Gaussian 09 GINC-KIMIK2031 CBGUSER 000267420 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:9,10,18,19,16,17,7,8,14,15,11,12,13,6,5,1,2,3,4/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:34OO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s1s7;s2s8;s11s12;s13;s5s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6093.inp" -scrdir="/scratch/" chk=000267420.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 16 17 17 18 18 19 11 30 12 5 5 15 7 8 9 10 11 20 21 12 22 23 24 25 26 27 28 29 13 13 14 15 16 17 18 31 19 32 19 33 34 1.3677 0.9898 1.2107 1.2238 1.2213 1.4745 1.5589 1.5428 1.5357 1.5361 1.4922 1.1154 1.1071 1.5149 1.1092 1.1118 1.0969 1.0945 1.0965 1.0971 1.0957 1.0951 1.3563 1.4864 1.4701 1.4106 1.4078 1.41 1.3924 1.0909 1.3899 1.0956 1.4036 1.0913 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 7 7 7 8 8 9 6 6 6 11 11 20 6 6 6 12 12 22 6 6 6 24 24 25 6 6 6 27 27 28 1 1 7 2 2 8 11 11 12 13 13 15 5 5 14 14 14 18 15 15 19 16 16 19 17 17 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 4 15 15 8 9 10 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 13 13 8 13 13 12 14 14 15 16 16 14 17 17 18 31 31 19 32 32 19 33 33 18 34 34 113.3614 123.4664 117.0153 119.5166 108.6685 109.6805 108.8795 110.2323 109.5516 109.801 112.248 108.991 109.4406 108.3007 111.8132 105.8021 113.3742 110.4892 110.6038 109.2915 107.7646 104.9414 111.3193 112.0306 111.9588 107.0265 106.7179 107.4842 111.1989 112.2174 111.8523 106.8746 106.8828 107.5129 117.158 117.1449 125.6928 121.3582 122.9558 115.6844 119.8952 123.2516 116.8334 122.1786 119.3042 118.5162 122.4278 117.0041 120.568 120.694 118.9205 120.3752 119.9634 119.2649 120.7717 120.4133 119.8938 119.6928 119.8357 120.122 120.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 3 3 4 4 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 20 20 21 21 6 6 22 22 23 23 1 1 7 7 2 2 8 8 11 11 12 12 13 13 16 16 13 13 15 15 5 5 14 14 14 14 31 31 15 15 32 32 16 16 33 33 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 15 15 15 15 7 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 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 13 14 17 14 17 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 13 1 13 1 13 2 13 2 13 2 13 12 14 12 14 11 14 11 14 15 16 15 16 5 17 5 17 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 2.8385 -176.4498 -158.8401 21.0617 21.6168 -158.4814 45.3296 -74.6421 170.0886 -75.236 164.7923 49.523 164.5959 44.6241 -70.6452 -56.2573 -179.3312 64.9131 63.9666 -59.1073 -174.8629 -175.1019 61.8242 -53.9314 177.0393 -63.1586 57.6792 57.4269 177.229 -61.9332 -63.3553 56.4467 177.2846 179.0428 -61.3051 59.6267 -62.2432 57.4089 178.3407 58.9492 178.6013 -60.467 159.9911 -20.7887 -79.6365 99.5837 36.5514 -144.2284 -140.2542 40.1939 -16.5232 163.9249 96.9919 -82.56 -177.7478 3.9211 3.0319 -175.2991 168.0552 -13.5089 -12.4008 166.0351 73.5028 -106.8585 -104.8758 74.763 0.5849 -179.3135 -179.0566 1.045 179.9732 -1.1851 -0.3748 178.467 179.1663 -0.853 -0.93 179.0508 -0.4166 179.5166 -179.2414 0.6918 0.1263 -179.6315 -179.8541 0.388 0.5442 -179.6977 -179.3891 0.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9516 LenP2D= 31362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.29D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00293 0.00428 0.00573 0.00753 0.00936 0.01164 0.01514 0.01679 0.01742 0.01793 0.01996 0.02056 0.02089 0.02099 0.02117 0.02134 0.02166 0.02676 0.03289 0.03794 0.04018 0.04612 0.04717 0.05130 0.05383 0.05411 0.05515 0.05560 0.05597 0.06903 0.08922 0.09154 0.09582 0.09718 0.11039 0.13433 0.15581 0.15695 0.15987 0.15997 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16045 0.16280 0.20097 0.21900 0.22420 0.23167 0.24242 0.24584 0.24980 0.25046 0.25824 0.26079 0.26312 0.27292 0.28781 0.28902 0.29781 0.30212 0.32032 0.32357 0.32651 0.32695 0.32859 0.33193 0.33987 0.34014 0.34039 0.34136 0.34213 0.34241 0.34312 0.34667 0.34747 0.34916 0.34997 0.36987 0.37877 0.42294 0.43414 0.44693 0.45955 0.47080 0.49358 0.49994 0.50406 0.54390 0.68945 0.94018 0.98316 RFO step: Lambda=-4.40381094D-07. 1 2 3 0.00145293 0.00000151 0.00000000 0.00000141 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.63412 1.86999 2.39999 2.44228 2.43862 2.80574 2.94082 2.93308 2.93175 2.92462 2.85486 2.10023 2.09956 2.89524 2.08742 2.09883 2.08858 2.09044 2.08755 2.08894 2.09071 2.09163 2.60453 2.80551 2.81756 2.69185 2.68309 2.66998 2.66577 2.06467 2.65945 2.06606 2.67223 2.06945 2.06850 1.95303 2.15441 2.05349 2.07478 1.87515 1.92665 1.90733 1.92728 1.91786 1.90928 1.97606 1.90922 1.91101 1.88240 1.91671 1.86499 1.99606 1.93900 1.90644 1.87928 1.86807 1.86965 1.92493 1.93351 1.95384 1.88180 1.88059 1.88676 1.93079 1.94499 1.93882 1.88237 1.87836 1.88605 2.04155 2.05816 2.18294 2.10163 2.13098 2.04986 2.07131 2.13209 2.07951 2.17631 2.07583 2.03068 2.12724 2.01666 2.13867 2.12665 2.06500 2.09153 2.08661 2.07358 2.12294 2.09980 2.08645 2.09693 2.08327 2.09393 2.10595 -0.01841 -3.12672 -2.63589 0.54284 0.53870 -2.56575 0.82958 -1.27021 2.97465 -1.27291 2.91049 0.87217 2.90971 0.80992 -1.22840 -0.94871 -3.08044 1.14401 1.15338 -0.97835 -3.03709 -3.02209 1.12937 -0.92937 3.10705 -1.09407 1.01335 1.03610 3.11815 -1.05761 -1.07674 1.00532 3.11274 3.13526 -1.05387 1.05029 -1.09445 0.99961 3.10377 1.02409 3.11815 -1.06088 2.75461 -0.42292 -1.41359 1.69206 0.61269 -2.56484 -2.55384 0.62754 -0.38982 2.79155 1.61531 -1.48650 -3.12901 -0.01275 0.04883 -3.11809 3.03638 -0.08066 -0.14571 3.02043 0.91827 -2.19319 -2.24876 0.92296 0.10849 -3.07286 -3.06254 0.03930 3.09799 -0.04524 -0.01595 3.12400 3.06936 -0.06055 -0.03482 3.11846 -0.01148 3.13492 3.13178 -0.00502 0.00550 -3.12725 3.13507 0.00232 0.01697 -3.13353 -3.12945 0.00323 0.00012 0.00002 0.00020 0.00009 0.00021 0.00000 0.00003 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00008 0.00006 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00011 -0.00015 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00002 -0.00004 0.00007 -0.00003 0.00006 -0.00009 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00019 0.00005 0.00012 0.00010 0.00017 0.00017 0.00003 0.00011 0.00003 0.00005 0.00012 -0.00001 -0.00001 0.00003 -0.00008 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00010 -0.00032 -0.00015 -0.00003 -0.00009 0.00000 -0.00001 0.00008 0.00008 -0.00005 -0.00003 0.00000 0.00000 -0.00010 -0.00013 0.00001 0.00011 -0.00006 0.00007 0.00000 0.00007 -0.00002 -0.00005 -0.00005 -0.00012 0.00011 -0.00005 -0.00003 0.00016 0.00000 0.00013 -0.00012 -0.00009 -0.00010 0.00020 -0.00007 -0.00006 -0.00003 0.00005 0.00007 0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00000 0.00013 0.00002 -0.00016 0.00013 -0.00025 0.00014 0.00012 -0.00002 -0.00011 0.00010 -0.00004 -0.00005 -0.00016 0.00006 0.00011 0.00003 -0.00003 0.00000 -0.00011 0.00000 0.00011 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00100 0.00111 -0.00012 -0.00028 0.00020 0.00004 0.00038 0.00057 0.00039 0.00029 0.00048 0.00030 0.00032 0.00051 0.00032 0.00022 0.00024 0.00000 0.00030 0.00032 0.00008 0.00026 0.00028 0.00004 0.00024 0.00022 0.00022 0.00024 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0.00197 0.00178 0.00226 0.00192 0.00000 -0.00014 -0.00009 0.00023 0.00008 0.00013 0.00022 0.00007 0.00012 0.00089 0.00083 0.00083 0.00085 0.00079 0.00078 0.00091 0.00085 0.00084 0.00044 0.00040 0.00041 0.00019 0.00015 0.00016 0.00027 0.00023 0.00024 -0.00226 -0.00230 -0.00294 -0.00298 -0.00235 -0.00239 -0.00141 -0.00203 -0.00135 -0.00198 -0.00114 -0.00176 0.00033 0.00112 0.00037 0.00115 0.00119 0.00044 0.00182 0.00107 -0.00036 0.00046 0.00043 0.00125 -0.00113 -0.00005 -0.00193 -0.00085 -0.00002 -0.00013 0.00072 0.00062 0.00132 0.00113 0.00030 0.00012 -0.00005 0.00001 0.00006 0.00012 0.00041 -0.00007 0.00060 0.00012 -0.00054 -0.00005 -0.00059 -0.00011 2.63449 1.87007 2.40034 2.44246 2.43901 2.80599 2.94087 2.93326 2.93176 2.92475 2.85497 2.10022 2.09941 2.89528 2.08733 2.09882 2.08852 2.09037 2.08749 2.08889 2.09067 2.09158 2.60437 2.80527 2.81767 2.69197 2.68305 2.67000 2.66581 2.06469 2.65954 2.06602 2.67213 2.06945 2.06850 1.95276 2.15454 2.05306 2.07507 1.87503 1.92683 1.90726 1.92741 1.91775 1.90926 1.97550 1.90892 1.91120 1.88247 1.91701 1.86532 1.99601 1.93899 1.90620 1.87942 1.86815 1.86974 1.92483 1.93346 1.95387 1.88184 1.88068 1.88676 1.93072 1.94502 1.93885 1.88235 1.87840 1.88602 2.04197 2.05810 2.18257 2.10142 2.13106 2.05001 2.07167 2.13167 2.07959 2.17643 2.07579 2.03058 2.12724 2.01652 2.13884 2.12668 2.06514 2.09137 2.08644 2.07361 2.12307 2.09983 2.08643 2.09692 2.08335 2.09393 2.10587 -0.01450 -3.12276 -2.63558 0.54215 0.53953 -2.56593 0.83159 -1.26772 2.97681 -1.27108 2.91279 0.87413 2.91149 0.81218 -1.22647 -0.94871 -3.08058 1.14391 1.15360 -0.97827 -3.03696 -3.02187 1.12944 -0.92925 3.10794 -1.09324 1.01418 1.03694 3.11895 -1.05682 -1.07583 1.00617 3.11358 3.13570 -1.05347 1.05070 -1.09426 0.99976 3.10393 1.02436 3.11838 -1.06063 2.75234 -0.42523 -1.41654 1.68908 0.61034 -2.56723 -2.55525 0.62550 -0.39118 2.78958 1.61417 -1.48826 -3.12868 -0.01163 0.04919 -3.11694 3.03757 -0.08022 -0.14389 3.02150 0.91791 -2.19273 -2.24833 0.92421 0.10736 -3.07291 -3.06446 0.03845 3.09797 -0.04537 -0.01523 3.12462 3.07068 -0.05942 -0.03451 3.11857 -0.01152 3.13492 3.13184 -0.00490 0.00591 -3.12732 3.13567 0.00244 0.01643 -3.13358 -3.13005 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000034 0.006642 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.489799e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 16 17 17 18 18 19 11 30 12 5 5 15 7 8 9 10 11 20 21 12 22 23 24 25 26 27 28 29 13 13 14 15 16 17 18 31 19 32 19 33 34 1.3939 0.9896 1.27 1.2924 1.2905 1.4847 1.5562 1.5521 1.5514 1.5476 1.5107 1.1114 1.111 1.5321 1.1046 1.1107 1.1052 1.1062 1.1047 1.1054 1.1064 1.1068 1.3783 1.4846 1.491 1.4245 1.4198 1.4129 1.4107 1.0926 1.4073 1.0933 1.4141 1.0951 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 3 3 4 7 7 7 8 8 9 6 6 6 11 11 20 6 6 6 12 12 22 6 6 6 24 24 25 6 6 6 27 27 28 1 1 7 2 2 8 11 11 12 13 13 15 5 5 14 14 14 18 15 15 19 16 16 19 17 17 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 4 15 15 8 9 10 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 13 13 8 13 13 12 14 14 15 16 16 14 17 17 18 31 31 19 32 32 19 33 33 18 34 34 111.9005 123.4385 117.6562 118.8763 107.4382 110.389 109.2818 110.425 109.8853 109.3938 113.2199 109.3904 109.4926 107.8534 109.8192 106.8558 114.3657 111.0967 109.2307 107.6748 107.0326 107.1231 110.2903 110.7818 111.9469 107.8194 107.7498 108.1033 110.6259 111.4396 111.086 107.8516 107.622 108.0629 116.9721 117.924 125.0734 120.4147 122.0962 117.4482 118.6774 122.1597 119.1473 124.6933 118.9361 116.3497 121.8817 115.5458 122.5366 121.8482 118.3158 119.836 119.554 118.8072 121.6353 120.3096 119.5448 120.145 119.3624 119.9736 120.662 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 30 30 3 3 4 4 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 20 20 21 21 6 6 22 22 23 23 1 1 7 7 2 2 8 8 11 11 12 12 13 13 16 16 13 13 15 15 5 5 14 14 14 14 31 31 15 15 32 32 16 16 33 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 15 15 15 15 7 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 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 13 14 17 14 17 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 13 1 13 1 13 2 13 2 13 2 13 12 14 12 14 11 14 11 14 15 16 15 16 5 17 5 17 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -1.0549 -179.1477 -151.0256 31.1025 30.865 -147.0068 47.5313 -72.7778 170.4351 -72.9322 166.7587 49.9715 166.7143 46.4052 -70.3819 -54.3572 -176.4962 65.5467 66.0835 -56.0555 -174.0125 -173.1527 64.7083 -53.2488 178.0211 -62.6859 58.0606 59.3641 178.6571 -60.5964 -61.6926 57.6004 178.3469 179.6372 -60.3823 60.1772 -62.7073 57.2732 177.8327 58.6762 178.6567 -60.7837 157.8273 -24.2318 -80.9929 96.948 35.1045 -146.9546 -146.3243 35.9551 -22.3353 159.9442 92.5504 -85.1702 -179.2793 -0.7303 2.7976 -178.6534 173.9719 -4.6217 -8.3485 173.0579 52.6129 -125.6605 -128.8447 52.8819 6.2158 -176.0618 -175.4705 2.2519 177.5016 -2.5921 -0.9142 178.9921 175.8616 -3.4691 -1.9948 178.6744 -0.6575 179.6174 179.4377 -0.2874 0.3151 -179.1783 179.6264 0.133 0.9721 -179.5381 -179.3045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:9,10,18,19,16,17,7,8,14,15,11,12,13,6,5,1,2,3,4/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:34OO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s1s7;s2s8;s11s12;s13;s5s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688412 0.000000 4.157117 5.550289 0.000000 3.409343 3.954793 2.153536 0.000000 3.414933 4.356376 1.223777 1.221333 0.000000 3.766776 3.595398 6.436198 4.498948 5.331761 0.000000 2.441378 4.169504 5.472963 3.792284 4.500003 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4.699343 5.870795 5.103737 7.099286 6.462473 7.354316 3.854880 4.346384 0.000000 4.522137 2.946636 6.213259 4.057168 5.034044 2.185914 2.774872 1.110655 3.506361 2.714088 3.210645 2.139563 3.014691 4.316332 5.153829 5.169460 6.492480 6.492707 7.071587 2.659624 3.819411 1.782176 0.000000 5.290158 4.130687 8.274361 6.704874 7.169038 2.194909 3.515655 2.790313 1.105228 2.786766 4.144506 3.512643 4.200991 5.436079 6.730625 5.623100 7.901876 6.973005 8.009019 4.351928 3.750794 2.561151 3.775983 0.000000 4.449006 5.088438 7.786569 6.504239 6.864393 2.201917 2.827287 3.517280 1.106214 2.761092 3.636757 4.143904 4.234609 5.475276 6.590415 5.875412 7.782800 7.186318 8.046368 3.763469 2.530338 3.796424 4.357476 1.787044 0.000000 3.833831 3.601578 6.883339 5.643790 5.850826 2.215465 2.806895 2.825226 1.104684 3.508947 2.874413 2.828893 2.947407 4.007636 5.280021 4.189248 6.378575 5.503635 6.475467 3.866941 3.009533 3.132441 3.861204 1.785016 1.789825 0.000000 5.931604 5.076574 8.608781 6.692056 7.539558 2.196005 3.503483 2.809268 2.766037 1.105417 4.728396 4.274536 5.060303 6.525812 7.573809 7.143819 8.924114 8.554111 9.360726 3.702850 3.847397 2.656337 3.077889 2.565292 3.085393 3.798072 0.000000 5.200281 5.191899 7.518808 5.563284 6.554532 2.207019 2.793530 2.777748 3.507449 1.106356 4.122825 4.186474 4.674040 6.141809 6.915293 7.070835 8.322400 8.447321 9.007057 2.458104 3.265922 3.180131 2.488099 3.799467 3.794099 4.383327 1.787677 0.000000 5.155572 5.850006 8.082150 6.432743 7.192864 2.202919 2.786697 3.511271 2.790922 1.106842 4.252439 4.773601 5.047669 6.513110 7.396513 7.304811 8.764851 8.686491 9.343298 2.953910 2.663098 3.853832 3.737779 3.163383 2.563350 3.805373 1.785456 1.791228 0.000000 0.989557 5.586401 3.970508 3.630724 3.584107 3.959422 2.485473 4.693190 4.420627 4.933995 1.987766 4.449818 3.219099 3.811138 3.935724 4.909858 5.047811 5.851704 5.911350 2.794034 2.262006 5.727446 4.907577 5.512674 4.400611 4.183797 5.938944 5.110563 4.889498 0.000000 4.377603 2.576191 5.737928 5.002613 4.695162 4.844301 4.920372 4.262341 4.547378 6.356309 3.800605 2.867315 2.681967 2.163621 3.408253 1.092574 3.908713 2.171934 3.438040 5.688290 5.527665 4.573785 5.006586 4.896320 5.359843 3.587913 6.654106 6.846241 6.971442 5.280525 0.000000 4.702489 6.013293 2.432893 3.802645 2.608954 7.628652 6.696230 7.160260 8.072125 8.977300 5.250671 5.867716 4.743422 3.461490 2.163402 3.908936 1.093313 3.439587 2.188597 6.845724 7.222880 7.988099 7.213642 8.852326 8.637036 7.328273 9.722193 8.970451 9.469071 5.473334 5.001498 0.000000 5.837851 4.671649 6.062864 6.115090 5.372735 7.251861 7.077268 6.638177 6.970046 8.781798 5.727327 5.146434 4.678027 3.456812 3.892580 2.170885 3.430488 1.095104 2.180420 7.754249 7.613761 6.977661 7.235265 7.350583 7.682431 5.950222 9.133416 9.200708 9.364288 6.772018 2.494249 4.353252 0.000000 5.975053 6.077168 4.826710 5.685587 4.621999 8.388901 7.793343 7.813870 8.438200 9.886185 6.293237 6.319122 5.457039 3.968184 3.430529 3.444998 2.172081 2.185522 1.094602 8.231085 8.311669 8.404171 8.143097 9.036993 9.073221 7.491820 10.446312 10.099742 10.427338 6.859275 4.345997 2.527701 2.522257 0.000000 0.6684897 0.2759863 0.2293984 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9474 LenP2D= 31108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.385345827496 -896.455825693777 -0.070479866281 -894.248446739308 2.207378954469 -896.655865276311 -2.407418537003 -896.499736369896 0.156128906415 -896.832795956640 -0.333059586745 -896.884788198171 -0.051992241531 -896.896075615307 -0.011287417136 -896.897629973591 -0.001554358284 -896.897794370460 -0.000164396868 -896.897797984222 -0.000003613763 -896.897674438530 0.000123545692 -896.897667762310 0.000006676220 -896.897675272427 -0.000007510116 -896.897675509882 -0.000000237455 -896.897675652492 -0.000000142610 -896.897675684465 -0.000000031973 -896.897675688996 -0.000000004531 -896.897675689148 -0.000000000152 -896.897675689190 -0.000000000042 -896.897675689179 0.000000000011 -896.897675689 21 8.938354607823e+02 -5.057834761865e+03 1.785774732892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16113718e+00 9.89616839e-01 1.43025806e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 0.014615223 -0.002426265 0.023511826 0.036935775 0.030030521 -0.069849405 0.067424537 -0.053439638 0.039360546 -0.086955463 -0.026789526 -0.029389239 0.017465597 0.063218013 -0.007331076 -0.001814365 -0.005594018 0.004990816 -0.009136552 -0.007675614 -0.005995934 -0.009170460 -0.007207371 -0.005291112 0.000633963 0.005039252 -0.002523817 -0.002795044 0.000298589 -0.002041655 -0.007954226 0.002293117 -0.001001652 -0.031717341 -0.025582650 0.062672915 -0.006631256 0.000310826 -0.015482952 -0.003573018 -0.001829744 0.003710909 0.010001054 0.015801289 -0.001952104 -0.006406166 0.000473024 -0.001954052 0.003444193 -0.016419015 0.002834918 0.007428717 0.010911061 -0.001919153 0.007569193 0.005942434 -0.000955274 0.000984447 0.001602334 -0.001167244 0.000695394 0.002820157 0.001590304 0.002277970 0.002542829 0.001966353 0.000987468 0.000323868 0.003711704 -0.002948074 0.000134724 -0.005265413 -0.004178664 0.000082989 0.006724528 0.005201510 0.002304074 0.000581311 -0.002439130 0.002645911 -0.004908014 0.002664552 -0.006756105 -0.000084682 -0.003167434 0.002158803 0.007013762 -0.000500310 0.000633036 -0.001532819 -0.001805847 0.000887692 0.000615877 -0.001667822 0.000242601 -0.000035235 0.000728734 0.002753561 -0.000425979 0.003802845 0.000269240 -0.000178959 0.086955463 0.019329057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.920221353890 -896.920283310402 -0.000061956513 -896.920272121389 0.000011189014 -896.920283673190 -0.000011551801 -896.920284068132 -0.000000394943 -896.920284208750 -0.000000140617 -896.920284222176 -0.000000013426 -896.920284224033 -0.000000001856 -896.920284224112 -0.000000000079 -896.920284224114 -0.000000000003 -896.920284224 10 8.926915086777e+02 -5.017668614101e+03 1.766434162011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.824852 -18.792255 -18.791998 -18.743935 -14.202357 -10.000357 -9.985635 -9.967831 -9.944598 -9.941321 -9.935241 -9.927206 -9.925149 -9.923672 -9.923228 -9.919423 -9.907514 -9.900480 -9.897209 -1.101054 -1.005568 -0.944456 -0.939302 -0.810673 -0.788895 -0.739825 -0.729802 -0.694925 -0.673810 -0.647081 -0.633497 -0.628005 -0.584780 -0.566786 -0.535799 -0.519562 -0.493735 -0.481925 -0.465296 -0.464750 -0.445131 -0.443344 -0.439624 -0.429138 -0.414525 -0.407924 -0.404084 -0.400120 -0.382145 -0.367623 -0.360494 -0.355797 -0.351766 -0.345105 -0.341332 -0.335053 -0.332317 -0.325001 -0.318333 -0.304485 -0.297193 -0.294893 -0.261408 -0.257861 -0.252540 -0.241917 -0.225576 -0.209332 -0.195800 -0.127609 -0.085135 -0.055526 -0.042770 0.007192 0.015682 0.054488 0.064417 0.083987 0.088571 0.096965 0.107367 0.115532 0.119908 0.121505 0.126936 0.132253 0.138712 0.139593 0.141629 0.145405 0.152798 0.156284 0.161409 0.176317 0.186066 0.193849 0.202519 0.203856 0.208943 0.216744 0.221708 0.228659 0.239843 0.245808 0.253653 0.255605 0.270300 0.273835 0.277924 0.287389 0.294316 0.305908 0.313865 0.327307 0.329803 0.333353 0.342639 0.346870 0.351807 0.356290 0.367263 0.373308 0.376639 0.381084 0.391444 0.396809 0.402865 0.415133 0.420681 0.425705 0.439855 0.443607 0.454446 0.467334 0.471695 0.479364 0.488184 0.499650 0.519559 0.521891 0.524787 0.536204 0.547976 0.552831 0.564229 0.580294 0.598077 0.609795 0.616348 0.626724 0.637682 0.651164 0.653534 0.670914 0.680941 0.707144 0.733301 0.767025 0.776585 0.784271 0.813986 0.820010 0.827890 0.852096 0.863626 0.876046 0.884175 0.908661 0.931322 0.942293 0.948761 0.956212 0.961231 0.983671 0.989539 1.007000 1.044408 1.068819 1.074642 1.087861 1.109914 1.120118 1.132244 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5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85942 0.94827 0.90538 1.19240 1.26257 1.00256 0.39653 0.48794 0.22268 1.13253 0.85914 0.97529 0.87062 1.28020 0.98337 1.10251 0.39630 0.33838 0.27374 1.13276 0.85883 0.99067 0.93127 1.06690 1.26320 0.95603 0.32555 0.40518 0.27858 1.13275 0.85882 0.98954 0.93569 0.96058 1.21744 1.11040 0.25824 0.38377 0.36304 1.15968 0.83046 0.89284 0.66677 0.94947 1.00087 0.95193 0.15742 0.19292 0.18781 1.17440 0.81406 0.72584 0.48512 0.85781 0.86065 0.83941 -0.00520 -0.06207 0.00088 1.17426 0.81409 0.72089 0.68321 0.85495 0.92119 0.90793 0.06723 0.23549 0.19196 1.17427 0.81406 0.72251 0.67652 0.86619 0.92305 0.89213 0.10352 0.25189 0.12231 1.17425 0.81427 0.72241 0.71700 0.92705 0.86268 0.91793 0.22915 0.13545 0.22517 1.17426 0.81425 0.72399 0.71733 0.87356 0.90921 0.92102 0.15515 0.21581 0.23127 1.17454 0.81371 0.77484 0.38885 0.88594 0.77697 0.82034 0.02731 0.15475 0.00776 1.17462 0.81373 0.78636 0.37289 0.89894 0.70863 0.85449 0.08189 0.14935 0.10321 1.17423 0.81382 0.73687 0.48379 0.88353 0.86017 0.89803 -0.08161 0.25302 -0.03594 1.17434 0.81380 0.75326 0.44338 0.90147 0.90009 0.79582 -0.16304 -0.08740 0.14767 1.17438 0.81378 0.76162 0.42620 0.94407 0.77586 0.84981 -0.13259 -0.01315 0.17173 1.17440 0.81396 0.75695 0.56148 0.93610 0.89651 0.77409 0.09210 0.13360 0.20463 1.17438 0.81400 0.75462 0.56676 0.91544 0.91961 0.78079 0.11394 0.11344 0.20979 1.17443 0.81410 0.75790 0.53660 0.91528 0.91356 0.77097 -0.00234 0.14516 0.21712 1.17440 0.81414 0.75482 0.54244 0.94172 0.88673 0.78018 0.12216 0.00976 0.19482 0.50512 0.23077 0.50953 0.27402 0.50849 0.24779 0.50630 0.24772 0.51021 0.26610 0.51112 0.28132 0.51102 0.25426 0.50998 0.26264 0.51066 0.27277 0.51028 0.27617 0.47949 0.14708 0.51329 0.22384 0.50825 0.21806 0.51484 0.24994 0.51448 0.24655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.410050 -0.212090 -0.208961 -0.210267 0.009817 0.309111 -0.571201 -0.546445 -0.725354 -0.735849 0.174989 0.055906 0.014105 0.320613 0.228298 -0.343820 -0.362759 -0.242772 -0.221177 0.264106 0.216445 0.243716 0.245983 0.223688 0.207567 0.234724 0.227379 0.216572 0.213551 0.373434 0.262865 0.273690 0.235223 0.238962 0.00000 -1.40185990e+00 9.60073612e-01 1.20831136e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5632 2.4403 3.0712 5.2994 -90.2303 -115.6400 -115.7741 10.7983 -9.4093 2.2001 16.9845 -8.4252 -8.5593 10.7983 -9.4093 2.2001 60.9268 18.4918 30.5700 8.0451 17.0304 -17.1489 -15.3620 -19.0004 -24.3978 6.3657 -4176.7934 -1200.3821 -883.1810 65.2821 -85.8786 82.1614 210.9760 -152.0325 223.5577 -929.8468 -913.0797 -364.6514 69.5629 -76.3392 24.2995 0 -896.9202842 5.547E-9 5.319E-5 12.6275605,-6.2639469,-6.3636135,8.0282921,-6.9956058,1.6356882 C01 [X(C14H15N1O4)] -1.4018599 0.9600736 1.2083114 @ 0.000089846 0.000084104 0.000082634 0.000034704 0.000071458 -0.000193991 0.000127510 0.000040622 0.000046166 -0.000152218 -0.000087376 -0.000121688 -0.000003266 0.000059929 0.000081942 0.000040111 0.000058718 0.000011824 -0.000018261 -0.000013736 0.000094526 0.000038101 0.000007314 -0.000062169 -0.000002119 0.000001743 0.000007565 -0.000024270 -0.000014140 0.000012215 0.000002829 -0.000000220 -0.000080149 0.000017328 -0.000108976 0.000184108 -0.000205541 0.000027917 -0.000017536 0.000058582 -0.000008946 -0.000023230 0.000055204 -0.000028717 -0.000016005 -0.000063165 0.000009722 0.000032355 0.000024562 -0.000031837 0.000019622 0.000038238 -0.000000899 -0.000007825 -0.000034664 0.000013251 -0.000025817 -0.000010587 0.000000868 -0.000032586 -0.000000760 -0.000024072 -0.000033859 -0.000025720 -0.000009976 0.000024716 -0.000023269 0.000009018 -0.000004766 0.000001731 -0.000007893 0.000016346 0.000014866 0.000002194 -0.000008845 -0.000014252 -0.000001131 0.000005420 0.000005487 -0.000005558 0.000011974 -0.000007824 0.000009598 0.000007852 0.000002064 -0.000006862 -0.000006514 0.000001296 -0.000060213 0.000003648 0.000024349 0.000009659 0.000001619 0.000004945 -0.000005206 -0.000008093 0.000002872 0.000004442 0.000007809 0.000001291 0.000005202 -0.000009269 246.15409999999986 AuxInfo=1/0/N:9,10,18,19,16,17,7,8,14,15,11,12,13,6,5,1,2,3,4/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:34OO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s1s7;s2s8;s11s12;s13;s5s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000267420 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:9,10,18,19,16,17,7,8,14,15,11,12,13,6,5,1,2,3,4/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:34OO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s1s7;s2s8;s11s12;s13;s5s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6564.inp" -scrdir="/scratch/" chk=000267420-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 000267420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000266 0.000074 0.050706 0.015447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.966037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.6226326384 220 516 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:9,10,18,19,16,17,7,8,14,15,11,12,13,6,5,1,2,3,4/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:34OO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s1s7;s2s8;s11s12;s13;s5s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783651 0.000000 3.473536 6.081922 0.000000 3.042191 4.433544 2.274559 0.000000 2.880158 4.802948 1.292397 1.290460 0.000000 3.804937 3.701671 6.597876 4.868949 5.534506 0.000000 2.476997 4.227415 5.371691 3.887808 4.468915 1.556216 0.000000 4.254060 2.435240 6.384238 4.416215 5.174181 1.552119 2.505709 0.000000 4.245635 4.019207 7.360381 5.910850 6.320813 1.551414 2.551657 2.548850 0.000000 5.003240 4.939687 7.705209 5.866325 6.705248 1.547640 2.531327 2.537395 2.529158 0.000000 1.393917 3.628268 4.197738 2.970104 3.233474 2.560844 1.510725 2.862273 3.178961 3.885904 0.000000 3.734716 1.270020 5.493638 3.749632 4.229988 2.592009 2.960176 1.532093 3.137725 3.930216 2.463227 0.000000 2.375284 2.412612 4.245583 2.872206 3.060468 2.979960 2.564141 2.578425 3.473244 4.437038 1.378258 1.484610 0.000000 2.824862 2.896052 3.639313 2.928251 2.543154 4.455105 3.934939 3.945660 4.753380 5.927338 2.512024 2.565802 1.490986 0.000000 3.013642 4.088657 2.378248 2.391705 1.484733 5.484777 4.662961 5.020195 5.962836 6.860875 3.207364 3.756022 2.582611 1.424468 0.000000 3.945838 2.970901 4.772350 4.298204 3.803338 5.179230 4.948664 4.600022 5.114790 6.705559 3.615669 3.113954 2.507479 1.419828 2.416688 0.000000 4.171088 5.053862 2.773733 3.563928 2.451521 6.827970 6.029101 6.325112 7.169770 8.240728 4.543270 4.959041 3.877424 2.488033 1.412894 2.816150 0.000000 4.897053 4.174639 4.991488 5.045004 4.278205 6.579458 6.253682 5.984145 6.476005 8.107056 4.841465 4.475441 3.819597 2.473788 2.797602 1.410663 2.435523 0.000000 4.991773 5.089607 4.169620 4.757143 3.756629 7.300113 6.716618 6.734913 7.392629 8.793351 5.222999 5.251906 4.362654 2.873585 2.436874 2.450108 1.407323 1.414081 0.000000 2.901647 4.686745 5.223548 3.571675 4.390135 2.192131 1.111391 2.843626 3.501636 2.656378 2.132367 3.447206 3.109329 4.416985 4.908005 5.594990 6.305385 6.855067 7.162605 0.000000 2.619127 5.180251 5.827222 4.668744 5.095816 2.193196 1.111038 3.474257 2.709394 2.854375 2.157517 3.933692 3.394210 4.631694 5.298661 5.572680 6.594385 6.821803 7.266919 1.784851 0.000000 5.280756 2.544999 7.393832 5.410540 6.152526 2.205330 3.486874 1.104613 2.776378 2.833693 3.888583 2.143626 3.458347 4.699343 5.870795 5.103738 7.099286 6.462473 7.354316 3.854880 4.346384 0.000000 4.522138 2.946636 6.213259 4.057168 5.034045 2.185914 2.774873 1.110655 3.506361 2.714088 3.210645 2.139563 3.014691 4.316332 5.153829 5.169460 6.492480 6.492707 7.071588 2.659624 3.819411 1.782176 0.000000 5.290158 4.130687 8.274361 6.704874 7.169039 2.194909 3.515656 2.790313 1.105229 2.786766 4.144506 3.512643 4.200991 5.436078 6.730624 5.623101 7.901876 6.973005 8.009018 4.351928 3.750794 2.561150 3.775982 0.000000 4.449006 5.088437 7.786569 6.504239 6.864393 2.201917 2.827287 3.517279 1.106214 2.761092 3.636757 4.143904 4.234608 5.475274 6.590414 5.875411 7.782799 7.186317 8.046367 3.763468 2.530337 3.796423 4.357476 1.787044 0.000000 3.833832 3.601579 6.883339 5.643790 5.850826 2.215465 2.806895 2.825226 1.104684 3.508947 2.874413 2.828893 2.947406 4.007636 5.280021 4.189248 6.378575 5.503635 6.475467 3.866941 3.009533 3.132441 3.861205 1.785017 1.789825 0.000000 5.931604 5.076573 8.608780 6.692056 7.539558 2.196005 3.503482 2.809267 2.766037 1.105417 4.728395 4.274536 5.060302 6.525811 7.573809 7.143819 8.924113 8.554111 9.360725 3.702850 3.847396 2.656337 3.077889 2.565292 3.085393 3.798071 0.000000 5.200281 5.191899 7.518809 5.563284 6.554533 2.207019 2.793530 2.777748 3.507449 1.106356 4.122825 4.186474 4.674040 6.141808 6.915293 7.070835 8.322400 8.447321 9.007057 2.458105 3.265922 3.180130 2.488099 3.799466 3.794099 4.383327 1.787677 0.000000 5.155572 5.850006 8.082150 6.432743 7.192865 2.202918 2.786696 3.511271 2.790921 1.106842 4.252439 4.773601 5.047669 6.513109 7.396513 7.304811 8.764851 8.686491 9.343297 2.953910 2.663098 3.853832 3.737779 3.163382 2.563350 3.805373 1.785456 1.791229 0.000000 0.989556 5.586401 3.970507 3.630724 3.584107 3.959423 2.485473 4.693190 4.420626 4.933995 1.987766 4.449818 3.219100 3.811137 3.935724 4.909859 5.047811 5.851704 5.911350 2.794033 2.262006 5.727446 4.907577 5.512675 4.400610 4.183797 5.938944 5.110563 4.889498 0.000000 4.377604 2.576191 5.737928 5.002613 4.695163 4.844301 4.920373 4.262341 4.547378 6.356309 3.800605 2.867315 2.681967 2.163621 3.408253 1.092574 3.908713 2.171934 3.438039 5.688290 5.527666 4.573785 5.006586 4.896321 5.359843 3.587913 6.654105 6.846241 6.971442 5.280526 0.000000 4.702488 6.013293 2.432892 3.802645 2.608954 7.628652 6.696229 7.160259 8.072124 8.977300 5.250671 5.867716 4.743422 3.461490 2.163402 3.908935 1.093313 3.439587 2.188598 6.845723 7.222879 7.988099 7.213641 8.852326 8.637035 7.328272 9.722192 8.970451 9.469071 5.473334 5.001498 0.000000 5.837851 4.671649 6.062863 6.115090 5.372735 7.251861 7.077268 6.638177 6.970045 8.781798 5.727327 5.146434 4.678027 3.456812 3.892579 2.170884 3.430488 1.095104 2.180419 7.754248 7.613761 6.977662 7.235265 7.350583 7.682431 5.950222 9.133416 9.200708 9.364288 6.772018 2.494249 4.353251 0.000000 5.975053 6.077169 4.826710 5.685587 4.622000 8.388902 7.793344 7.813871 8.438200 9.886186 6.293237 6.319122 5.457040 3.968184 3.430529 3.444998 2.172082 2.185523 1.094602 8.231085 8.311669 8.404172 8.143097 9.036993 9.073221 7.491820 10.446312 10.099743 10.427338 6.859275 4.345997 2.527701 2.522257 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:9,10,18,19,16,17,7,8,14,15,11,12,13,6,5,1,2,3,4/E:(1,2)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:34OO1O1O1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s1s7;s2s8;s11s12;s13;s5s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6684896 0.2759863 0.2293984 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9474 LenP2D= 31108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.394927620613 -896.455238152226 -0.060310531613 -894.282467451062 2.172770701164 -896.641011885237 -2.358544434175 -896.392439553550 0.248572331688 -896.867609881051 -0.475170327501 -896.903244386474 -0.035634505423 -896.918399251180 -0.015154864706 -896.920026249827 -0.001626998647 -896.920199393169 -0.000173143342 -896.920210848341 -0.000011455172 -896.920211585239 -0.000000736897 -896.920250992175 -0.000039406937 -896.920214981672 0.000036010504 -896.920252876698 -0.000037895027 -896.920254661092 -0.000001784394 -896.920254796220 -0.000000135128 -896.920254919210 -0.000000122989 -896.920254930686 -0.000000011476 -896.920254931182 -0.000000000497 -896.920254931300 -0.000000000117 -896.920254931290 0.000000000009 -896.920254931 22 8.926915794884e+02 -5.017668460230e+03 1.766433993172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.53D+02 1.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.42D+02 9.21D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.19D+00 1.12D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.76D-04 2.48D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.41D-07 5.59D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.69D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.81D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.220 -13.310 184.824 11.446 3.247 118.477 393.280 -14.666 437.587 48.630 43.916 244.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2645.200S Fri Mar 2 15:33:16 2018 -18.82486 -18.79225 -18.79199 -18.74395 -14.20235 -10.00037 -9.98565 -9.96782 -9.94459 -9.94132 -9.93524 -9.92720 -9.92517 -9.92367 -9.92322 -9.91941 -9.90751 -9.90049 -9.89721 -1.10105 -1.00557 -0.94445 -0.93931 -0.81067 -0.78890 -0.73983 -0.72980 -0.69492 -0.67382 -0.64708 -0.63350 -0.62800 -0.58479 -0.56678 -0.53580 -0.51956 -0.49373 -0.48193 -0.46529 -0.46475 -0.44513 -0.44334 -0.43963 -0.42914 -0.41452 -0.40793 -0.40408 -0.40012 -0.38215 -0.36763 -0.36049 -0.35580 -0.35177 -0.34511 -0.34133 -0.33505 -0.33232 -0.32500 -0.31834 -0.30449 -0.29720 -0.29490 -0.26140 -0.25786 -0.25254 -0.24192 -0.22557 -0.20934 -0.19581 -0.12761 -0.08514 -0.05552 -0.04277 0.00719 0.01568 0.05449 0.06442 0.08399 0.08857 0.09696 0.10737 0.11553 0.11989 0.12150 0.12693 0.13224 0.13872 0.13958 0.14163 0.14540 0.15279 0.15628 0.16140 0.17631 0.18605 0.19385 0.20252 0.20386 0.20894 0.21671 0.22170 0.22865 0.23985 0.24579 0.25365 0.25560 0.27036 0.27383 0.27793 0.28737 0.29431 0.30588 0.31384 0.32732 0.32981 0.33335 0.34264 0.34685 0.35180 0.35632 0.36724 0.37332 0.37664 0.38107 0.39144 0.39680 0.40289 0.41513 0.42069 0.42569 0.43987 0.44359 0.45445 0.46733 0.47172 0.47938 0.48820 0.49962 0.51954 0.52184 0.52480 0.53619 0.54797 0.55283 0.56423 0.58030 0.59807 0.60979 0.61636 0.62671 0.63760 0.65117 0.65355 0.67088 0.68095 0.70713 0.73331 0.76703 0.77660 0.78425 0.81399 0.82003 0.82788 0.85210 0.86363 0.87605 0.88418 0.90866 0.93132 0.94228 0.94877 0.95621 0.96123 0.98367 0.98954 1.00699 1.04440 1.06882 1.07465 1.08786 1.10991 1.12011 1.13225 1.13998 1.15881 1.16017 1.17303 1.19484 1.20796 1.25226 1.26198 1.27126 1.29781 1.34902 1.40531 1.43333 1.47258 1.62660 1.68592 1.73069 1.77076 22.28433 22.45993 22.53038 22.56009 22.56844 22.57816 22.63141 22.64099 22.64751 22.65880 22.66507 22.69037 22.74507 22.76700 31.35251 41.47622 41.49998 41.55328 41.57382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.410026 -0.212060 -0.208975 -0.210267 0.009787 0.309307 -0.571257 -0.546711 -0.725405 -0.735743 0.175063 0.056037 0.013948 0.320653 0.228319 -0.343736 -0.362739 -0.242812 -0.221211 0.264088 0.216459 0.243715 0.245990 0.223683 0.207581 0.234720 0.227377 0.216562 0.213534 0.373437 0.262823 0.273646 0.235247 0.238964 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 O O O O N C C C C C C C C C C C C C C -0.036589 -0.212060 -0.208975 -0.210267 0.009787 0.309307 -0.090710 -0.057006 -0.059421 -0.078269 0.175063 0.056037 0.013948 0.320653 0.228319 -0.080912 -0.089093 -0.007565 0.017752 0.00000 1.34658715e+00 -2.23451284e-02 -1.59159886e+00 2.19219608e+02 -1.33101043e+01 1.84823699e+02 1.14458157e+01 3.24714298e+00 1.18476637e+02 -14.3626 -9.1229 -5.3558 -0.0008 -0.0007 -0.0006 38.5595 40.2721 61.4585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1351 40.1515 61.4559 79.3227 88.5103 128.5330 138.8750 145.6055 191.6192 208.4213 223.2832 253.5747 264.6004 267.1587 320.5264 338.8345 342.7913 367.9565 383.0936 394.1141 419.9674 429.6738 448.2475 486.0703 512.2518 546.2166 552.6227 567.0404 605.2626 639.6449 658.3727 680.7417 703.9035 746.8672 778.6780 790.2293 797.8514 877.4123 885.2327 916.5044 924.7577 928.9083 938.2700 960.9058 987.3730 992.3895 996.9013 1011.0267 1040.0096 1070.1938 1121.5540 1138.3197 1139.3338 1162.2067 1172.3559 1176.3979 1219.8314 1227.9789 1237.1349 1258.9923 1280.7864 1286.3531 1298.2480 1323.2125 1348.5666 1368.1463 1378.6159 1380.0651 1397.6306 1428.0519 1431.3642 1440.3562 1463.6000 1468.7625 1476.8673 1480.0966 1488.4200 1567.0763 1573.9021 1608.8971 1657.6411 2943.2212 2967.6658 2969.6260 2977.3977 2995.8193 3060.8032 3062.9029 3070.8070 3073.5524 3079.9681 3141.7672 3160.0127 3179.5070 3185.9266 3577.3002 5.0185 4.8317 8.0970 4.3690 5.8683 4.0698 6.4891 5.5299 1.0499 4.0097 1.4556 6.2983 1.8320 4.3213 2.8714 3.0965 3.0671 2.8323 1.4118 4.0356 3.1346 4.4055 3.5287 3.7798 5.1478 4.6590 4.6401 3.7470 3.9760 6.2694 5.1912 4.5751 5.5124 3.3283 1.5568 8.4954 3.3845 1.4336 1.8037 3.3813 1.8221 2.7084 1.4717 1.4047 2.8455 1.3646 2.1278 1.4554 2.9529 2.8790 1.5302 1.8809 1.6072 1.9800 1.4954 1.0825 4.0107 5.2946 2.0357 2.5414 1.5957 1.8328 1.7686 2.9550 2.5766 10.9825 1.2244 5.3850 1.2062 2.4935 1.0902 1.0828 1.0527 1.0575 2.6354 1.0596 1.0595 9.5733 6.7433 6.9370 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