Gaussian 09 GINC-KIMIK2080 CBGUSER 000128618 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,15,11,17,18,10,13,16,9,14,6,5,8,12,7,19,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1NN2C3C3C3C3C3C3CC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s5;s6;;s4s9;s8;s4s7;s11;s1s11;s10;s13s17;s1s2s12;s15;s3;s9;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23479.inp" -scrdir="/scratch/" chk=000128618.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128618 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 14 14 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 14.0030740 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 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 2 2 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 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 R38 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 11 12 13 13 14 15 15 15 16 16 17 17 18 20 20 20 16 19 19 7 8 21 12 14 6 7 9 8 10 14 13 12 22 17 23 15 16 24 25 19 18 26 27 20 28 29 30 31 18 32 33 34 35 36 1.4317 1.3684 1.2386 1.3736 1.3754 1.0106 1.3521 1.3529 1.4309 1.3945 1.4036 1.3955 1.4106 1.3888 1.3996 1.3885 1.0843 1.3995 1.0863 1.526 1.522 1.0973 1.0973 1.4536 1.3975 1.0849 1.0821 1.5203 1.0963 1.0961 1.0961 1.0961 1.3928 1.0866 1.087 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 16 7 7 8 12 6 6 7 5 5 8 3 3 5 3 3 6 5 5 12 6 6 17 15 15 15 16 16 24 4 4 9 8 8 18 4 4 7 11 11 11 20 20 28 1 1 1 11 11 30 10 10 18 13 13 17 1 1 2 15 15 15 34 34 35 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 8 21 21 14 7 9 9 8 10 10 5 14 14 6 13 13 12 22 22 17 23 23 16 24 25 24 25 25 9 19 19 18 26 26 7 27 27 20 28 29 28 29 29 11 30 31 30 31 31 18 32 32 17 33 33 2 12 12 34 35 36 35 36 36 116.8936 110.7306 124.6752 124.5942 118.7951 107.2911 134.2857 118.4231 107.3649 134.0741 118.561 107.3803 130.4784 122.1413 107.2331 130.03 122.7369 116.3155 121.1268 122.5577 119.3579 120.7791 119.863 111.6759 110.3045 110.2626 109.4072 109.2023 105.8124 125.0745 115.2758 119.6496 117.6235 121.4355 120.9409 119.2504 117.26 123.4896 111.4976 109.8857 109.8529 109.0356 109.2428 107.2238 108.8549 109.1143 109.1835 110.2136 110.189 109.2624 120.7312 119.5394 119.7295 120.9895 119.4289 119.5816 123.9334 111.6013 124.4653 111.0132 110.9878 110.2602 108.317 108.0779 108.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 19 19 19 16 16 8 8 21 21 7 7 21 21 14 14 12 12 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 3 3 6 6 5 5 22 22 6 6 23 23 16 16 16 24 24 24 25 25 25 15 15 15 24 24 24 25 25 25 4 4 9 9 8 8 26 26 11 11 11 28 28 28 29 29 29 10 10 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 19 19 7 7 7 7 8 8 8 8 12 12 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 18 18 18 18 11 30 31 2 12 5 14 5 14 6 13 6 13 9 19 7 27 8 10 8 10 3 14 3 14 12 22 12 22 3 13 3 13 17 23 17 23 4 27 4 27 18 26 18 26 4 19 4 19 18 32 18 32 20 28 29 20 28 29 20 28 29 1 30 31 1 30 31 1 30 31 1 2 1 2 17 33 17 33 34 35 36 34 35 36 34 35 36 13 33 13 33 -179.9975 59.6866 -59.6702 -0.0013 -179.9386 0.0125 -179.9806 -179.9895 0.0174 0.0007 179.9939 -179.9973 -0.0042 -0.0251 -179.9369 0.009 -179.9858 0.0208 -179.9589 -179.9898 0.0305 -0.0203 179.9735 179.9884 -0.0179 -179.9853 -0.0047 0.0031 179.9837 -0.0133 179.9929 179.9701 -0.0237 179.9945 -0.0042 0.0165 -179.9821 -179.9959 -0.0014 0.0119 -179.9936 -179.9895 0.0238 0.0027 -179.984 0.0186 179.9268 -179.9617 -0.0535 0.0109 179.9971 -179.9904 -0.0043 178.2318 57.2187 -60.516 -59.8765 179.1104 61.3757 56.6302 -64.3829 177.8824 -179.353 -59.7182 60.9423 58.2398 177.8746 -61.465 -57.1405 62.4943 -176.8452 -0.1413 179.9218 179.9417 0.0048 0.0256 -179.9999 -179.9876 -0.0131 -60.341 60.186 179.9147 61.1668 -178.3062 -58.5775 178.0523 -61.4207 58.308 -0.0328 179.9928 179.9811 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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= 11628 NPrTT= 59808 LenC2= 9309 LenP2D= 29839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.98D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00473 0.00496 0.01244 0.01375 0.01884 0.01949 0.01963 0.01994 0.02019 0.02029 0.02043 0.02091 0.02095 0.02107 0.02109 0.02122 0.02133 0.02141 0.02144 0.02158 0.02212 0.02259 0.02293 0.03614 0.03696 0.04487 0.04868 0.04910 0.05383 0.05560 0.05607 0.05944 0.08225 0.08367 0.10263 0.12100 0.12212 0.13571 0.14608 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16021 0.16080 0.19853 0.21886 0.21968 0.22022 0.22361 0.22564 0.22787 0.23721 0.24134 0.24574 0.24876 0.25000 0.25069 0.25632 0.26695 0.29949 0.30236 0.30414 0.31547 0.33948 0.33985 0.34104 0.34114 0.34123 0.34194 0.34281 0.34289 0.34424 0.35174 0.35237 0.35259 0.35427 0.35514 0.35690 0.38329 0.38449 0.39752 0.41222 0.42421 0.42904 0.44571 0.45501 0.45850 0.45886 0.46068 0.46724 0.47668 0.48464 0.50351 0.51545 0.53840 0.54430 0.86863 RFO step: Lambda=-7.35524489D-07. 1 2 0.00089207 0.00000088 0.00000113 0.00000105 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 R38 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 A64 A65 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 D86 D87 D88 D89 D90 D91 D92 2.82348 2.61868 2.38393 2.64136 2.66253 1.92312 2.60256 2.56162 2.75489 2.72198 2.66045 2.71775 2.67292 2.67297 2.66497 2.67983 2.06671 2.66454 2.06968 2.92381 2.88717 2.09133 2.09137 2.83230 2.66734 2.06952 2.07195 2.91657 2.09611 2.09603 2.09091 2.09099 2.69128 2.06905 2.07032 2.09037 2.09043 2.08858 2.01304 1.90919 2.18822 2.18577 2.06997 1.86557 2.35874 2.05887 1.86293 2.33435 2.08591 1.89459 2.28745 2.10114 1.89249 2.26103 2.12966 2.05880 2.15229 2.07210 2.07392 2.10534 2.10392 1.94871 1.91864 1.91860 1.90581 1.90540 1.86470 2.16168 2.07784 2.04367 2.04855 2.12517 2.10946 2.11591 2.03508 2.13219 1.96260 1.91070 1.91053 1.91061 1.91069 1.85565 1.86568 1.89453 1.89402 1.96196 1.96215 1.88354 2.10893 2.09193 2.08232 2.11940 2.08171 2.08208 2.14792 1.98346 2.15180 1.93740 1.93742 1.94388 1.87797 1.88227 1.88224 3.13309 1.01285 -1.02992 -0.00311 -3.14108 -0.00019 3.14126 3.14155 -0.00018 0.00011 -3.14139 3.14155 0.00005 0.00026 -3.14093 -0.00041 3.14120 -0.00013 3.14123 3.14140 -0.00043 0.00020 -3.14127 -3.14134 0.00038 3.14116 -0.00050 -0.00051 3.14102 0.00001 3.14152 -3.14139 0.00012 -3.14138 0.00013 -0.00005 3.14147 -3.14134 0.00024 0.00010 -3.14151 3.14139 -0.00017 -0.00010 3.14152 0.00021 3.14141 -3.14132 -0.00012 -0.00004 3.14150 -3.14156 -0.00002 3.13506 1.00729 -1.02035 -1.03022 3.12519 1.09755 1.01770 -1.11007 -3.13772 3.13706 -1.06909 1.06054 1.01173 3.08876 -1.06479 -1.02112 1.05591 -3.09764 -0.00777 3.13746 3.13419 -0.00376 0.00000 -3.14155 3.14157 0.00001 -1.04700 1.04092 3.13854 1.08082 -3.11444 -1.01682 3.10851 -1.08676 1.01086 0.00007 -3.14156 -3.14147 0.00008 -0.00009 -0.00014 0.00000 0.00019 -0.00003 0.00001 0.00001 0.00004 0.00003 -0.00005 0.00016 0.00007 0.00005 0.00006 0.00012 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00005 0.00005 0.00005 0.00011 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00003 0.00002 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00005 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00017 0.00019 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00006 0.00009 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00005 0.00005 0.00003 -0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00009 -0.00009 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00008 -0.00010 0.00008 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00003 -0.00008 0.00011 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00016 0.00008 0.00016 0.00008 0.00014 -0.00004 0.00002 0.00005 0.00002 -0.00013 0.00024 0.00005 0.00006 0.00003 0.00004 0.00001 -0.00007 0.00010 -0.00003 -0.00004 0.00004 0.00004 0.00010 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00045 -0.00001 -0.00005 0.00006 0.00010 0.00012 -0.00012 0.00001 -0.00010 0.00006 0.00004 -0.00006 -0.00004 0.00010 0.00005 -0.00002 -0.00003 -0.00008 -0.00061 0.00069 -0.00006 0.00012 -0.00005 -0.00002 0.00002 0.00001 0.00014 0.00012 -0.00029 0.00002 0.00005 -0.00007 0.00000 -0.00005 0.00004 -0.00015 -0.00021 0.00036 -0.00006 0.00000 0.00001 -0.00005 -0.00003 0.00015 0.00009 0.00024 0.00027 -0.00035 -0.00033 0.00012 0.00005 -0.00020 0.00015 0.00000 -0.00010 0.00010 0.00022 0.00008 -0.00030 0.00005 0.00009 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0.00058 0.00038 0.00061 0.00052 0.00045 0.00069 0.00060 0.00000 0.00000 0.00001 0.00000 2.82295 2.61836 2.38388 2.64176 2.66241 1.92313 2.60256 2.56172 2.75491 2.72178 2.66086 2.71787 2.67305 2.67306 2.66525 2.67974 2.06666 2.66459 2.06967 2.92394 2.88737 2.09147 2.09151 2.83260 2.66728 2.06955 2.07186 2.91671 2.09608 2.09598 2.09088 2.09098 2.69137 2.06911 2.07037 2.09039 2.09044 2.08873 2.01316 1.90916 2.18818 2.18585 2.07024 1.86565 2.35855 2.05898 1.86293 2.33440 2.08586 1.89454 2.28746 2.10118 1.89249 2.26102 2.12967 2.05868 2.15104 2.07346 2.07388 2.10546 2.10385 1.94891 1.91879 1.91873 1.90580 1.90533 1.86427 2.16158 2.07782 2.04378 2.04857 2.12510 2.10952 2.11570 2.03467 2.13282 1.96251 1.91082 1.91068 1.91040 1.91048 1.85591 1.86575 1.89491 1.89432 1.96138 1.96152 1.88405 2.10906 2.09157 2.08255 2.11933 2.08156 2.08230 2.14802 1.98338 2.15178 1.93738 1.93749 1.94389 1.87814 1.88216 1.88212 3.13180 1.01201 -1.03174 -0.00169 3.14059 -0.00019 3.14127 3.14155 -0.00018 0.00011 -3.14139 3.14156 0.00006 0.00016 -3.14099 -0.00041 3.14125 -0.00012 3.14125 3.14140 -0.00042 0.00019 -3.14128 -3.14134 0.00037 3.14108 -0.00049 -0.00059 3.14102 0.00001 3.14151 -3.14140 0.00011 -3.14137 0.00011 -0.00003 3.14145 -3.14130 0.00023 0.00014 -3.14151 3.14139 -0.00016 -0.00010 3.14153 0.00035 3.14151 -3.14126 -0.00010 -0.00006 3.14148 -3.14154 0.00000 3.13496 1.00743 -1.02068 -1.03010 3.12555 1.09744 1.01746 -1.11007 -3.13818 3.13752 -1.06846 1.06095 1.01188 3.08908 -1.06469 -1.02042 1.05679 -3.09699 -0.00684 3.13544 3.13516 -0.00574 0.00001 -3.14154 3.14156 0.00001 -1.04657 1.04159 3.13911 1.08120 -3.11383 -1.01630 3.10896 -1.08607 1.01146 0.00007 -3.14157 -3.14147 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000040 0.003380 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016772e-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 R38 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 11 12 13 13 14 15 15 15 16 16 17 17 18 20 20 20 16 19 19 7 8 21 12 14 6 7 9 8 10 14 13 12 22 17 23 15 16 24 25 19 18 26 27 20 28 29 30 31 18 32 33 34 35 36 1.4941 1.3857 1.2615 1.3977 1.409 1.0177 1.3772 1.3556 1.4578 1.4404 1.4078 1.4382 1.4145 1.4145 1.4102 1.4181 1.0937 1.41 1.0952 1.5472 1.5278 1.1067 1.1067 1.4988 1.4115 1.0951 1.0964 1.5434 1.1092 1.1092 1.1065 1.1065 1.4242 1.0949 1.0956 1.1062 1.1062 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 16 7 7 8 12 6 6 7 5 5 8 3 3 5 3 3 6 5 5 12 6 6 17 15 15 15 16 16 24 4 4 9 8 8 18 4 4 7 11 11 11 20 20 28 1 1 1 11 11 30 10 10 18 13 13 17 1 1 2 15 15 15 34 34 35 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 8 21 21 14 7 9 9 8 10 10 5 14 14 6 13 13 12 22 22 17 23 23 16 24 25 24 25 25 9 19 19 18 26 26 7 27 27 20 28 29 28 29 29 11 30 31 30 31 31 18 32 32 17 33 33 2 12 12 34 35 36 35 36 36 115.3388 109.3884 125.376 125.2356 118.6005 106.8896 135.1459 117.9646 106.7382 133.7481 119.5137 108.5521 131.0614 120.3865 108.4318 129.5475 122.0207 117.9603 123.3171 118.7226 118.827 120.6272 120.5458 111.6531 109.9298 109.9277 109.1946 109.1712 106.8396 123.8552 119.0512 117.0936 117.3734 121.7635 120.863 121.2329 116.6017 122.1653 112.4485 109.4749 109.4653 109.4697 109.4746 106.3207 106.8957 108.5486 108.5194 112.4118 112.4229 107.9188 120.8328 119.8589 119.3083 121.4324 119.273 119.2946 123.0669 113.6439 123.2889 111.0047 111.0062 111.376 107.5998 107.8461 107.8442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D86 D87 D88 D89 D90 D91 19 19 19 16 16 8 8 21 21 7 7 21 21 14 14 12 12 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 3 3 6 6 5 5 22 22 6 6 23 23 16 16 16 24 24 24 25 25 25 15 15 15 24 24 24 25 25 25 4 4 9 9 8 8 26 26 11 11 11 28 28 28 29 29 29 10 10 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 16 16 16 19 19 7 7 7 7 8 8 8 8 12 12 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 13 13 13 13 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 18 18 18 11 30 31 2 12 5 14 5 14 6 13 6 13 9 19 7 27 8 10 8 10 3 14 3 14 12 22 12 22 3 13 3 13 17 23 17 23 4 27 4 27 18 26 18 26 4 19 4 19 18 32 18 32 20 28 29 20 28 29 20 28 29 1 30 31 1 30 31 1 30 31 1 2 1 2 17 33 17 33 34 35 36 34 35 36 34 35 36 13 33 13 179.5126 58.032 -59.01 -0.1785 180.0292 -0.0112 179.9807 179.9978 -0.0103 0.0065 -179.9883 179.9976 0.0028 0.0152 -179.9621 -0.0235 179.9773 -0.0072 179.9794 179.9888 -0.0245 0.0113 -179.9816 -179.9855 0.0216 179.9751 -0.0286 -0.0292 179.9672 0.0006 179.9959 -179.9883 0.007 -179.988 0.0075 -0.0027 179.9928 -179.9856 0.0136 0.0055 -179.9954 179.9886 -0.0099 -0.0056 179.9959 0.0119 179.9896 -179.9846 -0.007 -0.0025 179.9946 -179.998 -0.0009 179.6259 57.7134 -58.462 -59.0271 179.0603 62.885 58.31 -63.6025 -179.7779 179.7403 -61.2545 60.7646 57.968 176.9732 -61.0077 -58.506 60.4992 -177.4817 -0.4451 179.7631 179.5761 -0.2157 0.0002 -179.9977 179.9987 0.0008 -59.9889 59.64 179.8249 61.9266 -178.4444 -58.2596 178.1043 -62.2668 57.918 0.0039 -179.9982 -179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 252.18339999999984 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0.92527 0.18188 0.17399 0.22946 0.49581 0.19169 0.51256 0.20350 0.51947 0.23568 0.51605 0.27233 0.51588 0.27394 0.51927 0.23963 0.52204 0.21693 0.51881 0.28286 0.51887 0.28124 0.51813 0.26654 0.51813 0.26618 0.51912 0.24595 0.51926 0.24609 0.51528 0.27095 0.51531 0.27108 0.51597 0.26600 -3.4653 -2.8192 0.0023 4.4672 -91.9446 -109.1770 -119.6443 5.8471 -0.0383 0.0432 14.9773 -2.2550 -12.7223 5.8471 -0.0383 0.0432 -95.2278 -43.8831 -0.3020 -88.3021 -5.5581 -0.2338 3.4065 1.3644 -0.0727 -0.0760 -10914.3510 -981.5115 -149.6338 168.9957 -5.8649 45.5494 0.8079 -1.2321 -0.1352 -2058.6912 -2095.6878 -213.1087 1.3114 -0.6853 20.1994 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 0 252.18339999999984 AuxInfo=1/0/N:20,15,11,17,18,10,13,16,9,14,6,5,8,12,7,19,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1NN2C3C3C3C3C3C3CC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s5;s6;;s4s9;s8;s4s7;s11;s1s11;s10;s13s17;s1s2s12;s15;s3;s9;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327951 0.000000 6.367256 6.363050 0.000000 2.724109 3.644169 3.756536 0.000000 4.836860 4.250930 2.304265 2.847181 0.000000 6.261984 5.414311 2.309723 4.271250 1.457828 0.000000 4.973288 5.046134 1.397750 2.413849 1.440410 2.328129 0.000000 7.040602 6.565941 1.408950 4.662908 2.324056 1.438172 2.290498 0.000000 3.701713 2.844670 3.616098 2.466539 1.407848 2.649001 2.441038 3.722233 0.000000 7.133243 5.865323 3.640219 5.476723 2.641527 1.414450 3.729316 2.464397 3.434056 0.000000 2.427656 4.225280 8.632376 4.881567 7.252896 8.686009 7.262385 9.413588 6.124932 9.551217 0.000000 2.415069 2.431730 4.132402 1.377218 2.421817 3.853631 2.748256 4.653648 1.418106 4.809620 4.833651 0.000000 8.444765 7.865575 2.550331 6.063893 3.675211 2.491565 3.669639 1.410242 5.041282 2.882937 10.822896 6.049007 0.000000 4.079538 4.777310 2.559650 1.355551 2.477238 3.673191 1.414476 3.680838 2.816168 5.034392 6.182137 2.349810 5.026445 0.000000 3.826139 5.194908 10.138830 6.400925 8.652751 10.060069 8.758117 10.865702 7.446115 10.831716 1.547214 6.234490 12.270700 7.715736 0.000000 1.494121 2.729287 7.833510 4.218212 6.174454 7.554695 6.436265 8.436896 4.921869 8.289971 1.527824 3.783376 9.829551 5.573592 2.544127 0.000000 8.509098 7.273169 4.193212 6.695143 3.855069 2.431474 4.683077 2.802848 4.808036 1.410013 10.932876 6.151779 2.473294 6.072620 12.231244 9.691575 0.000000 9.079405 8.149677 3.770278 6.936781 4.248708 2.821993 4.655382 2.410721 5.459527 2.464713 11.500039 6.666619 1.411498 6.065297 12.881934 10.375006 1.424164 0.000000 1.385744 1.261520 5.628815 2.479469 3.777201 5.128686 4.247012 6.077161 2.488660 5.868512 3.711377 1.498787 7.450545 3.719661 4.966944 2.434108 7.265115 7.945924 0.000000 4.996218 6.639912 11.088089 7.335271 9.811339 11.249857 9.743948 11.938592 8.693456 12.117441 2.568967 7.396336 13.348794 8.576233 1.543383 3.923493 13.501174 14.059922 6.263580 0.000000 6.955448 7.199285 1.017674 4.251704 3.286119 3.290465 2.153229 2.162242 4.536938 4.563495 9.107748 4.871182 2.905332 2.925639 10.640458 8.444595 4.941815 4.273969 6.365282 11.483824 0.000000 4.020120 2.485553 4.509926 3.430870 2.206705 3.044170 3.461656 4.344556 1.093656 3.380064 6.355563 2.167431 5.534996 3.906968 7.533153 4.992800 4.788670 5.690781 2.652968 8.890504 5.479833 0.000000 6.898283 5.329310 4.495698 5.644787 2.982541 2.186005 4.299569 3.464225 3.320717 1.095227 9.267308 4.738299 3.978143 5.459722 10.450401 7.912172 2.181136 3.458837 5.556755 11.809213 5.470988 2.920245 0.000000 2.638381 4.624825 8.468181 4.749077 7.256112 8.698562 7.133659 9.329156 6.227124 9.640104 1.106686 4.889320 10.733764 5.980071 2.187682 2.161205 10.995761 11.482005 3.953808 2.812262 8.875617 6.566505 9.432432 0.000000 2.642547 4.616799 8.471676 4.758930 7.253493 8.693520 7.137328 9.327807 6.222421 9.630829 1.106706 4.890213 10.731381 5.989768 2.187670 2.160917 10.986407 11.475807 3.952079 2.806590 8.882135 6.557112 9.420347 1.777405 0.000000 9.140394 8.760052 2.888024 6.617697 4.515345 3.490445 4.208642 2.194111 5.916195 3.978054 11.466764 6.792579 1.095141 5.447279 12.950780 10.568884 3.467222 2.185773 8.243978 13.951776 2.853202 6.506741 5.073244 11.322170 11.322034 0.000000 4.665200 5.711291 2.919023 2.090631 3.485287 4.530576 2.203216 4.244041 3.911988 5.931960 6.501078 3.327617 5.469105 1.096430 8.048065 6.131034 6.849951 6.652945 4.569692 8.736022 2.900557 5.001693 6.452581 6.194381 6.209346 5.688165 0.000000 4.134694 5.185813 10.440530 6.763103 8.843673 10.213970 9.054430 11.090285 7.588515 10.904507 2.183704 6.464001 12.482025 8.091152 1.109214 2.770885 12.307446 13.023758 5.126822 2.180274 10.991473 7.576274 10.459578 3.100867 2.544031 13.203604 8.495369 0.000000 4.135368 5.200573 10.439813 6.757760 8.849906 10.222782 9.053890 11.094764 7.597359 10.918363 2.183547 6.467176 12.487539 8.085081 1.109169 2.776656 12.321322 13.033736 5.133416 2.180304 10.987415 7.590822 10.477045 2.539098 3.100783 13.206469 8.484143 1.775409 0.000000 2.123308 2.662091 8.155119 4.692344 6.373772 7.692345 6.769785 8.657513 5.070835 8.320237 2.201709 4.088877 10.024872 6.023001 2.837731 1.106460 9.722350 10.483683 2.688357 4.270613 8.818949 4.996716 7.862437 3.102620 2.537004 10.810002 6.651738 2.609285 3.168313 0.000000 2.122965 2.677249 8.157827 4.688750 6.382085 7.703098 6.772154 8.664729 5.081279 8.335184 2.201881 4.093215 10.033115 6.019989 2.834038 1.106505 9.737255 10.495524 2.695023 4.272102 8.819052 5.012430 7.880309 2.540801 3.102699 10.816197 6.644691 3.153211 2.611321 1.789404 0.000000 9.269772 7.831339 5.287313 7.635674 4.789891 3.427088 5.727175 3.897518 5.585225 2.173513 11.675103 6.975880 3.454175 7.097935 12.911591 10.367912 1.094894 2.180281 7.971606 14.234458 6.031402 5.385715 2.511756 11.782270 11.770546 4.357618 7.910860 12.938508 12.955361 10.337766 10.354919 0.000000 10.174636 9.221393 4.696741 8.005510 5.342409 3.917385 5.688184 3.407705 6.551891 3.448241 12.594628 7.761447 2.169073 7.087674 13.977412 11.469309 2.180685 1.095567 9.039285 15.153586 5.059403 6.751519 4.352336 12.569617 12.563056 2.509041 7.611194 14.114737 14.125110 11.569207 11.581378 2.496185 0.000000 5.149808 6.936192 11.015511 7.304992 9.861951 11.305918 9.702679 11.922724 8.810672 12.229163 2.835219 7.482213 13.326599 8.490153 2.197630 4.248462 13.594093 14.091179 6.454284 1.106178 11.357955 9.081420 11.976637 3.177030 2.621143 13.885470 8.572475 2.545164 3.106942 4.485511 4.832575 14.361386 15.178629 0.000000 5.147536 6.945830 11.010905 7.296167 9.864410 11.310857 9.698394 11.923379 8.815594 12.238954 2.832511 7.481917 13.328255 8.480220 2.197671 4.250591 13.603991 14.097291 6.457180 1.106207 11.349780 9.091468 11.989762 2.624301 3.163865 13.884405 8.556738 3.107037 2.547478 4.833099 4.494885 14.374192 15.185147 1.785304 0.000000 5.943876 7.391705 12.133778 8.377363 10.779616 12.204649 10.777245 12.945749 9.613099 13.015866 3.533278 8.358106 14.355374 9.639035 2.201601 4.739777 14.411012 15.023125 7.147464 1.105231 12.554483 9.732012 12.650371 3.826687 3.824034 14.985473 9.827108 2.526664 2.524561 4.962413 4.960937 15.106389 16.118397 1.787321 1.787323 0.000000 1.3006078 0.1110914 0.1026166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 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 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= 11628 NPrTT= 59808 LenC2= 9214 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.37D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.774397550992 -877.780360790350 -0.005963239358 -877.986880613882 -0.206519823531 -877.343339688621 0.643540925261 -878.064569524128 -0.721229835507 -878.120443505066 -0.055873980938 -878.124157536269 -0.003714031203 -878.124326172170 -0.000168635901 -878.124359892516 -0.000033720346 -878.124364328756 -0.000004436240 -878.124375686092 -0.000011357336 -878.124375693358 -0.000000007266 -878.124375909449 -0.000000216091 -878.124375986992 -0.000000077543 -878.124376010625 -0.000000023633 -878.124376011834 -0.000000001209 -878.124376011886 -0.000000000052 -878.124376011887 -0.000000000001 -878.124376012 18 8.752276738236e+02 -4.841276638668e+03 1.690564535470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36334744e+00 -1.10914978e+00 8.87079916e-04 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 7 7 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 -0.007057769 -0.017469328 -0.000170550 0.003910469 0.032424606 0.000001988 -0.005471042 -0.036357178 -0.000079684 -0.003935439 -0.028929889 -0.000039181 0.012531200 0.034332877 0.000053551 -0.006752860 0.035810126 0.000094598 -0.004930238 -0.021198657 -0.000020750 -0.017243485 -0.010675581 0.000001156 -0.019945327 0.004830399 0.000052044 0.006024507 0.004209486 0.000005661 -0.007085510 -0.000975845 0.000245726 0.003744691 -0.001286411 -0.000142829 -0.002441138 -0.007109874 0.000018574 0.016765911 0.004086405 0.000003972 -0.001796445 -0.001246968 0.000105910 0.020879351 0.005561840 -0.000308241 0.006956813 0.019068576 0.000050539 -0.012556777 -0.014017920 -0.000041124 0.007648503 -0.006248301 0.000119436 0.005601054 0.000081464 -0.000158918 -0.001063453 -0.006652151 -0.000015187 0.004626232 0.006012372 0.000009198 0.003330209 0.005493165 0.000005840 -0.000598553 -0.003001392 -0.005932154 -0.000561952 -0.003104079 0.005957598 -0.003472641 -0.006238533 -0.000011287 0.001060532 -0.009072501 -0.000033473 0.000126810 0.006084094 0.005534449 0.000566648 0.005826668 -0.005694125 0.001214432 0.007398654 0.004173079 0.001039303 0.007511054 -0.004084121 -0.002905163 0.004898772 0.000013780 -0.005789424 -0.000721043 0.000014858 -0.000246063 -0.004802257 0.005376260 0.000074710 -0.005185286 -0.005194142 0.007751905 0.000662634 0.000087552 0.036357178 0.009776018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.141449403502 -878.141522835776 -0.000073432274 -878.141589356723 -0.000066520947 -878.141580800645 0.000008556078 -878.141590378603 -0.000009577958 -878.141590640908 -0.000000262306 -878.141590700250 -0.000000059342 -878.141590705663 -0.000000005413 -878.141590706689 -0.000000001026 -878.141590706756 -0.000000000066 -878.141590706774 -0.000000000019 -878.141590707 11 8.738534535697e+02 -4.790461341339e+03 1.666029971917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791778 -18.745694 -14.062985 -14.003545 -10.016463 -9.964617 -9.963180 -9.946920 -9.945380 -9.942247 -9.932686 -9.926230 -9.923394 -9.922619 -9.921080 -9.920350 -9.914085 -9.892865 -9.889155 -9.880232 -0.995212 -0.921355 -0.914857 -0.866605 -0.784027 -0.749191 -0.723053 -0.709201 -0.688879 -0.683281 -0.659325 -0.615836 -0.599188 -0.568215 -0.565252 -0.545988 -0.518751 -0.510560 -0.507293 -0.475625 -0.468421 -0.447178 -0.432581 -0.427070 -0.412569 -0.406962 -0.403156 -0.401950 -0.393619 -0.388488 -0.383000 -0.369934 -0.363732 -0.353179 -0.344585 -0.336135 -0.325941 -0.317459 -0.314211 -0.305125 -0.301162 -0.291048 -0.283583 -0.280244 -0.279067 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0.879374 0.900126 0.911748 0.933957 0.936286 0.960079 0.968683 0.972462 0.985140 0.998841 1.023407 1.026565 1.026844 1.040198 1.076281 1.085281 1.090878 1.101039 1.122206 1.124936 1.135777 1.140354 1.165083 1.181247 1.185602 1.208607 1.230218 1.246021 1.274434 1.363915 1.376256 1.437714 1.445904 1.464712 1.482417 1.678330 1.784493 22.272792 22.442494 22.479753 22.493874 22.542235 22.562526 22.575644 22.585395 22.627188 22.642693 22.651588 22.666786 22.673834 22.702081 22.752717 22.800733 31.498305 31.534753 41.531801 41.568045 29.115198 29.117275 22.045037 22.046081 15.955791 15.953046 15.954035 15.953978 15.954541 15.958789 15.951919 15.952153 15.954964 15.953070 15.956513 15.954898 15.956101 15.959126 15.957267 15.957726 2.475716 1.801773 2.803338 1.872384 1.565373 1.696725 1.476594 1.651178 1.709636 1.671341 1.547311 1.510795 1.665290 1.594673 1.650910 1.501667 1.279705 1.653524 1.369639 1.599882 1.620071 1.521350 1.004033 1.458158 1.376536 1.057312 1.384138 1.328095 1.143677 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85922 0.95516 0.90144 0.97114 1.18938 1.24952 0.15160 0.37214 0.45220 1.13252 0.85918 0.97389 0.85985 1.30999 1.04288 1.02451 0.45414 0.21502 0.39179 1.15909 0.83117 0.82019 0.74684 0.96450 0.99245 1.17218 0.14678 0.18119 0.46592 1.15978 0.83028 0.89114 0.75316 1.11982 0.97655 0.81708 0.16867 -0.03490 0.27323 1.17429 0.81378 0.74987 0.44705 0.92945 0.90047 0.79928 -0.17778 -0.12306 0.23125 1.17428 0.81381 0.74809 0.46460 0.89711 0.91903 0.81685 -0.12763 -0.10544 0.22498 1.17433 0.81388 0.76051 0.33819 0.86048 0.92412 0.80887 -0.04439 -0.07077 0.20817 1.17436 0.81389 0.76226 0.32057 0.92678 0.84396 0.81221 -0.10579 0.00810 0.20596 1.17435 0.81390 0.74959 0.59099 0.91169 0.96763 0.73900 0.02319 0.21065 0.21347 1.17438 0.81403 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AuxInfo=1/0/N:20,15,11,17,18,10,13,16,9,14,6,5,8,12,7,19,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1NN2C3C3C3C3C3C3CC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s5;s6;;s4s9;s8;s4s7;s11;s1s11;s10;s13s17;s1s2s12;s15;s3;s9;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000128618 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,15,11,17,18,10,13,16,9,14,6,5,8,12,7,19,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1NN2C3C3C3C3C3C3CC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s5;s6;;s4s9;s8;s4s7;s11;s1s11;s10;s13s17;s1s2s12;s15;s3;s9;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24021.inp" -scrdir="/scratch/" chk=000128618-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 000128618 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 14 14 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 14.0030740 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 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 2 2 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 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| 0.000382 0.000086 0.095896 0.028633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.337864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.4362899900 232 544 232 71 71 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 0 252.18339999999984 AuxInfo=1/0/N:20,15,11,17,18,10,13,16,9,14,6,5,8,12,7,19,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1NN2C3C3C3C3C3C3CC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s5;s6;;s4s9;s8;s4s7;s11;s1s11;s10;s13s17;s1s2s12;s15;s3;s9;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327952 0.000000 6.367256 6.363050 0.000000 2.724109 3.644169 3.756536 0.000000 4.836861 4.250931 2.304264 2.847182 0.000000 6.261984 5.414311 2.309723 4.271250 1.457827 0.000000 4.973288 5.046134 1.397750 2.413850 1.440410 2.328129 0.000000 7.040602 6.565942 1.408950 4.662908 2.324056 1.438172 2.290498 0.000000 3.701713 2.844670 3.616099 2.466539 1.407849 2.649001 2.441038 3.722234 0.000000 7.133243 5.865323 3.640219 5.476723 2.641527 1.414450 3.729316 2.464397 3.434056 0.000000 2.427656 4.225280 8.632375 4.881567 7.252896 8.686009 7.262385 9.413588 6.124932 9.551217 0.000000 2.415070 2.431730 4.132402 1.377218 2.421817 3.853631 2.748256 4.653647 1.418106 4.809620 4.833651 0.000000 8.444765 7.865575 2.550331 6.063893 3.675210 2.491565 3.669639 1.410242 5.041282 2.882936 10.822896 6.049007 0.000000 4.079538 4.777310 2.559650 1.355551 2.477238 3.673191 1.414476 3.680837 2.816168 5.034392 6.182136 2.349809 5.026445 0.000000 3.826138 5.194908 10.138830 6.400925 8.652752 10.060069 8.758117 10.865703 7.446115 10.831716 1.547215 6.234491 12.270700 7.715736 0.000000 1.494121 2.729287 7.833511 4.218212 6.174455 7.554695 6.436266 8.436897 4.921869 8.289971 1.527823 3.783377 9.829552 5.573592 2.544127 0.000000 8.509099 7.273169 4.193213 6.695144 3.855069 2.431475 4.683077 2.802848 4.808037 1.410014 10.932876 6.151780 2.473294 6.072620 12.231245 9.691576 0.000000 9.079406 8.149678 3.770278 6.936781 4.248708 2.821993 4.655382 2.410721 5.459528 2.464713 11.500040 6.666619 1.411499 6.065297 12.881935 10.375007 1.424164 0.000000 1.385744 1.261521 5.628815 2.479468 3.777201 5.128686 4.247012 6.077161 2.488660 5.868512 3.711377 1.498787 7.450544 3.719661 4.966944 2.434108 7.265115 7.945925 0.000000 4.996217 6.639911 11.088088 7.335270 9.811339 11.249857 9.743948 11.938591 8.693456 12.117440 2.568967 7.396336 13.348793 8.576232 1.543383 3.923492 13.501174 14.059922 6.263579 0.000000 6.955448 7.199285 1.017674 4.251705 3.286119 3.290466 2.153229 2.162242 4.536938 4.563496 9.107747 4.871182 2.905332 2.925639 10.640459 8.444595 4.941816 4.273970 6.365282 11.483823 0.000000 4.020120 2.485553 4.509926 3.430870 2.206705 3.044169 3.461656 4.344556 1.093655 3.380064 6.355562 2.167430 5.534996 3.906968 7.533154 4.992800 4.788670 5.690781 2.652968 8.890503 5.479834 0.000000 6.898283 5.329310 4.495699 5.644786 2.982541 2.186005 4.299568 3.464226 3.320716 1.095228 9.267308 4.738298 3.978144 5.459722 10.450401 7.912172 2.181137 3.458837 5.556755 11.809212 5.470988 2.920245 0.000000 2.638381 4.624825 8.468180 4.749076 7.256112 8.698562 7.133659 9.329156 6.227123 9.640104 1.106686 4.889320 10.733764 5.980070 2.187683 2.161205 10.995761 11.482005 3.953808 2.812261 8.875616 6.566505 9.432431 0.000000 2.642546 4.616799 8.471675 4.758929 7.253493 8.693519 7.137328 9.327807 6.222421 9.630828 1.106706 4.890213 10.731380 5.989768 2.187671 2.160917 10.986407 11.475807 3.952079 2.806590 8.882135 6.557111 9.420346 1.777406 0.000000 9.140395 8.760052 2.888024 6.617698 4.515345 3.490446 4.208642 2.194111 5.916195 3.978054 11.466764 6.792579 1.095141 5.447279 12.950781 10.568885 3.467222 2.185773 8.243979 13.951775 2.853202 6.506742 5.073244 11.322170 11.322034 0.000000 4.665200 5.711291 2.919022 2.090631 3.485286 4.530576 2.203216 4.244040 3.911988 5.931960 6.501077 3.327616 5.469104 1.096430 8.048065 6.131034 6.849951 6.652945 4.569692 8.736022 2.900557 5.001692 6.452580 6.194381 6.209345 5.688165 0.000000 4.134693 5.185812 10.440530 6.763103 8.843673 10.213969 9.054430 11.090285 7.588515 10.904507 2.183704 6.464001 12.482024 8.091151 1.109213 2.770884 12.307446 13.023758 5.126821 2.180274 10.991473 7.576273 10.459577 3.100867 2.544031 13.203604 8.495369 0.000000 4.135367 5.200573 10.439813 6.757760 8.849906 10.222782 9.053890 11.094765 7.597359 10.918364 2.183547 6.467176 12.487539 8.085081 1.109169 2.776655 12.321322 13.033737 5.133416 2.180303 10.987415 7.590822 10.477045 2.539099 3.100784 13.206469 8.484143 1.775408 0.000000 2.123308 2.662091 8.155119 4.692344 6.373773 7.692345 6.769785 8.657513 5.070835 8.320237 2.201709 4.088878 10.024872 6.023001 2.837731 1.106460 9.722350 10.483683 2.688357 4.270613 8.818949 4.996716 7.862437 3.102620 2.537004 10.810003 6.651738 2.609285 3.168313 0.000000 2.122965 2.677249 8.157826 4.688749 6.382085 7.703098 6.772153 8.664728 5.081279 8.335184 2.201881 4.093214 10.033115 6.019988 2.834038 1.106505 9.737255 10.495524 2.695023 4.272102 8.819052 5.012430 7.880308 2.540801 3.102699 10.816197 6.644690 3.153210 2.611322 1.789404 0.000000 9.269772 7.831338 5.287314 7.635674 4.789891 3.427088 5.727174 3.897519 5.585224 2.173513 11.675102 6.975879 3.454175 7.097934 12.911591 10.367912 1.094894 2.180281 7.971606 14.234457 6.031402 5.385714 2.511756 11.782270 11.770545 4.357618 7.910859 12.938507 12.955361 10.337766 10.354918 0.000000 10.174637 9.221394 4.696742 8.005510 5.342409 3.917385 5.688184 3.407706 6.551891 3.448242 12.594628 7.761447 2.169073 7.087674 13.977413 11.469309 2.180685 1.095567 9.039286 15.153585 5.059404 6.751520 4.352337 12.569617 12.563056 2.509041 7.611194 14.114737 14.125111 11.569208 11.581377 2.496185 0.000000 5.149807 6.936192 11.015511 7.304992 9.861951 11.305917 9.702680 11.922724 8.810672 12.229163 2.835219 7.482214 13.326599 8.490153 2.197630 4.248461 13.594093 14.091179 6.454284 1.106178 11.357955 9.081420 11.976636 3.177031 2.621144 13.885470 8.572475 2.545165 3.106942 4.485511 4.832575 14.361386 15.178629 0.000000 5.147536 6.945830 11.010905 7.296166 9.864410 11.310857 9.698394 11.923379 8.815594 12.238954 2.832511 7.481917 13.328255 8.480220 2.197671 4.250591 13.603991 14.097292 6.457180 1.106207 11.349780 9.091468 11.989761 2.624301 3.163866 13.884405 8.556738 3.107037 2.547478 4.833100 4.494886 14.374191 15.185147 1.785304 0.000000 5.943876 7.391705 12.133778 8.377363 10.779617 12.204649 10.777245 12.945750 9.613099 13.015867 3.533279 8.358106 14.355374 9.639036 2.201601 4.739777 14.411013 15.023126 7.147464 1.105232 12.554483 9.732012 12.650371 3.826687 3.824035 14.985474 9.827109 2.526665 2.524561 4.962413 4.960937 15.106389 16.118398 1.787321 1.787323 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,15,11,17,18,10,13,16,9,14,6,5,8,12,7,19,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:36OO1NN2C3C3C3C3C3C3CC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s5;s6;;s4s9;s8;s4s7;s11;s1s11;s10;s13s17;s1s2s12;s15;s3;s9;s10;s11;s11;s13;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3006077 0.1110914 0.1026166 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= 11628 NPrTT= 59808 LenC2= 9214 LenP2D= 29448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.37D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.806600643278 -877.766840886514 0.039759756764 -877.989661120057 -0.222820233544 -877.932209797592 0.057451322466 -878.117965334408 -0.185755536816 -878.138770134460 -0.020804800053 -878.140725679907 -0.001955545447 -878.141492732824 -0.000767052917 -878.141519824684 -0.000027091860 -878.141521902341 -0.000002077657 -878.141590590044 -0.000068687703 -878.141590737162 -0.000000147118 -878.141590796696 -0.000000059534 -878.141590983655 -0.000000186960 -878.141590996664 -0.000000013009 -878.141590997894 -0.000000001230 -878.141590998016 -0.000000000122 -878.141590998024 -0.000000000008 -878.141590998 18 8.738534516907e+02 -4.790461270426e+03 1.666029937747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605267. 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= 27028 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= 1.14D-14 1.00D-09 XBig12= 7.79D+02 1.47D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.26D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.58D+00 1.02D-01. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 8.32D-04 2.94D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.25D-07 4.33D-05. 18 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.05D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.68D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.352 -7.084 191.844 0.484 -0.127 93.620 577.950 -8.839 439.805 1.242 -0.435 148.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5370.100S Sun Jul 2 13:17:56 2017 -18.79178 -18.74569 -14.06299 -14.00354 -10.01646 -9.96462 -9.96318 -9.94692 -9.94538 -9.94225 -9.93269 -9.92623 -9.92339 -9.92262 -9.92108 -9.92035 -9.91408 -9.89286 -9.88916 -9.88023 -0.99521 -0.92136 -0.91486 -0.86661 -0.78403 -0.74919 -0.72305 -0.70920 -0.68888 -0.68328 -0.65933 -0.61584 -0.59919 -0.56821 -0.56525 -0.54599 -0.51875 -0.51056 -0.50729 -0.47562 -0.46842 -0.44718 -0.43258 -0.42707 -0.41257 -0.40696 -0.40316 -0.40195 -0.39362 -0.38849 -0.38300 -0.36993 -0.36373 -0.35318 -0.34458 -0.33614 -0.32594 -0.31746 -0.31421 -0.30513 -0.30116 -0.29105 -0.28358 -0.28024 -0.27907 -0.24514 -0.24244 -0.22402 -0.22048 -0.20236 -0.20067 -0.08207 -0.07736 -0.03825 -0.01815 0.01829 0.04042 0.05983 0.08389 0.08961 0.09417 0.09459 0.10339 0.11416 0.12033 0.12176 0.13056 0.13308 0.13547 0.14354 0.14478 0.15708 0.16056 0.17112 0.18006 0.18165 0.18568 0.19301 0.19706 0.19991 0.20303 0.20941 0.21509 0.22770 0.23272 0.24479 0.24785 0.24942 0.25873 0.26298 0.26426 0.27165 0.27609 0.27705 0.28403 0.28509 0.30001 0.30425 0.31066 0.31430 0.31792 0.32537 0.33530 0.33673 0.34125 0.34236 0.34490 0.35232 0.36135 0.36975 0.37092 0.37292 0.37314 0.37767 0.39222 0.39787 0.39950 0.41202 0.41522 0.42244 0.43653 0.44309 0.44588 0.45066 0.45942 0.47255 0.48315 0.48832 0.49960 0.50389 0.52444 0.54752 0.55942 0.56636 0.58287 0.58417 0.59155 0.60627 0.61531 0.62775 0.63461 0.65492 0.65695 0.66563 0.68518 0.72285 0.73750 0.74333 0.79042 0.80175 0.80772 0.82436 0.85364 0.86633 0.86885 0.87937 0.90013 0.91175 0.93396 0.93629 0.96008 0.96868 0.97246 0.98514 0.99884 1.02341 1.02656 1.02684 1.04020 1.07628 1.08528 1.09088 1.10104 1.12221 1.12494 1.13578 1.14035 1.16508 1.18125 1.18560 1.20861 1.23022 1.24602 1.27443 1.36391 1.37626 1.43771 1.44590 1.46471 1.48242 1.67833 1.78449 22.27279 22.44249 22.47975 22.49387 22.54224 22.56253 22.57564 22.58540 22.62719 22.64269 22.65159 22.66679 22.67383 22.70208 22.75272 22.80073 31.49830 31.53475 41.53180 41.56805 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 N N 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 -0.234216 -0.263775 -0.480298 0.045178 0.255412 0.174319 0.226610 0.237713 -0.394469 -0.387754 -0.366335 -0.076407 -0.369263 -0.494039 -0.343651 -0.262648 -0.253661 -0.206642 0.199346 -0.689487 0.313722 0.282203 0.244850 0.210440 0.209888 0.238045 0.250909 0.195138 0.195449 0.222515 0.222151 0.229501 0.228338 0.212247 0.212241 0.216429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.234216 -0.263775 -0.166576 0.045178 0.255412 0.174319 0.226610 0.237713 -0.112265 -0.142904 0.053993 -0.076407 -0.131217 -0.243129 0.046936 0.182018 -0.024160 0.021697 0.199346 -0.048571 0.00000 1.33768523e+00 9.33559661e-01 7.15407948e-03 3.49352100e+02 -7.08417739e+00 1.91844367e+02 4.84379471e-01 -1.26527449e-01 9.36202021e+01 -22.7054 -6.3527 -1.9113 -0.0010 -0.0007 0.0008 7.8136 32.9591 42.0935 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 -15.6578 32.1630 42.0869 53.1919 75.7361 102.6034 119.2745 120.0237 154.1711 177.4356 212.3310 227.6932 238.5953 277.6797 292.4352 353.0463 363.5642 413.6029 424.5374 445.3655 459.9872 479.5976 528.3319 543.4664 568.7472 588.6100 610.3818 623.0585 689.2345 716.8257 737.4437 751.5136 757.3279 767.9971 791.9450 795.1948 806.4812 836.3307 861.5918 868.6656 897.2075 903.7935 916.1473 929.2723 943.9902 949.6043 981.3832 993.3763 1017.0935 1040.2830 1072.2575 1084.4225 1115.3148 1125.4087 1146.7195 1168.5202 1205.4508 1211.2883 1213.8966 1236.2399 1251.7619 1269.1283 1270.2945 1280.1595 1285.3844 1289.1744 1336.1861 1343.8087 1354.8813 1375.3499 1392.3718 1400.5744 1421.6937 1454.9126 1462.1827 1466.5251 1470.7222 1478.7398 1480.0336 1488.8641 1489.4186 1554.1534 1582.5029 1588.9531 1604.0391 1638.0348 2966.3156 2975.3798 2991.9097 2998.6790 3009.9799 3043.2500 3067.7600 3075.0775 3076.8591 3118.3754 3131.8467 3140.7571 3152.6325 3168.2361 3169.5317 3607.9318 2.6832 2.5712 4.4602 4.8625 4.2910 2.2126 4.8684 5.3185 3.3650 4.6821 3.9672 4.7107 1.1531 6.1426 5.3998 5.5983 6.1114 3.1850 3.0103 2.9166 6.4275 6.1295 1.1380 5.2933 3.9237 7.0435 8.0217 7.5561 7.3782 4.5875 1.0715 6.2943 1.4797 4.4086 3.3078 1.2112 7.0772 5.2048 1.4819 6.4596 1.4752 2.3628 3.9153 1.1643 1.3780 1.4696 1.3187 3.7127 1.9760 3.2838 4.0261 2.2793 1.7833 2.6399 1.4877 1.1296 2.8562 1.3480 2.1966 1.4422 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