Gaussian 09 GINC-KIMIK2020 CBGUSER 000229425 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,16,14,17,10,13,12,15,6,4,8,7,5,11,3,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s2s5s8;s4;s1s7;s5;s7;s6;s11s12;s10s13;s8;s14;s17s18;s1;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12443.inp" -scrdir="/scratch/" chk=000229425.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229425 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 11 20 9 4 5 7 6 10 9 12 8 14 11 13 9 17 16 21 15 15 22 16 23 18 24 25 26 19 27 19 28 29 30 31 32 1.3691 1.4517 1.2198 1.4383 1.4312 1.4197 1.4736 1.3854 1.4804 1.3855 1.4097 1.409 1.4436 1.4235 1.4895 1.4051 1.4172 1.0934 1.3832 1.4121 1.0974 1.3755 1.0926 1.3941 1.0899 1.0846 1.0887 1.3933 1.0954 1.4006 1.0902 1.0881 1.094 1.094 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 4 4 5 3 3 6 3 3 9 4 4 8 3 3 11 6 6 9 2 2 5 4 4 16 1 1 7 5 5 15 7 7 16 6 6 18 11 11 12 10 10 13 8 8 19 14 14 19 17 17 18 1 1 1 30 30 31 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 7 7 6 10 10 9 12 12 8 14 14 11 13 13 9 17 17 5 8 8 16 21 21 7 15 15 15 22 22 16 23 23 18 24 24 12 25 25 13 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 118.1221 121.6723 119.0518 119.2759 118.9803 119.0866 121.9332 120.3934 120.5178 119.0888 120.2611 121.1723 118.5666 117.9805 120.1172 121.9023 121.738 120.296 117.966 121.5742 121.4709 116.9549 121.4877 120.2969 118.2153 112.2421 125.5672 122.1907 121.3805 119.3578 119.2617 120.0649 118.494 121.4411 120.7284 119.8735 119.3981 118.6546 122.2838 119.0616 120.1919 118.9865 120.8216 120.4987 118.6942 120.8071 120.432 119.7917 119.7764 119.4784 120.2957 120.2259 110.2279 110.2033 101.6376 112.0685 111.1099 111.1255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 20 20 11 11 11 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 12 12 3 3 9 9 4 4 14 14 4 4 8 8 3 3 13 13 3 3 11 11 6 6 17 17 6 6 9 9 4 4 21 21 1 1 7 7 5 5 22 22 7 7 23 23 6 6 24 24 8 8 27 27 14 14 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 11 11 20 20 20 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 9 9 9 9 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 7 15 30 31 32 6 10 6 10 9 12 9 12 11 13 11 13 8 14 8 14 16 21 16 21 2 8 2 8 15 22 15 22 9 17 9 17 18 24 18 24 1 15 1 15 16 23 16 23 2 5 2 5 19 27 19 27 13 26 13 26 12 25 12 25 11 25 11 25 10 26 10 26 19 28 19 28 18 29 18 29 17 29 17 29 -179.9666 0.0383 61.9958 -62.2165 179.886 -0.0304 179.9736 179.9736 -0.0224 -0.0156 179.993 179.9803 -0.011 -179.9902 0.0167 0.0137 -179.9794 0.0372 -179.9573 -179.967 0.0386 0.0125 -179.9901 -179.9833 0.0141 -179.9481 0.053 0.0433 -179.9556 0.0027 -179.9987 -179.9887 0.0099 0.002 -179.9961 179.9967 -0.0015 179.9953 -0.0044 0.0007 -179.999 179.9958 -0.0089 -0.0113 179.984 -0.0008 179.9984 -179.9936 0.0056 179.9546 -0.0465 -0.0472 179.9517 0.0014 -179.9975 -179.9968 0.0043 0.0035 -179.9983 -179.9939 0.0043 179.9955 0.0015 0.0008 -179.9932 0.0023 179.9966 -179.9962 -0.0019 -0.0095 179.9924 179.9913 -0.0068 0.0002 -179.9997 179.9999 0.0 -0.0005 179.9997 179.9984 -0.0014 -0.0003 179.9995 179.9996 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9327 LenP2D= 31022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.26D-05 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00966 0.01008 0.01184 0.01476 0.01597 0.01657 0.01669 0.01689 0.01713 0.01786 0.01834 0.01948 0.01964 0.02019 0.02053 0.02068 0.02083 0.02094 0.02097 0.02101 0.02105 0.02121 0.02124 0.02134 0.02145 0.02185 0.02228 0.10004 0.10618 0.14374 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16040 0.16678 0.22000 0.22123 0.22338 0.22571 0.22646 0.23575 0.24498 0.24587 0.24942 0.24998 0.25000 0.25012 0.25746 0.28250 0.30740 0.33110 0.33888 0.33974 0.34199 0.34265 0.34351 0.34444 0.34512 0.34783 0.34830 0.34943 0.35021 0.35267 0.35577 0.35812 0.37463 0.38153 0.38754 0.39781 0.40700 0.41313 0.41812 0.42315 0.43296 0.44282 0.45766 0.46010 0.46398 0.46469 0.47079 0.47551 0.48813 0.52930 0.75547 RFO step: Lambda=-5.66790985D-07. 1 2 0.00093747 0.00000090 0.00000067 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.63447 2.77447 2.41801 2.72752 2.72067 2.72996 2.80045 2.66452 2.80340 2.65692 2.70635 2.69231 2.73054 2.69921 2.81994 2.68224 2.68441 2.06701 2.65780 2.67275 2.06942 2.64244 2.06522 2.65795 2.06718 2.06572 2.06909 2.65304 2.06853 2.68116 2.07070 2.06933 2.09055 2.09050 2.07732 2.06143 2.11541 2.08648 2.08130 2.07952 2.06768 2.13599 2.11545 2.08975 2.07798 2.09648 2.13307 2.05363 2.07455 2.09507 2.11357 2.12124 2.10415 2.05780 2.12621 2.11870 2.03828 2.12416 2.09824 2.06079 2.00651 2.16546 2.11121 2.12643 2.05078 2.10598 2.08970 2.07641 2.11707 2.11853 2.09828 2.06638 2.08313 2.11419 2.08586 2.10329 2.08418 2.09571 2.10821 2.04847 2.12650 2.10131 2.08769 2.09418 2.08053 2.10370 2.09895 1.93761 1.93729 1.83248 1.91770 1.91853 1.91870 -3.14097 0.00048 1.06874 -1.06963 3.14113 -0.00022 3.14124 3.14124 -0.00048 0.00083 -3.14085 -3.14063 0.00088 -3.14140 0.00035 0.00007 -3.14138 -0.00012 -3.14157 -3.14158 0.00016 0.00020 -3.14130 -3.14153 0.00016 -3.14116 -0.00105 0.00052 3.14063 -0.00078 3.14109 3.14073 -0.00059 -0.00014 -3.14155 3.14131 -0.00010 -3.14156 0.00031 0.00018 -3.14113 3.14030 -0.00116 -0.00144 3.14029 0.00008 -3.14145 -3.14136 0.00030 3.14082 0.00071 -0.00095 -3.14107 -0.00008 3.14148 -3.14149 0.00007 0.00023 -3.14137 -3.14146 0.00013 -3.14017 0.00148 0.00127 -3.14026 -0.00030 3.14124 3.14101 -0.00064 -0.00037 3.14123 3.14116 -0.00043 -0.00009 3.14151 3.14123 -0.00036 0.00018 -3.14129 -3.14138 0.00033 -0.00009 3.14137 3.14149 -0.00022 0.00000 0.00000 -0.00004 0.00006 0.00007 -0.00002 0.00009 -0.00002 0.00004 -0.00009 0.00004 0.00001 -0.00007 -0.00005 0.00001 0.00000 0.00006 -0.00001 0.00004 0.00007 0.00001 -0.00006 0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00030 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00019 0.00021 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00000 -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 0.00025 0.00011 -0.00015 -0.00015 -0.00014 -0.00006 -0.00002 0.00013 0.00009 0.00002 -0.00009 0.00000 -0.00018 -0.00004 0.00011 0.00000 -0.00007 0.00000 0.00026 -0.00004 -0.00001 0.00012 0.00002 0.00006 0.00000 0.00000 0.00004 0.00004 0.00001 0.00003 0.00003 0.00005 0.00011 0.00011 0.00000 0.00034 0.00007 -0.00002 -0.00005 -0.00012 -0.00001 0.00013 0.00017 -0.00001 -0.00016 0.00005 0.00009 -0.00014 0.00027 0.00011 -0.00038 0.00013 0.00013 -0.00026 0.00016 0.00015 -0.00031 0.00003 0.00015 -0.00018 -0.00034 0.00063 -0.00029 -0.00001 0.00019 -0.00018 -0.00008 -0.00003 0.00011 0.00009 -0.00004 -0.00005 0.00009 0.00018 -0.00027 -0.00003 -0.00008 0.00011 0.00000 0.00006 -0.00007 0.00000 -0.00002 0.00002 -0.00008 0.00001 0.00007 -0.00002 0.00000 0.00000 -0.00008 0.00006 0.00005 -0.00003 0.00004 -0.00012 -0.00001 -0.00007 -0.00006 -0.00002 -0.00007 -0.00004 -0.00013 -0.00004 -0.00011 -0.00003 0.00004 0.00005 0.00003 0.00004 0.00006 0.00009 0.00003 0.00005 0.00000 0.00000 0.00004 0.00004 -0.00036 0.00029 -0.00045 0.00021 0.00002 -0.00004 0.00010 0.00004 0.00011 0.00003 0.00009 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00037 -0.00028 0.00044 -0.00021 -0.00001 0.00002 -0.00008 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00007 -0.00004 0.00000 0.00004 -0.00001 -0.00004 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00029 -0.00013 0.00006 0.00027 0.00027 0.00002 0.00019 -0.00018 0.00000 -0.00018 0.00013 0.00001 0.00007 -0.00004 -0.00008 -0.00001 0.00017 -0.00001 -0.00024 0.00017 0.00003 -0.00022 0.00004 -0.00003 -0.00002 -0.00009 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00014 -0.00014 0.00002 0.00044 -0.00008 -0.00006 0.00013 0.00012 -0.00002 -0.00010 -0.00021 -0.00001 0.00022 -0.00007 -0.00015 0.00023 -0.00031 -0.00001 0.00032 -0.00012 -0.00017 0.00029 -0.00016 -0.00020 0.00036 0.00001 -0.00014 0.00013 -0.00018 -0.00009 0.00027 -0.00008 -0.00019 0.00027 0.00008 0.00000 -0.00008 -0.00017 0.00007 0.00010 0.00000 -0.00014 0.00014 0.00000 0.00008 -0.00008 -0.00002 0.00002 0.00001 0.00001 0.00007 -0.00008 0.00013 -0.00005 -0.00008 0.00007 0.00006 -0.00010 0.00028 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0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00078 0.00000 -0.00007 0.00008 0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00006 -0.00002 -0.00006 0.00009 -0.00004 0.00010 -0.00006 0.00002 -0.00004 0.00003 0.00000 -0.00005 0.00005 0.00004 0.00002 -0.00005 -0.00052 0.00054 -0.00002 -0.00009 0.00001 0.00008 -0.00001 -0.00003 0.00003 -0.00008 0.00003 0.00005 0.00009 0.00004 -0.00013 -0.00003 0.00000 0.00003 -0.00002 0.00008 -0.00006 0.00001 0.00005 -0.00006 0.00005 -0.00003 -0.00001 0.00005 0.00006 -0.00010 0.00020 -0.00012 -0.00011 -0.00011 -0.00009 0.00022 -0.00011 0.00005 -0.00034 0.00004 -0.00056 -0.00019 -0.00086 -0.00040 -0.00063 -0.00018 0.00032 0.00028 0.00009 0.00005 0.00032 0.00065 -0.00007 0.00026 -0.00001 -0.00011 0.00038 0.00028 -0.00268 0.00196 -0.00312 0.00151 0.00015 -0.00009 0.00059 0.00035 0.00088 0.00038 0.00056 0.00007 -0.00037 -0.00027 -0.00005 0.00005 0.00004 0.00002 0.00008 0.00006 -0.00016 -0.00008 -0.00020 -0.00012 0.00264 -0.00198 0.00312 -0.00149 -0.00005 0.00012 -0.00052 -0.00036 0.00013 -0.00001 0.00023 0.00008 -0.00008 0.00002 -0.00005 0.00004 -0.00003 -0.00012 0.00022 0.00012 -0.00004 0.00010 -0.00012 0.00002 0.00001 0.00004 -0.00008 -0.00006 0.00000 0.00005 -0.00016 -0.00012 0.00001 -0.00003 -0.00001 -0.00006 2.63443 2.77444 2.41792 2.72764 2.72081 2.72992 2.80062 2.66446 2.80349 2.65676 2.70639 2.69232 2.73043 2.69913 2.81997 2.68223 2.68451 2.06700 2.65782 2.67288 2.06945 2.64234 2.06529 2.65798 2.06717 2.06563 2.06909 2.65305 2.06853 2.68116 2.07070 2.06934 2.09052 2.09047 2.07734 2.06221 2.11541 2.08640 2.08138 2.07951 2.06765 2.13602 2.11542 2.08974 2.07803 2.09646 2.13301 2.05372 2.07451 2.09517 2.11350 2.12125 2.10411 2.05782 2.12621 2.11865 2.03832 2.12419 2.09826 2.06073 2.00599 2.16601 2.11119 2.12634 2.05079 2.10606 2.08970 2.07639 2.11710 2.11845 2.09831 2.06643 2.08322 2.11423 2.08573 2.10326 2.08418 2.09575 2.10820 2.04855 2.12644 2.10132 2.08774 2.09413 2.08058 2.10367 2.09894 1.93766 1.93734 1.83238 1.91789 1.91842 1.91859 -3.14108 0.00040 1.06896 -1.06974 3.14118 -0.00056 3.14128 3.14068 -0.00067 -0.00002 -3.14125 -3.14126 0.00070 -3.14108 0.00062 0.00016 -3.14132 0.00020 -3.14092 3.14153 0.00042 0.00019 -3.14141 -3.14115 0.00044 3.13935 0.00091 -0.00261 -3.14104 -0.00064 3.14100 3.14131 -0.00024 0.00074 -3.14117 -3.14131 -0.00003 3.14126 0.00004 0.00013 -3.14109 3.14035 -0.00114 -0.00135 3.14035 -0.00008 -3.14153 -3.14156 0.00018 -3.13972 -0.00127 0.00217 3.14063 -0.00013 -3.14159 3.14117 -0.00029 0.00036 -3.14138 -3.14123 0.00021 -3.14025 0.00149 0.00122 -3.14022 -0.00033 3.14112 3.14123 -0.00051 -0.00041 3.14134 3.14103 -0.00041 -0.00008 3.14154 3.14115 -0.00041 0.00018 -3.14124 -3.14155 0.00021 -0.00008 3.14134 3.14148 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000038 0.004650 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.028145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 11 20 9 4 5 7 6 10 9 12 8 14 11 13 9 17 16 21 15 15 22 16 23 18 24 25 26 19 27 19 28 29 30 31 32 1.3941 1.4682 1.2796 1.4433 1.4397 1.4446 1.4819 1.41 1.4835 1.406 1.4321 1.4247 1.4449 1.4284 1.4922 1.4194 1.4205 1.0938 1.4064 1.4144 1.0951 1.3983 1.0929 1.4065 1.0939 1.0931 1.0949 1.4039 1.0946 1.4188 1.0958 1.095 1.1063 1.1062 1.0993 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 4 4 5 3 3 6 3 3 9 4 4 8 3 3 11 6 6 9 2 2 5 4 4 16 1 1 7 5 5 15 7 7 16 6 6 18 11 11 12 10 10 13 8 8 19 14 14 19 17 17 18 1 1 1 30 30 31 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 7 7 6 10 10 9 12 12 8 14 14 11 13 13 9 17 17 5 8 8 16 21 21 7 15 15 15 22 22 16 23 23 18 24 24 12 25 25 13 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 118.1114 121.204 119.5463 119.2497 119.1475 118.4691 122.3835 121.2066 119.7341 119.0593 120.1193 122.2161 117.6646 118.863 120.0386 121.0985 121.538 120.559 117.9031 121.823 121.3923 116.7846 121.7052 120.2204 118.0744 114.9645 124.072 120.9635 121.8352 117.5009 120.6639 119.7311 118.9698 121.2991 121.3827 120.2225 118.3948 119.3545 121.1342 119.5112 120.5097 119.4148 120.0755 120.7918 117.3688 121.8395 120.3964 119.6157 119.9879 119.2055 120.5334 120.2611 111.0167 110.9983 104.9935 109.8759 109.924 109.9337 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 20 20 11 11 11 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 12 12 3 3 9 9 4 4 14 14 4 4 8 8 3 3 13 13 3 3 11 11 6 6 17 17 6 6 9 9 4 4 21 21 1 1 7 7 5 5 22 22 7 7 23 23 6 6 24 24 8 8 27 27 14 14 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 11 11 20 20 20 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 9 9 9 9 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 7 15 30 31 32 6 10 6 10 9 12 9 12 11 13 11 13 8 14 8 14 16 21 16 21 2 8 2 8 15 22 15 22 9 17 9 17 18 24 18 24 1 15 1 15 16 23 16 23 2 5 2 5 19 27 19 27 13 26 13 26 12 25 12 25 11 25 11 25 10 26 10 26 19 28 19 28 18 29 18 29 17 29 17 -179.9643 0.0277 61.2343 -61.2854 179.9734 -0.0126 179.98 179.9799 -0.0274 0.0477 -179.9572 -179.9449 0.0502 -179.9887 0.0198 0.004 -179.9875 -0.0071 -179.9985 180.0005 0.0091 0.0114 -179.983 -179.9961 0.0094 180.0248 -0.0602 0.0297 -180.0553 -0.0449 179.9711 179.9503 -0.0337 -0.008 -179.9974 -180.0162 -0.0056 180.002 0.0179 0.0104 -179.9737 179.9262 -0.0662 -0.0824 179.9253 0.0046 -179.9916 -179.9867 0.0171 -180.044 0.0406 -0.0544 180.0302 -0.0046 -180.0063 180.0056 0.0039 0.0131 -179.9873 -179.9923 0.0073 -179.9187 0.0845 0.073 -179.9238 -0.0169 179.9799 179.9666 -0.0365 -0.0211 179.9794 179.975 -0.0245 -0.005 179.9952 179.9794 -0.0204 0.0102 -179.9828 -179.9881 0.019 -0.0054 179.9875 179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,14,17,10,13,12,15,6,4,8,7,5,11,3,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s2s5s8;s4;s1s7;s5;s7;s6;s11s12;s10s13;s8;s14;s17s18;s1;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.369800 0.000000 3.641610 3.640521 0.000000 4.798295 4.155627 1.438281 0.000000 4.160603 2.360141 1.431232 2.505746 0.000000 6.118806 3.638531 2.508771 1.473600 2.904603 0.000000 2.335515 4.818141 1.419718 2.463209 2.459945 3.804847 0.000000 6.448110 2.367170 2.881157 2.500503 2.531623 1.409712 4.300796 0.000000 5.640941 1.219771 2.526618 2.935859 1.480365 2.532789 3.819595 1.489503 0.000000 4.949609 5.540628 2.434163 1.385362 3.754567 2.500063 2.801329 3.773008 4.320875 0.000000 1.369085 5.007442 2.454128 3.771796 2.797036 4.962595 1.443607 5.147888 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2.514812 4.460242 6.836141 0.000000 8.346606 2.442275 4.914342 4.678887 4.116425 3.448161 6.335643 2.154379 2.643760 5.949481 6.959075 5.049293 7.320991 3.909489 6.420611 7.150993 1.094620 3.442438 2.188752 9.232464 6.190730 4.888609 8.362732 5.003242 7.198609 8.104582 0.000000 9.597171 6.144613 5.963483 4.711839 6.255496 3.455425 7.203686 3.918652 5.409957 5.046420 8.447860 7.638462 7.399289 2.168481 8.636216 6.449939 3.429171 1.095765 2.183539 10.895124 4.455133 8.046590 8.457116 2.468254 9.677529 6.927755 4.356018 0.000000 9.962328 4.883693 6.261498 5.443183 5.960127 3.961381 7.685955 3.449006 4.669682 6.323435 8.642079 7.156023 8.314052 3.443291 8.415516 7.718109 2.175370 2.185877 1.095045 11.057680 6.113709 7.217989 9.406529 4.330444 9.325018 8.454330 2.537750 2.518333 0.000000 2.131764 7.007181 5.169059 6.496904 5.194565 7.653451 4.118590 7.678724 6.576065 6.872300 2.777747 4.214728 4.760749 8.971918 2.864896 6.133961 8.984890 10.099504 10.112579 1.106272 7.946751 4.753233 4.409889 9.234139 2.363125 6.807662 9.181097 11.087495 11.105907 0.000000 2.131513 7.009303 5.169993 6.497864 5.195981 7.654874 4.118856 7.680574 6.578106 6.872712 2.777809 4.215732 4.760341 8.973320 2.865008 6.133722 8.986979 10.101180 10.114553 1.106243 7.947165 4.754373 4.408870 9.235325 2.362013 6.807016 9.183422 11.089117 11.107976 1.811011 0.000000 2.049156 8.192019 5.756708 6.936480 6.123435 8.261011 4.442217 8.527523 7.589410 7.002969 3.325121 5.353987 4.620537 9.481203 3.946228 5.988458 9.905003 10.724142 10.922558 1.099272 8.029261 6.054730 3.925407 9.571416 3.659036 6.438643 10.233005 11.645848 11.965962 1.805840 1.805924 0.000000 0.7269866 0.2423205 0.1819583 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9307 LenP2D= 30853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.50D-05 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.220697945506 -842.305703232160 -0.085005286654 -842.363466343420 -0.057763111260 -840.158560119354 2.204906224065 -842.299686392538 -2.141126273184 -842.466273019528 -0.166586626990 -842.478221025644 -0.011948006116 -842.480615567333 -0.002394541689 -842.481031390032 -0.000415822699 -842.481061130668 -0.000029740636 -842.481062297632 -0.000001166964 -842.481145413135 -0.000083115503 -842.481145415706 -0.000000002571 -842.481145522049 -0.000000106344 -842.481145663253 -0.000000141204 -842.481145683908 -0.000000020654 -842.481145685036 -0.000000001128 -842.481145685201 -0.000000000165 -842.481145685221 -0.000000000020 -842.481145685216 0.000000000005 -842.481145685 20 8.392454552406e+02 -4.782529763871e+03 1.690621516940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32412323e+00 9.92929876e-01 -5.70136429e-05 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008079697 0.005699845 0.000053354 0.016676382 -0.079658338 0.004735618 0.006775934 0.001237148 -0.000452203 0.004525452 -0.014440232 0.000789958 0.011592876 0.006552387 -0.001071379 -0.008289669 0.007923683 -0.000131180 -0.004412662 -0.003736638 0.000485747 -0.002834492 -0.006398808 0.000593621 -0.013489592 0.065009825 -0.003862183 -0.000998037 0.016044259 -0.001067457 0.006462858 0.019992163 -0.001771844 -0.009264309 -0.012098860 0.001337713 -0.018964861 -0.007125593 0.001484288 0.000606822 0.006486036 -0.000502671 0.004013494 -0.011442115 0.000600135 0.011643785 0.010517343 -0.001359152 0.004422703 -0.010820171 0.000536083 0.006543309 0.010544775 -0.001068469 0.007474925 -0.006977468 0.000117893 -0.004363113 0.012648908 -0.000682952 -0.001087444 0.000575768 0.000020412 0.002442540 0.002254282 -0.000287436 0.000003985 0.000291018 -0.000010099 0.001727139 0.002059661 -0.000212690 -0.005297388 -0.002796367 0.000433240 -0.001561118 0.003913183 -0.000196369 -0.001925005 0.000256990 0.000087050 0.002810188 0.002712836 -0.000329093 0.004568361 -0.001562332 -0.000130202 -0.002487571 -0.005845418 0.005234550 -0.002976850 -0.006491237 -0.004066691 -0.006258944 -0.005326530 0.000692410 0.079658338 0.012299174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.491731602732 -842.491736449685 -0.000004846953 -842.491732605924 0.000003843760 -842.491737764171 -0.000005158247 -842.491737939265 -0.000000175094 -842.491737945835 -0.000000006570 -842.491737949313 -0.000000003478 -842.491737949630 -0.000000000317 -842.491737949611 0.000000000018 -842.491737949605 0.000000000007 -842.491737950 10 8.383045384879e+02 -4.750973352582e+03 1.675383781324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 -18.816052 -18.732541 -9.987089 -9.972823 -9.967556 -9.929725 -9.929388 -9.929316 -9.928614 -9.920033 -9.919219 -9.918347 -9.916112 -9.915638 -9.915353 -9.914741 -9.914020 -9.912645 -9.910278 -9.905822 -0.992625 -0.925439 -0.814158 -0.785992 -0.759981 -0.733601 -0.697669 -0.694549 -0.681809 -0.659674 -0.654087 -0.595263 -0.582614 -0.566866 -0.553979 -0.531839 -0.499879 -0.492416 -0.474699 -0.462346 -0.449047 -0.433306 -0.431572 -0.421431 -0.408276 -0.397699 -0.387873 -0.382973 -0.381054 -0.377638 -0.370563 -0.361578 -0.350757 -0.345114 -0.331546 -0.328226 -0.326682 -0.314236 -0.302912 -0.301543 -0.288363 -0.281846 -0.264106 -0.237815 -0.228219 -0.219520 -0.192155 -0.191901 -0.110947 -0.068043 -0.051464 -0.040957 -0.013121 0.023417 0.025489 0.058304 0.077065 0.086404 0.099460 0.102848 0.103441 0.121925 0.130080 0.141330 0.143056 0.148051 0.154066 0.156802 0.168214 0.171316 0.183595 0.190411 0.191269 0.198156 0.204868 0.212411 0.215396 0.220420 0.225727 0.243295 0.244742 0.252294 0.255286 0.262423 0.275638 0.277592 0.280152 0.282573 0.293558 0.297123 0.306633 0.310178 0.313585 0.314958 0.326158 0.332072 0.339798 0.344024 0.353062 0.355737 0.359694 0.363228 0.365824 0.368443 0.378217 0.385006 0.387935 0.388104 0.392288 0.396598 0.408864 0.413579 0.417480 0.428108 0.428425 0.438445 0.446420 0.448576 0.475100 0.484678 0.496044 0.507053 0.509670 0.516387 0.518197 0.533663 0.557387 0.575497 0.580201 0.586670 0.599184 0.608545 0.611536 0.624612 0.642926 0.648971 0.651556 0.661041 0.685745 0.699359 0.720481 0.758071 0.780126 0.784398 0.800378 0.824846 0.825441 0.842400 0.856250 0.877998 0.905292 0.922532 0.948608 0.951688 0.962599 0.979277 0.985738 0.995760 1.009775 1.019587 1.024055 1.032789 1.050670 1.073139 1.084834 1.122335 1.128391 1.134621 1.143339 1.181358 1.194966 1.200769 1.219064 1.248077 1.267087 1.281125 1.300397 1.324437 1.404896 1.435785 1.454028 1.507505 1.704034 1.775150 22.226916 22.445116 22.489446 22.497780 22.530781 22.576154 22.587868 22.611615 22.629848 22.640966 22.677444 22.714555 22.724474 22.737608 22.755220 22.776049 22.791794 22.812404 41.538066 41.573914 29.116189 29.117304 15.955242 15.954268 15.958158 15.952351 15.952417 15.953410 15.952897 15.953727 15.953275 15.953845 15.954433 15.954569 15.955320 15.951978 15.951526 15.953964 15.955401 15.953672 2.543915 2.576801 1.522515 1.516997 1.549717 1.606312 1.600321 1.678384 1.687675 1.691492 1.674365 1.636772 1.466126 1.577500 1.566370 1.521170 1.669772 1.218329 1.415799 1.393810 1.366697 1.444727 1.183978 1.326182 1.395293 1.330300 1.512037 1.295279 0.963349 1.463913 1.480244 1.512493 1.128617 1.863899 1.570441 1.189682 1.554189 1.231224 1.664508 1.768222 1.821235 1.417043 1.292850 1.189864 1.314744 1.448590 1.547020 2.357561 1.645975 1.417234 1.494760 1.553651 1.578508 1.719634 1.978282 1.791888 1.162929 1.286687 1.291715 1.375700 1.847833 1.238935 1.142544 1.246531 1.403603 1.356753 1.174878 1.587229 2.111059 1.614147 1.264796 1.285332 1.350844 1.671584 1.538394 1.489534 1.122279 1.382083 1.538316 1.193484 1.654776 1.259357 1.308315 1.584619 1.677636 1.283395 1.969894 1.305545 1.835944 1.423950 1.793152 1.320381 1.805074 1.359076 2.276272 1.888610 1.402321 1.750602 1.691901 1.974130 1.439359 1.473491 1.669493 2.323697 1.967072 1.499743 1.932020 1.506184 2.076568 1.839287 2.423089 1.496059 2.121708 2.134585 1.467072 2.111486 1.510830 2.197333 1.514028 2.271873 2.413220 2.254972 1.546484 1.546641 2.338885 2.554396 2.109297 2.460101 1.592001 2.259673 2.332229 2.916042 2.431686 2.516207 2.274953 1.696808 2.773782 3.222099 2.763293 2.971126 2.722779 2.219436 2.327634 2.746164 2.522407 2.459249 2.568572 2.646707 2.482144 2.352956 2.752712 2.513889 2.933443 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13231 0.85937 0.94419 0.89883 0.96483 1.17426 1.29422 0.15426 0.36521 0.47068 1.13252 0.85918 0.97289 0.86848 1.32833 1.05103 0.98760 0.40650 0.22941 0.36670 1.17431 0.81365 0.74628 0.51519 0.91301 0.92205 0.77689 -0.13944 -0.03665 0.20933 1.17432 0.81375 0.74983 0.46255 0.90661 0.92425 0.78039 -0.24388 -0.14661 0.21622 1.17428 0.81373 0.74652 0.48109 0.91494 0.91143 0.80339 -0.01689 -0.35356 0.23600 1.17435 0.81372 0.75122 0.48048 0.91210 0.92163 0.76529 -0.12029 -0.16202 0.20886 1.17429 0.81377 0.74911 0.46804 0.90666 0.91924 0.80059 -0.23549 -0.06092 0.22781 1.17433 0.81371 0.74892 0.50809 0.92031 0.90897 0.78273 -0.01627 -0.31589 0.23242 1.17454 0.81363 0.78048 0.38724 0.93407 0.86348 0.69797 0.49834 0.08727 0.19595 1.17437 0.81397 0.75135 0.56921 0.93535 0.93058 0.74872 0.16175 0.09706 0.24216 1.17447 0.81377 0.77595 0.35328 0.78437 0.94708 0.79069 -0.07086 0.06536 0.19846 1.17439 0.81389 0.75450 0.59681 0.91736 0.97093 0.71477 0.11985 0.18745 0.20459 1.17437 0.81398 0.75334 0.56760 0.95963 0.91054 0.74217 0.17661 0.08709 0.22885 1.17435 0.81399 0.75010 0.55082 0.91710 0.93954 0.76455 0.01332 0.19365 0.24713 1.17428 0.81408 0.74248 0.55084 0.93707 0.90684 0.80598 0.11989 0.05530 0.28576 1.17438 0.81409 0.75161 0.53819 0.91369 0.94285 0.75749 -0.03752 0.14824 0.24511 1.17439 0.81395 0.75556 0.56866 0.91457 0.96815 0.72739 0.07094 0.20357 0.21643 1.17442 0.81408 0.75600 0.53670 0.93212 0.92565 0.74243 0.09142 0.03687 0.24100 1.17440 0.81412 0.75370 0.54283 0.94289 0.91291 0.75292 0.13637 -0.02839 0.24323 1.17435 0.81430 0.74936 0.69023 0.78593 0.87988 0.96849 0.12203 0.16169 0.18481 0.51914 0.25056 0.50938 0.19875 0.51259 0.21149 0.51943 0.25646 0.51504 0.23558 0.51597 0.25239 0.51010 0.19400 0.51597 0.25443 0.51571 0.24750 0.51098 0.25932 0.51101 0.25936 0.51243 0.23853 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258174 -0.202634 0.105379 0.362583 0.289079 0.254661 0.236903 0.242678 -0.432977 -0.424530 0.167444 -0.454543 -0.414177 -0.364549 -0.392521 -0.248138 -0.413622 -0.250699 -0.244983 -0.531066 0.230302 0.291871 0.275921 0.224110 0.249385 0.231646 0.295897 0.229600 0.236786 0.229700 0.229627 0.249040 0.00000 -1.35566533e+00 1.10231724e+00 -7.93660390e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4458 2.8018 -0.0202 4.4411 -80.1910 -112.7105 -120.3763 13.8134 -3.4830 -0.9486 24.2349 -8.2846 -15.9504 13.8134 -3.4830 -0.9486 -71.9988 35.6853 -37.6496 -18.2442 -32.9188 -3.9792 -7.9775 -16.9569 -17.2526 3.2472 -4300.5847 -1882.9748 -170.5286 141.9616 45.8095 63.1061 55.0759 149.1545 64.7571 -1151.2414 -1014.7301 -378.2825 -2.3584 32.7940 -3.6657 0 -842.4917379 4.007E-9 4.57E-5 18.018087,-6.1593907,-11.8586963,10.2699082,-2.5895177,-0.7052851 C01 [X(C18H12O2)] -1.3556653 1.1023172 -0.0079366 @ 0.000070039 -0.000046801 -0.000000040 0.000007806 0.000046411 0.000072026 -0.000093885 0.000000266 -0.000007781 -0.000028635 0.000106007 0.000008589 -0.000083916 -0.000130366 0.000091606 0.000096661 -0.000026621 -0.000012474 -0.000046617 0.000077387 -0.000005156 0.000011012 -0.000039144 0.000090990 0.000014300 -0.000040609 -0.000234231 0.000048213 -0.000056899 0.000006146 -0.000020672 -0.000014520 0.000003993 0.000116110 -0.000000238 -0.000003803 0.000061844 -0.000027433 -0.000001207 -0.000027135 0.000057600 -0.000001096 -0.000003391 0.000027756 -0.000011917 -0.000099671 -0.000004438 0.000009526 -0.000011787 -0.000001914 0.000005803 0.000009541 -0.000000633 0.000006753 -0.000007279 0.000009307 -0.000001574 -0.000012978 0.000022049 -0.000011036 -0.000013901 0.000003320 0.000008818 0.000016678 -0.000008325 -0.000007847 -0.000035103 0.000002353 0.000002514 -0.000000799 -0.000005026 0.000006514 0.000049440 0.000011931 -0.000011931 -0.000001891 0.000000667 0.000007833 0.000015402 0.000004568 -0.000003297 0.000008970 -0.000000548 0.000008141 0.000006463 0.000001983 0.000002652 -0.000017528 0.000018709 -0.000001535 -0.000016547 0.000020436 -0.000012549 -0.000010746 -0.000007234 -0.000004430 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,14,17,10,13,12,15,6,4,8,7,5,11,3,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s2s5s8;s4;s1s7;s5;s7;s6;s11s12;s10s13;s8;s14;s17s18;s1;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000229425 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,16,14,17,10,13,12,15,6,4,8,7,5,11,3,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s2s5s8;s4;s1s7;s5;s7;s6;s11s12;s10s13;s8;s14;s17s18;s1;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24613.inp" -scrdir="/scratch/" chk=000229425-Freq.chk nprocshared=4 mem=3GB #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 000229425 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000049 0.007498 0.001804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.824804e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.7932949652 224 528 224 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,14,17,10,13,12,15,6,4,8,7,5,11,3,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s2s5s8;s4;s1s7;s5;s7;s6;s11s12;s10s13;s8;s14;s17s18;s1;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477219 0.000000 3.721906 3.716192 0.000000 4.889269 4.235887 1.443344 0.000000 4.237338 2.416580 1.439719 2.511815 0.000000 6.215435 3.715502 2.522491 1.481936 2.911712 0.000000 2.394107 4.904515 1.444634 2.495326 2.488427 3.845513 0.000000 6.542540 2.419352 2.903662 2.525300 2.534313 1.432139 4.348295 0.000000 5.720725 1.279554 2.546918 2.956333 1.483495 2.552156 3.858754 1.492246 0.000000 5.035476 5.645191 2.451850 1.410004 3.780600 2.534262 2.827911 3.826092 4.365714 0.000000 1.394102 5.097069 2.487985 3.807958 2.845615 5.010289 1.444939 5.202438 4.328427 4.272695 0.000000 3.741578 2.844641 2.461199 3.788300 1.405981 4.317686 2.843198 3.823419 2.490725 4.912728 2.434910 0.000000 2.771393 6.178481 2.488582 2.871462 3.796160 4.353307 1.428361 5.211731 5.035278 2.447460 2.502021 4.271558 0.000000 7.433374 4.863776 3.840661 2.545009 4.335929 1.424706 5.039283 2.444480 3.831484 2.996676 6.310134 5.741888 5.261944 0.000000 2.473570 4.258999 2.866503 4.309810 2.464761 5.201605 2.481343 4.999074 3.807025 5.127772 1.406446 1.414360 3.787761 6.603336 0.000000 4.169671 6.476065 2.845219 2.472106 4.284601 3.841308 2.444697 4.997206 5.228366 1.420528 3.773096 5.111245 1.398316 4.417181 4.926040 0.000000 7.939837 2.827650 4.322935 3.829561 3.824957 2.476424 5.767558 1.419383 2.494767 5.009692 6.584046 4.983214 6.603037 2.815551 6.262426 6.281869 0.000000 8.676404 5.072417 4.991009 3.835464 5.187036 2.468840 6.294185 2.822905 4.314222 4.403024 7.478321 6.560409 6.632959 1.406529 7.592751 5.823459 2.434734 0.000000 8.906912 4.231558 5.194089 4.348138 4.988823 2.866347 6.609297 2.454769 3.797341 5.251510 7.603960 6.248044 7.219063 2.451695 7.453485 6.637134 1.403931 1.418811 0.000000 1.468184 7.134522 4.941861 6.221626 5.147005 7.464325 3.748685 7.609049 6.591269 6.478815 2.455186 4.290475 4.238801 8.747731 2.876770 5.637106 8.960528 9.932830 10.035213 0.000000 6.093487 6.290426 3.452039 2.176485 4.680947 2.771231 3.921196 4.192715 5.026269 1.093815 5.366103 5.901198 3.421289 2.670506 6.202020 2.162595 5.160361 4.020224 5.103554 7.546705 0.000000 4.650374 2.474131 3.439406 4.653428 2.144281 4.922530 3.938042 4.131859 2.652244 5.875893 3.433281 1.095092 5.366376 6.318327 2.186201 6.174780 5.062018 6.951692 6.420296 4.959797 6.814634 0.000000 2.403240 7.078737 3.472259 3.964273 4.664814 5.446054 2.178696 6.274653 5.995139 3.446276 2.718592 4.895254 1.092867 6.334298 4.119835 2.176566 7.675279 7.713835 8.311584 3.782976 4.329673 5.977209 0.000000 7.550088 5.846239 4.213003 2.782536 4.994671 2.189837 5.191361 3.445462 4.733514 2.677984 6.568122 6.382604 5.111052 1.093907 7.071016 4.037045 3.909090 2.153673 3.431180 8.939666 1.987227 7.076628 6.124254 0.000000 2.761373 4.891660 3.959411 5.402752 3.444484 6.261599 3.478624 5.958326 4.662824 6.198304 2.182397 2.172217 4.681003 7.672187 1.093129 5.906480 7.153931 8.621268 8.401221 2.564760 7.278809 2.511346 4.832359 8.160885 0.000000 4.817554 7.551625 3.939995 3.452987 5.379475 4.711116 3.440601 5.962145 6.294557 2.178188 4.663477 6.181587 2.165332 5.049817 5.904016 1.094916 7.184432 6.440869 7.398006 6.254892 2.473067 7.253413 2.514812 4.460242 6.836141 0.000000 8.346606 2.442275 4.914343 4.678887 4.116425 3.448161 6.335644 2.154379 2.643761 5.949481 6.959076 5.049293 7.320992 3.909489 6.420611 7.150993 1.094620 3.442438 2.188752 9.232464 6.190730 4.888609 8.362733 5.003243 7.198610 8.104582 0.000000 9.597170 6.144613 5.963483 4.711838 6.255496 3.455425 7.203686 3.918652 5.409958 5.046420 8.447860 7.638462 7.399288 2.168481 8.636216 6.449939 3.429172 1.095765 2.183539 10.895124 4.455133 8.046589 8.457115 2.468254 9.677529 6.927754 4.356018 0.000000 9.962328 4.883693 6.261498 5.443182 5.960127 3.961381 7.685955 3.449006 4.669682 6.323435 8.642080 7.156023 8.314052 3.443291 8.415515 7.718109 2.175370 2.185876 1.095044 11.057680 6.113709 7.217988 9.406529 4.330444 9.325017 8.454330 2.537749 2.518334 0.000000 2.131764 7.007181 5.169060 6.496905 5.194566 7.653451 4.118590 7.678724 6.576064 6.872300 2.777747 4.214728 4.760750 8.971918 2.864896 6.133961 8.984890 10.099504 10.112580 1.106272 7.946750 4.753234 4.409889 9.234139 2.363126 6.807662 9.181097 11.087496 11.105908 0.000000 2.131513 7.009303 5.169993 6.497865 5.195981 7.654874 4.118856 7.680574 6.578105 6.872712 2.777809 4.215731 4.760342 8.973319 2.865008 6.133722 8.986979 10.101180 10.114553 1.106244 7.947164 4.754373 4.408871 9.235325 2.362013 6.807016 9.183422 11.089117 11.107975 1.811011 0.000000 2.049156 8.192019 5.756708 6.936481 6.123435 8.261011 4.442217 8.527523 7.589409 7.002969 3.325121 5.353987 4.620537 9.481203 3.946228 5.988458 9.905003 10.724143 10.922558 1.099272 8.029261 6.054730 3.925407 9.571416 3.659036 6.438643 10.233005 11.645848 11.965961 1.805840 1.805925 0.000000 C18H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,14,17,10,13,12,15,6,4,8,7,5,11,3,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s2s5s8;s4;s1s7;s5;s7;s6;s11s12;s10s13;s8;s14;s17s18;s1;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7269866 0.2423205 0.1819583 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= 10440 NPrTT= 54412 LenC2= 9307 LenP2D= 30853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.50D-05 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.240590285434 -842.223478518920 0.017111766514 -841.950524014927 0.272954503994 -842.355566587286 -0.405042572360 -842.404551379963 -0.048984792676 -842.481644269544 -0.077092889581 -842.487672971926 -0.006028702382 -842.490936661337 -0.003263689410 -842.491548261558 -0.000611600221 -842.491598762602 -0.000050501044 -842.491608830074 -0.000010067472 -842.491768124042 -0.000159293968 -842.491767997952 0.000000126091 -842.491768337448 -0.000000339496 -842.491768403937 -0.000000066489 -842.491768460409 -0.000000056472 -842.491768462970 -0.000000002561 -842.491768463166 -0.000000000196 -842.491768463173 -0.000000000007 -842.491768463197 -0.000000000025 -842.491768463209 -0.000000000012 -842.491768463 21 8.383043290851e+02 -4.750972802187e+03 1.675383409673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237401. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 1.37D+03 2.89D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 3.67D+02 4.46D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 1.58D+00 1.05D-01. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 7.76D-04 2.67D-03. 81 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 1.48D-07 3.52D-05. 20 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 1.33D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 4.92D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.788 -6.689 237.163 0.019 0.007 79.473 727.600 -75.316 616.424 0.059 0.040 122.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2445.300S Fri Jan 5 13:42:36 2018 -18.81606 -18.73254 -9.98710 -9.97283 -9.96756 -9.92973 -9.92939 -9.92932 -9.92862 -9.92004 -9.91922 -9.91835 -9.91611 -9.91564 -9.91536 -9.91474 -9.91403 -9.91265 -9.91028 -9.90583 -0.99263 -0.92544 -0.81416 -0.78600 -0.75998 -0.73360 -0.69767 -0.69455 -0.68181 -0.65968 -0.65409 -0.59527 -0.58262 -0.56687 -0.55398 -0.53184 -0.49988 -0.49242 -0.47470 -0.46235 -0.44905 -0.43331 -0.43157 -0.42143 -0.40828 -0.39770 -0.38788 -0.38298 -0.38106 -0.37764 -0.37056 -0.36158 -0.35076 -0.34512 -0.33155 -0.32823 -0.32668 -0.31424 -0.30291 -0.30155 -0.28837 -0.28185 -0.26411 -0.23782 -0.22822 -0.21952 -0.19216 -0.19190 -0.11095 -0.06805 -0.05147 -0.04096 -0.01313 0.02341 0.02548 0.05830 0.07706 0.08640 0.09945 0.10284 0.10344 0.12192 0.13008 0.14132 0.14305 0.14805 0.15407 0.15680 0.16821 0.17130 0.18358 0.19039 0.19126 0.19814 0.20485 0.21239 0.21538 0.22041 0.22570 0.24328 0.24472 0.25225 0.25527 0.26241 0.27562 0.27757 0.28014 0.28254 0.29356 0.29710 0.30662 0.31015 0.31357 0.31493 0.32615 0.33206 0.33977 0.34402 0.35305 0.35574 0.35967 0.36321 0.36582 0.36844 0.37821 0.38500 0.38793 0.38809 0.39229 0.39659 0.40886 0.41358 0.41747 0.42810 0.42839 0.43844 0.44641 0.44857 0.47510 0.48467 0.49605 0.50705 0.50966 0.51639 0.51820 0.53367 0.55740 0.57549 0.58017 0.58667 0.59919 0.60854 0.61153 0.62461 0.64293 0.64897 0.65155 0.66104 0.68574 0.69936 0.72049 0.75808 0.78015 0.78438 0.80037 0.82483 0.82542 0.84240 0.85625 0.87799 0.90529 0.92254 0.94860 0.95168 0.96259 0.97925 0.98573 0.99575 1.00976 1.01957 1.02405 1.03279 1.05065 1.07309 1.08479 1.12228 1.12836 1.13456 1.14328 1.18132 1.19495 1.20075 1.21903 1.24803 1.26707 1.28111 1.30039 1.32442 1.40488 1.43577 1.45403 1.50750 1.70404 1.77514 22.22691 22.44511 22.48944 22.49777 22.53077 22.57615 22.58786 22.61161 22.62984 22.64096 22.67744 22.71455 22.72447 22.73760 22.75522 22.77604 22.79179 22.81240 41.53806 41.57391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258138 -0.202632 0.105417 0.362570 0.288978 0.254646 0.236923 0.242590 -0.432934 -0.424543 0.167328 -0.454451 -0.414133 -0.364571 -0.392467 -0.248158 -0.413624 -0.250690 -0.244959 -0.531056 0.230317 0.291866 0.275898 0.224129 0.249382 0.231665 0.295897 0.229603 0.236780 0.229697 0.229633 0.249036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.258138 -0.202632 0.105417 0.362570 0.288978 0.254646 0.236923 0.242590 -0.432934 -0.194225 0.167328 -0.162586 -0.138235 -0.140442 -0.143085 -0.016493 -0.117727 -0.021087 -0.008179 0.177310 0.00000 -1.34445398e+00 1.11595627e+00 2.28497885e-04 3.47787884e+02 -6.68922155e+00 2.37163303e+02 1.94895173e-02 6.69745506e-03 7.94730381e+01 -12.3651 -2.2816 -0.0009 -0.0004 0.0004 8.9073 43.6485 79.4504 101.3361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6464 79.4495 101.3351 128.8121 157.4136 167.5743 190.9311 233.6802 252.0079 273.8183 296.3626 324.1897 339.3992 372.7714 393.1989 427.5028 450.6224 466.8867 473.2238 501.2701 561.4985 562.8303 597.9980 609.5554 626.4197 647.5705 686.3158 703.1127 708.3732 774.2720 781.3465 783.2705 814.8170 815.8852 847.7960 876.0922 882.6359 930.0197 953.2704 957.0559 978.6866 993.3505 996.8679 1011.8314 1026.5498 1033.8691 1060.5608 1089.9607 1099.9941 1114.1913 1146.6566 1158.4955 1175.7402 1183.9077 1198.5292 1217.6894 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