Gaussian 09 GINC-KIMIK2020 CBGUSER 000077582 EM64L-G09RevD.01 18-Jun-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 198.15589999999992 0 1 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21346.inp" -scrdir="/scratch/" chk=000077582.chk nprocshared=4 mem=7GB #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 000077582 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 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 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 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 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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 9 13 16 4 5 17 18 6 19 20 7 10 8 11 9 12 9 13 14 21 16 22 15 23 24 15 25 26 27 1.2287 1.3515 1.3442 1.523 1.5003 1.0971 1.0974 1.5096 1.098 1.0988 1.397 1.4032 1.4007 1.407 1.4721 1.4015 1.4841 1.3995 1.3956 1.0873 1.3852 1.0866 1.3935 1.0872 1.0868 1.392 1.0861 1.0859 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 17 3 3 3 6 6 19 3 3 7 4 4 8 5 5 9 6 6 9 1 1 7 5 5 14 6 6 16 7 7 15 2 2 8 10 10 15 12 12 14 2 2 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 21 21 16 22 22 15 23 23 8 24 24 15 25 25 14 26 26 11 27 27 116.0618 110.5419 111.7851 108.6723 110.1486 109.5424 106.0231 116.4143 110.4632 106.5227 108.3035 107.8745 106.8215 121.0843 120.1544 118.7612 126.2878 115.8949 117.8148 121.763 120.5432 117.6292 126.4544 117.6779 115.8638 117.5415 119.6819 122.7066 120.7409 120.398 118.8611 119.6602 120.9315 119.406 120.0385 120.9344 119.0256 125.0458 113.339 121.6078 120.0122 119.9603 120.0273 119.8935 120.043 120.0634 123.7144 115.436 120.8495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 19 19 20 20 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 21 21 6 6 22 22 7 7 23 23 10 10 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 8 24 11 27 6 19 20 6 19 20 6 19 20 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 14 21 14 21 9 13 9 13 16 22 16 22 1 8 1 8 15 23 15 23 1 7 1 7 2 24 2 24 15 25 15 25 2 27 2 27 14 26 14 26 12 26 12 26 0.2385 -178.7834 -0.5569 179.5402 74.412 -49.618 -165.2685 -48.6741 -172.7041 71.6454 -165.3431 70.6269 -45.0236 -67.9749 111.9945 56.0567 -123.9739 172.3027 -7.728 -24.0388 156.5441 101.0936 -78.3235 -143.6323 36.9506 -1.8775 -178.8836 178.1527 1.1465 179.5628 -0.351 -0.4671 179.6191 -1.9788 178.7708 177.4283 -1.8221 -178.9646 0.4725 1.5666 -178.9963 -130.4717 52.585 46.6181 -130.3252 -1.1802 179.2555 -178.3072 2.1285 152.9743 -30.1454 -27.7635 149.1168 0.9731 179.9186 -178.3568 0.5887 -0.1861 -179.9895 179.7289 -0.0744 -0.3559 179.5419 -179.8016 0.0962 0.511 -179.5889 -179.9163 -0.0163 0.1654 -179.7346 179.9687 0.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6557 LenP2D= 22605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00536 0.00651 0.01262 0.01533 0.01616 0.01848 0.01874 0.02106 0.02115 0.02138 0.02152 0.02165 0.02182 0.02185 0.02212 0.02354 0.02410 0.03192 0.03724 0.04556 0.05283 0.05592 0.06817 0.08775 0.09135 0.09874 0.11961 0.15597 0.15971 0.16000 0.16003 0.16011 0.16067 0.16146 0.17125 0.20149 0.22003 0.22539 0.22786 0.23353 0.23801 0.24445 0.24817 0.25539 0.27216 0.30304 0.30964 0.32186 0.33731 0.33846 0.33976 0.34061 0.34327 0.35138 0.35211 0.35265 0.35282 0.35292 0.35450 0.35586 0.40183 0.41177 0.42162 0.42696 0.43539 0.44798 0.45795 0.46667 0.46827 0.47660 0.52710 0.54532 0.59123 0.89205 RFO step: Lambda=-5.13286511D-08. 1 2 0.00096045 0.00000063 0.00000488 0.00000487 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 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 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 2.41061 2.57035 2.58628 2.92923 2.87894 2.09650 2.08872 2.86040 2.09284 2.08784 2.70748 2.68394 2.69079 2.67835 2.86218 2.69917 2.84977 2.69721 2.66310 2.07240 2.66453 2.06995 2.65252 2.06792 2.06794 2.67284 2.07061 2.06918 2.07090 2.03484 2.00194 1.89666 1.89856 1.92351 1.88525 1.85189 1.94187 1.90629 1.90705 1.93875 1.90158 1.86655 2.17877 2.03832 2.06595 2.13243 2.09911 2.05128 2.22280 2.07103 1.98872 2.20537 2.05831 2.01710 2.06620 2.02956 2.18627 2.13301 2.06840 2.08174 2.09763 2.09376 2.09179 2.13041 2.04235 2.11037 2.17559 2.03407 2.07352 2.08446 2.09514 2.10353 2.08131 2.09798 2.10390 2.14844 2.02280 2.11194 0.01658 -3.12077 -0.02300 3.11806 1.43914 -0.70737 -2.74366 -0.72220 -2.86871 1.37819 -2.73105 1.40561 -0.63067 -0.70443 2.41885 1.44255 -1.71736 -2.82471 0.29857 -0.99380 2.11765 1.13398 -2.03775 -3.09742 0.01404 -0.07711 3.10518 3.08306 -0.01783 -3.11950 0.01223 0.00501 3.13674 -0.12363 3.09594 3.04731 -0.01630 -3.10236 0.04180 0.01047 -3.12856 3.12695 -0.06855 -0.05372 3.03398 0.01597 -3.13613 -3.09023 0.04085 -2.60545 0.58904 0.45977 -2.62893 0.00296 3.14022 -3.06902 0.06824 0.01054 3.14105 -3.12112 0.00939 0.00991 -3.13112 -3.13424 0.00791 -0.00049 3.13830 -3.13117 0.00762 -0.01273 3.13167 3.14000 0.00122 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00006 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00007 0.00010 0.00002 0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00004 0.00002 0.00015 -0.00001 0.00011 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00012 0.00002 -0.00007 0.00003 -0.00011 0.00000 0.00004 -0.00005 -0.00017 0.00005 -0.00003 0.00016 0.00015 -0.00016 0.00001 0.00015 -0.00013 -0.00002 -0.00004 -0.00002 0.00005 0.00021 -0.00002 -0.00016 0.00014 -0.00002 -0.00013 0.00000 0.00003 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00017 -0.00016 -0.00001 -0.00006 0.00007 -0.00003 0.00001 0.00001 0.00004 -0.00006 0.00003 -0.00002 0.00007 -0.00005 -0.00023 0.00017 0.00004 0.00015 -0.00046 -0.00052 -0.00058 -0.00061 -0.00066 -0.00073 -0.00058 -0.00064 -0.00070 0.00060 0.00043 0.00074 0.00056 0.00070 0.00053 0.00020 0.00025 0.00019 0.00025 0.00039 0.00045 -0.00104 -0.00072 -0.00087 -0.00054 0.00046 0.00043 0.00030 0.00027 0.00024 -0.00015 0.00020 -0.00020 -0.00002 0.00006 0.00003 0.00012 0.00155 0.00126 0.00124 0.00095 0.00038 0.00022 0.00067 0.00051 -0.00119 -0.00092 -0.00080 -0.00053 0.00031 -0.00010 -0.00005 -0.00046 0.00014 0.00010 0.00016 0.00013 0.00005 -0.00006 -0.00004 -0.00015 0.00005 0.00008 0.00022 0.00024 -0.00031 -0.00034 -0.00028 -0.00031 -0.00009 -0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00004 0.00002 0.00000 0.00004 -0.00004 0.00004 -0.00010 -0.00001 -0.00011 -0.00003 0.00006 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00014 -0.00008 -0.00013 0.00006 0.00000 0.00000 0.00008 -0.00013 0.00001 0.00000 0.00008 -0.00004 0.00017 -0.00005 -0.00013 -0.00013 0.00015 -0.00002 -0.00003 0.00010 -0.00007 -0.00010 0.00008 0.00001 0.00002 0.00005 -0.00008 0.00006 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00031 -0.00024 -0.00012 -0.00020 -0.00049 -0.00045 -0.00033 -0.00060 -0.00056 -0.00045 -0.00049 -0.00044 -0.00033 0.00149 0.00106 0.00154 0.00110 0.00156 0.00113 -0.00052 -0.00055 -0.00064 -0.00067 -0.00063 -0.00066 -0.00095 -0.00075 -0.00051 -0.00031 0.00062 0.00039 0.00022 -0.00001 0.00008 0.00027 0.00010 0.00029 -0.00010 -0.00006 -0.00012 -0.00009 -0.00024 -0.00043 -0.00044 -0.00062 0.00017 0.00007 0.00035 0.00025 0.00059 0.00077 0.00041 0.00059 -0.00041 0.00016 -0.00023 0.00033 0.00003 -0.00003 0.00025 0.00020 0.00003 0.00012 0.00000 0.00009 0.00008 0.00003 0.00018 0.00013 -0.00017 -0.00012 -0.00012 -0.00007 -0.00010 0.00003 -0.00007 0.00004 0.00010 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00009 -0.00006 0.00001 0.00004 -0.00004 0.00017 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00028 -0.00006 -0.00021 0.00009 -0.00012 0.00000 0.00013 -0.00018 -0.00016 0.00005 0.00005 0.00012 0.00034 -0.00023 -0.00012 0.00003 0.00001 -0.00004 -0.00005 0.00007 -0.00004 0.00012 0.00006 -0.00016 0.00015 0.00002 -0.00019 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00013 -0.00014 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00001 0.00005 -0.00006 0.00008 -0.00007 -0.00007 -0.00005 -0.00095 -0.00096 -0.00091 -0.00121 -0.00123 -0.00118 -0.00107 -0.00108 -0.00103 0.00209 0.00148 0.00228 0.00167 0.00226 0.00165 -0.00033 -0.00030 -0.00044 -0.00042 -0.00024 -0.00021 -0.00200 -0.00147 -0.00138 -0.00085 0.00107 0.00083 0.00051 0.00026 0.00032 0.00012 0.00029 0.00010 -0.00012 0.00000 -0.00009 0.00003 0.00131 0.00084 0.00080 0.00033 0.00055 0.00029 0.00101 0.00075 -0.00059 -0.00014 -0.00039 0.00007 -0.00009 0.00006 -0.00028 -0.00013 0.00016 0.00008 0.00041 0.00033 0.00009 0.00006 -0.00003 -0.00006 0.00013 0.00010 0.00039 0.00037 -0.00048 -0.00046 -0.00040 -0.00038 2.41051 2.57039 2.58621 2.92927 2.87904 2.09651 2.08874 2.86037 2.09282 2.08784 2.70748 2.68403 2.69073 2.67836 2.86222 2.69912 2.84995 2.69724 2.66310 2.07240 2.66456 2.06996 2.65253 2.06793 2.06794 2.67283 2.07061 2.06919 2.07090 2.03485 2.00222 1.89660 1.89835 1.92360 1.88514 1.85190 1.94200 1.90611 1.90689 1.93880 1.90162 1.86667 2.17911 2.03809 2.06583 2.13245 2.09912 2.05123 2.22275 2.07110 1.98868 2.20549 2.05837 2.01694 2.06634 2.02958 2.18608 2.13308 2.06837 2.08169 2.09765 2.09376 2.09178 2.13043 2.04248 2.11023 2.17555 2.03404 2.07359 2.08445 2.09515 2.10353 2.08128 2.09795 2.10395 2.14845 2.02285 2.11189 0.01666 -3.12084 -0.02307 3.11801 1.43820 -0.70834 -2.74457 -0.72341 -2.86994 1.37701 -2.73212 1.40453 -0.63170 -0.70234 2.42033 1.44483 -1.71569 -2.82245 0.30022 -0.99413 2.11735 1.13354 -2.03817 -3.09766 0.01383 -0.07911 3.10371 3.08168 -0.01868 -3.11843 0.01306 0.00552 3.13700 -0.12331 3.09606 3.04760 -0.01620 -3.10248 0.04180 0.01037 -3.12853 3.12826 -0.06771 -0.05291 3.03430 0.01652 -3.13584 -3.08922 0.04161 -2.60604 0.58890 0.45938 -2.62886 0.00287 3.14028 -3.06930 0.06811 0.01070 3.14113 -3.12071 0.00972 0.01000 -3.13106 -3.13428 0.00785 -0.00036 3.13840 -3.13078 0.00799 -0.01321 3.13121 3.13960 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.004568 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653269e-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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 9 13 16 4 5 17 18 6 19 20 7 10 8 11 9 12 9 13 14 21 16 22 15 23 24 15 25 26 27 1.2756 1.3602 1.3686 1.5501 1.5235 1.1094 1.1053 1.5137 1.1075 1.1048 1.4327 1.4203 1.4239 1.4173 1.5146 1.4283 1.508 1.4273 1.4093 1.0967 1.41 1.0954 1.4037 1.0943 1.0943 1.4144 1.0957 1.095 1.0959 -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 = 0.0001|-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 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 13 4 4 4 5 5 17 3 3 3 6 6 19 3 3 7 4 4 8 5 5 9 6 6 9 1 1 7 5 5 14 6 6 16 7 7 15 2 2 8 10 10 15 12 12 14 2 2 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 21 21 16 22 22 15 23 23 8 24 24 15 25 25 14 26 26 11 27 27 116.5878 114.703 108.6708 108.7795 110.2091 108.017 106.1057 111.261 109.2226 109.2661 111.0823 108.9522 106.9455 124.8345 116.7873 118.3702 122.179 120.2701 117.5294 127.3572 118.6615 113.9451 126.3587 117.9326 115.5713 118.3843 116.2851 125.264 122.2127 118.5103 119.2746 120.1854 119.9636 119.8508 122.0638 117.0181 120.9154 124.6521 116.5436 118.8038 119.4308 120.0429 120.5233 119.2503 120.2051 120.5444 123.0966 115.8981 121.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 19 19 20 20 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 21 21 6 6 22 22 7 7 23 23 10 10 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 13 13 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 8 24 11 27 6 19 20 6 19 20 6 19 20 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 14 21 14 21 9 13 9 13 16 22 16 22 1 8 1 8 15 23 15 23 1 7 1 7 2 24 2 24 15 25 15 25 2 27 2 27 14 26 14 26 12 26 12 0.9498 -178.807 -1.3178 178.6516 82.4568 -40.5296 -157.2 -41.3787 -164.3651 78.9644 -156.4778 80.5358 -36.1347 -40.3609 138.5897 82.6519 -98.3974 -161.8439 17.1068 -56.9407 121.3327 64.9723 -116.7544 -177.4689 0.8044 -4.418 177.9136 176.6466 -1.0218 -178.7342 0.7009 0.2869 179.722 -7.0836 177.3844 174.5981 -0.934 -177.7522 2.3949 0.5998 -179.2531 179.1609 -3.9274 -3.0777 173.834 0.9151 -179.687 -177.0572 2.3407 -149.2811 33.7493 26.343 -150.6266 0.1698 179.9215 -175.8421 3.9096 0.604 179.9688 -178.827 0.5379 0.5679 -179.4 -179.579 0.4531 -0.0282 179.8113 -179.403 0.4365 -0.7293 179.4317 179.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105836 0.000000 3.944938 5.258049 0.000000 4.326250 4.333810 1.523044 0.000000 3.461443 5.597120 1.500302 2.484787 0.000000 3.620274 2.829493 2.577620 1.509588 3.191377 0.000000 2.312893 4.964768 2.523234 3.127479 1.396989 3.173912 0.000000 2.349115 2.440820 3.069116 2.596898 3.197570 1.400740 2.594374 0.000000 1.228696 3.732500 2.946995 3.176382 2.506743 2.575890 1.472097 1.484136 0.000000 4.624194 6.908310 2.516900 3.508212 1.403169 4.448401 2.409733 4.543106 3.776629 0.000000 4.732453 2.406817 3.805141 2.472564 4.554183 1.406971 4.539977 2.404340 3.818361 5.741578 0.000000 2.847377 5.862403 3.811255 4.417471 2.430198 4.422978 1.401534 3.695686 2.458652 2.784582 5.718345 0.000000 2.766396 1.351546 4.443317 3.834148 4.559350 2.396215 3.761684 1.399504 2.444060 5.883890 2.707618 4.620801 0.000000 4.916788 7.574133 3.804202 4.687837 2.432827 5.404743 2.788858 5.247043 4.259579 1.395625 6.704636 2.411014 6.463697 0.000000 4.187993 7.120424 4.309347 5.058314 2.809130 5.395109 2.421027 4.903877 3.746962 2.414314 6.695558 1.393481 5.929084 1.392013 0.000000 4.878473 1.344248 4.957437 3.759480 5.549620 2.413947 5.233116 2.746469 4.221123 6.805537 1.385180 6.283615 2.286937 7.636001 7.409823 0.000000 3.595074 5.152978 1.097079 2.182538 2.142055 2.795675 2.805933 3.037612 2.847414 3.256011 3.987964 4.131124 4.296120 4.449081 4.798607 4.984952 0.000000 4.975617 6.238393 1.097356 2.143366 2.134602 3.479931 3.413799 4.141702 4.018955 2.582875 4.546484 4.561613 5.504238 3.975055 4.782431 5.799991 1.752820 0.000000 4.899832 4.787653 2.166681 1.097983 2.660923 2.127323 3.344735 3.164676 3.679878 3.361564 2.872266 4.424373 4.347013 4.427578 4.873553 4.150797 3.087046 2.555207 0.000000 5.185680 4.730239 2.116351 1.098811 3.394869 2.122380 4.161597 3.380867 4.112979 4.300738 2.576450 5.479743 4.464833 5.579097 6.074436 3.925669 2.549774 2.329105 1.763871 0.000000 5.557124 7.576189 2.730782 3.722217 2.166853 4.926254 3.401457 5.266700 4.667843 1.087345 6.124863 3.871763 6.648940 2.143611 3.391574 7.311520 3.524162 2.337137 3.522196 4.288317 0.000000 5.717826 3.371105 4.112807 2.659110 5.033069 2.175272 5.266581 3.401799 4.735387 6.086817 1.086568 6.468845 3.793123 7.143669 7.310468 2.139471 4.405646 4.630402 2.897890 2.384093 6.295828 0.000000 2.685467 5.792183 4.691955 5.162352 3.419341 4.880594 2.170930 3.906826 2.669423 3.871706 6.081191 1.087214 4.530936 3.389937 2.143360 6.420737 4.888390 5.532712 5.206794 6.235164 4.958791 6.936609 0.000000 2.498463 2.042458 5.153412 4.757338 5.056957 3.399225 4.027630 2.175781 2.648461 6.341522 3.792404 4.639619 1.086795 6.745301 6.013537 3.239296 4.918356 6.242899 5.257902 5.453158 7.204667 4.876738 4.310237 0.000000 5.977393 8.619538 4.670300 5.558437 3.414655 6.390786 3.874939 6.310855 5.345603 2.154374 7.654887 3.395966 7.532447 1.086094 2.151837 8.632620 5.350334 4.646732 5.200749 6.376825 2.462893 8.016027 4.285085 7.817425 0.000000 4.889204 7.900573 5.395224 6.109525 3.895019 6.376140 3.405796 5.798227 4.610985 3.399047 7.640677 2.153158 6.703268 2.152054 1.085893 8.274037 5.863219 5.846595 5.868357 7.137489 4.285912 8.279570 2.464673 6.669205 2.479494 0.000000 5.923226 2.058144 5.908725 4.625268 6.574297 3.405278 6.303821 3.830681 5.302806 7.797835 2.153153 7.336878 3.254338 8.646713 8.443473 1.084658 5.945045 6.676830 4.943437 4.623770 8.249040 2.474923 7.452929 4.094345 9.621257 9.294167 0.000000 1.1723916 0.3943204 0.3230826 -9.94013 -9.92985 -9.92525 -9.92050 -9.92023 -9.91788 -9.91407 -9.91393 -9.91370 -9.91222 -9.91048 -0.98020 -0.88507 -0.80857 -0.77776 -0.73000 -0.72090 -0.70223 -0.67989 -0.61697 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0.91673 0.94730 0.78526 -0.02316 0.19979 0.23111 1.17436 0.81394 0.75572 0.54006 0.89990 0.94019 0.78515 0.05913 0.19678 0.20242 1.17439 0.81394 0.76716 0.54000 0.86674 0.98716 0.74215 0.16497 0.21104 0.19643 1.17439 0.81409 0.75776 0.51407 0.92330 0.91737 0.78202 0.15488 -0.00775 0.19511 1.17436 0.81411 0.75448 0.52322 0.91289 0.92126 0.79750 0.08305 0.04284 0.22399 1.17439 0.81409 0.77116 0.48444 0.96426 0.88310 0.75862 0.18189 0.12715 0.20607 0.51386 0.24584 0.51760 0.25428 0.51218 0.23093 0.51588 0.25423 0.52060 0.23401 0.51779 0.23811 0.51677 0.21802 0.51613 0.19346 0.52022 0.24380 0.51978 0.23992 0.52208 0.22808 2.1597 -4.9303 1.3452 5.5482 -91.0651 -88.6396 -95.3444 7.5766 2.5691 5.2727 0.6180 3.0435 -3.6614 7.5766 2.5691 5.2727 59.8401 -10.8091 -5.3647 8.2063 -33.9913 18.0069 -1.4488 -2.0182 11.2447 12.8255 -3231.2564 -1004.9503 -302.4649 148.0667 58.3526 9.9898 26.3713 -5.2033 -3.9513 -697.8008 -618.7307 -235.7334 -14.5798 8.0569 6.4624 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080129 0.000000 4.489145 5.137559 0.000000 4.319057 4.383689 1.550080 0.000000 3.748963 5.611580 1.523470 2.587957 0.000000 3.658886 2.871065 2.528937 1.513658 3.297972 0.000000 2.399630 5.095318 2.620550 3.127357 1.432737 3.301086 0.000000 2.367533 2.468798 3.109947 2.571839 3.256938 1.423906 2.684319 0.000000 1.275640 3.777592 3.223711 3.128559 2.642008 2.616807 1.514598 1.508036 0.000000 4.843226 7.010229 2.507684 3.764635 1.420281 4.676630 2.450257 4.666091 3.895584 0.000000 4.742366 2.443086 3.634466 2.542203 4.635387 1.417321 4.693266 2.429379 3.864270 5.976931 0.000000 2.707704 6.203895 3.898108 4.493623 2.460885 4.685935 1.428337 3.899659 2.467833 2.792778 6.069629 0.000000 2.749050 1.360173 4.420820 3.855028 4.581934 2.443098 3.866956 1.427301 2.483843 5.962326 2.747672 4.886393 0.000000 5.004301 7.840021 3.831742 4.961474 2.477314 5.734399 2.853117 5.451737 4.357905 1.409253 7.100324 2.431246 6.658911 0.000000 4.108622 7.488640 4.381206 5.258252 2.861540 5.737601 2.477708 5.138012 3.793953 2.438318 7.139435 1.403654 6.200041 1.414405 0.000000 4.874892 1.368601 4.789255 3.837529 5.603338 2.450827 5.398439 2.784785 4.280712 6.990063 1.410009 6.675820 2.321523 8.005416 7.868406 0.000000 4.736338 4.814830 1.109421 2.175916 2.172442 2.625311 3.095147 3.137107 3.489578 3.092441 3.488910 4.373882 4.223063 4.373434 4.897895 4.484149 0.000000 5.510875 6.130873 1.105302 2.174295 2.141100 3.437727 3.469769 4.184646 4.264597 2.538126 4.381749 4.582794 5.494884 3.938357 4.783512 5.638524 1.769987 0.000000 4.185168 4.919585 2.181666 1.107482 2.705283 2.173401 3.052048 2.932120 3.135961 3.766441 3.256281 4.247775 4.263444 4.795251 4.991856 4.480702 3.076915 2.642741 0.000000 5.379439 4.839514 2.180268 1.104836 3.489123 2.144320 4.204528 3.461465 4.206976 4.488874 2.593170 5.557144 4.585284 5.776903 6.227802 4.000207 2.631485 2.361118 1.777762 0.000000 5.837276 7.594154 2.660060 4.009668 2.169514 5.111808 3.440317 5.352907 4.799003 1.096666 6.292453 3.889380 6.667921 2.167981 3.429475 7.408197 3.181508 2.235745 4.112348 4.494735 0.000000 5.732225 3.420440 3.902701 2.751235 5.129243 2.181611 5.424399 3.430584 4.781845 6.367953 1.095373 6.831729 3.842282 7.594550 7.794945 2.173818 3.795378 4.408163 3.476812 2.335882 6.515368 0.000000 2.262648 6.177343 4.772001 5.154827 3.436256 5.094489 2.158171 4.078158 2.573375 3.886715 6.414560 1.094295 4.820650 3.432328 2.178542 6.833580 5.189545 5.551120 4.859320 6.250280 4.983317 7.273941 0.000000 2.422915 2.092340 5.137684 4.742012 5.015011 3.433269 4.057602 2.177104 2.637362 6.315193 3.841876 4.802891 1.094306 6.808025 6.152436 3.303347 4.941111 6.239069 5.047270 5.567194 7.128803 4.936255 4.521140 0.000000 6.067730 8.909590 4.682941 5.878788 3.463244 6.751745 3.948758 6.531912 5.453035 2.175486 8.096235 3.429440 7.741646 1.095719 2.185265 9.041577 5.198706 4.590124 5.702177 6.604170 2.494117 8.528203 4.348381 7.884256 0.000000 4.714291 8.351025 5.475919 6.322344 3.956466 6.755811 3.465653 6.059570 4.638172 3.435688 8.156637 2.171558 7.026765 2.184864 1.094964 8.823124 5.975296 5.851007 5.995693 7.299255 4.339857 8.844637 2.516766 6.853071 2.527377 0.000000 5.920532 2.093837 5.711277 4.726473 6.632378 3.450414 6.487154 3.880227 5.373187 7.999367 2.186543 7.771033 3.298610 9.057598 8.956307 1.095872 5.348613 6.477023 5.384850 4.696872 8.351657 2.519761 7.919586 4.177131 10.080108 9.916133 0.000000 1.2167019 0.3737720 0.2967858 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= 178 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6526 LenP2D= 22384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 178 178 178 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.936090359240 -669.011365595147 -0.075275235906 -669.072692398328 -0.061326803182 -668.564675426797 0.508016971532 -669.116213924379 -0.551538497583 -669.158409351973 -0.042195427594 -669.161748633974 -0.003339282001 -669.162003896970 -0.000255262996 -669.162038281866 -0.000034384896 -669.162044270401 -0.000005988535 -669.161997750249 0.000046520153 -669.161998078575 -0.000000328326 -669.161997963644 0.000000114931 -669.161998209544 -0.000000245900 -669.161998219358 -0.000000009815 -669.161998219814 -0.000000000456 -669.161998219882 -0.000000000067 -669.161998219900 -0.000000000019 -669.161998220 18 6.668576466983e+02 -3.575621090972e+03 1.230304440186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49683624e-01 -1.93974032e+00 5.29255802e-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 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 -0.005091149 0.057085146 -0.027951384 -0.002762944 0.015388520 -0.000808065 0.007193236 -0.000249177 0.000859272 -0.006330035 -0.003185062 -0.008090797 0.007818998 -0.012759201 -0.002812690 0.001568888 -0.019513777 0.005241532 -0.001800333 -0.001047271 0.007428484 0.007211745 -0.001869038 -0.002572462 -0.000179445 -0.031406892 0.010640854 0.002209215 -0.005769168 -0.001455174 0.003484142 -0.006087424 -0.000229610 0.002438794 0.008595428 0.003197400 -0.015202169 0.018716719 0.002112672 0.010031170 -0.007580806 0.002356407 0.005875210 0.010688341 0.005248689 -0.017238895 -0.006876785 0.006093782 -0.005952930 0.001837703 -0.004769652 0.002798343 -0.004037923 -0.000708997 0.004265199 -0.002611389 0.004990733 -0.005173343 -0.004848749 0.001804459 -0.000126322 -0.006055568 -0.002810955 0.000100251 -0.005937864 -0.000087514 -0.004455216 0.004390458 -0.001359369 0.007015419 0.004615738 -0.002780601 0.005990740 -0.002369685 0.001717240 0.003966098 0.004233166 0.002902953 -0.007654671 -0.003345440 0.001842793 0.057085146 0.010170499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.175032764044 -669.175101732745 -0.000068968701 -669.175101220433 0.000000512312 -669.175068848065 0.000032372368 -669.175067350780 0.000001497285 -669.175069401290 -0.000002050510 -669.175069393146 0.000000008144 -669.175069431884 -0.000000038738 -669.175069432991 -0.000000001107 -669.175069433147 -0.000000000156 -669.175069433195 -0.000000000048 -669.175069433177 0.000000000019 -669.175069433 12 6.658256489273e+02 -3.539178342838e+03 1.212769482398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13255 0.85913 0.97551 0.87416 1.34925 1.03913 0.97261 0.45452 0.23437 0.33833 1.15981 0.83028 0.89458 0.75081 1.04364 1.02865 0.83772 0.10147 0.06223 0.28739 1.17425 0.81415 0.72196 0.68333 0.88380 0.89753 0.89691 0.16313 0.19262 0.16941 1.17423 0.81415 0.71998 0.69963 0.88107 0.90125 0.90325 0.14327 0.19237 0.17374 1.17443 0.81380 0.75789 0.42863 0.91753 0.88871 0.75878 -0.11529 -0.19196 0.13939 1.17444 0.81382 0.76209 0.40184 0.91828 0.91203 0.73475 -0.11872 -0.21326 0.17011 1.17436 0.81380 0.74728 0.51391 0.89389 0.90011 0.80618 -0.05322 -0.09292 0.19009 1.17433 0.81376 0.74891 0.50367 0.89684 0.91821 0.79766 -0.03737 -0.19064 0.22756 1.17460 0.81358 0.78244 0.47693 0.93082 0.83331 0.70439 0.05360 0.08304 0.16741 1.17438 0.81399 0.75206 0.55546 0.91208 0.91844 0.78594 0.04944 0.21630 0.24878 1.17437 0.81399 0.75130 0.55537 0.90945 0.93880 0.77604 0.00050 0.20351 0.24768 1.17441 0.81398 0.75664 0.56103 0.91748 0.93600 0.74866 0.01111 0.19467 0.21326 1.17445 0.81396 0.76799 0.55318 0.85939 0.97743 0.73402 0.16098 0.19403 0.20024 1.17444 0.81410 0.75932 0.53281 0.94190 0.89746 0.75609 0.13394 0.00887 0.20748 1.17440 0.81413 0.75313 0.54454 0.93363 0.90259 0.77597 0.07978 0.05939 0.21556 1.17445 0.81413 0.77091 0.50286 0.95685 0.87015 0.74584 0.16703 0.11530 0.21561 0.50807 0.25175 0.51464 0.25751 0.50807 0.25356 0.51418 0.26497 0.51636 0.24759 0.51396 0.24735 0.50858 0.20354 0.51169 0.20117 0.51541 0.25037 0.51522 0.24644 0.51598 0.24007 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 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 -0.229555 0.003414 -0.597103 -0.602957 0.428085 0.444614 0.106517 0.147066 -0.020118 -0.426890 -0.371016 -0.327242 -0.435679 -0.226407 -0.253117 -0.333126 0.240175 0.227850 0.238375 0.220857 0.236053 0.238689 0.287882 0.287133 0.234218 0.238338 0.243943 0.00000 1.08649221e+00 -2.01928869e+00 -2.76802588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7616 -5.1325 -0.7036 5.8706 -87.7622 -90.2494 -96.4684 9.3928 -1.1641 -0.6368 3.7312 1.2439 -4.9751 9.3928 -1.1641 -0.6368 74.9678 -16.4144 -22.9238 10.3292 -31.7357 -4.3074 -0.8129 -0.4082 -15.0182 5.1993 -3384.1807 -1057.0255 -226.6413 162.2244 -70.8341 -10.3796 -86.8190 -54.0674 -79.0811 -748.7139 -693.5433 -230.9888 26.6677 -17.3212 -11.3466 0 -669.1750694 3.493E-9 2.63E-5 2.7740412,0.9248175,-3.6988588,6.9833191,-0.8655012,-0.4734822 C01 [X(C14H11N1O1)] 1.0864922 -2.0192887 -0.2768026 @ -0.000004309 -0.000056159 -0.000042857 0.000008977 -0.000013993 -0.000008662 0.000032266 -0.000008828 0.000018169 -0.000039251 0.000002641 -0.000004274 -0.000067877 0.000023788 -0.000032029 0.000010931 0.000017100 0.000011295 0.000048691 -0.000008116 0.000032336 -0.000036256 -0.000099697 -0.000017338 0.000062737 0.000117920 0.000033738 0.000016084 0.000003932 -0.000011188 -0.000007819 0.000006141 -0.000012417 -0.000041458 -0.000021044 0.000013653 -0.000000979 0.000034859 -0.000009033 0.000003173 -0.000006774 0.000015081 0.000014505 0.000001186 -0.000003451 -0.000006927 0.000024898 -0.000001694 -0.000005140 -0.000013111 0.000003995 -0.000001883 -0.000008038 0.000018377 0.000009948 -0.000001895 -0.000005176 -0.000001659 -0.000003693 -0.000008214 -0.000001249 -0.000003452 0.000001436 -0.000001799 0.000002577 -0.000004657 0.000010373 0.000007222 0.000007208 -0.000001134 0.000005804 -0.000004552 0.000000139 -0.000001351 -0.000000123 0.000000135 -0.000002820 0.000015039 -0.000000217 0.000000902 -0.000004662 198.15589999999992 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000077582 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27475.inp" -scrdir="/scratch/" chk=000077582-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077582 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 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 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 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 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| 0.000256 0.000056 0.010519 0.002782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.994816e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.4081105505 182 428 182 55 55 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 27 27 27 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080129 0.000000 4.489145 5.137559 0.000000 4.319057 4.383689 1.550080 0.000000 3.748963 5.611581 1.523471 2.587957 0.000000 3.658886 2.871065 2.528936 1.513658 3.297972 0.000000 2.399630 5.095319 2.620551 3.127358 1.432737 3.301086 0.000000 2.367533 2.468798 3.109948 2.571840 3.256939 1.423906 2.684319 0.000000 1.275640 3.777593 3.223710 3.128559 2.642007 2.616807 1.514598 1.508036 0.000000 4.843226 7.010229 2.507684 3.764635 1.420281 4.676630 2.450257 4.666091 3.895583 0.000000 4.742366 2.443086 3.634466 2.542203 4.635387 1.417321 4.693266 2.429379 3.864271 5.976931 0.000000 2.707704 6.203895 3.898109 4.493623 2.460885 4.685935 1.428337 3.899659 2.467833 2.792778 6.069629 0.000000 2.749050 1.360173 4.420820 3.855029 4.581935 2.443099 3.866956 1.427301 2.483844 5.962326 2.747672 4.886393 0.000000 5.004301 7.840021 3.831743 4.961474 2.477314 5.734399 2.853117 5.451737 4.357905 1.409254 7.100324 2.431246 6.658911 0.000000 4.108622 7.488640 4.381207 5.258252 2.861540 5.737601 2.477707 5.138012 3.793952 2.438319 7.139435 1.403654 6.200041 1.414406 0.000000 4.874892 1.368600 4.789255 3.837530 5.603338 2.450827 5.398440 2.784784 4.280712 6.990063 1.410009 6.675820 2.321523 8.005416 7.868406 0.000000 4.736337 4.814830 1.109420 2.175916 2.172442 2.625311 3.095147 3.137107 3.489577 3.092441 3.488910 4.373882 4.223063 4.373433 4.897895 4.484149 0.000000 5.510875 6.130874 1.105303 2.174295 2.141100 3.437727 3.469770 4.184647 4.264597 2.538126 4.381749 4.582794 5.494884 3.938357 4.783512 5.638525 1.769987 0.000000 4.185168 4.919586 2.181666 1.107482 2.705284 2.173400 3.052049 2.932121 3.135961 3.766442 3.256281 4.247775 4.263444 4.795252 4.991856 4.480702 3.076915 2.642742 0.000000 5.379439 4.839515 2.180268 1.104835 3.489123 2.144320 4.204528 3.461466 4.206976 4.488874 2.593170 5.557144 4.585284 5.776904 6.227803 4.000207 2.631485 2.361118 1.777762 0.000000 5.837276 7.594155 2.660060 4.009668 2.169514 5.111807 3.440317 5.352908 4.799002 1.096666 6.292453 3.889380 6.667921 2.167980 3.429475 7.408197 3.181508 2.235745 4.112349 4.494735 0.000000 5.732226 3.420441 3.902701 2.751235 5.129244 2.181611 5.424400 3.430585 4.781846 6.367953 1.095373 6.831729 3.842283 7.594550 7.794945 2.173818 3.795378 4.408163 3.476812 2.335882 6.515369 0.000000 2.262649 6.177344 4.772001 5.154827 3.436257 5.094489 2.158171 4.078158 2.573375 3.886715 6.414560 1.094295 4.820650 3.432329 2.178541 6.833580 5.189545 5.551121 4.859320 6.250280 4.983317 7.273941 0.000000 2.422915 2.092340 5.137683 4.742012 5.015010 3.433270 4.057602 2.177104 2.637362 6.315192 3.841876 4.802891 1.094306 6.808024 6.152435 3.303347 4.941110 6.239069 5.047270 5.567194 7.128802 4.936255 4.521140 0.000000 6.067730 8.909591 4.682941 5.878788 3.463244 6.751744 3.948758 6.531912 5.453034 2.175487 8.096235 3.429440 7.741646 1.095719 2.185266 9.041578 5.198706 4.590125 5.702178 6.604170 2.494118 8.528204 4.348381 7.884256 0.000000 4.714291 8.351025 5.475919 6.322344 3.956466 6.755811 3.465653 6.059570 4.638172 3.435688 8.156636 2.171558 7.026765 2.184864 1.094964 8.823124 5.975296 5.851006 5.995693 7.299255 4.339856 8.844637 2.516766 6.853070 2.527376 0.000000 5.920532 2.093837 5.711277 4.726473 6.632378 3.450414 6.487154 3.880227 5.373187 7.999367 2.186543 7.771033 3.298610 9.057598 8.956308 1.095872 5.348613 6.477024 5.384850 4.696872 8.351657 2.519761 7.919587 4.177131 10.080108 9.916133 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,15,10,12,3,4,11,16,13,5,6,7,8,9,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7s8;s5;s6;s7;s2s8;s10;s12s14;s2s11;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2167017 0.3737720 0.2967858 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= 7021 NPrTT= 36415 LenC2= 6526 LenP2D= 22384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.960330141661 -669.024216452672 -0.063886311011 -669.056465437863 -0.032248985191 -668.707646089130 0.348819348733 -669.151443169270 -0.443797080139 -669.172235897355 -0.020792728085 -669.175006709412 -0.002770812057 -669.175126049694 -0.000119340282 -669.175153915567 -0.000027865873 -669.175158043348 -0.000004127781 -669.175068714487 0.000089328861 -669.175068765820 -0.000000051333 -669.175068907942 -0.000000142122 -669.175069133992 -0.000000226050 -669.175069158613 -0.000000024621 -669.175069159765 -0.000000001152 -669.175069159868 -0.000000000103 -669.175069159902 -0.000000000034 -669.175069159875 0.000000000027 -669.175069160 19 6.658256311162e+02 -3.539178242980e+03 1.212769432153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 5.27D+02 1.17D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.53D+02 2.14D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 5.98D-01 7.42D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 4.20D-04 2.45D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 7.00D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 7.29D-12 2.54D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.64D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.309 3.318 161.880 2.678 0.694 76.492 423.854 -0.316 379.884 11.293 8.917 130.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558S 2017-06-18T00:38:18.000+02:00 -18.75631 -14.00549 -9.99906 -9.94737 -9.94715 -9.94264 -9.93893 -9.93358 -9.93128 -9.92540 -9.92495 -9.92285 -9.92231 -9.91955 -9.91806 -9.91530 -0.95278 -0.87298 -0.79923 -0.77118 -0.72269 -0.71065 -0.69729 -0.67692 -0.61151 -0.60840 -0.56704 -0.55405 -0.54347 -0.51152 -0.47177 -0.46193 -0.45211 -0.43600 -0.42467 -0.40594 -0.39865 -0.39611 -0.38557 -0.37792 -0.37291 -0.36822 -0.35550 -0.34260 -0.33215 -0.32932 -0.31823 -0.31291 -0.30645 -0.25848 -0.24900 -0.23941 -0.23516 -0.21597 -0.20259 -0.11547 -0.06576 -0.05752 -0.04959 -0.00527 0.07311 0.07765 0.08807 0.09193 0.09457 0.10713 0.12149 0.12557 0.13060 0.13277 0.13851 0.14356 0.15700 0.16313 0.16788 0.18305 0.18668 0.19666 0.20159 0.21123 0.22150 0.23694 0.24341 0.25161 0.26339 0.26945 0.27106 0.27443 0.28108 0.28364 0.30124 0.30615 0.31798 0.32820 0.33045 0.33712 0.33996 0.34861 0.35532 0.36523 0.37092 0.37256 0.37542 0.38449 0.38833 0.39359 0.41042 0.41164 0.41368 0.42586 0.43201 0.44579 0.44942 0.46754 0.47609 0.49008 0.50875 0.51703 0.52671 0.54302 0.55241 0.55929 0.57980 0.59080 0.60297 0.61641 0.62587 0.63326 0.65172 0.65966 0.67852 0.69276 0.73676 0.76080 0.77972 0.80571 0.82481 0.83903 0.86756 0.89122 0.90087 0.92188 0.92437 0.94684 0.95667 0.97025 0.98510 0.99820 1.01252 1.06282 1.08171 1.09819 1.12732 1.15180 1.15855 1.17958 1.22520 1.23513 1.24735 1.28589 1.32576 1.33488 1.38576 1.46191 1.48102 1.69711 22.26593 22.42694 22.50056 22.54389 22.56395 22.58676 22.60773 22.62753 22.65813 22.67253 22.69163 22.70211 22.73762 22.77165 31.51371 41.55124 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 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 -0.229569 0.003513 -0.597161 -0.602646 0.428247 0.444726 0.106354 0.146803 -0.020050 -0.426825 -0.370979 -0.327178 -0.435777 -0.226444 -0.253151 -0.333229 0.240149 0.227833 0.238291 0.220848 0.236026 0.238711 0.287840 0.287147 0.234231 0.238344 0.243946 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 O N C C C C C C C C C C C C C C -0.229569 0.003513 -0.129179 -0.143507 0.428247 0.444726 0.106354 0.146803 -0.020050 -0.190799 -0.132268 -0.039338 -0.148630 0.007787 -0.014807 -0.089283 0.00000 1.01226089e+00 -2.07548264e+00 4.12849449e-02 2.34308938e+02 3.31842480e+00 1.61880096e+02 2.67808812e+00 6.94436985e-01 7.64918730e+01 -8.0085 -0.0008 -0.0007 -0.0004 8.2316 10.5158 21.9785 92.2859 117.8615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7069 92.2841 117.8576 149.1901 190.7656 253.3993 286.9739 299.8052 303.4693 375.7568 397.6334 440.3608 454.6594 502.7927 527.5264 530.2374 580.2935 592.5540 634.7898 689.1049 696.3877 733.5568 765.0043 785.7953 800.3015 804.5877 845.1765 889.4846 900.1862 929.1901 941.5891 959.2678 972.0290 981.4202 1011.0831 1036.1682 1041.5168 1061.3300 1096.6872 1141.4148 1153.1329 1165.9918 1177.3076 1201.0577 1216.9813 1233.4988 1249.3027 1284.3025 1297.8134 1315.1532 1329.4709 1362.9758 1382.2640 1392.2571 1428.3898 1457.3115 1462.6850 1469.0153 1479.5254 1507.6035 1553.1872 1570.9319 1580.4097 1609.3364 2972.2922 2991.5203 3040.1478 3054.2417 3121.2804 3128.6462 3139.4110 3151.3892 3155.0542 3159.6669 3169.7504 5.9128 4.1858 4.8656 3.7993 3.5104 4.7571 4.7897 3.5717 3.8856 3.9454 5.5882 3.1812 3.1345 4.2666 5.2489 3.7680 4.8101 3.4659 6.8902 5.0767 5.2040 2.7389 2.0625 2.5486 4.2737 2.7317 1.3820 1.4793 3.5891 2.5467 1.5153 2.1370 1.5466 1.4241 1.3490 3.1234 2.7962 2.2457 2.3302 2.1172 1.8130 1.6305 1.0892 1.8090 1.3837 1.7598 1.9549 1.5676 1.7465 6.3196 1.6649 1.6803 3.7911 2.1251 2.3140 1.4020 1.7126 1.2668 1.6879 9.2773 6.8732 6.5129 6.7777 6.2412 1.0651 1.0616 1.0973 1.0993 1.0871 1.0875 1.0896 1.0960 1.0937 1.0939 1.0993 0.0016 0.0210 0.0398 0.0498 0.0753 0.1800 0.2324 0.1891 0.2108 0.3282 0.5206 0.3635 0.3818 0.6355 0.8606 0.6242 0.9543 0.7170 1.6359 1.4204 1.4869 0.8683 0.7112 0.9272 1.6127 1.0419 0.5816 0.6896 1.7135 1.2955 0.7915 1.1586 0.8610 0.8081 0.8125 1.9758 1.7871 1.4904 1.6512 1.6252 1.4204 1.3061 0.8895 1.5375 1.2074 1.5776 1.7976 1.5234 1.7332 6.4401 1.7338 1.8391 4.2677 2.4270 2.7817 1.7542 2.1588 1.6107 2.1769 12.4236 9.7692 9.4698 9.9741 9.5238 5.5440 5.5975 5.9751 6.0421 6.2403 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