Gaussian 09 GINC-KIMIK2062 CBGUSER 000014615 EM64L-G09RevD.01 20-Apr-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 212.16259999999988 0 1 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,10,4,12,7,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:35ONN2CCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s4;s5;s6;s7;s1s10;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8794.inp" -scrdir="/scratch/" chk=000014615.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 000014615 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 16 14 14 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 1 1 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 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 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 3 11 4 5 6 7 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 11 30 12 13 14 15 31 16 32 17 33 17 34 35 1.3897 1.3575 1.4624 1.4625 1.4624 1.3194 1.5056 1.0958 1.0988 1.5153 1.0976 1.0948 1.5153 1.0971 1.0943 1.385 1.0957 1.0945 1.0964 1.0957 1.0943 1.0964 1.3699 1.0801 1.4343 1.3992 1.3991 1.3948 1.0871 1.3948 1.0874 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 2 2 2 7 7 18 2 2 2 8 8 20 2 2 2 9 9 22 3 3 4 5 5 5 24 24 25 6 6 6 27 27 28 7 7 11 1 1 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 6 6 7 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 10 10 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 10 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 109.2742 110.455 110.4536 110.4593 103.7093 111.8752 111.708 111.0412 104.5099 110.2035 107.2218 109.7275 111.9247 111.6219 109.5569 106.5591 107.2761 109.7266 112.3181 111.4099 110.1526 105.2214 107.7613 118.6293 114.7117 126.659 112.1574 112.798 109.274 109.2924 106.9474 106.0261 112.1172 112.7141 109.4124 109.1217 107.0312 106.1171 102.6314 129.4013 127.9672 109.6735 115.6734 134.6532 120.2555 120.3382 119.4063 120.295 121.4475 118.2575 120.2927 121.9067 117.8005 120.0011 120.0229 119.976 120.0059 120.0257 119.9683 119.9989 120.006 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 2 2 18 18 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 4 4 7 7 30 30 1 1 10 10 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 10 12 7 18 19 7 18 19 8 20 21 8 20 21 9 22 23 9 22 23 4 10 3 10 3 10 3 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 11 30 1 12 1 12 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 0.0012 -0.0102 -179.9888 -59.9942 -176.7657 63.5918 177.5073 60.7358 -58.9067 -179.997 -58.1487 62.1096 -57.5018 64.3465 -175.3952 -60.0024 62.8743 -176.1182 177.5016 -59.6217 61.3858 -179.997 0.0084 134.9966 -45.0095 -103.9649 76.0289 10.9401 -169.0661 -47.102 76.8245 -165.5151 -170.3551 -46.4287 71.2318 73.8965 -162.1771 -44.5166 -46.8651 76.7385 -165.448 -171.0127 -47.409 70.4044 73.0993 -163.2971 -45.4837 -0.0144 179.8475 179.9916 -0.1466 0.0142 179.9871 -179.8503 0.1225 179.9814 0.0146 0.0098 -179.9571 -179.9535 0.0325 0.0136 179.9997 179.9627 -0.0242 -0.0044 -179.9914 -0.0158 179.9988 179.9978 0.0123 -0.0027 179.9955 179.9848 -0.017 0.0086 -179.9898 179.994 -0.0043 0.0006 179.999 -179.9976 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8435 LenP2D= 27373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.66D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00330 0.00642 0.00697 0.00749 0.00954 0.01633 0.01645 0.01961 0.02107 0.02117 0.02126 0.02132 0.02146 0.02156 0.02157 0.02157 0.02157 0.02346 0.02434 0.02524 0.04215 0.04434 0.04777 0.05230 0.05548 0.05564 0.05647 0.05699 0.05766 0.05810 0.06626 0.09481 0.09646 0.09948 0.12920 0.13012 0.13285 0.15147 0.15912 0.15984 0.16000 0.16000 0.16000 0.16003 0.16030 0.16034 0.16074 0.16215 0.16482 0.18847 0.19459 0.21804 0.22007 0.22024 0.23015 0.23570 0.24445 0.24743 0.24974 0.25178 0.25583 0.28345 0.30993 0.31565 0.31954 0.33441 0.33866 0.34009 0.34087 0.34127 0.34173 0.34178 0.34265 0.34290 0.34326 0.34561 0.34823 0.35010 0.35136 0.35210 0.35267 0.35275 0.35771 0.35851 0.36645 0.37719 0.41010 0.41596 0.42102 0.42181 0.45670 0.45967 0.46288 0.46497 0.47304 0.48140 0.52645 0.59911 RFO step: Lambda=-8.21195419D-08. 1 2 3 0.00145885 0.00000182 0.00000000 0.00000153 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.77845 2.66143 2.80844 2.81888 2.81426 2.56346 2.85285 2.08882 2.11139 2.90938 2.11576 2.08894 2.91156 2.11735 2.08662 2.71363 2.08621 2.08829 2.08948 2.08622 2.08844 2.08965 2.62659 2.05207 2.76725 2.68840 2.68863 2.66282 2.07043 2.66383 2.06803 2.67502 2.07007 2.67385 2.07006 2.07014 1.89580 1.94809 1.95447 1.97102 1.82078 1.94836 1.88637 1.97199 1.89047 1.89765 1.86556 1.97290 1.93970 1.87409 1.92063 1.89403 1.85768 1.97764 1.94228 1.87347 1.91627 1.89106 1.85801 2.09104 1.96404 2.22795 1.91992 1.96281 1.92217 1.88610 1.89582 1.87518 1.92173 1.96300 1.92318 1.88616 1.89550 1.87231 1.84847 2.18793 2.24661 1.89565 2.04472 2.34280 2.09955 2.10433 2.07930 2.10069 2.09253 2.08997 2.09858 2.08022 2.10439 2.09887 2.08908 2.09524 2.10075 2.08801 2.09443 2.08818 2.09685 2.09815 0.00766 -0.00409 3.13323 -1.22921 2.97669 0.91608 2.82468 0.74739 -1.31321 2.76731 -1.34618 0.67896 -1.29550 0.87419 2.89933 -1.28581 0.88371 2.91027 2.78038 -1.33328 0.69327 3.11497 -0.00850 2.33314 -0.82960 -1.87520 1.24526 0.14602 -3.01671 -0.98899 1.11421 -3.07808 3.11412 -1.06587 1.02503 1.08787 -3.09212 -1.00122 -0.98106 1.12359 -3.07153 3.11853 -1.06001 1.02806 1.09595 -3.08259 -0.99452 0.00628 -3.11672 -3.11545 0.04473 -0.00097 -3.13727 3.12119 -0.01511 3.13497 -0.00874 -0.01226 3.12721 3.13830 -0.00309 -0.00120 3.14059 -3.13847 0.00236 0.00103 -3.14133 0.00050 -3.14139 -3.14129 0.00001 -0.00016 3.14109 -3.14097 0.00027 0.00039 -3.14135 -3.14091 0.00053 -0.00056 3.14118 3.14139 -0.00006 -0.00005 0.00009 0.00005 -0.00002 -0.00002 -0.00006 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00001 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 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00019 0.00035 0.00022 0.00014 0.00026 0.00007 -0.00012 -0.00002 -0.00002 -0.00017 0.00000 0.00004 -0.00010 -0.00005 -0.00004 -0.00008 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00015 0.00001 -0.00007 -0.00002 0.00004 -0.00002 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00049 -0.00007 -0.00003 0.00009 -0.00013 0.00003 -0.00006 0.00012 0.00006 0.00000 0.00022 -0.00010 -0.00002 0.00002 -0.00009 -0.00006 0.00000 -0.00007 -0.00002 0.00004 -0.00003 0.00009 -0.00010 -0.00008 0.00018 -0.00012 0.00033 -0.00016 0.00008 -0.00003 -0.00011 0.00002 0.00006 -0.00003 0.00002 -0.00005 -0.00002 0.00014 -0.00025 0.00011 -0.00009 -0.00011 0.00020 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00009 0.00010 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00014 0.00010 0.00001 -0.00034 -0.00043 -0.00041 0.00016 0.00007 0.00009 0.00190 0.00202 0.00189 0.00137 0.00149 0.00136 0.00044 0.00043 0.00049 0.00119 0.00119 0.00125 0.00013 0.00012 0.00004 0.00004 0.00007 0.00008 0.00017 0.00017 0.00197 0.00221 0.00218 0.00191 0.00215 0.00212 0.00202 0.00226 0.00223 0.00025 0.00033 0.00032 0.00031 0.00039 0.00038 0.00020 0.00027 0.00027 -0.00006 0.00014 -0.00007 0.00014 -0.00003 0.00008 -0.00025 -0.00014 0.00014 0.00011 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00017 0.00013 0.00007 -0.00005 -0.00008 -0.00009 0.00006 0.00000 -0.00009 0.00011 0.00000 -0.00006 0.00001 -0.00006 0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00010 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 -0.00013 0.00011 -0.00003 0.00006 -0.00006 0.00003 -0.00025 0.00017 0.00004 0.00006 -0.00025 0.00007 -0.00003 0.00015 0.00004 0.00003 0.00005 0.00006 -0.00010 0.00017 -0.00011 0.00010 -0.00002 -0.00008 -0.00007 0.00007 -0.00008 0.00010 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0.00041 0.00054 0.00062 0.00266 0.00293 0.00280 0.00248 0.00275 0.00262 0.00240 0.00266 0.00254 -0.00093 -0.00097 -0.00099 -0.00089 -0.00093 -0.00095 -0.00115 -0.00119 -0.00121 -0.00016 0.00014 -0.00023 0.00007 -0.00003 -0.00001 -0.00035 -0.00033 -0.00003 -0.00004 -0.00006 -0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 2.77809 2.66191 2.80874 2.81898 2.81444 2.56344 2.85280 2.08880 2.11128 2.90931 2.11576 2.08893 2.91146 2.11725 2.08659 2.71354 2.08622 2.08826 2.08947 2.08619 2.08843 2.08965 2.62643 2.05207 2.76716 2.68838 2.68865 2.66282 2.07042 2.66378 2.06801 2.67497 2.07006 2.67385 2.07005 2.07013 1.89585 1.94760 1.95436 1.97095 1.82084 1.94818 1.88645 1.97179 1.89070 1.89768 1.86562 1.97307 1.93964 1.87382 1.92082 1.89398 1.85768 1.97738 1.94228 1.87342 1.91646 1.89107 1.85813 2.09098 1.96401 2.22803 1.91997 1.96303 1.92211 1.88616 1.89572 1.87500 1.92182 1.96298 1.92324 1.88609 1.89547 1.87227 1.84862 2.18765 2.24674 1.89543 2.04461 2.34314 2.09950 2.10438 2.07930 2.10070 2.09250 2.08998 2.09857 2.08019 2.10443 2.09885 2.08912 2.09522 2.10075 2.08804 2.09439 2.08820 2.09684 2.09814 0.00738 -0.00390 3.13341 -1.23021 2.97546 0.91484 2.82426 0.74675 -1.31387 2.76937 -1.34380 0.68115 -1.29405 0.87596 2.90091 -1.28637 0.88322 2.90989 2.78063 -1.33297 0.69370 3.11530 -0.00824 2.33333 -0.82933 -1.87487 1.24566 0.14656 -3.01609 -0.98633 1.11713 -3.07528 3.11661 -1.06312 1.02765 1.09027 -3.08945 -0.99868 -0.98199 1.12262 -3.07252 3.11763 -1.06094 1.02711 1.09480 -3.08377 -0.99573 0.00613 -3.11658 -3.11568 0.04480 -0.00101 -3.13728 3.12083 -0.01544 3.13493 -0.00878 -0.01232 3.12715 3.13830 -0.00312 -0.00120 3.14056 -3.13846 0.00235 0.00104 -3.14134 0.00049 -3.14139 -3.14127 0.00004 -0.00017 3.14109 -3.14097 0.00029 0.00040 -3.14133 -3.14091 0.00054 -0.00056 3.14117 3.14138 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.009307 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.451178e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 3 11 4 5 6 7 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 11 30 12 13 14 15 31 16 32 17 33 17 34 35 1.4703 1.4084 1.4862 1.4917 1.4892 1.3565 1.5097 1.1054 1.1173 1.5396 1.1196 1.1054 1.5407 1.1205 1.1042 1.436 1.104 1.1051 1.1057 1.104 1.1052 1.1058 1.3899 1.0859 1.4644 1.4226 1.4228 1.4091 1.0956 1.4096 1.0944 1.4156 1.0954 1.4149 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 4 4 5 1 2 2 2 7 7 18 2 2 2 8 8 20 2 2 2 9 9 22 3 3 4 5 5 5 24 24 25 6 6 6 27 27 28 7 7 11 1 1 10 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 6 6 7 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 10 10 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 10 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 108.6213 111.6171 111.983 112.9311 104.3232 111.6325 108.0812 112.9866 108.3161 108.7274 106.8884 113.0388 111.1368 107.3777 110.0442 108.5197 106.437 113.3103 111.2846 107.342 109.7941 108.3497 106.4559 119.8076 112.5309 127.6519 110.0034 112.461 110.1324 108.0656 108.6226 107.4398 110.107 112.4714 110.1899 108.069 108.604 107.2755 105.9096 125.3592 128.7213 108.6127 117.154 134.2327 120.2954 120.5694 119.1351 120.3607 119.893 119.7464 120.2397 119.1877 120.5727 120.2562 119.6956 120.0482 120.3641 119.6339 120.002 119.6442 120.1405 120.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 2 2 18 18 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 4 4 7 7 30 30 1 1 10 10 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 10 12 7 18 19 7 18 19 8 20 21 8 20 21 9 22 23 9 22 23 4 10 3 10 3 10 3 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 11 30 1 12 1 12 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 0.439 -0.2346 179.521 -70.4285 170.5516 52.4878 161.8423 42.8225 -75.2413 158.5553 -77.1304 38.9014 -74.2268 50.0875 166.1193 -73.6716 50.6331 166.7462 159.3038 -76.3915 39.7217 178.4747 -0.4871 133.6789 -47.5324 -107.4409 71.3479 8.3663 -172.8449 -56.665 63.8394 -176.3613 178.426 -61.0696 58.7297 62.3304 -177.1652 -57.3659 -56.2106 64.377 -175.9856 178.6784 -60.734 58.9035 62.7933 -176.6191 -56.9817 0.36 -178.5749 -178.5022 2.5629 -0.0558 -179.7524 178.8309 -0.8657 179.6205 -0.501 -0.7027 179.1758 179.8116 -0.1772 -0.0687 179.9425 -179.821 0.1351 0.0589 -179.985 0.0284 -179.9881 -179.9827 0.0007 -0.0089 179.971 -179.9644 0.0155 0.0223 -179.986 -179.9612 0.0306 -0.032 179.9763 179.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,10,4,12,7,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:35ONN2CCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s4;s5;s6;s7;s1s10;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496889 0.000000 1.389678 3.549902 0.000000 3.571390 1.462388 2.431283 0.000000 4.498562 1.462487 3.685400 2.402561 0.000000 5.835316 1.462420 4.745484 2.402485 2.402648 0.000000 2.131003 2.458842 1.319421 1.505550 2.887596 3.752036 0.000000 5.836046 2.435407 5.155814 3.741161 1.515331 2.826285 4.276583 0.000000 6.334866 2.435280 5.262383 2.851731 3.740675 1.515259 4.215738 4.199507 0.000000 2.229654 3.036948 2.277468 2.583541 3.390748 4.430949 1.384966 4.490793 4.814524 0.000000 1.357463 4.257960 2.240378 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4.078642 3.978221 5.347252 0.000000 6.164618 2.867137 5.182964 2.920811 4.311100 2.212888 4.044545 5.081083 1.105156 4.496205 5.799167 7.006679 7.186867 8.240107 8.520978 9.424075 9.555146 2.122086 3.548677 4.671845 4.928024 2.566979 3.101266 5.142890 4.953611 6.135171 1.788008 0.000000 7.594802 3.476804 6.567029 4.123071 4.631205 2.184642 5.386620 5.010812 1.105795 5.802794 7.174093 8.355093 8.411053 9.646322 9.719025 10.803161 10.842724 3.636307 4.620703 4.838609 5.527872 2.521245 2.478506 5.200967 4.502207 6.040608 1.794565 1.780444 0.000000 3.332305 3.058923 3.354245 3.002964 3.787623 4.203834 2.246342 4.257824 4.255953 1.085907 2.235930 3.097332 3.134714 4.475120 4.507284 5.521450 5.541501 3.208867 4.038310 4.808457 3.530082 5.033905 4.745305 3.621397 4.909429 5.053272 3.786206 4.179567 5.337316 0.000000 4.120462 5.473351 4.926815 5.396534 5.934324 6.618384 4.296623 6.076793 6.541301 2.862886 2.725597 2.185847 1.095625 3.448257 2.172087 3.921052 3.439998 5.574498 6.351187 7.001990 5.466440 7.497732 7.031686 5.185509 6.804301 6.656441 5.865161 6.448413 7.567518 2.476385 0.000000 2.457194 6.888928 3.902316 6.095966 6.932283 8.308208 4.599474 7.676352 8.729239 4.101014 2.718412 2.177264 3.442244 1.094352 3.922011 2.180356 3.445190 6.549877 6.427927 7.614706 5.961194 8.733438 8.946418 7.248346 8.692745 7.891978 8.548275 8.379627 9.829511 4.911892 4.349419 0.000000 5.882712 7.938561 7.011166 7.845875 8.264703 9.091561 6.634653 8.248796 8.971352 5.238393 4.673445 3.447010 2.171384 3.923123 1.095436 3.440926 2.180986 8.023517 8.749327 9.331678 7.701706 9.987417 9.441484 7.283361 9.000513 8.672045 8.219185 8.870740 9.962830 4.970462 2.495380 5.017439 0.000000 4.873706 8.982081 6.343030 8.351750 9.016998 10.395357 6.843657 9.496885 10.680356 6.012675 4.676496 3.446063 3.920864 2.171195 3.440708 1.095431 2.179928 8.738441 8.815239 9.809340 8.069363 10.955091 10.950927 8.878021 10.509028 9.660750 10.313947 10.368089 11.781485 6.540856 5.016483 2.507922 4.348093 0.000000 6.174898 9.412505 7.570650 9.060258 9.568953 10.725333 7.640887 9.740219 10.787185 6.446397 5.401248 3.936893 3.441522 3.442990 2.182005 2.182249 1.095470 9.340259 9.771249 10.532006 8.782270 11.485808 11.163706 8.898262 10.644044 9.995588 10.185861 10.577567 11.844272 6.569623 4.343384 4.351100 2.514135 2.513985 0.000000 0.9587235 0.1932952 0.1844447 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8404 LenP2D= 27107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.64D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.656166410930 -727.765811679275 -0.109645268345 -727.892594580884 -0.126782901609 -727.434381776782 0.458212804102 -727.906473538366 -0.472091761584 -727.958451473360 -0.051977934994 -727.959588459349 -0.001136985990 -727.959757999835 -0.000169540486 -727.959768069999 -0.000010070163 -727.959771612908 -0.000003542909 -727.959796534702 -0.000024921794 -727.959796707349 -0.000000172646 -727.959796667605 0.000000039744 -727.959796816088 -0.000000148483 -727.959796822534 -0.000000006446 -727.959796822783 -0.000000000249 -727.959796822824 -0.000000000041 -727.959796822833 -0.000000000009 -727.959796823 18 7.256832433843e+02 -3.995876195079e+03 1.391285198510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.58267526e-02 1.01576085e+00 -3.52937409e-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 8 7 7 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 1 1 0.034948514 -0.024391995 0.016705889 0.006489417 0.003127921 -0.000415664 -0.020798788 -0.033110256 0.016187159 0.014146837 -0.005127560 -0.006976905 0.002657876 0.015139343 0.002128931 -0.000225801 0.008272704 -0.019573187 -0.067231577 0.001879747 -0.005610836 -0.002771602 0.010330412 0.015419011 -0.014126607 -0.005998895 -0.011132540 0.015740528 0.023275002 -0.011765702 0.022246089 0.018123623 -0.006745453 -0.001753719 0.001905415 -0.001251818 -0.000476162 0.012337018 -0.006656722 0.010020469 -0.012575623 0.008243999 -0.000734269 0.008450520 -0.004563388 0.004696805 -0.005155537 0.003496204 0.014234870 0.004410092 -0.000141627 -0.006941241 0.002022271 -0.005650274 -0.001736058 -0.011156075 0.006162021 -0.004442587 -0.010629909 0.008682101 0.007274528 -0.004826028 -0.003678684 -0.007128322 -0.009403488 0.009165249 0.002851085 0.005097297 0.006822985 0.001226946 0.001603166 -0.005674669 -0.005990472 0.001255721 -0.000855816 0.001940304 0.002949828 0.006330646 0.005086093 0.003078852 -0.000649916 0.001918065 -0.005629806 -0.003333079 -0.006623069 0.000896017 -0.002652399 -0.003715345 0.001707471 -0.000736264 -0.006218622 0.001328825 -0.001626924 -0.006092765 -0.003190492 0.000729732 0.001028557 0.005535054 -0.002790160 0.004130314 -0.003791234 0.002646123 0.006369706 0.002260598 -0.000238025 0.067231577 0.011637746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.984363604771 -727.984375421802 -0.000011817031 -727.984374993281 0.000000428522 -727.984375488711 -0.000000495430 -727.984375502456 -0.000000013745 -727.984375503923 -0.000000001467 -727.984375504053 -0.000000000130 -727.984375504049 0.000000000004 -727.984375504 8 7.242959665148e+02 -3.944714997969e+03 1.366648096968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837321 -14.045219 -13.992932 -9.974630 -9.944315 -9.934980 -9.933847 -9.921400 -9.919337 -9.917239 -9.917051 -9.916615 -9.915275 -9.914384 -9.913107 -9.886684 -9.882492 -1.028159 -0.843125 -0.802832 -0.785609 -0.731889 -0.687788 -0.685531 -0.681227 -0.673613 -0.619907 -0.581263 -0.561335 -0.560095 -0.532151 -0.515103 -0.499946 -0.480257 -0.444277 -0.429973 -0.427178 -0.420934 -0.407506 -0.400584 -0.399375 -0.388300 -0.383713 -0.383159 -0.362177 -0.358510 -0.342043 -0.336347 -0.330111 -0.324502 -0.320095 -0.314810 -0.312225 -0.306984 -0.302335 -0.288819 -0.266326 -0.254985 -0.252922 -0.236062 -0.208813 -0.167740 -0.083564 -0.047009 -0.022623 0.016989 0.022473 0.083702 0.084511 0.086533 0.095130 0.097081 0.105944 0.111916 0.115304 0.123500 0.125606 0.129600 0.134482 0.141451 0.147126 0.160572 0.161291 0.163523 0.171067 0.174078 0.185348 0.187229 0.189554 0.194748 0.202680 0.205865 0.209344 0.213127 0.220157 0.227332 0.237624 0.253052 0.259821 0.268361 0.269730 0.277537 0.282400 0.295818 0.298741 0.304258 0.309648 0.317750 0.322195 0.327646 0.340032 0.342708 0.347976 0.355683 0.365940 0.371259 0.373533 0.376325 0.380750 0.391206 0.394824 0.403321 0.411647 0.417703 0.420924 0.429379 0.441472 0.448438 0.458215 0.463565 0.476620 0.481121 0.485342 0.499910 0.514739 0.542913 0.552129 0.564691 0.586119 0.593326 0.598409 0.610359 0.628903 0.637702 0.656992 0.683332 0.709238 0.727857 0.735291 0.751986 0.769334 0.801322 0.841460 0.872975 0.887777 0.889765 0.908816 0.916030 0.929781 0.938026 0.961860 0.976017 0.992778 1.008627 1.023090 1.036181 1.042726 1.050538 1.068065 1.079151 1.083232 1.095872 1.120649 1.130710 1.144786 1.172075 1.186708 1.196213 1.220849 1.259404 1.291131 1.309061 1.356343 1.407647 1.409621 1.454651 1.489608 1.520635 1.748436 22.301295 22.464529 22.496314 22.521753 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13262 0.85895 0.97609 0.91953 1.02583 1.11612 1.20056 0.29024 0.31414 0.40393 1.15944 0.83086 0.83220 0.76703 0.99979 1.02696 0.96923 0.19317 0.21414 0.13006 1.16041 0.82953 0.94375 0.85175 0.67979 1.04689 0.97945 0.02472 0.26873 0.27703 1.17428 0.81412 0.72723 0.69297 0.85551 0.84185 0.95770 0.10120 0.09110 0.19315 1.17435 0.81424 0.73269 0.62377 0.94796 0.88806 0.78764 0.18960 0.08715 0.07034 1.17435 0.81425 0.73380 0.61284 0.80686 0.94293 0.87413 0.09876 0.17542 0.06747 1.17445 0.81387 0.77862 0.35894 0.92584 0.83822 0.79830 -0.11618 0.06553 0.16941 1.17425 0.81434 0.72672 0.67845 0.92221 0.86413 0.91920 0.23197 0.12830 0.22219 1.17425 0.81435 0.72675 0.67957 0.92079 0.92185 0.86278 0.22275 0.23711 0.12325 1.17426 0.81405 0.74269 0.55810 0.88293 0.91270 0.86426 0.05276 0.22848 0.25389 1.17446 0.81377 0.77849 0.36351 0.96733 0.76557 0.79909 -0.10923 0.05154 0.14135 1.17433 0.81385 0.75324 0.46888 0.89398 0.88383 0.83844 -0.10705 -0.07723 0.07359 1.17438 0.81401 0.75150 0.56081 0.93414 0.86542 0.81140 0.10886 0.13586 0.20440 1.17438 0.81402 0.75283 0.55682 0.90974 0.88972 0.81111 0.02712 0.20049 0.21207 1.17441 0.81411 0.75431 0.52897 0.90948 0.88284 0.81299 -0.02658 0.18338 0.20565 1.17441 0.81413 0.75452 0.53418 0.92899 0.86791 0.80795 0.08439 0.07912 0.18438 1.17443 0.81415 0.75698 0.52963 0.93365 0.86396 0.80025 0.13203 0.07475 0.15511 0.51231 0.26628 0.50871 0.26969 0.51225 0.29901 0.51625 0.25201 0.51234 0.30434 0.51767 0.27442 0.50900 0.26328 0.51276 0.28104 0.50922 0.27760 0.50884 0.26402 0.51304 0.27586 0.50921 0.27740 0.50803 0.21865 0.51666 0.25300 0.51236 0.21855 0.51573 0.25417 0.51561 0.25283 0.51547 0.25208 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 O N N 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 H H -0.238010 -0.122895 -0.062059 -0.449113 -0.315807 -0.300808 0.193004 -0.681765 -0.683459 -0.484120 0.254118 0.284150 -0.360768 -0.348305 -0.239564 -0.229977 -0.234942 0.221414 0.221601 0.188734 0.231736 0.183318 0.207916 0.227722 0.206195 0.213175 0.227141 0.211096 0.213392 0.273327 0.230341 0.269088 0.230106 0.231569 0.232451 0.00000 -2.33867384e-01 1.05065236e+00 -5.71323584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5944 2.6705 -1.4522 3.0974 -80.5317 -106.4964 -102.8471 2.3847 0.6807 0.0232 16.0934 -9.8713 -6.2220 2.3847 0.6807 0.0232 86.9997 13.9881 -7.7314 27.1252 3.7187 1.3671 9.6337 4.3850 -19.1240 -19.2102 -6010.4650 -993.4761 -750.8275 43.0855 106.2947 13.2443 45.7158 49.2335 52.1061 -1227.3686 -1254.7465 -278.2717 -47.9504 1.9709 -0.2551 0 -727.9843755 9.436E-9 2.782E-5 11.9650321,-7.3390968,-4.6259353,1.7729654,0.5060914,0.0172533 C01 [X(C14H18N2O1)] -0.2338674 1.0506524 -0.5713236 @ -0.000072327 -0.000067886 0.000074515 0.000009185 0.000041342 -0.000004986 0.000011373 0.000027782 -0.000063408 -0.000011812 -0.000073761 -0.000009304 -0.000019507 -0.000016734 0.000033931 -0.000044150 -0.000022905 0.000018431 0.000071111 -0.000015101 0.000039038 0.000000214 -0.000011925 -0.000029499 0.000022390 0.000025020 0.000032164 0.000018150 -0.000054202 0.000015997 0.000002487 0.000136733 -0.000097019 0.000000481 -0.000031395 0.000007230 -0.000005903 -0.000012360 0.000006566 -0.000004983 0.000004238 -0.000009620 0.000009307 0.000001926 -0.000005051 -0.000004722 -0.000010338 -0.000000770 -0.000008875 0.000000953 -0.000009564 -0.000009097 -0.000004339 0.000008091 0.000014195 0.000038557 -0.000007603 0.000007400 -0.000005658 -0.000017570 -0.000005910 0.000002357 -0.000007639 0.000013601 0.000028564 -0.000000285 0.000011424 0.000011598 0.000011272 -0.000001480 0.000010978 0.000004200 0.000000301 -0.000003227 0.000018242 0.000010082 0.000010394 0.000007077 -0.000010879 -0.000001640 -0.000002821 0.000005455 0.000006040 0.000001977 -0.000002241 -0.000003289 -0.000003925 -0.000015028 -0.000000407 0.000010482 0.000004466 -0.000001294 -0.000000694 0.000006593 0.000000685 -0.000006464 0.000001551 -0.000005275 0.000000818 -0.000000667 -0.000000024 -0.000010025 -0.000002184 -0.000005408 -0.000003784 212.16259999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,10,4,12,7,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:35ONN2CCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s4;s5;s6;s7;s1s10;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000014615 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,10,4,12,7,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:35ONN2CCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s4;s5;s6;s7;s1s10;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9514.inp" -scrdir="/scratch/" chk=000014615-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 000014615 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 16 14 14 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 1 1 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 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 2 2 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 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 (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| 0.000130 0.000040 0.106838 0.029175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.7865591687 206 480 206 62 62 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 35 35 35 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 0 212.16259999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,10,4,12,7,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:35ONN2CCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s4;s5;s6;s7;s1s10;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616040 0.000000 1.470294 3.605970 0.000000 3.685195 1.486165 2.480971 0.000000 4.783060 1.491690 3.839867 2.463177 0.000000 5.995938 1.489241 4.887961 2.466477 2.484767 0.000000 2.233553 2.478305 1.356524 1.509664 3.050969 3.784208 0.000000 5.798229 2.528435 5.112407 3.812975 1.539576 3.159857 4.236970 0.000000 6.514744 2.531326 5.539394 3.139299 3.835288 1.540730 4.318859 4.344705 0.000000 2.272661 3.113335 2.322729 2.643801 3.688036 4.426832 1.435990 4.451383 4.697095 0.000000 1.408369 4.365946 2.338306 3.729993 4.685859 5.742545 2.255708 5.434793 6.068876 1.389931 0.000000 2.451596 5.671561 3.708476 5.161108 5.923446 7.034257 3.711380 6.443698 7.256019 2.629811 1.464364 0.000000 3.759942 6.058593 4.840545 5.802193 6.399302 7.314755 4.509257 6.650868 7.350515 3.160194 2.504015 1.422637 0.000000 2.830873 6.831178 4.288898 6.187449 6.948559 8.236201 4.681970 7.531763 8.542483 3.860347 2.507554 1.422765 2.453382 0.000000 4.908317 7.441646 6.122260 7.209852 7.722505 8.686035 5.896275 7.861668 8.678632 4.566715 3.795917 2.456813 1.409103 2.827688 0.000000 4.240502 8.081534 5.697201 7.522586 8.182339 9.473157 6.028960 8.617874 9.706378 5.074940 3.797811 2.455898 2.825434 1.409638 2.446876 0.000000 5.106727 8.353597 6.486917 7.971597 8.528729 9.678933 6.546595 8.770267 9.773616 5.367028 4.305780 2.841423 2.449383 2.450632 1.415558 1.414940 0.000000 4.209702 2.109550 3.103987 1.105359 3.400095 2.564935 2.133009 4.621518 2.685769 3.017718 4.147579 5.516198 6.052770 6.587334 7.445942 7.885516 8.265557 0.000000 3.972498 2.180355 2.550686 1.117302 2.711989 2.896815 2.147223 4.223986 3.790438 3.512527 4.372147 5.835667 6.645417 6.693972 8.038107 8.078273 8.676034 1.785427 0.000000 5.393891 2.164058 4.272755 2.885239 1.119613 2.694926 3.708025 2.192129 4.208789 4.600428 5.528664 6.827088 7.415969 7.755612 8.745578 9.034776 9.482454 3.791595 2.704547 0.000000 3.900830 2.105247 3.094328 2.523299 1.105418 3.401985 2.563025 2.161800 4.627910 3.183413 3.927267 5.138665 5.766021 6.042812 7.061792 7.289012 7.739746 3.593334 2.722582 1.782103 0.000000 6.325772 2.164412 5.049426 2.679121 2.904952 1.120452 4.156111 3.817390 2.190541 5.072200 6.303646 7.679986 8.112352 8.788459 9.507565 10.089268 10.417107 2.746952 2.673860 2.686411 3.774006 0.000000 6.712823 2.101759 5.675247 3.387763 2.555139 1.104191 4.572835 2.698275 2.159688 5.077019 6.383111 7.599530 7.778538 8.824238 9.106249 10.012091 10.144454 3.629916 3.779321 2.714321 3.623349 1.782019 0.000000 5.566574 2.765935 5.120187 3.996951 2.179879 3.559108 4.144212 1.103973 4.442816 3.994462 4.957873 5.801311 5.823424 6.960744 6.977452 7.948991 7.962582 4.721985 4.639619 3.107769 2.512028 4.420096 3.195724 0.000000 6.740563 2.858494 5.957207 4.292146 2.211674 2.938159 4.985008 1.105076 4.050886 5.234399 6.339215 7.367726 7.481941 8.519427 8.693783 9.599034 9.683309 4.936363 4.687865 2.571273 3.103116 3.588520 2.135024 1.787901 0.000000 6.167171 3.475075 5.554025 4.606558 2.182823 4.142735 4.889680 1.105703 5.413671 5.127425 5.919256 6.848354 7.119440 7.804509 8.254354 8.850604 9.058268 5.519679 4.854409 2.521579 2.482222 4.647885 3.638607 1.794695 1.782184 0.000000 6.507846 2.768771 5.741918 3.538885 4.021522 2.182222 4.421714 4.243630 1.103978 4.454104 5.835601 6.871041 6.767630 8.228097 8.032746 9.293450 9.214572 3.161719 4.398570 4.630443 4.747012 3.108054 2.514527 4.078642 3.978221 5.347253 0.000000 6.164619 2.867137 5.182964 2.920812 4.311101 2.212889 4.044546 5.081084 1.105157 4.496205 5.799167 7.006679 7.186867 8.240108 8.520979 9.424076 9.555147 2.122086 3.548677 4.671846 4.928025 2.566979 3.101266 5.142891 4.953612 6.135173 1.788008 0.000000 7.594801 3.476804 6.567028 4.123071 4.631205 2.184642 5.386620 5.010812 1.105794 5.802793 7.174092 8.355093 8.411052 9.646322 9.719024 10.803161 10.842724 3.636307 4.620703 4.838609 5.527872 2.521245 2.478506 5.200967 4.502207 6.040609 1.794565 1.780444 0.000000 3.332306 3.058923 3.354245 3.002964 3.787623 4.203834 2.246343 4.257823 4.255952 1.085908 2.235930 3.097332 3.134714 4.475121 4.507284 5.521451 5.541501 3.208867 4.038310 4.808456 3.530082 5.033905 4.745305 3.621396 4.909428 5.053271 3.786206 4.179567 5.337315 0.000000 4.120462 5.473351 4.926815 5.396534 5.934325 6.618385 4.296624 6.076794 6.541301 2.862887 2.725597 2.185846 1.095625 3.448256 2.172087 3.921051 3.439998 5.574498 6.351188 7.001990 5.466440 7.497732 7.031687 5.185510 6.804301 6.656442 5.865161 6.448414 7.567518 2.476385 0.000000 2.457194 6.888928 3.902316 6.095966 6.932284 8.308208 4.599474 7.676352 8.729239 4.101014 2.718412 2.177264 3.442243 1.094352 3.922011 2.180357 3.445190 6.549877 6.427927 7.614706 5.961194 8.733438 8.946418 7.248346 8.692745 7.891979 8.548274 8.379627 9.829511 4.911893 4.349419 0.000000 5.882712 7.938561 7.011166 7.845875 8.264703 9.091561 6.634653 8.248796 8.971353 5.238393 4.673445 3.447010 2.171385 3.923123 1.095437 3.440926 2.180985 8.023517 8.749327 9.331679 7.701706 9.987417 9.441484 7.283361 9.000513 8.672045 8.219185 8.870741 9.962830 4.970462 2.495381 5.017439 0.000000 4.873706 8.982081 6.343030 8.351749 9.016998 10.395357 6.843657 9.496884 10.680356 6.012675 4.676496 3.446063 3.920863 2.171195 3.440707 1.095431 2.179928 8.738441 8.815239 9.809340 8.069362 10.955090 10.950927 8.878020 10.509027 9.660750 10.313946 10.368089 11.781484 6.540856 5.016482 2.507921 4.348092 0.000000 6.174898 9.412505 7.570650 9.060258 9.568952 10.725333 7.640887 9.740218 10.787184 6.446396 5.401248 3.936893 3.441522 3.442989 2.182005 2.182248 1.095470 9.340259 9.771249 10.532006 8.782269 11.485808 11.163706 8.898262 10.644043 9.995588 10.185861 10.577568 11.844271 6.569623 4.343383 4.351100 2.514135 2.513985 0.000000 C14H18N2O 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 0 212.16259999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,10,4,12,7,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2/rA:35ONN2CCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s2;s3s4;s5;s6;s7;s1s10;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9587235 0.1932952 0.1844447 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= 9591 NPrTT= 48616 LenC2= 8404 LenP2D= 27107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.64D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.706972107952 -727.805463892821 -0.098491784870 -727.900745462953 -0.095281570132 -727.069091231193 0.831654231760 -727.866080603214 -0.796989372020 -727.977883337723 -0.111802734510 -727.983914074298 -0.006030736575 -727.984045358919 -0.000131284621 -727.984231101198 -0.000185742278 -727.984256067900 -0.000024966702 -727.984328905902 -0.000072838002 -727.984327955291 0.000000950611 -727.984329357321 -0.000001402030 -727.984329332607 0.000000024714 -727.984329384439 -0.000000051832 -727.984329387094 -0.000000002655 -727.984329387221 -0.000000000128 -727.984329387232 -0.000000000010 -727.984329387230 0.000000000001 -727.984329387 19 7.242961986277e+02 -3.944715540841e+03 1.366648453657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748275. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 5.35D+02 1.72D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.46D+02 3.61D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 6.37D-01 1.02D-01. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 2.49D-04 1.21D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 3.13D-08 2.35D-05. 4 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 2.64D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 7.80D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.730 15.161 159.689 -13.051 8.932 111.271 438.864 32.826 336.612 -32.229 33.226 170.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2045.800S 2017-04-20T04:28:40.000+02:00 -18.83732 -14.04521 -13.99293 -9.97462 -9.94431 -9.93498 -9.93384 -9.92140 -9.91933 -9.91724 -9.91705 -9.91661 -9.91527 -9.91438 -9.91309 -9.88669 -9.88249 -1.02815 -0.84312 -0.80283 -0.78560 -0.73188 -0.68779 -0.68553 -0.68122 -0.67361 -0.61991 -0.58126 -0.56134 -0.56009 -0.53215 -0.51510 -0.49994 -0.48025 -0.44427 -0.42997 -0.42718 -0.42093 -0.40750 -0.40058 -0.39937 -0.38830 -0.38371 -0.38316 -0.36217 -0.35851 -0.34204 -0.33634 -0.33011 -0.32450 -0.32009 -0.31481 -0.31222 -0.30698 -0.30234 -0.28882 -0.26632 -0.25498 -0.25291 -0.23606 -0.20881 -0.16773 -0.08356 -0.04701 -0.02262 0.01699 0.02248 0.08371 0.08451 0.08654 0.09513 0.09708 0.10595 0.11192 0.11531 0.12350 0.12561 0.12961 0.13449 0.14146 0.14713 0.16058 0.16129 0.16352 0.17107 0.17408 0.18535 0.18723 0.18957 0.19475 0.20268 0.20586 0.20933 0.21313 0.22017 0.22735 0.23763 0.25307 0.25981 0.26837 0.26973 0.27755 0.28240 0.29583 0.29875 0.30426 0.30967 0.31775 0.32220 0.32764 0.34003 0.34272 0.34799 0.35569 0.36593 0.37127 0.37354 0.37635 0.38075 0.39119 0.39482 0.40335 0.41164 0.41770 0.42095 0.42939 0.44148 0.44845 0.45823 0.46358 0.47661 0.48113 0.48537 0.49991 0.51474 0.54290 0.55217 0.56470 0.58612 0.59333 0.59842 0.61037 0.62893 0.63772 0.65691 0.68333 0.70924 0.72787 0.73530 0.75199 0.76935 0.80130 0.84146 0.87297 0.88778 0.88978 0.90883 0.91604 0.92980 0.93803 0.96182 0.97603 0.99280 1.00862 1.02310 1.03617 1.04271 1.05052 1.06807 1.07916 1.08323 1.09587 1.12064 1.13071 1.14479 1.17208 1.18671 1.19622 1.22085 1.25938 1.29114 1.30906 1.35634 1.40766 1.40963 1.45465 1.48961 1.52067 1.74844 22.30130 22.46454 22.49632 22.52176 22.54569 22.56127 22.59304 22.62768 22.64348 22.65589 22.67089 22.68236 22.73966 22.77278 31.49901 31.53333 41.51149 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 O N N 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 H H -0.238004 -0.122971 -0.062043 -0.448980 -0.315814 -0.300797 0.192951 -0.681743 -0.683483 -0.484047 0.254079 0.284260 -0.360747 -0.348374 -0.239549 -0.229930 -0.234956 0.221369 0.221579 0.188745 0.231747 0.183341 0.207917 0.227704 0.206192 0.213165 0.227147 0.211099 0.213392 0.273236 0.230345 0.269087 0.230088 0.231540 0.232452 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 N N C C C C C C C C C C C C C C -0.238004 -0.122971 -0.062043 -0.006032 0.104678 0.090461 0.192951 -0.034681 -0.031844 -0.210810 0.254079 0.284260 -0.130402 -0.079287 -0.009461 0.001610 -0.002504 0.00000 2.30094569e-01 -1.18784148e+00 -1.46705181e-01 2.59730105e+02 1.51608384e+01 1.59689226e+02 -1.30506737e+01 8.93228935e+00 1.11270633e+02 -10.6600 -7.9086 -3.7870 -0.0005 -0.0004 -0.0003 19.1314 28.6298 36.3212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9524 28.4905 36.2272 54.1628 69.6700 79.3036 99.3604 131.2117 189.8488 207.5514 221.9500 236.3750 287.1922 300.8310 330.8956 338.5542 386.0412 399.5981 443.6894 445.9590 482.0292 490.4291 613.4849 616.5875 660.4802 672.6959 695.5934 738.1034 747.8321 775.1756 795.6863 798.1060 829.6479 843.1927 856.0839 905.3691 915.6968 931.4646 969.6556 982.5917 988.2619 989.8806 994.2755 1001.7094 1005.9882 1030.8944 1065.4284 1074.5931 1080.5239 1086.6745 1112.0830 1161.3137 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