Gaussian 09 GINC-KIMIK2079 CBGUSER 000272981 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23778.inp" -scrdir="/scratch/" chk=000272981.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 000272981 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 4 6 13 16 15 17 5 6 8 9 10 7 18 11 12 19 20 21 22 23 24 25 26 27 13 28 14 29 15 15 30 31 32 33 34 35 36 1.452 1.4637 1.391 1.4552 1.3875 1.455 1.51 1.4871 1.5361 1.5377 1.5373 1.4886 1.0994 1.4025 1.4031 1.0935 1.0954 1.0997 1.0986 1.0945 1.0951 1.0975 1.0934 1.0982 1.3978 1.0888 1.3958 1.0947 1.4142 1.4003 1.0897 1.0961 1.0949 1.0932 1.0961 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 13 15 1 5 4 4 4 8 8 9 1 1 4 4 7 6 6 11 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 7 7 13 7 7 14 2 2 11 12 12 15 3 3 13 2 2 2 31 31 32 3 3 3 34 34 35 2 3 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 5 6 8 9 10 9 10 10 7 18 7 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 11 15 15 15 30 30 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 113.628 114.286 114.0839 120.3751 114.0143 105.3843 105.3467 110.7495 110.1217 111.0372 117.4554 113.385 117.5814 120.6939 116.0988 118.9973 120.5229 120.4787 112.6641 111.1457 110.8154 107.011 107.802 107.1475 111.3085 112.239 110.7882 107.1733 107.3956 107.7095 111.1997 111.4694 111.3204 108.1003 106.6699 107.8741 119.1933 121.8032 119.0033 120.4098 118.9975 120.5915 116.7402 122.7914 120.324 119.5167 121.1852 119.298 123.2244 116.5637 120.0431 110.6498 102.2096 109.2349 111.7248 111.266 111.3925 110.9417 102.1466 108.9874 111.7755 111.2539 111.3666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 17 17 15 15 15 1 1 1 6 6 6 5 5 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 4 4 18 18 6 6 12 12 6 6 11 11 7 7 28 28 7 7 29 29 2 2 11 11 12 12 30 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 16 16 16 15 15 17 17 17 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 15 31 32 33 13 14 34 35 36 8 9 10 8 9 10 7 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 12 11 12 11 12 13 28 13 28 14 29 14 29 2 15 2 15 15 30 15 30 3 14 3 14 3 13 3 13 -117.4332 66.9279 -55.1135 -174.2089 67.7074 62.3588 -122.3716 -53.5396 -172.7931 69.2907 33.4123 155.0708 -87.439 -34.3686 87.2899 -155.2199 -151.1219 1.4105 71.8985 -168.0065 -48.9785 -46.7455 73.3495 -167.6225 -169.9501 -49.8551 69.1729 54.2694 -65.8555 173.6972 178.022 57.8971 -62.5502 -59.304 -179.4289 60.1238 65.4715 -173.8231 -53.3228 -57.8953 62.8102 -176.6896 179.0685 -60.226 60.2742 -163.0543 17.3228 129.5514 -50.0715 -24.2386 156.1385 179.4577 -0.65 -0.9193 178.9731 -178.6495 0.9546 1.7332 -178.6627 -176.571 -0.8179 3.5337 179.2867 -0.7764 179.3578 179.6258 -0.24 -7.6344 177.2537 176.8779 1.766 -176.386 -0.957 3.4823 178.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 49869 LenC2= 8680 LenP2D= 28011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.78D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00263 0.00274 0.00300 0.00406 0.00912 0.00962 0.01601 0.01813 0.01927 0.02005 0.02076 0.02092 0.02096 0.02108 0.02115 0.02119 0.02935 0.03932 0.04290 0.04683 0.05270 0.05400 0.05490 0.05557 0.05618 0.05630 0.05731 0.06381 0.10044 0.10095 0.10247 0.10596 0.10671 0.13638 0.14627 0.15667 0.15881 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16040 0.16047 0.16141 0.16202 0.16406 0.17210 0.17741 0.22426 0.23137 0.23861 0.24550 0.24677 0.24994 0.25392 0.25458 0.27189 0.28049 0.28864 0.28945 0.29360 0.32141 0.33448 0.33572 0.33719 0.33819 0.33858 0.33915 0.34015 0.34142 0.34217 0.34237 0.34246 0.34267 0.34279 0.34331 0.34388 0.34421 0.34432 0.34657 0.34873 0.34988 0.36876 0.37678 0.38470 0.39656 0.41733 0.43226 0.45395 0.45882 0.46838 0.47173 0.48300 0.52835 RFO step: Lambda=-1.01316277D-06. 1 2 3 0.00177384 0.00000185 0.00000000 0.00000113 0.00000037 0.00000037 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 R37 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 A60 A61 A62 A63 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 2.99738 2.82749 2.67535 2.80065 2.67060 2.80245 2.88843 2.80408 2.92423 2.92880 2.92045 2.81419 2.07997 2.67380 2.68116 2.08938 2.08731 2.08805 2.08604 2.08944 2.08788 2.08669 2.08814 2.08606 2.66407 2.07224 2.65998 2.06687 2.69363 2.67239 2.06878 2.08821 2.07990 2.09147 2.08779 2.07973 2.09083 1.99772 2.00493 1.94439 2.05996 2.01974 1.80005 1.83229 1.94247 1.92638 1.93705 2.06730 1.96695 2.06500 2.06093 2.01177 2.08976 2.10751 2.08591 1.96112 1.90772 1.92887 1.87323 1.90503 1.88561 1.93226 1.94351 1.91224 1.89170 1.89475 1.88817 1.92522 1.92739 1.92511 1.89806 1.88843 1.89883 2.10732 2.11818 2.05765 2.09336 2.07487 2.11487 2.06364 2.13210 2.08677 2.10570 2.12058 2.05681 2.13459 2.06174 2.08608 1.93799 1.84011 1.92044 1.93052 1.91511 1.91858 1.93900 1.83862 1.91810 1.93193 1.91615 1.91884 -2.05439 1.12707 -1.01033 -3.10176 1.11342 1.09888 -2.08507 -1.00144 -3.09420 1.12270 0.74917 2.87429 -1.37901 -0.37479 1.75034 -2.50296 -2.63608 -0.07349 1.28140 -2.92420 -0.85119 -0.76572 1.31186 -2.89831 -2.92460 -0.84702 1.22599 0.95784 -1.14803 3.04705 3.13429 1.02842 -1.05968 -0.99609 -3.10196 1.09312 1.19744 -2.98717 -0.88770 -0.99044 1.10814 -3.07558 3.13073 -1.05388 1.04559 -2.33069 0.80680 2.65309 -0.49260 0.07464 -3.07105 3.12944 -0.02071 -0.00811 3.12493 -3.10971 0.01764 0.02780 -3.12804 -3.13532 -0.03253 0.01453 3.11733 -0.00654 3.11997 -3.13355 -0.00704 -0.02987 -3.12853 -3.13109 0.05344 -3.13462 -0.03417 0.02152 3.12196 0.00007 0.00028 0.00003 0.00001 -0.00013 -0.00005 0.00025 0.00009 -0.00008 -0.00003 -0.00006 -0.00017 -0.00003 0.00001 -0.00012 -0.00011 -0.00007 -0.00006 -0.00005 -0.00009 -0.00004 -0.00005 -0.00008 -0.00006 -0.00009 -0.00008 -0.00006 0.00001 -0.00017 -0.00006 -0.00005 -0.00007 -0.00002 -0.00011 -0.00007 -0.00003 -0.00011 -0.00002 -0.00013 -0.00005 0.00015 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00007 -0.00009 0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00005 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00007 0.00003 0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00008 0.00000 0.00002 0.00001 0.00005 0.00006 0.00006 -0.00005 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00017 0.00044 0.00013 -0.00001 0.00009 -0.00001 0.00026 -0.00010 0.00017 -0.00004 0.00014 -0.00017 0.00001 -0.00001 0.00005 0.00007 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00001 0.00004 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-0.00076 -0.00095 -0.00108 -0.00103 -0.00295 -0.00278 -0.00319 -0.00302 -0.00347 -0.00330 0.00033 0.00031 0.00016 0.00014 -0.00020 -0.00031 -0.00003 -0.00014 -0.00003 -0.00022 -0.00001 -0.00020 -0.00005 -0.00009 0.00007 0.00003 0.00004 -0.00005 0.00023 0.00014 -0.00010 -0.00001 -0.00006 0.00003 -0.00058 0.00131 0.00008 0.00009 -0.00020 0.00000 0.00056 -0.00014 -0.00019 -0.00009 -0.00022 -0.00050 -0.00008 0.00008 -0.00020 -0.00024 -0.00015 -0.00007 -0.00010 -0.00020 -0.00007 -0.00009 -0.00017 -0.00013 -0.00010 -0.00018 -0.00009 0.00003 -0.00023 -0.00005 -0.00012 -0.00015 -0.00004 -0.00026 -0.00018 -0.00005 -0.00027 0.00011 -0.00005 0.00033 0.00067 0.00041 0.00027 -0.00013 -0.00007 -0.00032 -0.00014 0.00015 -0.00093 0.00006 0.00025 0.00042 0.00005 -0.00007 0.00002 0.00003 0.00009 -0.00013 -0.00009 0.00025 -0.00015 0.00000 0.00014 0.00028 -0.00005 -0.00024 -0.00015 -0.00016 0.00015 0.00014 0.00000 -0.00010 -0.00004 -0.00006 -0.00009 0.00016 0.00003 -0.00003 -0.00001 -0.00015 0.00012 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-0.00034 -0.00026 -0.00038 -0.00019 0.00029 0.00060 0.00057 0.00088 -0.00109 -0.00077 0.00057 0.00058 0.00026 0.00027 -0.00028 -0.00074 0.00004 -0.00043 0.00076 -0.00020 0.00075 -0.00021 -0.00040 -0.00035 0.00008 0.00012 -0.00012 -0.00115 0.00088 -0.00015 -0.00055 0.00045 -0.00059 0.00041 2.99697 2.82924 2.67556 2.80073 2.67049 2.80244 2.88925 2.80384 2.92421 2.92868 2.92038 2.81352 2.07990 2.67387 2.68101 2.08920 2.08716 2.08793 2.08595 2.08929 2.08781 2.08662 2.08802 2.08593 2.66387 2.07211 2.65988 2.06691 2.69352 2.67227 2.06870 2.08809 2.07988 2.09127 2.08765 2.07969 2.09063 1.99761 2.00474 1.94460 2.06036 2.02019 1.80022 1.83197 1.94258 1.92605 1.93698 2.06754 1.96559 2.06558 2.06082 2.01226 2.08974 2.10753 2.08591 1.96127 1.90760 1.92855 1.87307 1.90524 1.88584 1.93221 1.94363 1.91239 1.89177 1.89458 1.88804 1.92500 1.92754 1.92517 1.89799 1.88846 1.89888 2.10728 2.11814 2.05774 2.09339 2.07482 2.11488 2.06351 2.13219 2.08677 2.10564 2.12062 2.05684 2.13471 2.06158 2.08615 1.93818 1.84008 1.92031 1.93049 1.91517 1.91852 1.93892 1.83858 1.91794 1.93196 1.91636 1.91888 -2.05415 1.12829 -1.00975 -3.10123 1.11411 1.09559 -2.08734 -0.99980 -3.09253 1.12444 0.75051 2.87615 -1.37728 -0.37453 1.75110 -2.50233 -2.63577 -0.07128 1.28328 -2.92250 -0.84946 -0.76445 1.31295 -2.89719 -2.92308 -0.84568 1.22737 0.95665 -1.14934 3.04572 3.13381 1.02782 -1.06031 -0.99698 -3.10297 1.09210 1.19718 -2.98756 -0.88790 -0.99084 1.10760 -3.07592 3.13048 -1.05426 1.04540 -2.33041 0.80741 2.65366 -0.49171 0.07355 -3.07183 3.13001 -0.02012 -0.00785 3.12520 -3.10999 0.01689 0.02783 -3.12847 -3.13457 -0.03273 0.01528 3.11712 -0.00694 3.11962 -3.13347 -0.00692 -0.02999 -3.12968 -3.13021 0.05329 -3.13516 -0.03372 0.02093 3.12237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000055 0.007490 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351341e-06 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 R37 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 17 17 17 4 6 13 16 15 17 5 6 8 9 10 7 18 11 12 19 20 21 22 23 24 25 26 27 13 28 14 29 15 15 30 31 32 33 34 35 36 1.5861 1.4962 1.4157 1.482 1.4132 1.483 1.5285 1.4839 1.5474 1.5499 1.5454 1.4892 1.1007 1.4149 1.4188 1.1057 1.1046 1.1049 1.1039 1.1057 1.1049 1.1042 1.105 1.1039 1.4098 1.0966 1.4076 1.0937 1.4254 1.4142 1.0948 1.105 1.1006 1.1068 1.1048 1.1005 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 15 1 5 4 4 4 8 8 9 1 1 4 4 7 6 6 11 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 7 7 13 7 7 14 2 2 11 12 12 15 3 3 13 2 2 2 31 31 32 3 3 3 34 34 35 2 3 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 5 6 8 9 10 9 10 10 7 18 7 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 11 15 15 15 30 30 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 114.4611 114.8743 111.4051 118.027 115.7227 103.1354 104.9823 111.2953 110.3737 110.9847 118.4476 112.6977 118.3156 118.0826 115.2658 119.7346 120.7512 119.5138 112.3638 109.3041 110.5159 107.3281 109.1501 108.0373 110.7106 111.3547 109.5632 108.3865 108.561 108.184 110.3069 110.4311 110.3007 108.7509 108.1992 108.7952 120.7408 121.3628 117.8947 119.9406 118.8812 121.1731 118.2376 122.1603 119.563 120.6477 121.5001 117.8468 122.303 118.1291 119.5238 111.0387 105.4307 110.0333 110.6104 109.728 109.9264 111.0963 105.3453 109.8988 110.6913 109.7874 109.9415 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 17 17 15 15 15 1 1 1 6 6 6 5 5 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 4 4 18 18 6 6 12 12 6 6 11 11 7 7 28 28 7 7 29 29 2 2 11 11 12 12 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 16 16 16 15 15 17 17 17 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 15 31 32 33 13 14 34 35 36 8 9 10 8 9 10 7 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 12 11 12 11 12 13 28 13 28 14 29 14 29 2 15 2 15 15 30 15 30 3 14 3 14 3 13 3 -117.7076 64.5763 -57.8879 -177.7178 63.7943 62.9613 -119.466 -57.3783 -177.2848 64.3261 42.924 164.6848 -79.0113 -21.4737 100.2872 -143.4089 -151.036 -4.2107 73.4189 -167.5445 -48.7694 -43.8726 75.1639 -166.061 -167.5675 -48.5309 70.2442 54.88 -65.7771 174.5833 179.5813 58.9242 -60.7154 -57.072 -177.7291 62.6313 68.6083 -171.1523 -50.8615 -56.7479 63.4915 -176.2177 179.3777 -60.3829 59.9079 -133.5389 46.2265 152.0109 -28.2237 4.2763 -175.9583 179.3036 -1.1864 -0.4647 179.0453 -178.1733 1.0104 1.5927 -179.2237 -179.6408 -1.8636 0.8326 178.6098 -0.3747 178.7612 -179.5393 -0.4034 -1.7115 -179.2514 -179.3982 3.0618 -179.6003 -1.958 1.233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 218.1439999999999 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126926 0.000000 6.466107 2.931889 0.000000 1.452033 5.997161 6.484634 0.000000 2.485570 7.078217 7.880761 1.510022 0.000000 1.463704 4.864352 5.669476 1.487082 2.600485 0.000000 2.523418 3.662132 4.180946 2.545063 3.884756 1.488624 0.000000 2.839234 7.504100 8.635644 2.554964 1.536129 2.996417 4.469311 0.000000 3.717896 6.884843 7.950005 2.424212 1.537732 3.285240 4.281396 2.529437 0.000000 3.174354 8.349265 8.769506 2.423242 1.537275 3.797359 4.966219 2.519455 2.534759 0.000000 3.784838 2.374580 3.727603 3.669363 4.793311 2.491464 1.402543 5.237047 4.849761 6.052869 0.000000 2.902119 4.185129 3.655159 3.082818 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 35 H 1S 2S 36 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 1.13272 0.85882 0.98166 0.98135 1.18202 0.97482 1.15928 0.36998 0.28990 0.32786 1.13228 0.85944 0.93839 0.91033 1.22966 1.08365 1.13537 0.37171 0.25888 0.37823 1.13228 0.85944 0.93903 0.90673 0.96642 1.35062 1.13237 0.15313 0.47975 0.36545 1.16014 0.82973 0.90885 0.92506 0.94205 0.78795 1.07808 0.08160 0.08852 0.28781 1.17445 0.81399 0.74558 0.44227 0.78298 0.86658 0.88755 -0.00394 0.00306 0.00918 1.17439 0.81388 0.76938 0.62572 0.88350 0.76769 0.91210 0.02380 0.11199 0.13915 1.17431 0.81390 0.75666 0.38459 0.89188 0.88157 0.85147 -0.16672 -0.11267 0.00305 1.17420 0.81428 0.72447 0.70022 0.91904 0.93942 0.87358 0.22293 0.23954 0.13790 1.17422 0.81427 0.72640 0.69214 0.92861 0.86375 0.93140 0.22655 0.13292 0.23819 1.17422 0.81425 0.72696 0.68962 0.90042 0.91497 0.90793 0.18667 0.20383 0.20588 1.17432 0.81393 0.74744 0.57040 0.90640 0.88428 0.85173 0.16910 0.20377 0.24601 1.17435 0.81402 0.75111 0.56284 0.92708 0.87853 0.82415 0.08479 0.17231 0.15501 1.17436 0.81390 0.76603 0.30980 0.88629 0.81769 0.86362 -0.02346 0.06827 0.10379 1.17435 0.81401 0.75119 0.54519 0.92092 0.86817 0.84644 0.01611 0.18122 0.22659 1.17437 0.81392 0.76832 0.31507 0.79134 0.90142 0.87043 -0.02277 0.07570 0.12772 1.17434 0.81427 0.74885 0.68926 0.93461 0.83734 0.87690 0.18924 0.12601 0.14783 1.17433 0.81428 0.74867 0.69109 0.81455 0.97814 0.85741 0.12426 0.20158 0.13669 0.51508 0.25098 0.51726 0.27855 0.51279 0.25896 0.50823 0.23846 0.51086 0.24916 0.51578 0.26272 0.51250 0.27057 0.51235 0.25471 0.51438 0.27917 0.51129 0.25216 0.51436 0.22479 0.51066 0.22011 0.51328 0.23028 0.51408 0.23169 0.51687 0.25358 0.51823 0.25657 0.51323 0.22923 0.51687 0.25430 0.51801 0.25526 0.3995 -2.4001 -0.8071 2.5635 -84.1778 -99.3715 -105.4010 2.9782 0.6909 1.2184 12.1390 -3.0548 -9.0842 2.9782 0.6909 1.2184 62.5624 -10.9801 26.2859 37.2031 -18.8289 -1.0186 -2.1576 4.5982 17.9938 -6.8728 -5747.7600 -920.8967 -507.0978 210.3486 -107.3878 174.6628 -55.6796 -55.3102 -72.9217 -1173.2578 -1211.2966 -240.3014 -37.8893 -17.2094 84.1746 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 0 0 218.1439999999999 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.096339 0.000000 6.566872 2.934431 0.000000 1.586146 6.193831 6.579551 0.000000 2.573279 7.304960 7.982555 1.528489 0.000000 1.496243 4.935491 5.738034 1.483855 2.582552 0.000000 2.565019 3.731478 4.249140 2.552621 3.885041 1.489206 0.000000 2.971864 7.443476 8.616891 2.604599 1.547435 2.941976 4.394736 0.000000 3.848075 7.418417 8.078578 2.411437 1.549856 3.368318 4.344714 2.557071 0.000000 3.139039 8.599134 8.955367 2.438442 1.545438 3.738522 4.980710 2.539305 2.550680 0.000000 3.728092 2.424941 3.759285 3.798731 4.934400 2.511950 1.414914 5.151993 5.239667 6.191753 0.000000 3.093167 4.249721 3.723829 2.983942 4.481268 2.528131 1.418808 5.332957 4.868194 5.277074 2.448043 0.000000 4.914198 1.415734 2.486359 4.971351 6.207101 3.812417 2.455326 6.539150 6.389697 7.406061 1.409767 2.834586 0.000000 4.438505 3.764392 2.425186 4.375254 5.851612 3.815329 2.447017 6.679959 6.093345 6.656346 2.818608 1.407603 2.453230 0.000000 5.198968 2.486847 1.413222 5.210403 6.604873 4.325520 2.836656 7.208311 6.775983 7.612233 2.449922 2.451663 1.425407 1.414169 0.000000 7.196153 1.482038 3.125325 7.027176 8.071829 5.919031 4.697374 8.308988 7.916057 9.408931 3.491572 5.060653 2.436871 4.405457 3.106762 0.000000 7.237911 3.104987 1.482992 7.522419 8.937041 6.514073 5.071781 9.408725 9.193649 9.909909 4.402204 4.708277 3.101760 3.510904 2.441222 3.498830 0.000000 2.172829 4.957612 6.290622 2.225082 2.747656 1.100675 2.197372 2.533631 3.474911 4.084406 2.672246 3.479240 4.079558 4.643152 4.893039 5.946701 6.970107 0.000000 3.448995 6.859449 8.332200 3.010468 2.217879 2.941053 4.246084 1.105651 2.721735 3.509757 4.727499 5.368979 6.109111 6.617601 6.945828 7.650479 9.106300 2.212473 0.000000 3.937889 8.498358 9.696838 3.524478 2.178231 4.035311 5.484440 1.104558 2.920430 2.681582 6.236737 6.373993 7.622020 7.733055 8.291372 9.321463 10.509318 3.619163 1.780449 0.000000 2.531736 7.395670 8.573532 2.799762 2.194072 2.874307 4.345787 1.104949 3.506380 2.875870 5.100581 5.297865 6.493593 6.642996 7.163103 8.420874 9.224518 2.476548 1.801363 1.787952 0.000000 4.159143 7.590057 7.858732 2.597402 2.197886 3.743264 4.464311 3.519003 1.103885 2.783335 5.472294 4.667857 6.469029 5.810111 6.632812 7.996500 9.073194 4.119947 3.766593 3.898846 4.355227 0.000000 4.072782 6.649247 7.560496 2.703240 2.207400 3.193683 3.988233 2.815847 1.105686 3.520179 4.629583 4.692159 5.748286 5.805572 6.281161 7.056656 8.664980 3.114603 2.533167 3.337460 3.757176 1.791951 0.000000 4.713332 8.382209 9.154962 3.394841 2.183923 4.346478 5.408269 2.802406 1.104856 2.811008 6.241851 5.970878 7.417715 7.196635 7.857673 8.839578 10.270222 4.299579 2.990435 2.735435 3.855232 1.793244 1.790450 0.000000 2.842175 8.753388 9.107503 2.745400 2.189107 3.830844 5.108329 2.759951 3.511717 1.104230 6.330233 5.407705 7.557279 6.795402 7.759280 9.702951 9.934966 4.182461 3.826948 2.941572 2.656000 3.798728 4.367971 3.818138 0.000000 4.153769 9.479060 9.955851 3.418416 2.191266 4.659353 5.951173 2.817105 2.804708 1.104996 7.090564 6.315745 8.338183 7.688068 8.608487 10.237180 10.935527 4.838122 3.767009 2.508294 3.311575 3.129300 3.830188 2.612696 1.795772 0.000000 3.469495 8.721865 8.726421 2.592536 2.188778 4.049330 5.053725 3.501473 2.798416 1.103896 6.362325 5.057034 7.446279 6.363765 7.453596 9.456819 9.763072 4.622859 4.368807 3.730322 3.847544 2.576426 3.805569 3.178987 1.788664 1.795998 0.000000 4.019907 2.607545 4.635092 4.137001 5.008072 2.747614 2.195340 4.908692 5.314620 6.378129 1.096582 3.452562 2.153241 3.914877 3.431507 3.669963 5.120406 2.444197 4.305703 5.950330 4.853681 5.745851 4.599219 6.210441 6.509933 7.180146 6.718080 0.000000 2.853587 5.343019 4.607907 2.642255 4.132305 2.727684 2.169867 5.194509 4.602432 4.641521 3.432626 1.093742 3.928156 2.184363 3.448770 6.123448 5.607231 3.808670 5.441005 6.157319 5.168675 4.262972 4.674761 5.676520 4.755980 5.702912 4.265620 4.351499 0.000000 5.144305 4.637504 2.606823 5.051378 6.535131 4.712906 3.449855 7.500561 6.746372 7.164970 3.912960 2.188641 3.432532 1.094753 2.155152 5.127106 3.691683 5.621693 7.528874 8.520652 7.467268 6.314340 6.560056 7.839833 7.297749 8.204361 6.724588 5.008963 2.545769 0.000000 7.536419 2.143222 2.436437 7.325457 8.475364 6.335782 4.985266 8.884838 8.289336 9.723484 3.974156 5.037350 2.717976 4.125554 2.842456 1.105033 2.946797 6.536682 8.314784 9.914195 9.004564 8.227066 7.498489 9.255886 10.029830 10.593584 9.649281 4.402683 6.054238 4.642939 0.000000 8.050252 2.067817 3.929232 7.964791 8.956062 6.779189 5.623714 9.062635 8.819227 10.331033 4.323073 6.075271 3.330675 5.419194 4.067171 1.100638 3.959797 6.692189 8.337853 10.057341 9.139715 8.969513 7.916771 9.703621 10.596290 11.137982 10.439890 4.308841 7.152980 6.125925 1.813495 0.000000 7.062289 2.131932 3.778555 6.680944 7.586581 5.675587 4.593286 7.833373 7.256654 8.976984 3.466885 5.063084 2.747387 4.610358 3.513497 1.106756 4.433723 5.635207 7.113553 8.792020 8.078669 7.350202 6.330775 8.119215 9.377952 9.729963 9.038609 3.541095 6.072018 5.382208 1.808775 1.807381 0.000000 7.248796 2.407690 2.144607 7.587237 8.922038 6.425879 5.049505 9.222278 9.192561 10.004223 4.121666 4.996526 2.835702 3.992491 2.721678 2.931842 1.104813 6.713251 8.820705 10.318965 9.019244 9.197468 8.578852 10.237588 10.020107 10.997655 9.974847 4.634204 5.991318 4.421871 2.679227 3.193535 3.966329 0.000000 8.283172 3.912916 2.067436 8.500045 9.918330 7.545918 6.082416 10.440870 10.094741 10.879851 5.414358 5.628532 4.062460 4.335691 3.331554 3.965174 1.100546 8.014879 10.124016 11.537269 10.291443 9.913488 9.549575 11.169254 10.937782 11.902835 10.677866 6.119281 6.481219 4.324029 3.212465 4.286600 4.919728 1.814123 0.000000 6.962916 3.752384 2.130814 7.434517 8.896629 6.456377 5.082156 9.371819 9.319855 9.747886 4.610054 4.617873 3.507532 3.498710 2.755464 4.429558 1.106422 6.985949 9.178465 10.473833 9.078916 9.198937 8.898228 10.410664 9.661752 10.809233 9.592536 5.374972 5.408877 3.578307 3.980020 4.908439 5.327723 1.808981 1.807198 0.000000 1.1350548 0.1931965 0.1814957 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 49869 LenC2= 8640 LenP2D= 27827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.73D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.751338219083 -785.846565965459 -0.095227746375 -786.032585830265 -0.186019864807 -786.043619324887 -0.011033494621 -786.055140008244 -0.011520683358 -786.056177432464 -0.001037424219 -786.056231917975 -0.000054485512 -786.056242004832 -0.000010086856 -786.056358691101 -0.000116686269 -786.056358754748 -0.000000063647 -786.056359027727 -0.000000272978 -786.056359099236 -0.000000071509 -786.056359113439 -0.000000014203 -786.056359113839 -0.000000000400 -786.056359113895 -0.000000000056 -786.056359113894 0.000000000002 -786.056359114 16 7.831459584271e+02 -4.279378681871e+03 1.487819638474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57156924e-01 -9.44274817e-01 -3.17525693e-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 35 36 8 8 8 7 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 1 1 1 0.003409510 0.055087786 -0.028565997 0.004093463 0.000449544 -0.009337551 0.002648678 -0.003871182 0.008816538 -0.003116744 -0.039923864 0.036209768 -0.006538690 -0.004066218 -0.005691515 0.007379220 -0.006918406 -0.000279070 -0.013767800 -0.002818779 -0.006736707 -0.001998459 0.004986247 -0.004185505 0.002087357 -0.000327420 0.005881676 0.002247744 0.003725504 0.004039527 -0.000871421 0.005227258 0.000258502 -0.007919964 0.009926690 0.006766361 -0.005627848 0.003966154 -0.005882825 -0.004281795 0.001842680 0.001886818 -0.006085772 0.001037565 0.006463322 0.007537869 -0.004221555 -0.006827042 0.009291488 -0.002779761 0.005764415 -0.003187653 -0.002298562 0.001887540 0.004206222 -0.005781864 -0.004122297 -0.005687375 -0.002335216 0.001682607 0.001013417 0.003437352 -0.000272710 0.001523035 0.001501835 0.004161156 0.004459851 -0.002369286 -0.005816262 -0.006296916 -0.001210736 -0.001144225 0.000010548 0.004503188 -0.003222690 -0.006436876 -0.003858750 -0.001801674 0.003035935 -0.001888007 0.003285881 -0.000264035 -0.002893506 -0.003352550 -0.000308485 -0.000211968 -0.001323511 0.002597467 0.000913898 0.001783410 0.003275370 -0.000764356 0.005745903 0.004320176 -0.007527088 0.004422518 -0.003667874 -0.006426769 0.005161763 0.002061926 -0.001827318 -0.005322060 0.008175669 0.001199327 -0.004978650 0.002682759 0.006515585 -0.005354866 0.055087786 0.009152974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.072142151008 -786.072197452306 -0.000055301297 -786.072185275975 0.000012176331 -786.072199154386 -0.000013878411 -786.072199475874 -0.000000321488 -786.072199514756 -0.000000038882 -786.072199516738 -0.000000001981 -786.072199516967 -0.000000000230 -786.072199517026 -0.000000000059 -786.072199516992 0.000000000034 -786.072199517 10 7.822674760476e+02 -4.248618892665e+03 1.473057057267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 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 -18.784949 -18.783868 -18.783801 -14.045337 -9.978687 -9.963982 -9.963266 -9.947541 -9.942811 -9.941699 -9.918004 -9.912925 -9.908422 -9.905663 -9.891323 -9.888476 -9.881330 -0.986529 -0.966201 -0.946238 -0.781802 -0.771796 -0.701417 -0.686000 -0.668739 -0.639570 -0.625811 -0.623378 -0.619357 -0.583340 -0.557338 -0.520855 -0.494801 -0.474260 -0.452940 -0.442859 -0.433038 -0.421653 -0.412220 -0.401951 -0.397602 -0.392739 -0.389334 -0.380712 -0.380212 -0.362196 -0.359435 -0.352730 -0.345528 -0.331734 -0.328570 -0.322816 -0.317391 -0.316426 -0.300782 -0.297480 -0.289556 -0.280011 -0.254941 -0.248804 -0.231725 -0.212353 -0.201780 -0.192656 -0.053003 -0.039677 -0.031575 0.026965 0.050054 0.054169 0.077728 0.093103 0.095913 0.098202 0.110005 0.115078 0.119237 0.124152 0.127951 0.129475 0.148898 0.152626 0.153860 0.159693 0.163218 0.165323 0.169545 0.172274 0.174317 0.176686 0.179147 0.190881 0.195798 0.200192 0.204906 0.214041 0.221506 0.232274 0.237800 0.239996 0.247245 0.256157 0.257713 0.278786 0.280331 0.284818 0.288433 0.291156 0.304218 0.307889 0.319624 0.320284 0.333917 0.345318 0.353671 0.359917 0.365028 0.371194 0.374723 0.379571 0.389385 0.398661 0.399682 0.404761 0.411883 0.418511 0.433759 0.444836 0.454745 0.463280 0.485635 0.493553 0.502601 0.516037 0.525669 0.536223 0.572233 0.578591 0.606119 0.614176 0.625734 0.644159 0.665831 0.688148 0.716469 0.741267 0.768603 0.779383 0.820516 0.822500 0.833204 0.845943 0.860730 0.881895 0.889348 0.903550 0.921900 0.923379 0.943428 0.957333 0.963005 0.970637 0.979163 1.002050 1.031567 1.047956 1.062015 1.069860 1.089911 1.094489 1.096471 1.115214 1.123319 1.133638 1.138589 1.141101 1.155308 1.164187 1.176926 1.195209 1.216686 1.253820 1.272988 1.285210 1.320545 1.366481 1.447973 1.488430 1.710199 1.719013 1.750852 22.288675 22.496486 22.508930 22.516474 22.534300 22.580361 22.614063 22.632853 22.643953 22.647614 22.680811 22.718545 22.784515 31.499636 41.504252 41.546619 41.562002 29.117544 29.117518 29.117595 22.046604 15.955928 15.956093 15.955560 15.960861 15.958568 15.958560 15.953699 15.953338 15.954134 15.954392 15.956186 15.955962 15.956064 2.201983 2.435132 2.620361 1.563660 1.774821 1.773536 1.688075 2.045137 1.604113 1.403491 1.472982 1.494779 1.740133 1.453971 1.698937 1.533985 1.471892 1.417018 1.578856 1.305490 1.412948 1.264728 1.203092 1.112661 1.072825 1.273634 1.192417 1.303582 1.356734 1.442366 1.268306 1.138631 1.320812 1.401796 1.125850 1.436232 1.473125 1.801905 1.312095 1.628578 1.856580 1.955883 1.940248 1.645722 2.026997 1.812943 2.246089 1.773240 1.605484 2.736870 2.019306 1.960628 1.945021 1.170146 1.453777 1.659108 1.428292 1.306390 1.518745 1.164956 1.191691 1.277684 1.213112 1.232843 1.165185 1.291678 1.275672 1.101255 1.388418 1.018508 1.714589 1.536157 1.123304 1.121354 1.535112 1.318132 1.566356 1.428421 1.311936 1.490284 1.829037 1.443944 1.601924 1.412566 1.649207 1.441475 1.452653 1.485396 1.310179 1.586896 1.615908 1.919213 1.890865 1.419224 1.710154 1.653552 1.554176 1.788989 2.000920 1.619011 1.172598 1.853208 2.048542 2.019841 2.011454 2.188468 2.207576 1.970930 2.380952 1.775607 1.747276 2.032513 2.347954 1.802019 1.942860 1.911241 1.990258 1.834362 2.088718 2.305129 2.363464 2.378877 2.044993 2.881896 2.347814 2.324490 2.320190 2.213533 2.410290 2.409289 2.436677 2.417786 2.584980 2.680040 2.635848 2.676792 2.740218 2.923216 2.741927 2.857026 2.868788 3.015141 2.802297 3.143379 2.700813 2.911816 2.884787 2.928198 2.791778 2.724486 2.698558 2.686540 2.679222 2.854104 2.781469 2.768260 2.588670 2.653613 2.611834 2.729617 2.685931 2.732393 2.682013 2.669246 2.920925 2.722107 2.858515 2.975522 2.986223 2.930780 4.002945 5.140508 5.373913 5.423111 57.407566 57.414070 57.392924 57.411725 57.394267 57.408104 57.400436 57.398708 57.385755 57.387425 57.391737 57.398933 57.383110 80.069655 105.843749 105.842911 105.840261 7.822674760476D+02 PT2620.100S 2018-03-13T21:55:42.000+01:00 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 35 36 O O O N 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 H H H -0.258407 -0.297951 -0.285211 -0.089774 0.278305 -0.221593 0.521957 -0.745572 -0.728468 -0.724746 -0.567385 -0.344176 0.219712 -0.344185 0.184478 -0.538646 -0.540991 0.233943 0.204183 0.228256 0.253317 0.239977 0.221503 0.216931 0.232934 0.206446 0.236555 0.260848 0.269227 0.256447 0.254223 0.229549 0.225206 0.257545 0.228832 0.226731 0.00000 -9.96398 -9.96327 -9.94754 -9.94281 -9.94170 -9.91800 -9.91293 -9.90842 -9.90566 -9.89132 -9.88848 -9.88133 -0.98653 -0.96620 -0.94624 -0.78180 -0.77180 -0.70142 -0.68600 -0.66874 -0.63957 -0.62581 -0.62338 -0.61936 -0.58334 -0.55734 -0.52085 -0.49480 -0.47426 -0.45294 -0.44286 -0.43304 -0.42165 -0.41222 -0.40195 -0.39760 -0.39274 -0.38933 -0.38071 -0.38021 -0.36220 -0.35944 -0.35273 -0.34553 -0.33173 -0.32857 -0.32282 -0.31739 -0.31643 -0.30078 -0.29748 -0.28956 -0.28001 -0.25494 -0.24880 -0.23172 -0.21235 -0.20178 -0.19266 -0.05300 -0.03968 -0.03158 0.02696 0.05005 0.05417 0.07773 0.09310 0.09591 0.09820 0.11000 0.11508 0.11924 0.12415 0.12795 0.12948 0.14890 0.15263 0.15386 0.15969 0.16322 0.16532 0.16954 0.17227 0.17432 0.17669 0.17915 0.19088 0.19580 0.20019 0.20491 0.21404 0.22151 0.23227 0.23780 0.24000 0.24724 0.25616 0.25771 0.27879 0.28033 0.28482 0.28843 0.29116 0.30422 0.30789 0.31962 0.32028 0.33392 0.34532 0.35367 0.35992 0.36503 0.37119 0.37472 0.37957 0.38939 0.39866 0.39968 0.40476 0.41188 0.41851 0.43376 0.44484 0.45475 0.46328 0.48563 0.49355 0.50260 0.51604 0.52567 0.53622 0.57223 0.57859 0.60612 0.61418 0.62573 0.64416 0.66583 0.68815 0.71647 0.74127 0.76860 0.77938 0.82052 0.82250 0.83320 0.84594 0.86073 0.88190 0.88935 0.90355 0.92190 0.92338 0.94343 0.95733 0.96300 0.97064 0.97916 1.00205 1.03157 1.04796 1.06201 1.06986 1.08991 1.09449 1.09647 1.11521 1.12332 1.13364 1.13859 1.14110 1.15531 1.16419 1.17693 1.19521 1.21669 1.25382 1.27299 1.28521 1.32055 1.36648 1.44797 1.48843 1.71020 1.71901 1.75085 22.28868 22.49649 22.50893 22.51647 22.53430 22.58036 22.61406 22.63285 22.64395 22.64761 22.68081 22.71855 22.78452 31.49964 41.50425 41.54662 41.56200 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 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 35 H 1S 2S 36 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 1.13287 0.85874 0.99134 0.98149 1.17483 0.97650 1.10241 0.38544 0.31717 0.34496 1.13234 0.85941 0.94072 0.91710 1.19815 1.07673 1.14969 0.35934 0.27526 0.39743 1.13233 0.85942 0.94084 0.91518 0.96174 1.30181 1.16171 0.17678 0.46281 0.38496 1.16031 0.82961 0.91687 0.95475 0.93153 0.80677 1.00617 0.07280 0.15296 0.27974 1.17450 0.81397 0.74474 0.45742 0.77231 0.86268 0.88115 0.00669 0.02287 0.01564 1.17443 0.81386 0.76503 0.64806 0.88807 0.77621 0.88485 0.02049 0.10204 0.14270 1.17434 0.81393 0.75528 0.40036 0.89196 0.84368 0.87680 -0.17608 0.00473 -0.13409 1.17423 0.81428 0.72356 0.71149 0.91800 0.92581 0.87110 0.23346 0.22291 0.14381 1.17426 0.81427 0.72555 0.69945 0.92220 0.87375 0.90998 0.22616 0.15720 0.20437 1.17425 0.81427 0.72622 0.69418 0.89058 0.89416 0.92376 0.17659 0.17263 0.23048 1.17435 0.81395 0.74751 0.58351 0.90154 0.83881 0.88484 0.17549 0.22187 0.22378 1.17437 0.81401 0.75196 0.57599 0.92577 0.82366 0.86493 0.09695 0.19596 0.13425 1.17441 0.81393 0.76413 0.34155 0.87135 0.82055 0.85027 -0.03696 0.12399 0.05135 1.17437 0.81403 0.75051 0.55852 0.91435 0.82262 0.88427 0.00530 0.20717 0.20282 1.17443 0.81394 0.76711 0.34582 0.78235 0.86477 0.88743 -0.02700 0.12438 0.07867 1.17438 0.81432 0.74659 0.69628 0.92071 0.78895 0.91607 0.18717 0.11038 0.17514 1.17438 0.81432 0.74672 0.69737 0.82730 0.93342 0.86514 0.13847 0.18604 0.14680 0.51646 0.25505 0.51198 0.28487 0.50930 0.26406 0.50610 0.23954 0.50843 0.25339 0.51071 0.26974 0.50848 0.27739 0.50883 0.25413 0.51008 0.29028 0.50916 0.26036 0.51089 0.23624 0.51072 0.21524 0.51102 0.23817 0.50970 0.23667 0.51402 0.25536 0.51267 0.26517 0.50948 0.23589 0.51403 0.25578 0.51248 0.26162 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 35 36 O O O N 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 H H H -0.265755 -0.306168 -0.297577 -0.111508 0.248021 -0.215735 0.549081 -0.738659 -0.707177 -0.697109 -0.565645 -0.357871 0.225420 -0.333972 0.188100 -0.529988 -0.529950 0.228492 0.203148 0.226642 0.254356 0.238175 0.219544 0.214124 0.237041 0.199634 0.230485 0.252874 0.274039 0.250810 0.253633 0.230625 0.222156 0.254633 0.230184 0.225896 0.00000 1.03110183e-01 -1.05395546e+00 -1.37060899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2621 -2.6789 -0.3484 2.7141 -82.4047 -100.4694 -105.5009 4.3694 -0.7607 3.5532 13.7203 -4.3444 -9.3759 4.3694 -0.7607 3.5532 62.0657 -10.4509 31.1928 42.3390 -13.4435 -3.2350 -3.6839 8.7072 12.5912 -1.7652 -5859.1698 -826.8777 -617.1844 279.8797 -79.1772 207.5623 -81.6552 -14.9407 -93.3131 -1174.4047 -1271.0742 -241.6916 -23.4586 -18.8845 96.9538 0 -786.0721995 3.681E-9 9.269E-5 10.2006925,-3.2299733,-6.9707192,3.2485097,-0.5655693,2.6416868 C01 [X(C13H19N1O3)] 0.1031102 -1.0539555 -0.1370609 @ -0.000185399 0.000322437 -0.000062024 0.000028853 0.000047908 -0.000085231 -0.000088661 0.000060095 0.000015759 0.000138697 0.000069071 0.000053588 -0.000160698 -0.000049792 -0.000101263 0.000472606 -0.000412164 0.000133939 -0.000099105 0.000113496 0.000031199 -0.000027567 -0.000063323 0.000006972 0.000016565 -0.000002418 -0.000054481 -0.000030821 -0.000057452 -0.000006216 0.000084912 -0.000091946 -0.000068826 0.000023995 -0.000098717 -0.000095081 -0.000060323 0.000067603 0.000186839 0.000034959 0.000044963 0.000009053 -0.000018776 -0.000090225 -0.000073014 -0.000007640 -0.000058996 0.000129752 -0.000018542 0.000040560 -0.000125565 -0.000040709 0.000089742 -0.000018123 -0.000082062 0.000071236 0.000031017 0.000075348 0.000007106 -0.000009255 -0.000012800 -0.000027856 0.000048124 -0.000028855 -0.000018925 -0.000047661 -0.000073624 0.000045439 0.000034949 0.000048913 -0.000007378 0.000029528 0.000009071 -0.000041414 0.000022029 0.000067089 0.000044689 0.000005356 -0.000031134 -0.000001443 -0.000064140 0.000004033 0.000050741 0.000065503 -0.000011226 0.000016880 -0.000002132 -0.000029251 -0.000026283 -0.000036585 -0.000026752 -0.000025107 -0.000059613 -0.000011641 0.000014767 0.000018799 0.000069038 0.000079482 -0.000044571 -0.000007344 0.000005072 0.000084232 -0.000027196 -0.000010700 -0.000007372 0.000006049 -0.000107147 0.000054514 218.1439999999999 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272981 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2013.inp" -scrdir="/scratch/" chk=000272981-Freq.chk nprocshared=4 mem=7GB #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 000272981 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000501 0.000107 0.088927 0.028907 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.802409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.2222042986 208 484 208 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 36 36 36 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 0 0 218.1439999999999 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.096339 0.000000 6.566873 2.934431 0.000000 1.586146 6.193831 6.579551 0.000000 2.573279 7.304959 7.982555 1.528489 0.000000 1.496243 4.935490 5.738034 1.483855 2.582552 0.000000 2.565019 3.731478 4.249140 2.552620 3.885040 1.489206 0.000000 2.971863 7.443476 8.616891 2.604599 1.547435 2.941976 4.394735 0.000000 3.848075 7.418416 8.078578 2.411437 1.549855 3.368319 4.344713 2.557071 0.000000 3.139039 8.599134 8.955367 2.438442 1.545438 3.738522 4.980710 2.539305 2.550679 0.000000 3.728091 2.424942 3.759286 3.798731 4.934399 2.511949 1.414914 5.151992 5.239667 6.191753 0.000000 3.093168 4.249721 3.723829 2.983943 4.481268 2.528131 1.418809 5.332957 4.868194 5.277074 2.448043 0.000000 4.914197 1.415734 2.486359 4.971350 6.207100 3.812416 2.455326 6.539149 6.389696 7.406060 1.409767 2.834585 0.000000 4.438505 3.764392 2.425187 4.375254 5.851612 3.815328 2.447017 6.679958 6.093345 6.656345 2.818608 1.407602 2.453230 0.000000 5.198967 2.486846 1.413223 5.210402 6.604872 4.325519 2.836656 7.208310 6.775982 7.612233 2.449922 2.451663 1.425406 1.414169 0.000000 7.196153 1.482037 3.125326 7.027176 8.071828 5.919031 4.697374 8.308988 7.916057 9.408931 3.491572 5.060653 2.436872 4.405458 3.106762 0.000000 7.237911 3.104986 1.482991 7.522419 8.937041 6.514073 5.071781 9.408725 9.193649 9.909909 4.402204 4.708277 3.101760 3.510905 2.441223 3.498830 0.000000 2.172829 4.957611 6.290622 2.225082 2.747656 1.100675 2.197372 2.533631 3.474911 4.084406 2.672246 3.479240 4.079557 4.643151 4.893038 5.946700 6.970107 0.000000 3.448996 6.859450 8.332201 3.010468 2.217879 2.941054 4.246084 1.105651 2.721735 3.509757 4.727499 5.368980 6.109111 6.617601 6.945827 7.650479 9.106300 2.212473 0.000000 3.937889 8.498358 9.696839 3.524478 2.178232 4.035312 5.484440 1.104559 2.920430 2.681582 6.236736 6.373994 7.622020 7.733055 8.291372 9.321463 10.509318 3.619163 1.780448 0.000000 2.531736 7.395669 8.573532 2.799762 2.194073 2.874308 4.345787 1.104949 3.506380 2.875870 5.100581 5.297865 6.493593 6.642996 7.163103 8.420874 9.224518 2.476548 1.801364 1.787952 0.000000 4.159143 7.590057 7.858733 2.597403 2.197885 3.743265 4.464311 3.519004 1.103886 2.783335 5.472294 4.667857 6.469029 5.810111 6.632812 7.996501 9.073194 4.119947 3.766593 3.898846 4.355227 0.000000 4.072782 6.649246 7.560497 2.703240 2.207400 3.193684 3.988232 2.815847 1.105686 3.520180 4.629583 4.692159 5.748285 5.805572 6.281160 7.056656 8.664980 3.114604 2.533167 3.337461 3.757177 1.791952 0.000000 4.713331 8.382208 9.154962 3.394841 2.183923 4.346479 5.408268 2.802407 1.104856 2.811008 6.241850 5.970878 7.417715 7.196635 7.857672 8.839578 10.270222 4.299579 2.990434 2.735435 3.855232 1.793244 1.790450 0.000000 2.842175 8.753387 9.107503 2.745400 2.189108 3.830844 5.108329 2.759951 3.511716 1.104229 6.330232 5.407705 7.557278 6.795401 7.759280 9.702950 9.934966 4.182461 3.826948 2.941572 2.656000 3.798727 4.367971 3.818137 0.000000 4.153768 9.479060 9.955851 3.418416 2.191266 4.659353 5.951172 2.817105 2.804708 1.104996 7.090564 6.315745 8.338183 7.688068 8.608487 10.237180 10.935527 4.838121 3.767008 2.508294 3.311574 3.129300 3.830189 2.612695 1.795772 0.000000 3.469494 8.721864 8.726421 2.592535 2.188778 4.049329 5.053724 3.501472 2.798416 1.103895 6.362324 5.057034 7.446278 6.363764 7.453595 9.456818 9.763071 4.622858 4.368806 3.730322 3.847544 2.576426 3.805569 3.178987 1.788663 1.795998 0.000000 4.019907 2.607545 4.635092 4.137001 5.008072 2.747615 2.195341 4.908692 5.314620 6.378129 1.096582 3.452563 2.153242 3.914877 3.431507 3.669962 5.120406 2.444197 4.305704 5.950330 4.853681 5.745852 4.599219 6.210440 6.509933 7.180146 6.718080 0.000000 2.853588 5.343018 4.607908 2.642255 4.132305 2.727684 2.169867 5.194509 4.602432 4.641521 3.432625 1.093742 3.928155 2.184362 3.448770 6.123448 5.607232 3.808670 5.441005 6.157319 5.168675 4.262972 4.674761 5.676519 4.755979 5.702912 4.265620 4.351499 0.000000 5.144305 4.637503 2.606823 5.051378 6.535131 4.712906 3.449855 7.500561 6.746372 7.164971 3.912960 2.188641 3.432532 1.094752 2.155152 5.127106 3.691683 5.621693 7.528874 8.520652 7.467268 6.314341 6.560056 7.839833 7.297748 8.204361 6.724588 5.008963 2.545769 0.000000 7.536419 2.143221 2.436438 7.325457 8.475363 6.335782 4.985266 8.884838 8.289336 9.723484 3.974157 5.037350 2.717977 4.125555 2.842457 1.105032 2.946797 6.536682 8.314784 9.914196 9.004564 8.227067 7.498488 9.255886 10.029830 10.593583 9.649281 4.402683 6.054239 4.642939 0.000000 8.050251 2.067817 3.929232 7.964791 8.956061 6.779188 5.623713 9.062634 8.819227 10.331032 4.323073 6.075271 3.330675 5.419194 4.067170 1.100637 3.959796 6.692188 8.337853 10.057341 9.139714 8.969513 7.916771 9.703620 10.596289 11.137981 10.439889 4.308840 7.152980 6.125924 1.813494 0.000000 7.062289 2.131932 3.778555 6.680944 7.586580 5.675587 4.593286 7.833373 7.256654 8.976984 3.466885 5.063084 2.747387 4.610359 3.513497 1.106756 4.433722 5.635207 7.113553 8.792020 8.078669 7.350202 6.330775 8.119214 9.377951 9.729963 9.038608 3.541095 6.072017 5.382208 1.808775 1.807381 0.000000 7.248796 2.407690 2.144606 7.587237 8.922038 6.425879 5.049506 9.222278 9.192561 10.004223 4.121666 4.996526 2.835702 3.992492 2.721678 2.931842 1.104812 6.713251 8.820706 10.318965 9.019244 9.197468 8.578852 10.237588 10.020107 10.997655 9.974847 4.634204 5.991318 4.421870 2.679227 3.193534 3.966328 0.000000 8.283173 3.912916 2.067435 8.500045 9.918329 7.545918 6.082416 10.440869 10.094741 10.879851 5.414358 5.628532 4.062460 4.335692 3.331554 3.965175 1.100546 8.014878 10.124016 11.537269 10.291443 9.913488 9.549575 11.169254 10.937781 11.902834 10.677865 6.119281 6.481219 4.324028 3.212466 4.286600 4.919729 1.814123 0.000000 6.962915 3.752384 2.130814 7.434516 8.896628 6.456376 5.082156 9.371818 9.319855 9.747885 4.610054 4.617873 3.507532 3.498710 2.755465 4.429558 1.106423 6.985949 9.178466 10.473833 9.078915 9.198937 8.898227 10.410663 9.661751 10.809232 9.592535 5.374972 5.408876 3.578306 3.980020 4.908439 5.327723 1.808982 1.807199 0.000000 C13H19NO3 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 0 0 218.1439999999999 AuxInfo=1/0/N:8,9,10,17,16,12,14,11,7,15,13,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:36OOONCCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5;s5;s5;s7;s7;s2s11;s12;s3s13s14;s2;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1350549 0.1931965 0.1814957 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= 49869 LenC2= 8640 LenP2D= 27827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.73D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.780715494067 -785.855674600927 -0.074959106860 -786.009693670165 -0.154019069238 -785.368241628374 0.641452041791 -785.990657950196 -0.622416321821 -786.071812816367 -0.081154866171 -786.072056669316 -0.000243852949 -786.072161925942 -0.000105256626 -786.072172418048 -0.000010492106 -786.072202588352 -0.000030170304 -786.072202563401 0.000000024951 -786.072202841624 -0.000000278223 -786.072202936739 -0.000000095115 -786.072202977202 -0.000000040463 -786.072202978942 -0.000000001740 -786.072202978992 -0.000000000050 -786.072202978990 0.000000000003 -786.072202979 17 7.822675053178e+02 -4.248618970431e+03 1.473057057836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 3.56D+02 1.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.05D+02 2.07D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 3.64D-01 5.10D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.66D-04 1.41D-03. 66 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.20D-08 8.37D-06. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 7.39D-13 7.44D-08. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 4.40D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.106 -3.590 146.889 -1.909 -6.973 113.545 362.364 -14.298 276.076 -11.200 -25.477 211.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2186.900S 2018-03-13T22:04:57.000+01:00 -18.78495 -18.78385 -18.78380 -14.04535 -9.97870 -9.96397 -9.96327 -9.94754 -9.94281 -9.94170 -9.91800 -9.91292 -9.90842 -9.90567 -9.89133 -9.88847 -9.88133 -0.98654 -0.96620 -0.94624 -0.78181 -0.77180 -0.70142 -0.68600 -0.66874 -0.63957 -0.62581 -0.62338 -0.61936 -0.58334 -0.55734 -0.52086 -0.49480 -0.47426 -0.45294 -0.44286 -0.43304 -0.42165 -0.41222 -0.40195 -0.39760 -0.39274 -0.38933 -0.38071 -0.38021 -0.36220 -0.35944 -0.35273 -0.34553 -0.33173 -0.32857 -0.32282 -0.31739 -0.31643 -0.30078 -0.29748 -0.28956 -0.28001 -0.25494 -0.24880 -0.23172 -0.21235 -0.20178 -0.19266 -0.05301 -0.03968 -0.03158 0.02697 0.05005 0.05417 0.07773 0.09311 0.09592 0.09820 0.11001 0.11508 0.11924 0.12415 0.12796 0.12947 0.14890 0.15263 0.15385 0.15970 0.16322 0.16533 0.16954 0.17228 0.17431 0.17668 0.17915 0.19087 0.19580 0.20018 0.20491 0.21404 0.22151 0.23227 0.23780 0.23999 0.24724 0.25616 0.25772 0.27883 0.28033 0.28482 0.28843 0.29116 0.30423 0.30787 0.31961 0.32031 0.33389 0.34529 0.35366 0.35991 0.36502 0.37120 0.37471 0.37959 0.38938 0.39867 0.39971 0.40477 0.41190 0.41853 0.43379 0.44480 0.45475 0.46327 0.48562 0.49355 0.50260 0.51606 0.52559 0.53625 0.57224 0.57860 0.60611 0.61415 0.62572 0.64406 0.66582 0.68815 0.71647 0.74127 0.76862 0.77938 0.82051 0.82251 0.83322 0.84594 0.86073 0.88191 0.88936 0.90355 0.92190 0.92337 0.94345 0.95733 0.96300 0.97062 0.97918 1.00205 1.03156 1.04800 1.06203 1.06987 1.08991 1.09448 1.09645 1.11522 1.12328 1.13364 1.13859 1.14110 1.15531 1.16418 1.17693 1.19519 1.21669 1.25383 1.27300 1.28520 1.32059 1.36650 1.44796 1.48841 1.71020 1.71901 1.75086 22.28868 22.49649 22.50893 22.51647 22.53430 22.58036 22.61407 22.63286 22.64395 22.64762 22.68081 22.71855 22.78452 31.49962 41.50425 41.54663 41.56201 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 35 36 O O O N 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 H H H -0.265768 -0.306139 -0.297606 -0.111584 0.248123 -0.215632 0.549082 -0.738682 -0.707238 -0.697182 -0.565669 -0.357997 0.225266 -0.334004 0.188362 -0.529982 -0.529975 0.228525 0.203145 0.226656 0.254338 0.238194 0.219569 0.214145 0.237060 0.199653 0.230499 0.252877 0.274083 0.250764 0.253625 0.230619 0.222159 0.254628 0.230194 0.225892 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 O O O N C C C C C C C C C C C C C -0.265768 -0.306139 -0.297606 -0.111584 0.248123 0.012893 0.549082 -0.054543 -0.035330 -0.029970 -0.312792 -0.083914 0.225266 -0.083240 0.188362 0.176421 0.180739 0.00000 -2.00040936e-01 9.59240714e-01 4.23974050e-01 2.37105542e+02 -3.58972649e+00 1.46889111e+02 -1.90928691e+00 -6.97320098e+00 1.13544858e+02 -8.7718 -0.0008 -0.0006 0.0001 3.6213 8.4584 29.1180 44.0899 56.1750 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 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|A|A|A|A|A|A|A|A|A|A|A|A 27.7023 44.0784 56.1330 80.9460 95.3683 110.0208 123.2368 155.3072 168.3765 179.4655 185.2843 206.8884 218.2397 239.8991 244.6422 257.0870 276.3336 314.0221 326.8356 343.3529 353.5254 397.0194 407.3752 436.4359 477.4332 493.2627 502.5108 557.4646 593.9209 624.3801 690.4054 711.7370 732.6352 755.7822 769.7736 784.8586 845.4552 850.4408 887.0500 899.5420 921.6350 926.3529 944.9617 949.6763 963.2465 978.6867 1016.1548 1023.5943 1086.2120 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1.5688 1.1971 1.4662 1.0854 1.0586 1.0739 1.0483 1.0546 1.0604 1.0651 1.0599 1.1201 2.5429 1.0596 7.3428 6.5472 1.0310 1.0309 1.0356 1.0348 1.0352 1.1037 1.0908 1.1043 1.0965 1.0985 1.1003 1.1001 1.0998 1.0998 1.1027 1.1027 1.0917 1.0886 1.0965 0.0016 0.0043 0.0069 0.0139 0.0234 0.0202 0.0296 0.0165 0.0207 0.0397 0.0276 0.0593 0.0723 0.0350 0.1364 0.0754 0.0824 0.2045 0.2311 0.1884 0.3121 0.3217 0.3903 0.4395 0.4409 0.4979 0.5115 1.0858 1.0907 1.0833 1.9779 1.5947 1.7309 1.1560 1.5613 1.8396 0.6909 1.4441 2.0357 0.7884 0.7829 0.8316 4.1682 0.6423 0.7488 2.4889 0.8741 0.8678 1.4429 1.0358 0.9057 0.9108 1.3748 1.0147 1.1436 1.9948 1.6705 1.9420 3.0326 1.6771 3.0314 2.2580 2.6201 1.4156 1.3464 4.4846 1.3877 1.8490 1.4313 1.8092 1.3466 1.3239 1.3479 1.3279 1.3410 1.3578 1.3694 1.3708 1.4618 3.3260 1.3999 10.7482 10.0741 5.3604 5.3690 5.4147 5.4242 5.4483 6.1159 6.0486 6.1293 6.1099 6.1428 6.1696 6.1875 6.1997 6.2119 6.3306 6.3335 6.3249 6.3754 6.5185 0.4529 1.7211 1.4632 3.5561 3.0203 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