Gaussian 09 GINC-KIMIK2069 CBGUSER 000290790 EM64L-G09RevD.01 11-Apr-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 224.1699999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29238.inp" -scrdir="/scratch/" chk=000290790.chk nprocshared=4 mem=3GB #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 000290790 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 5 6 26 4 5 19 6 7 20 21 22 8 23 9 10 11 12 13 24 14 25 16 27 17 28 15 29 15 30 31 18 32 18 33 34 1.4657 1.4645 1.4426 0.9787 1.5206 1.5029 1.0961 1.5565 1.5117 1.1235 1.0878 1.087 1.5114 1.1179 1.4033 1.4028 1.4031 1.4005 1.3978 1.0878 1.3966 1.0938 1.3971 1.0879 1.3979 1.0923 1.3982 1.0886 1.3988 1.0887 1.0878 1.3992 1.0883 1.3981 1.0886 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 6 1 1 4 4 5 3 3 3 6 6 7 1 1 3 3 21 2 2 2 4 4 8 4 4 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 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 26 4 19 5 19 19 6 7 20 7 20 20 21 22 21 22 22 4 8 23 8 23 23 9 10 10 11 12 12 13 24 24 14 25 25 16 27 27 17 28 28 15 29 29 15 30 30 14 31 31 18 32 32 18 33 33 17 34 34 109.7352 115.1665 113.454 121.113 115.23 119.5994 109.3287 109.0015 109.3011 114.3727 105.6926 109.0223 114.2404 114.2662 120.6733 121.1919 114.3691 110.4669 106.9528 107.8036 111.919 108.6618 110.9566 119.4042 121.0087 119.5784 119.1351 120.8756 119.9889 120.0563 120.3637 119.5789 120.1422 119.4954 120.3479 119.8302 120.4222 119.7475 119.9251 119.381 120.6934 120.2361 119.7966 119.9671 120.2076 119.8161 119.9761 119.7785 120.1083 120.1127 120.1873 119.8622 119.9505 120.1407 119.8032 120.056 119.9273 120.0053 120.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 1 1 1 5 5 5 19 19 19 4 4 19 19 3 3 3 7 7 7 20 20 20 3 3 6 6 20 20 2 2 4 4 23 23 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 32 32 12 12 33 33 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 4 8 23 6 7 20 6 7 20 6 7 20 21 22 21 22 2 8 23 2 8 23 2 8 23 9 10 9 10 9 10 11 12 11 12 11 12 13 24 13 24 14 25 14 25 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 18 32 18 32 18 33 18 33 14 31 14 31 13 31 13 31 17 34 17 34 16 34 16 34 86.2553 -151.7177 -32.3371 -61.8435 172.473 53.4049 -129.566 104.7504 -14.3176 73.1905 -52.493 -171.5611 -155.7733 1.1379 0.4964 157.4076 -57.7997 -176.8555 60.2684 64.7281 -54.3277 -177.2039 -175.3406 65.6036 -57.2726 -107.0357 71.8887 130.2589 -50.8168 12.2061 -168.8696 160.1261 -19.6568 -78.7633 101.4539 42.8011 -136.9817 178.7342 -1.6387 -0.2057 179.4214 -178.7313 2.6489 0.1912 -178.4287 179.9741 -0.1695 -0.2411 179.6153 179.8772 0.1353 0.0963 -179.6456 -0.0197 179.8396 -179.6497 0.2096 0.049 -179.7853 178.6569 -1.1774 0.1847 -179.9133 -179.6728 0.2292 0.1057 179.9918 179.8442 -0.2698 0.2601 -179.9822 -179.599 0.1587 -0.2748 179.9675 179.5592 -0.1985 0.0168 179.9799 -179.8851 0.078 -0.1625 179.8744 179.9518 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9154 LenP2D= 30376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00318 0.00579 0.00619 0.00841 0.01507 0.01652 0.02059 0.02072 0.02086 0.02090 0.02102 0.02106 0.02106 0.02108 0.02111 0.02115 0.02115 0.02116 0.02118 0.02120 0.02139 0.02184 0.02303 0.03047 0.04273 0.04613 0.05094 0.05447 0.05529 0.06160 0.08010 0.13271 0.15021 0.15169 0.15786 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16029 0.16049 0.16077 0.16458 0.18054 0.18699 0.19371 0.21030 0.22000 0.22002 0.22023 0.22035 0.22863 0.23555 0.23726 0.25200 0.27199 0.28214 0.29618 0.30587 0.31367 0.31376 0.31802 0.32566 0.33087 0.34182 0.34529 0.34784 0.34968 0.34981 0.34992 0.35015 0.35045 0.35064 0.35071 0.35121 0.35144 0.35714 0.39622 0.41637 0.41645 0.41769 0.42467 0.45406 0.45536 0.45605 0.45884 0.45926 0.46070 0.46112 0.49250 0.52083 RFO step: Lambda=-1.93314210D-08. 1 2 0.00063380 0.00000020 0.00000013 0.00000003 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 R36 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 A59 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 2.87909 2.85979 2.78722 1.87041 2.88771 2.82308 2.07394 2.97963 2.88415 2.09364 2.07283 2.07386 2.87356 2.09614 2.67874 2.68545 2.67886 2.67325 2.67028 2.07361 2.66855 2.07006 2.66880 2.07524 2.67056 2.06634 2.67104 2.07103 2.67272 2.07139 2.07090 2.67316 2.07120 2.67165 2.07126 2.07103 1.88298 2.01556 1.96774 2.14677 2.01001 2.05155 1.88792 1.92285 1.89459 2.01398 1.84580 1.89438 2.00117 1.99647 2.09143 2.07957 2.02042 1.93563 1.90909 1.90032 1.96565 1.83883 1.91232 2.09582 2.11735 2.06981 2.08075 2.12195 2.08040 2.11105 2.08385 2.08825 2.10362 2.08173 2.09719 2.10471 2.09291 2.08547 2.09872 2.07410 2.11022 2.09512 2.09222 2.09584 2.10143 2.08883 2.09292 2.08532 2.09831 2.09954 2.09467 2.09288 2.09561 2.10146 2.08873 2.09300 2.08638 2.09741 2.09937 1.44444 -2.66037 -0.57110 -0.91082 -3.12685 1.08420 -2.12718 1.93998 -0.13216 1.43131 -0.78472 -2.85685 -2.68743 -0.01161 0.02803 2.70385 -0.89902 -3.04505 1.15441 1.26318 -0.88285 -2.96657 -2.92601 1.21114 -0.87259 -2.01035 1.10942 2.12908 -1.03434 0.06190 -3.10151 2.85013 -0.30565 -1.27224 1.85516 0.76826 -2.38752 3.11967 -0.03157 -0.00069 3.13125 -3.12132 0.05892 -0.00123 -3.10418 3.12057 -0.03603 -0.00717 3.11941 -3.12200 0.03835 0.00540 -3.11743 -0.00155 3.13730 -3.13347 0.00538 0.00542 -3.13246 3.10803 -0.02985 0.00241 3.13548 -3.12423 0.00884 0.00110 -3.13948 3.12354 -0.01704 0.00568 -3.14157 -3.13317 0.00277 -0.00761 3.13963 3.13026 -0.00568 0.00414 3.13856 -3.12892 0.00550 -0.00590 -3.14031 3.13468 0.00027 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00005 0.00016 0.00005 -0.00001 -0.00001 -0.00005 0.00000 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00002 0.00005 0.00006 -0.00002 -0.00001 0.00006 0.00002 0.00000 -0.00003 0.00004 0.00002 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00008 0.00009 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00003 -0.00006 0.00011 -0.00005 0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00009 -0.00006 0.00012 0.00001 -0.00008 -0.00002 0.00004 0.00004 0.00002 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 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0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 -0.00007 0.00008 -0.00004 0.00006 -0.00015 -0.00001 0.00019 -0.00008 -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 0.00016 0.00013 -0.00013 -0.00009 0.00003 0.00006 0.00000 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00071 -0.00068 -0.00080 -0.00033 -0.00051 -0.00040 -0.00038 -0.00056 -0.00046 -0.00028 -0.00046 -0.00036 0.00005 -0.00001 -0.00003 -0.00009 0.00023 0.00028 0.00023 0.00022 0.00027 0.00022 0.00026 0.00032 0.00026 0.00085 0.00060 0.00075 0.00050 0.00074 0.00049 -0.00031 -0.00023 -0.00021 -0.00014 -0.00012 -0.00005 -0.00013 -0.00015 0.00011 0.00009 0.00016 0.00007 -0.00009 -0.00017 0.00004 0.00009 -0.00004 0.00001 -0.00007 -0.00007 0.00001 0.00000 -0.00006 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00010 0.00007 0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00004 -0.00001 0.00006 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 2.87922 2.86004 2.78728 1.87040 2.88769 2.82304 2.07394 2.97954 2.88419 2.09368 2.07280 2.07383 2.87355 2.09615 2.67870 2.68547 2.67885 2.67325 2.67030 2.07359 2.66853 2.07005 2.66880 2.07522 2.67055 2.06633 2.67101 2.07103 2.67273 2.07138 2.07090 2.67315 2.07119 2.67165 2.07125 2.07102 1.88293 2.01552 1.96774 2.14670 2.01008 2.05151 1.88798 1.92270 1.89457 2.01418 1.84572 1.89437 2.00116 1.99646 2.09133 2.07947 2.02058 1.93576 1.90896 1.90023 1.96568 1.83888 1.91232 2.09584 2.11730 2.06984 2.08071 2.12198 2.08041 2.11102 2.08386 2.08826 2.10361 2.08168 2.09724 2.10470 2.09291 2.08548 2.09872 2.07410 2.11021 2.09513 2.09224 2.09581 2.10142 2.08885 2.09291 2.08534 2.09829 2.09955 2.09467 2.09288 2.09560 2.10145 2.08874 2.09300 2.08639 2.09741 2.09936 1.44373 -2.66105 -0.57191 -0.91115 -3.12736 1.08380 -2.12756 1.93941 -0.13261 1.43103 -0.78518 -2.85721 -2.68738 -0.01162 0.02800 2.70377 -0.89878 -3.04477 1.15464 1.26341 -0.88258 -2.96635 -2.92575 1.21145 -0.87232 -2.00950 1.11002 2.12983 -1.03384 0.06264 -3.10102 2.84983 -0.30588 -1.27245 1.85503 0.76814 -2.38757 3.11954 -0.03172 -0.00058 3.13135 -3.12116 0.05899 -0.00131 -3.10435 3.12061 -0.03595 -0.00721 3.11942 -3.12206 0.03828 0.00541 -3.11743 -0.00161 3.13726 -3.13352 0.00535 0.00543 -3.13247 3.10812 -0.02978 0.00247 3.13552 -3.12423 0.00883 0.00110 -3.13948 3.12355 -0.01703 0.00566 -3.14153 -3.13320 0.00279 -0.00757 3.13962 3.13032 -0.00567 0.00409 3.13853 -3.12895 0.00549 -0.00587 -3.14031 3.13470 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.003527 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.362257e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 5 6 26 4 5 19 6 7 20 21 22 8 23 9 10 11 12 13 24 14 25 16 27 17 28 15 29 15 30 31 18 32 18 33 34 1.5236 1.5133 1.4749 0.9898 1.5281 1.4939 1.0975 1.5768 1.5262 1.1079 1.0969 1.0974 1.5206 1.1092 1.4175 1.4211 1.4176 1.4146 1.4131 1.0973 1.4121 1.0954 1.4123 1.0982 1.4132 1.0935 1.4135 1.0959 1.4143 1.0961 1.0959 1.4146 1.096 1.4138 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 6 1 1 4 4 5 3 3 3 6 6 7 1 1 3 3 21 2 2 2 4 4 8 4 4 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 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 26 4 19 5 19 19 6 7 20 7 20 20 21 22 21 22 22 4 8 23 8 23 23 9 10 10 11 12 12 13 24 24 14 25 25 16 27 27 17 28 28 15 29 29 15 30 30 14 31 31 18 32 32 18 33 33 17 34 34 107.8867 115.4832 112.743 123.0008 115.1649 117.5454 108.17 110.1713 108.5518 115.3928 105.7568 108.54 114.6588 114.3896 119.8299 119.1503 115.7616 110.9034 109.3827 108.8803 112.6233 105.357 109.5678 120.0819 121.3153 118.5914 119.2181 121.5788 119.1982 120.9541 119.3957 119.6479 120.5286 119.2742 120.16 120.5912 119.9149 119.4883 120.2477 118.8369 120.9065 120.0414 119.8756 120.0828 120.4033 119.681 119.9154 119.48 120.2245 120.2947 120.0156 119.9132 120.0694 120.4047 119.6752 119.9201 119.5409 120.1725 120.2853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 1 1 1 5 5 5 19 19 19 4 4 19 19 3 3 3 7 7 7 20 20 20 3 3 6 6 20 20 2 2 4 4 23 23 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 32 32 12 12 33 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 4 8 23 6 7 20 6 7 20 6 7 20 21 22 21 22 2 8 23 2 8 23 2 8 23 9 10 9 10 9 10 11 12 11 12 11 12 13 24 13 24 14 25 14 25 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 18 32 18 32 18 33 18 33 14 31 14 31 13 31 13 31 17 34 17 34 16 34 16 82.7602 -152.4281 -32.7219 -52.1862 -179.1554 62.1202 -121.8784 111.1524 -7.572 82.0081 -44.9611 -163.6854 -153.9785 -0.6652 1.6061 154.9194 -51.5099 -174.4688 66.1428 72.3752 -50.5837 -169.9722 -167.6481 69.393 -49.9955 -115.1847 63.565 121.9872 -59.263 3.5468 -177.7034 163.3006 -17.5125 -72.894 106.2929 44.0182 -136.7949 178.7437 -1.8089 -0.0398 179.4075 -178.8383 3.3758 -0.0704 -177.8563 178.7956 -2.0645 -0.4109 178.729 -178.8774 2.1975 0.3097 -178.6155 -0.0888 179.7543 -179.5347 0.3083 0.3105 -179.4766 178.0768 -1.7104 0.1381 179.65 -179.0054 0.5066 0.0632 -179.8787 178.9658 -0.9761 0.3252 -179.9984 -179.5175 0.1589 -0.4362 179.8877 179.3504 -0.3257 0.2373 179.8262 -179.2739 0.315 -0.3381 -179.9265 179.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.1699999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518863 0.000000 1.465652 2.897179 0.000000 2.521070 2.464503 1.520588 0.000000 1.464461 4.343389 1.502872 2.632967 0.000000 3.024650 1.442569 2.510273 1.556458 3.758909 0.000000 3.809325 3.056368 2.468675 1.511717 3.523586 2.578723 0.000000 4.443856 2.374189 3.863639 2.542273 5.036193 1.511389 3.023663 0.000000 4.688003 4.411797 3.443631 2.517435 4.061513 3.718491 1.403270 3.851535 0.000000 4.546611 2.910682 3.144503 2.537316 4.404198 3.094664 1.402769 3.487032 2.424923 0.000000 4.969155 3.664149 4.621670 3.255910 5.503548 2.513554 3.853630 1.403106 4.305860 4.617433 0.000000 5.534721 2.692840 4.748588 3.481632 6.071505 2.533449 3.442198 1.400543 4.260259 3.399913 2.427896 0.000000 5.955916 5.351069 4.618050 3.805452 5.239491 4.884017 2.426512 4.847030 1.397829 2.795823 5.352756 4.913044 0.000000 5.844790 4.202435 4.399433 3.817981 5.508268 4.427843 2.426028 4.562676 2.796755 1.396561 5.605137 4.190182 2.419491 0.000000 6.449451 5.270206 5.009903 4.316167 5.864568 5.175301 2.804726 5.150753 2.424267 2.423347 5.927700 4.887530 1.398154 1.398760 0.000000 6.361061 4.771850 5.944627 4.509773 6.829369 3.800367 4.815295 2.422965 5.048187 5.457802 1.397090 2.798104 5.861714 6.216534 6.402414 0.000000 6.812034 4.076468 6.045207 4.676807 7.295346 3.814561 4.496267 2.422614 5.012432 4.480382 2.799235 1.397907 5.467423 4.984871 5.459360 2.421666 0.000000 7.165180 4.938358 6.553804 5.098069 7.624148 4.309899 5.087937 2.798620 5.365616 5.402334 2.423958 2.423130 5.915592 5.948327 6.192139 1.399221 1.398103 0.000000 2.151342 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13263 0.85903 0.96993 0.95286 1.22597 0.98562 1.13795 0.40828 0.27668 0.33604 1.13227 0.85952 0.93759 0.91927 1.23522 1.18291 1.04841 0.44653 0.39709 0.31286 1.17440 0.81392 0.76338 0.53384 0.91614 0.72932 0.92699 0.06989 0.02933 0.14974 1.17428 0.81392 0.72511 0.63864 0.85726 0.88367 0.90692 0.06799 0.04776 0.16551 1.17435 0.81420 0.76559 0.60693 0.92560 0.80419 0.88714 0.17786 0.11028 0.12809 1.17441 0.81394 0.73514 0.67221 0.89156 0.94447 0.72423 0.08980 0.26613 0.01053 1.17436 0.81389 0.75510 0.39119 0.77641 0.89675 0.93056 0.19349 -0.16615 -0.27958 1.17435 0.81386 0.75682 0.38829 0.87531 0.85337 0.87820 -0.08506 -0.05075 -0.06551 1.17436 0.81400 0.75359 0.53746 0.77118 0.92806 0.93069 0.24553 0.11461 0.18469 1.17434 0.81395 0.75303 0.54519 0.75857 0.93083 0.94524 0.23276 0.03511 0.20399 1.17434 0.81403 0.74989 0.53854 0.89839 0.86442 0.87389 0.10697 0.23668 0.18482 1.17435 0.81398 0.75370 0.54534 0.90632 0.83958 0.88318 0.06278 0.12783 0.22347 1.17438 0.81412 0.75545 0.51207 0.76162 0.92467 0.93642 0.23656 0.02042 0.08970 1.17438 0.81408 0.75430 0.52213 0.75929 0.92916 0.93506 0.24176 0.02928 0.09390 1.17439 0.81414 0.75533 0.52341 0.76428 0.93995 0.91748 0.23975 0.14713 -0.02718 1.17438 0.81412 0.75518 0.50788 0.89910 0.84805 0.87555 0.09056 0.10356 0.16715 1.17438 0.81409 0.75458 0.51548 0.89570 0.85706 0.87044 0.03554 0.20742 0.11990 1.17439 0.81414 0.75510 0.52164 0.90939 0.84957 0.86300 0.16117 0.12618 0.07084 0.51853 0.19968 0.50889 0.27190 0.51859 0.25814 0.51891 0.25560 0.51185 0.23343 0.52097 0.24846 0.51135 0.19658 0.49044 0.14534 0.52098 0.24291 0.51391 0.22135 0.52004 0.25378 0.52020 0.25160 0.51999 0.24985 0.52024 0.25385 0.51998 0.25265 0.51998 0.25115 1.2350 -0.4567 -1.1270 1.7332 -100.8300 -105.7799 -97.1472 1.3280 2.3865 -3.0892 0.4223 -4.5276 4.1052 1.3280 2.3865 -3.0892 -16.3135 -49.8627 -8.3752 -8.5466 -0.4383 -12.7845 12.2603 3.7761 2.5609 7.3027 -2838.8633 -2093.9298 -752.9057 110.2902 181.9779 -159.7979 3.9144 157.9022 -12.4759 -874.3040 -607.0876 -411.6212 -66.7239 41.9196 9.2067 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 0 0 224.1699999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287754 0.000000 1.523551 2.858375 0.000000 2.580639 2.514180 1.528112 0.000000 1.513338 4.233552 1.493908 2.655863 0.000000 2.960863 1.474932 2.514756 1.576754 3.718220 0.000000 3.902264 3.201994 2.504582 1.526225 3.625358 2.622864 0.000000 4.428180 2.444664 3.885260 2.577411 5.049770 1.520621 3.056855 0.000000 4.898967 4.539894 3.563330 2.550992 4.313921 3.724181 1.417527 3.804458 0.000000 4.557815 3.159408 3.126471 2.569701 4.423790 3.222500 1.421077 3.628181 2.440672 0.000000 5.028107 3.750395 4.637308 3.246101 5.518110 2.535019 3.781915 1.417592 4.098596 4.664875 0.000000 5.502327 2.785249 4.803941 3.574903 6.131744 2.562495 3.581751 1.414621 4.330901 3.659593 2.442801 0.000000 6.172356 5.533138 4.744763 3.857048 5.506977 4.924018 2.463054 4.830831 1.413053 2.824632 5.159318 5.023988 0.000000 5.902996 4.466063 4.423367 3.865958 5.591901 4.552401 2.460146 4.688969 2.816910 1.412135 5.616282 4.453197 2.442502 0.000000 6.601730 5.508050 5.098291 4.375740 6.058559 5.266696 2.849782 5.211819 2.448337 2.452759 5.837291 5.083201 1.413454 1.414341 0.000000 6.438529 4.887096 5.978353 4.524895 6.876970 3.840783 4.760054 2.457999 4.829442 5.522519 1.412268 2.826485 5.632533 6.233650 6.291345 0.000000 6.814570 4.189835 6.107884 4.765223 7.378264 3.856648 4.601814 2.452017 5.027804 4.703226 2.818111 1.413201 5.508809 5.209593 5.598543 2.443740 0.000000 7.219293 5.067189 6.611250 5.158454 7.705244 4.361547 5.111523 2.841320 5.252389 5.541033 2.448312 2.453209 5.796362 6.055284 6.181972 1.414578 1.413775 0.000000 2.195111 2.811613 1.097482 2.228421 2.225452 2.999976 2.716803 4.345222 3.919833 2.807925 5.321769 4.993825 4.877954 4.035909 4.928411 6.606680 6.344851 7.048463 0.000000 2.841755 3.418229 2.154038 1.107906 2.706109 2.159251 2.152237 2.849161 2.595958 3.460487 3.004167 4.062909 4.007690 4.612328 4.836257 4.269943 5.070161 5.160028 3.098745 0.000000 2.208731 4.962876 2.250591 3.603745 1.096893 4.669612 4.361226 6.046963 5.027757 4.955339 6.591296 7.045738 6.074704 6.013759 6.510441 7.946622 8.327453 8.728783 2.547297 3.755526 0.000000 2.205944 4.842535 2.243508 2.878982 1.097442 4.014934 3.848646 5.156894 4.223543 4.906300 5.342069 6.363383 5.469771 6.011445 6.255010 6.647230 7.492665 7.620365 3.160100 2.485787 1.858479 0.000000 2.589297 2.112970 2.739432 2.154745 3.598916 1.109232 3.510726 2.161602 4.496314 4.247572 2.727801 3.363521 5.798554 5.604559 6.268854 4.098914 4.544735 4.844405 3.419409 2.351497 4.584660 3.795501 0.000000 4.913458 5.017877 3.791255 2.745677 4.249076 3.937113 2.177252 3.976769 1.097307 3.436016 3.912679 4.752516 2.175965 3.914175 3.440101 4.636192 5.363788 5.315476 4.400439 2.322155 5.043468 3.883239 4.490722 0.000000 4.295475 2.489931 3.036619 2.772738 4.456299 3.036076 2.177574 3.651168 3.432631 1.095427 4.894179 3.585729 3.919646 2.179094 3.444944 5.831779 4.785500 5.789228 2.474532 3.831218 4.929686 5.123769 4.026543 4.340095 0.000000 2.756962 0.989779 2.706126 2.861792 3.913855 2.012917 3.781752 3.248850 5.144534 3.777601 4.425684 3.734528 6.202495 5.121940 6.197827 5.650405 5.125053 5.943755 2.605823 3.715526 4.535799 4.639467 2.212653 5.557490 3.024663 0.000000 4.627308 4.128615 4.445321 3.192153 5.052604 2.733717 4.007754 2.183640 4.237633 5.106301 1.098167 3.439790 5.446987 6.144248 6.297386 2.174242 3.916148 3.439980 5.301149 2.629291 6.148786 4.712322 2.569680 3.809907 5.366145 4.617242 0.000000 5.485453 2.392554 4.731963 3.748662 6.166935 2.759382 3.653480 2.165394 4.621498 3.334433 3.428477 1.093458 5.212182 4.108549 4.997903 3.919748 2.186370 3.448569 4.682401 4.481518 6.970900 6.576674 3.654607 5.230782 2.997057 3.340101 4.336232 0.000000 7.005437 6.548463 5.632699 4.727520 6.226477 5.820030 3.452102 5.614625 2.177294 3.920554 5.720696 5.838297 1.095943 3.437974 2.179882 6.034611 6.146467 6.240551 5.852710 4.679573 6.780334 6.037014 6.626000 2.501774 5.015499 7.219489 5.939768 6.136335 0.000000 6.582564 4.890394 5.149293 4.742575 6.362935 5.255950 3.449883 5.397058 3.913011 2.174526 6.441583 4.945539 3.436871 1.096132 2.179037 7.007441 5.662167 6.662665 4.574779 5.585142 6.686444 6.895773 6.324026 5.010258 2.505433 5.511341 7.048042 4.398877 4.345782 0.000000 7.668908 6.510229 6.156375 5.471592 7.077758 6.330947 3.945658 6.191556 3.442646 3.446119 6.782149 5.929607 2.181345 2.182895 1.095875 7.099859 6.290500 6.868997 5.925882 5.909934 7.463217 7.266563 7.347998 4.346046 4.350837 7.211527 7.283715 5.811172 2.514451 2.513825 0.000000 7.073346 5.865395 6.702658 5.267617 7.437494 4.711348 5.548927 3.448775 5.425603 6.438994 2.177064 3.922477 6.213884 7.113050 7.020695 1.096030 3.438833 2.180821 7.428527 4.815539 8.523427 7.062955 4.814498 5.040578 6.820896 6.568749 2.499435 5.015668 6.458261 7.938899 7.792549 0.000000 7.675886 4.813096 6.907777 5.631954 8.248314 4.735709 5.304748 3.442142 5.734555 5.152082 3.914162 2.175367 6.009693 5.451848 5.881725 3.438005 1.096064 2.178523 7.011338 6.039910 9.147720 8.435111 5.482293 6.190220 5.173208 5.753962 5.012176 2.517577 6.639074 5.716739 6.433684 4.346378 0.000000 8.305171 6.130701 7.685431 6.215478 8.761252 5.457460 6.076563 3.937259 6.080667 6.464402 3.442264 3.446685 6.471985 6.830172 6.841653 2.181853 2.182339 1.095940 8.116619 6.171623 9.787805 8.633571 5.918837 6.114216 6.753999 7.013776 4.344988 4.356690 6.792778 7.389060 7.411168 2.514573 2.513175 0.000000 0.4864102 0.3698667 0.2653850 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= 206 207 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9134 LenP2D= 30204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.07D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 207 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.398731709372 -768.484334210094 -0.085602500722 -768.645150629251 -0.160816419157 -768.656635054206 -0.011484424956 -768.663344193118 -0.006709138911 -768.664029409050 -0.000685215932 -768.664041377833 -0.000011968783 -768.664045393821 -0.000004015988 -768.664134128158 -0.000088734337 -768.664134733872 -0.000000605714 -768.664134547925 0.000000185946 -768.664134848757 -0.000000300831 -768.664134855018 -0.000000006262 -768.664134855374 -0.000000000355 -768.664134855469 -0.000000000096 -768.664134855472 -0.000000000002 -768.664134855 16 7.655787394611e+02 -4.342647215059e+03 1.532567124042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85886162e-01 -1.79673811e-01 -4.43406899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 1 1 1 1 -0.011858467 0.036025370 0.013112524 0.004750054 -0.003300958 0.021034697 -0.000825837 -0.012057681 -0.005712268 -0.003033265 0.005871277 -0.011007162 0.010112314 -0.007242487 -0.003245560 -0.004257948 0.006681488 -0.004385472 -0.004952154 0.010211392 -0.004556545 0.005862823 0.009475820 -0.001716972 0.000005228 0.000090540 -0.002872119 0.003828807 0.001917755 0.011535275 0.001738533 0.001390823 -0.002206636 0.005434143 -0.004426618 0.007938110 0.000033474 -0.005122665 -0.009500520 0.001358551 -0.004845503 0.007044983 0.001417631 -0.010296502 0.000413869 -0.005940958 0.002602244 -0.008310777 -0.001710174 -0.006189433 0.005336974 -0.009467799 -0.004576971 -0.001770334 0.003151878 -0.002801250 -0.000901748 0.005057809 -0.001747909 0.007950732 0.007001126 -0.002203953 0.001404919 -0.004046441 -0.004559749 -0.006326257 -0.000403651 -0.005743664 -0.006070565 -0.001186911 0.003918344 -0.004610661 0.000305591 -0.000373619 -0.001040472 0.004642738 0.006288590 0.003406077 0.002075860 0.005228747 -0.003285753 -0.000486247 0.001078463 0.000307882 -0.000085491 -0.002850962 -0.004392770 0.000713994 -0.002544154 0.004339828 0.000726555 -0.005640738 -0.000249820 -0.003394319 0.001605376 -0.003838518 -0.001572492 -0.003685351 0.002974474 -0.004994952 -0.002176062 -0.000799414 0.036025370 0.006619037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.674137694581 -768.674151010159 -0.000013315578 -768.674150794761 0.000000215398 -768.674151120476 -0.000000325715 -768.674151135160 -0.000000014684 -768.674151138328 -0.000000003168 -768.674151138426 -0.000000000099 -768.674151138447 -0.000000000021 -768.674151138416 0.000000000031 -768.674151138 9 7.647499451646e+02 -4.310510598865e+03 1.516996813779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 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 -18.780553 -18.764375 -9.962922 -9.959628 -9.957588 -9.922104 -9.915084 -9.908746 -9.904785 -9.904090 -9.903908 -9.903565 -9.901390 -9.901016 -9.899313 -9.899238 -9.898445 -9.893570 -0.966428 -0.933074 -0.780059 -0.769923 -0.728411 -0.684964 -0.671645 -0.666972 -0.651942 -0.620191 -0.589498 -0.554910 -0.544116 -0.539102 -0.525768 -0.507581 -0.473609 -0.456905 -0.455590 -0.440068 -0.429654 -0.406429 -0.406224 -0.398272 -0.385170 -0.379378 -0.372823 -0.368702 -0.365574 -0.358083 -0.339968 -0.334301 -0.316567 -0.313893 -0.307004 -0.303001 -0.296556 -0.291969 -0.282549 -0.274421 -0.234323 -0.224416 -0.223630 -0.218762 -0.214249 -0.208807 -0.038934 -0.038090 -0.032340 -0.026972 0.015431 0.032426 0.053084 0.084403 0.088289 0.093671 0.097482 0.106381 0.107376 0.111204 0.124405 0.132170 0.138404 0.139939 0.146565 0.150810 0.158659 0.169413 0.173060 0.180014 0.182059 0.187929 0.206050 0.215488 0.217825 0.222093 0.232102 0.239225 0.250854 0.255023 0.261699 0.269766 0.273008 0.280554 0.283616 0.296515 0.305290 0.306573 0.315521 0.321993 0.328104 0.335809 0.343013 0.351214 0.360328 0.361775 0.366469 0.368703 0.372787 0.377546 0.388199 0.393570 0.398329 0.403146 0.405318 0.407148 0.418404 0.423764 0.429086 0.430647 0.445291 0.449824 0.454818 0.470024 0.475029 0.490575 0.499170 0.503685 0.526418 0.538117 0.551334 0.574210 0.586857 0.592183 0.605759 0.620180 0.625954 0.636320 0.643566 0.654982 0.665114 0.675141 0.681453 0.692097 0.717320 0.729221 0.739011 0.761074 0.810191 0.830480 0.850335 0.860006 0.867074 0.897578 0.915310 0.917498 0.923709 0.934064 0.944820 0.954362 0.968501 0.985718 1.035127 1.041138 1.048571 1.058188 1.075832 1.093641 1.108846 1.122098 1.132262 1.156139 1.159590 1.186181 1.210235 1.271972 1.287369 1.308384 1.318183 1.353998 1.380537 1.436221 1.510383 1.533002 1.636916 1.773426 22.291479 22.362526 22.456117 22.533304 22.551437 22.560740 22.566208 22.605602 22.628299 22.658995 22.677534 22.686725 22.697013 22.709258 22.777238 22.794317 41.484964 41.536984 29.118532 29.117970 15.956481 15.959169 15.957292 15.955824 15.955159 15.954244 15.955745 15.955713 15.955158 15.955872 15.955504 15.955220 15.956158 15.954340 15.955893 15.954466 2.300731 2.523188 1.494439 1.502889 1.559836 1.619546 1.601783 1.607689 1.711338 1.870237 1.602439 1.448457 1.446472 1.483192 1.464211 1.478013 1.107521 1.101149 1.411557 1.268732 1.301212 1.338494 1.367825 1.370326 1.447506 1.322768 1.293777 1.209908 1.213864 1.482920 1.598791 1.438787 1.041662 1.100628 1.513642 1.570401 1.371583 1.447464 1.807497 1.791301 1.827633 1.538019 1.796779 1.267267 1.271676 1.511083 1.380276 1.444611 1.439938 1.416045 1.922311 1.913213 1.991099 1.161319 1.167568 1.594372 1.499921 1.431031 1.188989 1.389662 1.616135 1.148411 1.170509 1.259058 1.239175 1.347604 1.345662 1.344344 1.511794 1.474505 1.341416 1.452134 1.340987 1.443020 1.248235 1.440779 1.149711 1.122628 1.392017 1.397335 1.451485 1.307753 1.422284 1.345398 1.343993 1.460534 1.617805 1.473952 1.338190 1.561013 1.718398 1.550272 1.416938 1.492745 1.763418 1.781373 1.766745 1.812716 2.055586 1.654437 2.061176 1.865053 1.843276 1.945155 1.757688 1.512681 1.749038 1.945237 1.976728 1.715201 1.853343 2.242927 2.071348 2.202761 2.114542 1.913446 2.121950 1.656867 1.869449 1.883742 2.192093 2.138018 2.145487 1.993506 2.237716 2.646562 3.130906 2.202142 2.688485 1.959228 2.338882 2.197733 1.868734 2.212609 2.371701 2.747765 2.621259 2.428729 2.551228 2.562573 2.705337 2.747919 2.870987 2.805981 2.821154 2.912570 2.892863 2.981837 2.871661 2.951621 2.856284 2.952803 2.915481 3.070562 3.042394 3.020045 2.997763 2.853181 2.851286 2.630582 2.646774 2.652901 2.679139 2.571811 2.676752 2.804181 2.889080 2.719821 2.974709 2.765700 2.803728 3.088722 2.983028 2.990970 5.002842 4.958639 57.412544 57.405761 57.410184 57.409940 57.407390 57.405985 57.406387 57.392602 57.400906 57.396248 57.393599 57.396912 57.391445 57.391658 57.381669 57.382359 105.847229 105.847207 7.647499451646D+02 PT3212.100S 2018-04-11T23:56:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O 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 H H H H -0.285009 -0.471663 -0.106972 -0.281054 -0.394239 -0.322423 0.513991 0.461125 -0.454177 -0.393025 -0.441958 -0.330528 -0.225417 -0.253343 -0.248667 -0.235531 -0.244589 -0.245417 0.281789 0.219210 0.223276 0.225495 0.254718 0.230569 0.292074 0.364221 0.236115 0.264740 0.226174 0.228199 0.230158 0.225907 0.227375 0.228875 0.00000 -9.92210 -9.91508 -9.90875 -9.90478 -9.90409 -9.90391 -9.90356 -9.90139 -9.90102 -9.89931 -9.89924 -9.89844 -9.89357 -0.96643 -0.93307 -0.78006 -0.76992 -0.72841 -0.68496 -0.67165 -0.66697 -0.65194 -0.62019 -0.58950 -0.55491 -0.54412 -0.53910 -0.52577 -0.50758 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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 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 -18.78055 -18.76437 -9.96292 -9.95963 -9.95759 -9.92210 -9.91508 -9.90875 -9.90478 -9.90409 -9.90391 -9.90356 -9.90139 -9.90102 -9.89931 -9.89924 -9.89844 -9.89357 -0.96643 -0.93307 -0.78006 -0.76992 -0.72841 -0.68496 -0.67165 -0.66697 -0.65194 -0.62019 -0.58950 -0.55491 -0.54412 -0.53910 -0.52577 -0.50758 -0.47361 -0.45690 -0.45559 -0.44007 -0.42965 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13273 0.85896 0.97548 0.96533 1.21656 0.95860 1.13022 0.41712 0.29281 0.36122 1.13233 0.85947 0.94098 0.92802 1.22740 1.17315 1.04157 0.44172 0.38936 0.33497 1.17446 0.81391 0.76201 0.55083 0.91202 0.72054 0.91824 0.07480 0.03067 0.15777 1.17431 0.81392 0.72506 0.64042 0.85202 0.87536 0.91016 0.06864 0.05164 0.16549 1.17441 0.81420 0.76362 0.62129 0.91936 0.80220 0.87093 0.17064 0.11255 0.12827 1.17445 0.81394 0.73428 0.67739 0.87800 0.94896 0.71442 0.08986 0.24852 0.01929 1.17440 0.81394 0.75416 0.41067 0.77543 0.88916 0.91643 0.18383 -0.15852 -0.26962 1.17439 0.81389 0.75556 0.41299 0.86643 0.83257 0.88954 -0.08075 -0.00452 -0.12563 1.17440 0.81402 0.75331 0.55343 0.77092 0.92118 0.91792 0.24488 0.10839 0.18064 1.17438 0.81400 0.75226 0.56206 0.76221 0.92256 0.93037 0.23736 0.04453 0.18742 1.17437 0.81405 0.74893 0.55573 0.88742 0.84557 0.88445 0.11029 0.23677 0.16557 1.17438 0.81401 0.75308 0.56105 0.89150 0.81675 0.90442 0.08007 0.14369 0.22010 1.17442 0.81414 0.75541 0.52224 0.76259 0.91670 0.92489 0.23411 0.02000 0.09514 1.17441 0.81412 0.75454 0.53113 0.76113 0.91972 0.92349 0.24386 0.02534 0.09378 1.17442 0.81417 0.75525 0.53554 0.76336 0.93483 0.90399 0.23487 0.14346 -0.01592 1.17442 0.81415 0.75496 0.51990 0.88572 0.82753 0.89075 0.08887 0.12525 0.15181 1.17442 0.81413 0.75486 0.52445 0.88298 0.83448 0.88605 0.04895 0.21000 0.09712 1.17442 0.81417 0.75491 0.53370 0.89826 0.83026 0.87417 0.16421 0.15739 0.04124 0.51755 0.19723 0.51517 0.26747 0.51381 0.26389 0.51396 0.26387 0.51389 0.23460 0.51672 0.26151 0.51287 0.22144 0.48433 0.14652 0.51682 0.25834 0.51266 0.22322 0.51632 0.26005 0.51638 0.25972 0.51604 0.25691 0.51656 0.26137 0.51642 0.26116 0.51621 0.25867 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 33 34 O O 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 H H H H -0.309049 -0.468966 -0.115258 -0.277004 -0.377480 -0.299104 0.510113 0.465531 -0.439091 -0.387161 -0.423148 -0.359040 -0.219651 -0.241514 -0.243984 -0.233364 -0.227409 -0.242739 0.285224 0.217350 0.222306 0.222172 0.251514 0.221771 0.265683 0.369153 0.224841 0.264120 0.223632 0.223908 0.227043 0.222070 0.222411 0.225121 0.00000 5.06543007e-01 -2.88496507e-01 -6.83170090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2875 -0.7333 -1.7364 2.2827 -100.1117 -105.9954 -98.0487 1.9860 2.2592 -4.7356 1.2736 -4.6102 3.3366 1.9860 2.2592 -4.7356 -11.9633 -51.4616 -12.9472 -4.6495 -2.0281 -10.5696 5.6313 0.7934 -4.3106 2.1616 -2853.5372 -2164.2754 -781.3424 104.9295 154.3243 -184.2554 -44.9870 134.3888 -60.0859 -897.2680 -611.3978 -433.0078 -88.9849 29.0294 0.9407 0 -768.6741511 2.875E-9 1.538E-5 0.946854,-3.4275395,2.4806855,1.4765189,1.6796754,-3.5207982 C01 [X(C16H16O2)] 0.506543 -0.2884965 -0.6831701 @ -0.000030906 0.000047347 0.000041347 -0.000006111 0.000011781 0.000025243 0.000003368 -0.000050751 0.000016783 -0.000009054 0.000029696 0.000022529 0.000039496 -0.000010411 -0.000057298 0.000024850 0.000002620 -0.000045016 -0.000001918 -0.000024496 -0.000031359 -0.000000488 -0.000015354 0.000012480 0.000000962 0.000027977 0.000002952 0.000003148 -0.000014521 0.000013411 0.000006386 0.000016927 -0.000003431 -0.000003771 0.000003503 0.000001378 0.000001529 -0.000012257 0.000006494 -0.000002798 0.000006851 0.000006241 -0.000007264 0.000001013 -0.000018306 -0.000001990 -0.000001047 0.000001162 -0.000000536 -0.000001844 -0.000000242 0.000000982 0.000008940 -0.000004976 0.000010001 0.000004127 -0.000002645 -0.000005591 0.000004562 -0.000006468 -0.000003617 -0.000011551 0.000020004 -0.000006063 -0.000009553 0.000018080 -0.000001347 0.000003475 0.000013113 0.000003748 -0.000001151 0.000002735 -0.000001754 -0.000003453 -0.000005682 -0.000003340 -0.000015623 -0.000002577 0.000001809 -0.000001824 0.000004700 -0.000000991 -0.000003894 -0.000004539 -0.000001943 0.000001291 -0.000002065 -0.000003335 -0.000005798 -0.000008208 -0.000003850 0.000001112 -0.000008146 0.000001968 0.000004789 0.000001156 -0.000002025 0.000001736 -0.000006313 0.000000445 0.000005784 -0.000002542 224.1699999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000290790 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29933.inp" -scrdir="/scratch/" chk=000290790-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 000290790 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000063 0.095335 0.029714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.0897018732 212 496 212 64 64 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 34 34 34 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 0 0 224.1699999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287755 0.000000 1.523552 2.858376 0.000000 2.580639 2.514180 1.528112 0.000000 1.513338 4.233552 1.493908 2.655863 0.000000 2.960863 1.474931 2.514756 1.576754 3.718220 0.000000 3.902264 3.201994 2.504582 1.526225 3.625358 2.622863 0.000000 4.428180 2.444664 3.885260 2.577411 5.049770 1.520621 3.056855 0.000000 4.898967 4.539894 3.563330 2.550992 4.313921 3.724180 1.417527 3.804458 0.000000 4.557815 3.159408 3.126471 2.569701 4.423790 3.222500 1.421077 3.628181 2.440672 0.000000 5.028107 3.750395 4.637308 3.246101 5.518110 2.535020 3.781915 1.417592 4.098596 4.664875 0.000000 5.502327 2.785248 4.803941 3.574903 6.131744 2.562494 3.581750 1.414621 4.330901 3.659593 2.442801 0.000000 6.172355 5.533138 4.744763 3.857048 5.506976 4.924018 2.463054 4.830831 1.413053 2.824632 5.159318 5.023988 0.000000 5.902996 4.466062 4.423367 3.865958 5.591901 4.552401 2.460146 4.688968 2.816910 1.412135 5.616282 4.453197 2.442502 0.000000 6.601731 5.508050 5.098291 4.375740 6.058559 5.266696 2.849783 5.211819 2.448337 2.452760 5.837292 5.083201 1.413454 1.414342 0.000000 6.438529 4.887096 5.978354 4.524895 6.876970 3.840784 4.760054 2.458000 4.829441 5.522519 1.412267 2.826486 5.632533 6.233650 6.291345 0.000000 6.814570 4.189835 6.107884 4.765222 7.378263 3.856647 4.601813 2.452017 5.027803 4.703226 2.818111 1.413201 5.508809 5.209593 5.598542 2.443740 0.000000 7.219293 5.067189 6.611250 5.158454 7.705243 4.361547 5.111522 2.841320 5.252389 5.541033 2.448311 2.453209 5.796362 6.055284 6.181972 1.414577 1.413776 0.000000 2.195111 2.811613 1.097481 2.228420 2.225452 2.999976 2.716803 4.345222 3.919834 2.807925 5.321769 4.993825 4.877954 4.035909 4.928412 6.606680 6.344851 7.048463 0.000000 2.841755 3.418229 2.154038 1.107906 2.706109 2.159251 2.152238 2.849161 2.595958 3.460487 3.004168 4.062909 4.007690 4.612328 4.836257 4.269942 5.070161 5.160028 3.098745 0.000000 2.208731 4.962876 2.250591 3.603746 1.096893 4.669612 4.361227 6.046963 5.027758 4.955339 6.591297 7.045738 6.074703 6.013759 6.510441 7.946622 8.327453 8.728783 2.547297 3.755527 0.000000 2.205944 4.842536 2.243509 2.878982 1.097442 4.014935 3.848647 5.156894 4.223544 4.906300 5.342069 6.363383 5.469771 6.011445 6.255011 6.647230 7.492665 7.620365 3.160100 2.485788 1.858478 0.000000 2.589297 2.112970 2.739432 2.154745 3.598916 1.109232 3.510725 2.161602 4.496314 4.247572 2.727801 3.363520 5.798554 5.604558 6.268854 4.098914 4.544734 4.844404 3.419408 2.351497 4.584661 3.795502 0.000000 4.913459 5.017877 3.791255 2.745678 4.249076 3.937113 2.177253 3.976770 1.097308 3.436016 3.912680 4.752516 2.175965 3.914175 3.440101 4.636192 5.363787 5.315476 4.400439 2.322156 5.043468 3.883239 4.490722 0.000000 4.295475 2.489931 3.036619 2.772738 4.456299 3.036075 2.177574 3.651168 3.432631 1.095427 4.894179 3.585729 3.919646 2.179094 3.444945 5.831779 4.785500 5.789228 2.474532 3.831219 4.929686 5.123769 4.026543 4.340096 0.000000 2.756962 0.989780 2.706126 2.861791 3.913855 2.012917 3.781751 3.248850 5.144534 3.777601 4.425685 3.734528 6.202494 5.121939 6.197828 5.650405 5.125053 5.943755 2.605822 3.715527 4.535799 4.639468 2.212653 5.557490 3.024663 0.000000 4.627308 4.128615 4.445321 3.192153 5.052604 2.733717 4.007754 2.183641 4.237632 5.106301 1.098168 3.439790 5.446987 6.144247 6.297386 2.174242 3.916148 3.439979 5.301149 2.629291 6.148785 4.712322 2.569680 3.809906 5.366145 4.617243 0.000000 5.485453 2.392553 4.731963 3.748662 6.166935 2.759382 3.653479 2.165394 4.621497 3.334433 3.428477 1.093458 5.212182 4.108549 4.997903 3.919749 2.186370 3.448569 4.682401 4.481518 6.970900 6.576675 3.654607 5.230782 2.997057 3.340101 4.336233 0.000000 7.005437 6.548464 5.632699 4.727521 6.226477 5.820030 3.452103 5.614625 2.177294 3.920554 5.720696 5.838297 1.095943 3.437975 2.179882 6.034611 6.146466 6.240551 5.852710 4.679574 6.780335 6.037015 6.626000 2.501774 5.015500 7.219489 5.939768 6.136335 0.000000 6.582564 4.890394 5.149293 4.742575 6.362935 5.255950 3.449883 5.397058 3.913011 2.174526 6.441583 4.945539 3.436871 1.096132 2.179037 7.007442 5.662167 6.662665 4.574779 5.585142 6.686444 6.895773 6.324026 5.010258 2.505433 5.511341 7.048042 4.398878 4.345782 0.000000 7.668909 6.510229 6.156376 5.471592 7.077759 6.330947 3.945658 6.191556 3.442646 3.446119 6.782149 5.929607 2.181345 2.182896 1.095875 7.099859 6.290499 6.868997 5.925883 5.909934 7.463217 7.266563 7.347998 4.346046 4.350838 7.211527 7.283715 5.811172 2.514451 2.513825 0.000000 7.073346 5.865395 6.702658 5.267617 7.437493 4.711348 5.548927 3.448775 5.425603 6.438994 2.177063 3.922476 6.213884 7.113050 7.020695 1.096029 3.438833 2.180820 7.428526 4.815538 8.523427 7.062955 4.814497 5.040578 6.820896 6.568749 2.499435 5.015668 6.458261 7.938899 7.792549 0.000000 7.675886 4.813095 6.907777 5.631954 8.248313 4.735708 5.304748 3.442142 5.734555 5.152082 3.914162 2.175367 6.009694 5.451848 5.881726 3.438005 1.096064 2.178523 7.011338 6.039910 9.147720 8.435111 5.482293 6.190221 5.173208 5.753962 5.012176 2.517576 6.639074 5.716740 6.433685 4.346378 0.000000 8.305171 6.130701 7.685431 6.215478 8.761251 5.457459 6.076563 3.937259 6.080666 6.464402 3.442264 3.446685 6.471985 6.830171 6.841653 2.181853 2.182339 1.095940 8.116619 6.171622 9.787805 8.633571 5.918836 6.114216 6.753999 7.013776 4.344987 4.356691 6.792777 7.389060 7.411168 2.514572 2.513175 0.000000 C16H16O2 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 0 0 224.1699999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,5,7,8,3,4,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:34OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s1s3;s2s4;s4;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s4;s5;s5;s6;s9;s10;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4864102 0.3698667 0.2653850 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= 9870 NPrTT= 50512 LenC2= 9134 LenP2D= 30204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.07D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.427763607208 -768.503112372581 -0.075348765373 -768.649549503242 -0.146437130662 -768.663404239342 -0.013854736100 -768.672559925441 -0.009155686099 -768.673890983393 -0.001331057952 -768.673908904514 -0.000017921121 -768.673917866933 -0.000008962419 -768.674070640993 -0.000152774060 -768.674071085687 -0.000000444694 -768.674070993025 0.000000092662 -768.674071179059 -0.000000186034 -768.674071187595 -0.000000008537 -768.674071187770 -0.000000000175 -768.674071187853 -0.000000000083 -768.674071187837 0.000000000016 -768.674071188 16 7.647504046651e+02 -4.310511268621e+03 1.516997090895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.04D+02 6.33D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 6.85D+01 1.56D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.99D-01 8.33D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 9.90D-05 6.90D-04. 69 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.51D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.75D-12 8.69D-08. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 7.36D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.430 20.685 166.472 -5.382 11.991 160.012 265.190 53.796 305.481 -17.213 32.605 350.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2545S 2018-04-12T00:07:36.000+02:00 -18.78055 -18.76437 -9.96293 -9.95963 -9.95760 -9.92210 -9.91508 -9.90874 -9.90478 -9.90409 -9.90391 -9.90356 -9.90138 -9.90101 -9.89930 -9.89922 -9.89844 -9.89356 -0.96643 -0.93307 -0.78006 -0.76991 -0.72841 -0.68496 -0.67164 -0.66697 -0.65194 -0.62019 -0.58950 -0.55491 -0.54411 -0.53910 -0.52577 -0.50758 -0.47361 -0.45689 -0.45559 -0.44007 -0.42965 -0.40643 -0.40622 -0.39827 -0.38517 -0.37938 -0.37283 -0.36870 -0.36557 -0.35808 -0.33997 -0.33430 -0.31656 -0.31389 -0.30700 -0.30300 -0.29655 -0.29197 -0.28255 -0.27442 -0.23432 -0.22441 -0.22363 -0.21876 -0.21425 -0.20881 -0.03893 -0.03809 -0.03234 -0.02697 0.01541 0.03243 0.05309 0.08441 0.08829 0.09367 0.09748 0.10638 0.10739 0.11121 0.12441 0.13217 0.13841 0.13994 0.14657 0.15081 0.15867 0.16941 0.17306 0.18001 0.18206 0.18792 0.20602 0.21548 0.21782 0.22210 0.23206 0.23921 0.25081 0.25504 0.26171 0.26975 0.27300 0.28057 0.28362 0.29653 0.30526 0.30659 0.31554 0.32202 0.32812 0.33580 0.34303 0.35120 0.36033 0.36177 0.36648 0.36871 0.37280 0.37756 0.38822 0.39359 0.39833 0.40315 0.40530 0.40716 0.41848 0.42382 0.42912 0.43066 0.44533 0.44981 0.45484 0.47001 0.47502 0.49057 0.49919 0.50373 0.52640 0.53810 0.55136 0.57425 0.58687 0.59222 0.60580 0.62019 0.62597 0.63636 0.64359 0.65499 0.66517 0.67518 0.68149 0.69210 0.71733 0.72922 0.73901 0.76105 0.81023 0.83047 0.85035 0.86001 0.86706 0.89758 0.91532 0.91750 0.92371 0.93407 0.94483 0.95437 0.96852 0.98573 1.03512 1.04118 1.04854 1.05817 1.07588 1.09370 1.10885 1.12211 1.13227 1.15614 1.15959 1.18617 1.21023 1.27198 1.28738 1.30837 1.31816 1.35397 1.38054 1.43621 1.51040 1.53301 1.63687 1.77343 22.29148 22.36253 22.45611 22.53331 22.55144 22.56075 22.56622 22.60560 22.62830 22.65900 22.67754 22.68673 22.69702 22.70927 22.77725 22.79432 41.48497 41.53699 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 33 34 O O 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 H H H H -0.309049 -0.469055 -0.115488 -0.276551 -0.377478 -0.299039 0.510144 0.465445 -0.439225 -0.387097 -0.423178 -0.358964 -0.219594 -0.241487 -0.244045 -0.233437 -0.227288 -0.242766 0.285239 0.217288 0.222304 0.222190 0.251494 0.221836 0.265566 0.369152 0.224812 0.264120 0.223621 0.223888 0.227065 0.222095 0.222360 0.225121 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 O O C C C C C C C C C C C C C C C C -0.309049 -0.099904 0.169751 -0.059263 0.067016 -0.047545 0.510144 0.465445 -0.217389 -0.121531 -0.198365 -0.094844 0.004027 -0.017599 -0.016980 -0.011342 -0.004929 -0.017645 0.00000 -4.96405955e-01 4.62129120e-01 -5.88495711e-01 1.68430146e+02 2.06845403e+01 1.66472179e+02 -5.38223397e+00 1.19905280e+01 1.60011924e+02 -11.1067 -3.1995 -0.0008 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