575 1.11684 0.55531 0.58830 0.18924 0.49423 0.48243 0.35740 0.43844 0.43486 0.48714 -0.21207 -0.34314 0.14214 0.85575 1.11684 0.55531 0.58832 0.18864 0.48610 0.49055 0.35740 0.44726 0.42607 0.48717 -0.24873 -0.30668 0.14214 0.85583 1.11685 0.54975 0.65392 0.21684 0.47786 0.49135 0.35491 0.41523 0.47416 0.46348 0.06548 0.04964 0.18663 0.27579 0.44147 0.11455 0.85579 1.11699 0.55131 0.64549 0.03217 0.47627 0.49760 0.35258 0.50356 0.38316 0.46415 0.01534 0.04363 0.18602 0.85579 1.11699 0.55130 0.64558 0.03193 0.50043 0.47344 0.35256 0.41018 0.47656 0.46412 0.03157 0.02696 0.18587 0.85583 1.11685 0.54975 0.65394 0.21620 0.50151 0.46769 0.35492 0.41960 0.46981 0.46344 0.09717 0.01769 0.18673 0.27483 0.44243 0.11293 0.27650 0.44071 0.12798 0.27579 0.44143 0.11445 0.27579 0.44146 0.11455 0.27650 0.44077 0.12798 0.27483 0.44243 0.11292 0.27650 0.44077 0.12798 0.27649 0.44071 0.12800 0.27578 0.44144 0.11443 Mulliken atomic 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 C C C C C C C C C C C H C C C H H H H H H H H H -0.123324 -0.371286 0.413177 0.413415 -0.371833 -0.124046 -0.652172 -0.652344 0.413135 0.413878 -0.371940 0.168196 -0.124075 -0.123290 -0.371128 0.169812 0.154815 0.168332 0.168202 0.154748 0.169826 0.154754 0.154801 0.168348 0.00000 -0.0003 -0.0003 0.0056 0.0056 -68.6521 -68.7545 -88.6455 0.1064 0.0741 -0.0608 6.6986 6.5962 -13.2948 0.1064 0.0741 -0.0608 75.7942 170.6642 -2.2870 25.1210 56.7308 -0.4639 32.6234 73.3499 -0.4868 0.0259 -2280.7829 -1501.4849 -101.3529 -503.0130 -0.8920 -525.6248 0.7229 -2.4503 1.7436 -620.7218 -506.2167 -336.2552 0.2941 -0.7299 -223.4173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378000 0.000000 2.447480 1.435518 0.000000 2.840496 2.484658 1.453990 0.000000 2.438497 2.829379 2.485055 1.435456 0.000000 1.430842 2.438874 2.841163 2.447368 1.377935 0.000000 3.742001 2.488985 1.407512 2.468131 3.767458 4.248421 0.000000 4.247747 3.767122 2.467994 1.407499 2.488622 3.741685 2.826885 0.000000 5.112394 4.290263 2.855327 2.457528 3.780513 4.904884 2.467995 1.407511 0.000000 4.904993 3.780764 2.457528 2.855552 4.290442 5.112840 1.407499 2.468132 1.453991 0.000000 6.204462 4.977606 3.780514 4.290443 5.725617 6.522751 2.488621 3.767460 2.485058 1.435457 0.000000 6.416347 5.092696 4.117258 4.922244 6.331895 6.952062 2.714086 4.638165 3.465232 2.175271 1.087029 0.000000 7.352321 6.204526 4.904884 5.112841 6.522753 7.490482 3.741684 4.248424 2.841167 2.447368 1.377934 2.146080 0.000000 7.490031 6.522423 5.112393 4.904994 6.204464 7.352322 4.247745 3.742003 2.447481 2.840494 2.438496 3.429861 1.430843 0.000000 6.522426 5.725491 4.290263 3.780766 4.977609 6.204529 3.767122 2.488988 1.435519 2.484658 2.829381 3.916408 2.438877 1.378000 0.000000 4.087683 2.716351 2.158504 3.454445 4.640385 4.885567 1.087857 3.914742 3.454027 2.157983 2.714986 2.485783 4.086302 4.884066 4.639509 0.000000 1.086021 2.141262 3.434250 3.926334 3.411357 2.178562 4.626637 5.333683 6.175814 5.875313 7.114231 7.219943 8.316599 8.528138 7.593678 4.791450 0.000000 2.146258 1.087001 2.175149 3.464831 3.916378 3.430204 2.714391 4.637857 4.922110 4.117526 5.092671 4.973038 6.416333 6.951678 6.331749 2.487255 2.478382 0.000000 3.429863 3.916407 3.465228 2.175268 1.087029 2.146082 4.638162 2.714084 4.117256 4.922241 6.331894 7.054528 6.952063 6.416347 5.092697 5.587221 4.314383 5.003404 0.000000 2.178824 3.411837 3.927061 3.434243 2.141325 1.086081 5.334418 4.626355 5.875217 6.176294 7.594051 8.037723 8.528636 8.316644 7.114321 5.952517 2.493075 4.314851 2.478253 0.000000 4.884082 4.639518 3.454033 2.157993 2.715003 4.086319 3.914742 1.087857 2.158494 3.454439 4.640379 5.587217 4.885558 4.087671 2.716339 5.002599 5.950921 5.586469 2.485800 4.790013 0.000000 8.316646 7.114321 5.875220 6.176297 7.594053 8.528638 4.626358 5.334421 3.927065 3.434245 2.141329 2.478256 1.086081 2.178821 3.411836 4.789999 9.246971 7.219946 8.037724 9.577428 5.952507 0.000000 8.528136 7.593674 6.175811 5.875309 7.114228 8.316596 5.333682 4.626633 3.434247 3.926332 3.411359 4.314385 2.178568 1.086021 2.141256 5.950907 9.576876 8.037281 7.219939 9.246965 4.791430 2.493078 0.000000 6.951688 6.331755 4.922116 4.117534 5.092682 6.416343 4.637860 2.714399 2.175153 3.464834 3.916380 5.003406 3.430205 2.146257 1.087001 5.586464 8.037291 7.054365 4.973047 7.219953 2.487247 4.314848 2.478370 0.000000 2.1229588 0.4474075 0.3695301 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1524 NPtTot= 194032 NUsed= 205025 NTot= 205057 NSgBfM= 220 220 220 220 220 NAtAll= 24 24. 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. Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1524 NPtTot= 194616 NUsed= 205609 NTot= 205641 NSgBfM= 220 220 220 220 220 NAtAll= 24 24. 1 -1.26557119e-04 -1.03572630e-04 2.19606352e-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 6 6 6 6 6 6 6 6 6 6 6 1 6 6 6 1 1 1 1 1 1 1 1 1 -0.013177250 -0.012234861 -0.000006237 0.012704672 -0.010638190 0.000266025 0.003468258 -0.012881241 -0.000114138 -0.009687230 0.009201029 0.000046254 -0.003098182 0.016296785 -0.000156496 -0.017203678 -0.005645074 -0.000114277 0.006376797 -0.010873990 0.000080410 -0.006397982 0.010850780 0.000009886 -0.003531659 0.012907232 -0.000035741 0.009689121 -0.009240054 -0.000072045 0.003117112 -0.016313127 0.000199700 -0.003571928 0.007446727 -0.000086364 0.017213616 0.005565798 -0.000006714 0.013178982 0.012248429 0.000137307 -0.012677009 0.010676340 -0.000142906 -0.004102386 0.007140932 -0.000021034 0.005407032 0.006786242 -0.000055034 -0.004718333 0.006774167 -0.000043553 0.003568053 -0.007434192 0.000074081 0.008527730 0.001505438 0.000058560 0.004154456 -0.007110823 0.000007066 -0.008538639 -0.001473094 -0.000039706 -0.005444547 -0.006777356 -0.000055943 0.004742992 -0.006777894 0.000070900 0.017213616 0.007586939 (Enter /usr/local/apps/g09/l716.exe) Closed 1 1 1 -539.663688767288 -539.663700615627 -0.000011848339 -539.663700621345 -0.000000005718 -539.663700661192 -0.000000039847 -539.663700682020 -0.000000020829 -539.663700682364 -0.000000000343 -539.663700682401 -0.000000000038 -539.663700682395 0.000000000007 -539.663700682 8 0.6729e-08 2.0042 5.374162641099e+02 -2.776014140551e+03 9.369685914432e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205380 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=337455161. IEnd= 390814 IEndB= 390814 NGot= 2147483648 MDV= 1818161023 LenX= 1818161023 LenY= 1818109506 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. (Enter /usr/local/apps/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.008605 -10.008602 -10.008390 -10.008382 -9.997045 -9.997028 -9.995954 -9.995952 -9.995949 -9.995948 -9.995012 -9.995011 -9.994749 -9.994749 -0.824865 -0.794913 -0.748277 -0.730885 -0.699905 -0.687546 -0.654019 -0.598526 -0.570290 -0.554920 -0.545852 -0.496694 -0.480359 -0.463278 -0.423750 -0.422809 -0.410204 -0.406762 -0.385596 -0.377229 -0.369174 -0.369099 -0.351128 -0.339823 -0.332944 -0.309462 -0.298811 -0.289175 -0.279207 -0.275254 -0.236848 -0.225778 -0.180578 -0.089050 -0.042094 -0.028287 0.001161 0.027435 0.058084 0.060718 0.063549 0.088900 0.088919 0.105870 0.106321 0.107427 0.116458 0.119885 0.127298 0.132532 0.135058 0.160109 0.172169 0.178598 0.179914 0.185042 0.198836 0.203849 0.213161 0.214148 0.217451 0.236094 0.238879 0.247187 0.247314 0.250006 0.256627 0.257163 0.260666 0.269430 0.280318 0.284820 0.285970 0.296763 0.297650 0.305622 0.325928 0.327211 0.332495 0.342184 0.345380 0.346990 0.361812 0.364042 0.365550 0.377755 0.383888 0.387302 0.387654 0.400942 0.415057 0.420854 0.421485 0.428672 0.433786 0.446024 0.460219 0.464581 0.471957 0.476870 0.485621 0.486400 0.494889 0.498322 0.500814 0.517748 0.527401 0.535332 0.564200 0.588858 0.592205 0.623569 0.630945 0.637994 0.639037 0.663741 0.666756 0.676537 0.686672 0.701631 0.706565 0.720967 0.747442 0.761671 0.765751 0.788292 0.791325 0.799822 0.851245 0.879301 0.892177 0.922365 1.145505 1.316213 1.355996 1.369880 1.376451 1.403839 1.406251 1.416588 1.423477 1.424683 1.430377 1.433708 1.441532 1.449614 1.481398 1.487540 1.490011 1.490016 1.505357 1.510710 1.521124 1.540936 1.543913 1.553035 1.553311 1.593194 1.602098 1.604743 1.606304 1.615213 1.625221 1.652246 1.663908 1.669753 1.693320 1.705152 1.708457 1.712050 1.717081 1.738662 1.764253 1.811836 1.857836 1.921005 1.936846 1.940537 2.000576 2.036267 2.056402 2.063777 2.089939 2.098952 2.129101 2.142859 2.335258 2.350633 2.457978 2.476565 2.543511 2.609406 2.609520 2.626449 2.668545 2.770252 2.785577 2.845666 20.884753 21.078154 21.272621 21.500363 21.519957 21.545893 21.736424 21.798097 21.858370 21.921553 21.975288 21.994774 22.104621 22.206627 15.974383 15.974814 15.976129 15.976320 15.974047 15.975206 15.973813 15.973833 15.973783 15.973979 15.974928 15.974979 15.977169 15.977169 1.451234 1.475517 1.518165 1.578197 1.603603 1.651286 1.650780 1.529169 1.567161 1.264752 1.513600 1.557763 1.111190 1.139530 1.489272 1.358547 1.243080 1.415717 1.263405 1.272314 1.561789 0.904119 1.375033 1.451456 0.953923 1.413786 1.642654 1.446992 1.042127 1.072644 1.129911 1.176469 1.232391 1.334433 1.426913 1.400422 1.288900 1.524278 0.666119 0.662730 0.647958 0.680745 0.645317 0.686853 1.691998 0.736708 0.754511 0.516764 0.923457 1.191260 0.472142 0.725184 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-0.16637 0.34472 -0.09859 0.45681 1 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 2 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 3 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 4 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 5 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 6 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 7 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 8 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 10 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 11 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 12 H 1S 2S 3S 13 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 14 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 15 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 16 H 1S 2S 3S 17 H 1S 2S 3S 18 H 1S 2S 3S 19 H 1S 2S 3S 20 H 1S 2S 3S 21 H 1S 2S 3S 22 H 1S 2S 3S 23 H 1S 2S 3S 24 H 1S 2S 3S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|5 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|7 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|10 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|11 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|12 H 1S|2S|3S|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|14 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|15 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|16 H 1S|2S|3S|17 H 1S|2S|3S|18 H 1S|2S|3S|19 H 1S|2S|3S|20 H 1S|2S|3S|21 H 1S|2S|3S|22 H 1S|2S|3S|23 H 1S|2S|3S|24 H 1S|2S|3S 0.85578 1.11704 0.55094 0.64848 0.03380 0.49592 0.47577 0.35059 0.41202 0.47564 0.46318 0.03372 0.02539 0.18836 0.85581 1.11689 0.54935 0.65697 0.20728 0.49723 0.47024 0.35331 0.42233 0.46942 0.46336 0.09775 0.01807 0.18870 0.85573 1.11697 0.55281 0.59821 0.18730 0.48856 0.47555 0.35532 0.43760 0.43653 0.48458 -0.20993 -0.32283 0.14630 0.85573 1.11697 0.55282 0.59820 0.18750 0.48219 0.48196 0.35531 0.44549 0.42864 0.48459 -0.24013 -0.29148 0.14630 0.85582 1.11689 0.54936 0.65694 0.20755 0.47637 0.49115 0.35331 0.41776 0.47398 0.46339 0.06476 0.05110 0.18859 0.85578 1.11704 0.55094 0.64845 0.03405 0.47950 0.49220 0.35061 0.50065 0.38697 0.46320 0.01820 0.04142 0.18856 0.85582 1.11679 0.54772 0.66360 0.35546 0.48573 0.47896 0.35635 0.42088 0.47229 0.46521 0.18224 0.04176 0.19085 0.85582 1.11679 0.54772 0.66360 0.35545 0.48573 0.47896 0.35635 0.42088 0.47229 0.46521 0.18225 0.04176 0.19085 0.85573 1.11697 0.55281 0.59821 0.18730 0.48856 0.47555 0.35532 0.43760 0.43653 0.48458 -0.20993 -0.32283 0.14630 0.85573 1.11697 0.55282 0.59820 0.18750 0.48219 0.48196 0.35531 0.44549 0.42864 0.48459 -0.24013 -0.29147 0.14630 0.85582 1.11689 0.54936 0.65694 0.20755 0.47637 0.49115 0.35331 0.41776 0.47398 0.46339 0.06476 0.05110 0.18859 0.28024 0.43805 0.11107 0.85578 1.11704 0.55094 0.64845 0.03405 0.47950 0.49220 0.35061 0.50065 0.38697 0.46320 0.01820 0.04142 0.18855 0.85578 1.11704 0.55094 0.64849 0.03380 0.49592 0.47577 0.35059 0.41202 0.47564 0.46318 0.03372 0.02539 0.18837 0.85581 1.11689 0.54935 0.65697 0.20728 0.49723 0.47024 0.35331 0.42233 0.46942 0.46336 0.09775 0.01807 0.18870 0.27926 0.43960 0.11164 0.28112 0.43735 0.12279 0.28025 0.43806 0.11103 0.28024 0.43805 0.11107 0.28109 0.43740 0.12272 0.27926 0.43960 0.11164 0.28109 0.43740 0.12272 0.28112 0.43735 0.12279 0.28025 0.43806 0.11103 Mulliken atomic 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 C C C C C C C C C C C H C C C H H H H H H H H H -0.126651 -0.366721 0.397305 0.395935 -0.366968 -0.127563 -0.633652 -0.633646 0.397303 0.395925 -0.366967 0.170638 -0.127562 -0.126653 -0.366724 0.169494 0.158740 0.170661 0.170639 0.158786 0.169493 0.158786 0.158740 0.170661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 15 C C C C C C C C C C C C C C 0.032090 -0.196060 0.397305 0.395935 -0.196330 0.031223 -0.464159 -0.464153 0.397303 0.395925 -0.196329 0.031225 0.032087 -0.196063 0.00000 2.92206403e-06 2.50268840e-06 -5.69906961e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0001 0.0001 -68.0596 -68.3060 -88.8941 0.2109 0.0727 -0.0560 7.0269 6.7806 -13.8075 0.2109 0.0727 -0.0560 75.1406 169.5656 -2.4088 24.7886 56.1625 -0.6748 32.7155 73.5569 -0.5235 -0.0392 -2294.8516 -1504.5249 -102.1581 -509.4739 -0.7104 -526.9011 0.7908 -2.4731 1.8414 -625.5748 -512.5373 -339.3660 0.5523 -0.6253 -226.4464 0 -539.6637007 6.729E-9 4.037E-5 5.224359,5.0411828,-10.2655418,0.15679,0.054065,-0.0416356 C01 [X(C14H10)] 0.0000029 0.0000025 -0.000057 0.000001283 0.000091980 0.000001558 -0.000017330 0.000064540 -0.000004957 -0.000025050 0.000016739 0.000002553 0.000004151 -0.000031694 -0.000006776 0.000043611 -0.000056022 0.000004585 0.000086152 -0.000049072 -0.000001201 -0.000033854 0.000062481 -0.000000772 0.000035565 -0.000061272 0.000002813 0.000026609 -0.000017619 -0.000003460 -0.000004708 0.000032506 0.000004522 -0.000043624 0.000056041 -0.000002846 0.000044305 -0.000056896 0.000002585 -0.000086342 0.000051200 0.000004271 -0.000002592 -0.000091494 -0.000001428 0.000017471 -0.000065457 0.000003342 0.000039225 -0.000064221 -0.000000542 -0.000001390 -0.000061590 0.000000038 0.000034715 -0.000069573 -0.000002113 -0.000044642 0.000056561 -0.000001699 -0.000051084 0.000016994 -0.000002019 -0.000040894 0.000063253 -0.000000069 0.000051124 -0.000017750 -0.000000160 0.000002336 0.000061012 0.000002721 -0.000035038 0.000069354 -0.000000944 168.14979999999997 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-HCN062 PGARRIDOBARROS opt freq AM64L-G09RevB.01 RTPSSTPSS def2TZV Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSTPSS/def2TZV Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24C3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; opt freq Redundant internal coordinates taken from checkpoint file: 0 1 C C C C C C C C C C C H C C C H H H H H H H H H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745744266 -1.7965844275 -1.0586909397 -1.7957763553 -3.2304996881 -3.8998341405 0.3484683728 -1.0844978176 0.3226611168 1.0597477359 2.4944726551 3.0433873814 3.163809451 2.4385495249 1.0605581072 0.9002494903 -3.7221129386 -1.2437471939 -3.7794130372 -4.9856817161 -1.6362643045 4.2496574277 2.9860811935 0.507726289 -3.3070648963 -3.3083027733 -2.0769526601 -0.823654045 -0.8692185728 -2.0736665773 -2.0458530074 0.3908977811 0.4219981612 -0.8313017811 -0.7857408996 -1.7239866077 0.4187048408 1.6521046444 1.6533473343 -2.9833761272 -4.2449576534 -4.2442085822 0.0690276104 -2.095840208 1.3284294813 0.4408837639 2.5900014327 2.5892571814 0.0057124884 0.0107453598 0.0099041339 0.0041008761 -0.0011411105 -0.0003086541 0.0148681778 0.0033501819 0.0083301299 0.0140466434 0.0190579654 0.0235183093 0.0181151515 0.0122586208 0.0074804823 0.0193876524 0.0063621445 0.0153748962 -0.005707818 -0.0041644314 -0.0011690629 0.0218103527 0.0115094076 0.0030201029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.378 1.4308 1.086 1.4355 1.087 1.454 1.4075 1.4355 1.4075 1.3779 1.087 1.0861 1.4075 1.0879 1.4075 1.0879 1.454 1.4355 1.4355 1.087 1.3779 1.4308 1.0861 1.378 1.086 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 120.5082 120.2244 119.2674 120.8805 120.6222 118.4972 118.607 122.1981 119.1949 118.642 119.1849 122.1732 120.8804 118.5109 120.6087 120.4818 119.2869 120.2312 121.6203 119.2134 119.1663 121.6203 119.1672 119.2125 119.1948 122.1983 118.6069 119.1848 122.1731 118.6421 118.5111 120.8804 120.6085 120.4818 120.2317 119.2866 120.5084 119.2678 120.2238 120.8805 118.4975 120.622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 -0.0077 179.9968 179.9973 0.0019 -0.0009 -179.9972 179.9941 -0.0022 0.0217 -179.996 -179.9827 -0.0005 -0.027 179.9937 179.9902 0.011 -179.9968 0.0072 -0.0146 179.9893 0.0192 -179.986 179.9977 -0.0075 -0.012 179.9893 -179.9905 0.0109 -0.0051 179.9911 -179.9998 -0.0036 0.0186 -179.9995 -179.9854 -0.0034 0.0159 179.993 -179.9854 -0.0084 -0.0188 179.9985 -179.9967 0.0207 -179.9908 0.0118 -0.0137 179.989 0.0065 -180.0 179.9885 -0.0179 0.0075 -179.992 -179.9991 0.0015 0.0001 -179.9936 179.9996 0.0059 0.0032 -179.9995 179.9968 -0.0059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01242 0.01297 0.01352 0.01468 0.01491 0.01533 0.01591 0.01885 0.01898 0.02043 0.02046 0.02073 0.02099 0.02129 0.02268 0.02295 0.02389 0.02528 0.02531 0.02718 0.02788 0.10617 0.10697 0.11014 0.11181 0.11461 0.11720 0.12325 0.12416 0.12454 0.12470 0.16949 0.17307 0.17878 0.18264 0.18958 0.19234 0.19720 0.19821 0.19892 0.23659 0.24970 0.28922 0.32851 0.32963 0.33048 0.34058 0.34116 0.34336 0.34405 0.34524 0.34534 0.34541 0.34701 0.34714 0.34758 0.36991 0.37453 0.38054 0.38935 0.42506 0.45047 0.46163 0.46246 0.47670 0.47995 Angle between quadratic step and forces= 37.22 degrees. 1 2 0.00012635 0.00000001 0.00000001 0.00000000 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 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 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 2.60404 2.70390 2.05228 2.71274 2.05413 2.74764 2.65981 2.71262 2.65979 2.60392 2.05419 2.05240 2.65979 2.05575 2.65981 2.05575 2.74764 2.71274 2.71262 2.05419 2.60392 2.70390 2.05240 2.60404 2.05228 2.05413 2.10327 2.09831 2.08161 2.10976 2.10525 2.06817 2.07008 2.13276 2.08034 2.07069 2.08017 2.13232 2.10976 2.06841 2.10502 2.10280 2.08195 2.09843 2.12267 2.08067 2.07984 2.12267 2.07986 2.08065 2.08034 2.13276 2.07008 2.08017 2.13232 2.07070 2.06841 2.10976 2.10502 2.10280 2.09844 2.08194 2.10327 2.08162 2.09830 2.10976 2.06817 2.10525 -0.00013 3.14154 3.14155 0.00003 -0.00002 -3.14154 3.14149 -0.00004 0.00038 -3.14152 -3.14129 -0.00001 -0.00047 3.14148 3.14142 0.00019 -3.14154 0.00013 -0.00026 3.14141 0.00033 -3.14135 3.14155 -0.00013 -0.00021 3.14141 -3.14143 0.00019 -0.00009 3.14144 -3.14159 -0.00006 0.00032 -3.14158 -3.14134 -0.00006 0.00028 3.14147 -3.14134 -0.00015 -0.00033 3.14157 -3.14154 0.00036 -3.14143 0.00021 -0.00024 3.14140 0.00011 -3.14159 3.14139 -0.00031 0.00013 -3.14145 -3.14158 0.00003 0.00000 -3.14148 3.14159 0.00010 0.00006 -3.14158 3.14154 -0.00010 -0.00001 -0.00003 0.00005 -0.00002 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 0.00005 -0.00001 0.00008 -0.00001 0.00008 -0.00003 -0.00002 -0.00002 0.00007 -0.00001 -0.00003 0.00005 -0.00001 0.00005 0.00007 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00015 -0.00006 0.00021 -0.00007 -0.00001 -0.00005 -0.00001 0.00001 0.00021 0.00015 -0.00001 0.00022 -0.00001 0.00022 -0.00007 -0.00006 -0.00005 0.00021 0.00001 -0.00013 0.00015 0.00001 0.00015 0.00021 0.00001 -0.00023 0.00022 -0.00002 -0.00007 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00021 -0.00022 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00002 -0.00006 0.00001 -0.00023 0.00022 0.00000 0.00021 -0.00022 -0.00002 0.00009 -0.00007 0.00010 0.00004 0.00007 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00014 -0.00015 -0.00008 -0.00009 0.00012 0.00002 0.00012 0.00003 0.00004 0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00005 0.00009 -0.00001 -0.00001 -0.00011 -0.00011 0.00000 0.00001 -0.00004 -0.00003 -0.00010 -0.00006 -0.00006 -0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00011 0.00007 0.00003 0.00000 -0.00008 -0.00011 0.00000 -0.00003 -0.00007 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00002 0.00007 0.00004 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00006 0.00001 -0.00013 0.00015 -0.00006 0.00021 -0.00007 -0.00001 -0.00005 -0.00001 0.00001 0.00021 0.00015 -0.00001 0.00022 -0.00001 0.00022 -0.00007 -0.00006 -0.00005 0.00021 0.00001 -0.00013 0.00015 0.00001 0.00015 0.00021 0.00001 -0.00023 0.00022 -0.00002 -0.00007 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00021 -0.00022 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00002 -0.00006 0.00001 -0.00023 0.00022 0.00000 0.00021 -0.00022 -0.00002 0.00009 -0.00007 0.00010 0.00004 0.00007 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00014 -0.00015 -0.00008 -0.00009 0.00012 0.00002 0.00012 0.00003 0.00004 0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00005 0.00009 -0.00001 -0.00001 -0.00011 -0.00011 0.00000 0.00001 -0.00004 -0.00003 -0.00010 -0.00006 -0.00006 -0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00011 0.00007 0.00003 0.00000 -0.00008 -0.00011 0.00000 -0.00003 -0.00007 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00002 0.00007 0.00004 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00006 2.60405 2.70377 2.05244 2.71268 2.05435 2.74758 2.65980 2.71257 2.65978 2.60393 2.05440 2.05255 2.65978 2.05597 2.65980 2.05597 2.74758 2.71268 2.71257 2.05440 2.60393 2.70377 2.05255 2.60405 2.05244 2.05435 2.10327 2.09808 2.08183 2.10975 2.10518 2.06826 2.07010 2.13274 2.08035 2.07070 2.08017 2.13232 2.10974 2.06849 2.10496 2.10282 2.08216 2.09821 2.12267 2.08066 2.07986 2.12267 2.07986 2.08066 2.08035 2.13274 2.07010 2.08017 2.13232 2.07070 2.06849 2.10974 2.10496 2.10282 2.09821 2.08216 2.10327 2.08183 2.09808 2.10975 2.06826 2.10518 -0.00004 3.14157 -3.14157 0.00005 -0.00004 -3.14157 3.14149 -0.00004 0.00024 3.14151 -3.14137 -0.00010 -0.00036 3.14150 3.14154 0.00022 -3.14150 0.00013 -0.00022 3.14140 0.00029 -3.14136 -3.14158 -0.00004 -0.00022 3.14140 -3.14154 0.00008 -0.00009 3.14144 3.14156 -0.00009 0.00022 3.14154 -3.14140 -0.00008 0.00022 3.14150 -3.14140 -0.00013 -0.00022 -3.14154 -3.14150 0.00036 -3.14151 0.00010 -0.00024 3.14137 0.00004 3.14158 3.14136 -0.00029 0.00009 -3.14144 -3.14156 0.00009 0.00004 -3.14149 3.14157 0.00004 0.00004 -3.14157 3.14157 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.000419 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.817030e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.378 1.4308 1.086 1.4355 1.087 1.454 1.4075 1.4355 1.4075 1.3779 1.087 1.0861 1.4075 1.0879 1.4075 1.0879 1.454 1.4355 1.4355 1.087 1.3779 1.4308 1.0861 1.378 1.086 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 120.5082 120.2244 119.2674 120.8805 120.6222 118.4972 118.607 122.1981 119.1949 118.642 119.1849 122.1732 120.8804 118.5109 120.6087 120.4818 119.2869 120.2312 121.6203 119.2134 119.1663 121.6203 119.1672 119.2125 119.1948 122.1983 118.6069 119.1848 122.1731 118.6421 118.5111 120.8804 120.6085 120.4818 120.2317 119.2866 120.5084 119.2678 120.2238 120.8805 118.4975 120.622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 -0.0077 179.9968 -180.0027 0.0019 -0.0009 -179.9972 179.9941 -0.0022 0.0217 180.004 -179.9827 -0.0005 -0.027 179.9937 179.9902 0.011 -179.9968 0.0072 -0.0146 179.9893 0.0192 -179.986 -180.0023 -0.0075 -0.012 179.9893 -179.9905 0.0109 -0.0051 179.9911 180.0002 -0.0036 0.0186 180.0005 -179.9854 -0.0034 0.0159 179.993 -179.9854 -0.0084 -0.0188 -180.0015 -179.9967 0.0207 -179.9908 0.0118 -0.0137 179.989 0.0065 180.0 179.9885 -0.0179 0.0075 -179.992 -179.9991 0.0015 0.0001 -179.9936 179.9996 0.0059 0.0032 -179.9995 179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZV (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 PCM SMD-Coulomb. Total charges None Matrix inversion Methanol 32.613000 1.765709 0.000000 1.378000 0.000000 2.447480 1.435518 0.000000 2.840496 2.484658 1.453990 0.000000 2.438497 2.829379 2.485055 1.435456 0.000000 1.430842 2.438874 2.841163 2.447368 1.377935 0.000000 3.742001 2.488985 1.407512 2.468131 3.767458 4.248421 0.000000 4.247747 3.767122 2.467994 1.407499 2.488622 3.741685 2.826885 0.000000 5.112394 4.290263 2.855327 2.457528 3.780513 4.904884 2.467995 1.407511 0.000000 4.904993 3.780764 2.457528 2.855552 4.290442 5.112840 1.407499 2.468132 1.453991 0.000000 6.204462 4.977606 3.780514 4.290443 5.725617 6.522751 2.488621 3.767460 2.485058 1.435457 0.000000 6.416347 5.092696 4.117258 4.922244 6.331895 6.952062 2.714086 4.638165 3.465232 2.175271 1.087029 0.000000 7.352321 6.204526 4.904884 5.112841 6.522753 7.490482 3.741684 4.248424 2.841167 2.447368 1.377934 2.146080 0.000000 7.490031 6.522423 5.112393 4.904994 6.204464 7.352322 4.247745 3.742003 2.447481 2.840494 2.438496 3.429861 1.430843 0.000000 6.522426 5.725491 4.290263 3.780766 4.977609 6.204529 3.767122 2.488988 1.435519 2.484658 2.829381 3.916408 2.438877 1.378000 0.000000 4.087683 2.716351 2.158504 3.454445 4.640385 4.885567 1.087857 3.914742 3.454027 2.157983 2.714986 2.485783 4.086302 4.884066 4.639509 0.000000 1.086021 2.141262 3.434250 3.926334 3.411357 2.178562 4.626637 5.333683 6.175814 5.875313 7.114231 7.219943 8.316599 8.528138 7.593678 4.791450 0.000000 2.146258 1.087001 2.175149 3.464831 3.916378 3.430204 2.714391 4.637857 4.922110 4.117526 5.092671 4.973038 6.416333 6.951678 6.331749 2.487255 2.478382 0.000000 3.429863 3.916407 3.465228 2.175268 1.087029 2.146082 4.638162 2.714084 4.117256 4.922241 6.331894 7.054528 6.952063 6.416347 5.092697 5.587221 4.314383 5.003404 0.000000 2.178824 3.411837 3.927061 3.434243 2.141325 1.086081 5.334418 4.626355 5.875217 6.176294 7.594051 8.037723 8.528636 8.316644 7.114321 5.952517 2.493075 4.314851 2.478253 0.000000 4.884082 4.639518 3.454033 2.157993 2.715003 4.086319 3.914742 1.087857 2.158494 3.454439 4.640379 5.587217 4.885558 4.087671 2.716339 5.002599 5.950921 5.586469 2.485800 4.790013 0.000000 8.316646 7.114321 5.875220 6.176297 7.594053 8.528638 4.626358 5.334421 3.927065 3.434245 2.141329 2.478256 1.086081 2.178821 3.411836 4.789999 9.246971 7.219946 8.037724 9.577428 5.952507 0.000000 8.528136 7.593674 6.175811 5.875309 7.114228 8.316596 5.333682 4.626633 3.434247 3.926332 3.411359 4.314385 2.178568 1.086021 2.141256 5.950907 9.576876 8.037281 7.219939 9.246965 4.791430 2.493078 0.000000 6.951688 6.331755 4.922116 4.117534 5.092682 6.416343 4.637860 2.714399 2.175153 3.464834 3.916380 5.003406 3.430205 2.146257 1.087001 5.586464 8.037291 7.054365 4.973047 7.219953 2.487247 4.314848 2.478370 0.000000 2.1229588 0.4474075 0.3695301 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. Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1524 NPtTot= 194616 NUsed= 205609 NTot= 205641 NSgBfM= 220 220 220 220 220 NAtAll= 24 24. 1 Closed 1 1 1 -539.663700682399 -539.663700682 1 0.4319e-08 2.0042 5.374162670975e+02 -2.776014139028e+03 9.369685869323e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 205380 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=337455161. IEnd= 390814 IEndB= 390814 NGot= 2147483648 MDV= 1818161023 LenX= 1818161023 LenY= 1818109506 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 24. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483352. G2DrvN: will do 25 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=1. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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= 2147483404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329806852. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. 72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 7.91D+02 1.75D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 9.59D+01 1.97D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 4.15D-01 1.08D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 4.11D-04 2.37D-03. 72 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 3.87D-07 8.01D-05. 31 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 9.53D-11 1.11D-06. 9 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 4.46D-13 1.89D-07. 4 vectors produced by pass 7 Test12= 1.12D-14 1.33D-09 XBig12= 1.24D-14 2.03D-08. 1 vectors produced by pass 8 Test12= 1.12D-14 1.33D-09 XBig12= 7.88D-17 1.50D-09. Inverted reduced A of dimension 405 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.008605 -10.008602 -10.008390 -10.008382 -9.997045 -9.997029 -9.995954 -9.995952 -9.995949 -9.995948 -9.995012 -9.995011 -9.994749 -9.994749 -0.824865 -0.794913 -0.748277 -0.730885 -0.699905 -0.687546 -0.654019 -0.598526 -0.570290 -0.554920 -0.545852 -0.496694 -0.480359 -0.463278 -0.423750 -0.422810 -0.410204 -0.406762 -0.385596 -0.377229 -0.369174 -0.369099 -0.351128 -0.339823 -0.332944 -0.309462 -0.298811 -0.289175 -0.279207 -0.275254 -0.236848 -0.225778 -0.180578 -0.089050 -0.042094 -0.028287 0.001161 0.027435 0.058084 0.060718 0.063549 0.088900 0.088919 0.105870 0.106321 0.107427 0.116458 0.119885 0.127298 0.132532 0.135058 0.160109 0.172169 0.178598 0.179914 0.185042 0.198836 0.203849 0.213161 0.214148 0.217451 0.236094 0.238879 0.247187 0.247314 0.250006 0.256627 0.257163 0.260666 0.269430 0.280318 0.284820 0.285970 0.296763 0.297650 0.305622 0.325928 0.327211 0.332495 0.342184 0.345380 0.346990 0.361812 0.364042 0.365550 0.377755 0.383888 0.387302 0.387654 0.400942 0.415057 0.420854 0.421485 0.428672 0.433786 0.446024 0.460219 0.464581 0.471957 0.476870 0.485621 0.486400 0.494888 0.498322 0.500814 0.517748 0.527401 0.535332 0.564200 0.588858 0.592205 0.623569 0.630945 0.637994 0.639037 0.663741 0.666756 0.676537 0.686672 0.701631 0.706564 0.720967 0.747442 0.761671 0.765751 0.788292 0.791325 0.799822 0.851245 0.879301 0.892177 0.922365 1.145505 1.316213 1.355996 1.369880 1.376451 1.403839 1.406251 1.416588 1.423477 1.424683 1.430377 1.433708 1.441532 1.449614 1.481398 1.487540 1.490011 1.490016 1.505357 1.510710 1.521124 1.540936 1.543913 1.553035 1.553311 1.593194 1.602098 1.604743 1.606304 1.615212 1.625221 1.652246 1.663908 1.669753 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|3 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|5 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|7 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|10 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|11 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|12 H 1S|2S|3S|13 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|14 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|15 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|16 H 1S|2S|3S|17 H 1S|2S|3S|18 H 1S|2S|3S|19 H 1S|2S|3S|20 H 1S|2S|3S|21 H 1S|2S|3S|22 H 1S|2S|3S|23 H 1S|2S|3S|24 H 1S|2S|3S 0.85578 1.11704 0.55094 0.64848 0.03380 0.49592 0.47577 0.35059 0.41202 0.47564 0.46318 0.03372 0.02539 0.18836 0.85581 1.11689 0.54935 0.65697 0.20728 0.49723 0.47024 0.35331 0.42233 0.46942 0.46336 0.09775 0.01807 0.18870 0.85573 1.11697 0.55281 0.59821 0.18730 0.48856 0.47555 0.35532 0.43760 0.43653 0.48458 -0.20993 -0.32283 0.14630 0.85573 1.11697 0.55282 0.59820 0.18750 0.48219 0.48196 0.35531 0.44549 0.42864 0.48459 -0.24013 -0.29148 0.14630 0.85582 1.11689 0.54936 0.65694 0.20755 0.47637 0.49115 0.35331 0.41776 0.47398 0.46339 0.06476 0.05110 0.18859 0.85578 1.11704 0.55094 0.64845 0.03405 0.47950 0.49220 0.35061 0.50065 0.38697 0.46320 0.01820 0.04142 0.18856 0.85582 1.11679 0.54772 0.66360 0.35546 0.48573 0.47896 0.35635 0.42088 0.47229 0.46521 0.18224 0.04176 0.19085 0.85582 1.11679 0.54772 0.66360 0.35545 0.48573 0.47896 0.35635 0.42088 0.47229 0.46521 0.18225 0.04176 0.19085 0.85573 1.11697 0.55281 0.59821 0.18730 0.48856 0.47555 0.35532 0.43760 0.43654 0.48458 -0.20993 -0.32283 0.14630 0.85573 1.11697 0.55282 0.59820 0.18750 0.48219 0.48196 0.35531 0.44549 0.42864 0.48459 -0.24013 -0.29147 0.14630 0.85582 1.11689 0.54936 0.65694 0.20755 0.47637 0.49115 0.35331 0.41776 0.47398 0.46339 0.06476 0.05110 0.18859 0.28024 0.43805 0.11107 0.85578 1.11704 0.55094 0.64845 0.03405 0.47950 0.49220 0.35061 0.50065 0.38697 0.46320 0.01820 0.04142 0.18855 0.85578 1.11704 0.55094 0.64849 0.03380 0.49592 0.47577 0.35059 0.41202 0.47564 0.46318 0.03372 0.02539 0.18837 0.85581 1.11689 0.54935 0.65697 0.20728 0.49723 0.47024 0.35331 0.42233 0.46942 0.46336 0.09775 0.01807 0.18870 0.27926 0.43960 0.11164 0.28112 0.43735 0.12279 0.28025 0.43806 0.11103 0.28024 0.43805 0.11107 0.28109 0.43740 0.12272 0.27926 0.43960 0.11164 0.28109 0.43740 0.12272 0.28112 0.43735 0.12279 0.28025 0.43806 0.11103 Mulliken atomic 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 C C C C C C C C C C C H C C C H H H H H H H H H -0.126651 -0.366721 0.397305 0.395935 -0.366969 -0.127563 -0.633652 -0.633646 0.397303 0.395925 -0.366967 0.170638 -0.127562 -0.126653 -0.366724 0.169494 0.158740 0.170661 0.170639 0.158786 0.169494 0.158787 0.158740 0.170661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 15 C C C C C C C C C C C C C C 0.032089 -0.196060 0.397305 0.395935 -0.196330 0.031223 -0.464158 -0.464153 0.397303 0.395925 -0.196329 0.031225 0.032088 -0.196063 0.00000 4.48522411e-06 3.58017161e-07 -5.69799804e-05 4.03818845e+02 8.38452479e+01 3.10351795e+02 8.22112358e-01 -2.42280484e-01 1.08366438e+02 -18.5044 -14.7814 0.0003 0.0003 0.0005 20.5700 87.9885 115.2929 226.9836 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 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 87.9885 115.2929 226.9836 230.6874 257.4868 372.4046 380.3429 389.2241 461.1346 470.3495 478.8142 522.1356 548.2819 607.4001 627.6611 642.8056 651.7197 656.7249 739.4774 740.7936 769.9494 789.4625 849.4199 858.6595 877.5879 889.6771 909.7390 920.9407 964.4012 965.6761 980.3979 982.5056 999.8856 1005.1193 1098.8765 1155.9027 1167.4275 1175.3432 1180.2706 1209.3999 1269.1179 1277.5358 1280.5257 1312.5633 1358.1448 1386.1538 1387.2037 1409.0469 1461.7290 1462.8399 1490.8227 1532.2525 1539.3253 1571.5506 1610.7200 1614.0732 3103.2616 3105.5420 3105.9532 3106.1382 3110.4992 3111.3434 3125.8817 3125.9636 3141.2567 3141.9364 4.9282 3.7004 4.4616 4.7921 3.7949 3.2483 4.5080 6.6571 2.4946 2.8646 3.9409 6.2833 4.0952 6.7663 6.6808 7.7214 6.1108 7.5284 1.1942 5.7899 1.3350 3.6350 1.2507 1.3274 1.2604 1.4666 5.5169 5.4863 1.3224 1.3417 1.2094 1.2145 2.5184 2.6218 2.4891 1.4853 1.1736 1.7164 1.0769 1.2485 3.0263 2.6266 1.4746 2.6226 3.5289 10.5035 4.0390 1.4834 1.7905 2.1346 2.2615 4.3511 6.7789 4.4361 5.5883 5.2390 1.0900 1.0908 1.0858 1.0863 1.0877 1.0876 1.0941 1.0942 1.0981 1.0980 0.0225 0.0290 0.1354 0.1503 0.1482 0.2654 0.3842 0.5942 0.3125 0.3734 0.5323 1.0093 0.7253 1.4708 1.5507 1.8798 1.5292 1.9130 0.3847 1.8721 0.4663 1.3348 0.5317 0.5766 0.5719 0.6840 2.6902 2.7415 0.7247 0.7372 0.6849 0.6908 1.4835 1.5606 1.7709 1.1692 0.9424 1.3970 0.8838 1.0759 2.8718 2.5258 1.4246 2.6621 3.8352 11.8907 4.5794 1.7353 2.2540 2.6913 2.9614 6.0188 9.4639 6.4552 8.5423 8.0416 6.1848 6.1981 6.1715 6.1753 6.2005 6.2034 6.2989 6.2996 6.3843 6.3863 2.2746 0.0075 4.5679 0.0000 0.0000 0.0559 0.0000 0.0000 40.4949 0.0000 0.0154 0.0000 0.0000 20.4051 0.0000 0.0000 0.0330 0.0022 182.8224 0.0000 0.0000 2.0973 0.0000 0.0083 0.0000 154.2350 3.8056 0.0000 0.0000 9.7480 0.0000 0.0004 32.2867 0.0000 0.0000 14.2131 0.4822 8.4850 0.0000 0.0000 0.0000 9.7021 0.0000 4.8796 13.4941 0.0000 0.6280 0.0000 3.9331 7.1025 0.0000 20.2482 0.0000 0.0000 0.0000 4.9276 36.6882 0.0000 0.0001 40.4765 0.0429 0.0000 0.0005 150.0761 162.5977 0.0000 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 -0.20 0.00 0.00 0.39 0.00 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 -0.36 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.26 0.00 0.00 0.36 -0.13 0.12 0.00 -0.12 -0.04 0.00 0.05 -0.13 0.00 0.09 -0.10 0.00 0.09 0.08 0.00 -0.04 0.17 0.00 0.08 -0.13 0.00 0.08 -0.13 0.00 0.05 -0.13 0.00 0.09 -0.10 0.00 0.09 0.08 0.00 0.24 0.17 0.00 -0.04 0.17 0.00 -0.13 0.12 0.00 -0.12 -0.04 0.00 0.08 -0.13 0.00 -0.22 0.17 0.00 -0.26 -0.13 0.00 0.24 0.17 0.00 -0.04 0.27 0.00 0.08 -0.13 0.00 -0.04 0.27 0.00 -0.22 0.17 0.00 -0.26 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.16 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.35 0.00 0.00 0.21 0.00 0.00 0.20 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.00 0.35 0.00 0.00 0.35 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 0.39 0.00 0.00 -0.29 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 0.27 0.00 0.00 -0.39 0.00 0.00 -0.27 0.00 0.00 0.29 0.00 0.00 0.18 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.33 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.38 0.00 0.00 -0.15 0.00 0.00 0.32 0.00 0.00 0.33 0.00 0.00 -0.14 0.00 0.00 -0.38 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 0.32 0.10 0.01 0.00 0.08 0.17 0.00 -0.04 0.20 0.00 -0.14 0.14 0.00 -0.17 0.02 0.00 -0.04 -0.07 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 0.04 -0.20 0.00 0.14 -0.14 0.00 0.17 -0.02 0.00 0.28 0.04 0.00 0.04 0.07 0.00 -0.10 -0.01 0.00 -0.08 -0.17 0.00 -0.25 -0.15 0.00 0.20 -0.05 0.00 0.19 0.23 0.00 -0.28 -0.04 0.00 -0.03 -0.20 0.00 0.25 0.15 0.00 0.03 0.20 0.00 -0.20 0.05 0.00 -0.19 -0.23 0.00 0.22 0.13 0.00 0.20 0.06 0.00 0.10 0.05 0.00 0.11 0.04 0.00 0.17 0.14 0.00 0.23 0.14 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 -0.10 -0.05 0.00 -0.11 -0.04 0.00 -0.17 -0.14 0.00 -0.21 -0.16 0.00 -0.23 -0.14 0.00 -0.22 -0.13 0.00 -0.20 -0.06 0.00 0.04 -0.03 0.00 0.17 0.16 0.00 0.21 0.08 0.00 0.21 0.16 0.00 0.23 0.10 0.00 -0.04 0.03 0.00 -0.23 -0.10 0.00 -0.17 -0.16 0.00 -0.21 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 -0.29 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.51 0.00 0.00 -0.06 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.03 0.00 0.00 -0.51 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.29 0.00 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