Gaussian 09 GINC-KIMIK2028 CBGUSER 000208735 EM64L-G09RevD.01 9-Nov-2017 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 280.19349999999986 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,13,14,12,8,9,6,11,7,10,15,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s8;s1s5;s2s6;s10s11;s6;s7;s3s4s5;s9;s9;s13;s14s18;s16;s17;s20s21;s8;s8;s12;s13;s4;s14;s5;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15051.inp" -scrdir="/scratch/" chk=000208735.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 000208735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 22 7 10 11 15 8 15 27 10 15 29 7 11 13 14 9 23 24 16 17 12 12 25 18 26 19 28 20 30 21 31 19 32 33 22 34 22 35 36 1.4042 1.3838 1.2144 1.2119 1.4904 1.4141 1.0205 1.4095 1.4418 1.0253 1.3986 1.4901 1.407 1.4029 1.5092 1.1148 1.12 1.4009 1.4029 1.3546 1.4621 1.0873 1.3926 1.0948 1.3921 1.0893 1.3985 1.0882 1.3965 1.0936 1.4068 1.0888 1.0913 1.3982 1.089 1.3994 1.0895 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 15 10 10 15 7 7 11 1 1 6 4 4 4 9 9 23 8 8 16 1 1 5 2 2 6 10 10 11 6 6 18 7 7 19 3 3 4 9 9 20 9 9 21 13 13 19 14 14 18 16 16 22 17 17 22 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 15 27 27 15 29 29 11 13 13 6 14 14 9 23 24 23 24 24 16 17 17 5 12 12 6 12 12 11 25 25 18 26 26 19 28 28 4 5 5 20 30 30 21 31 31 19 32 32 18 33 33 22 34 34 22 35 35 21 36 36 116.5149 116.6219 113.7638 119.217 123.5257 115.6745 120.3967 120.5307 117.7006 121.7685 122.7688 113.816 123.4153 111.9528 107.0069 109.1184 111.8932 110.4444 106.1903 120.4665 119.566 119.9674 110.2386 124.831 124.9206 122.6307 123.8178 113.5515 121.8018 122.9963 115.2019 120.2047 118.4868 121.3085 117.3881 120.081 122.5306 124.4859 122.1887 113.1989 119.872 120.4031 119.724 119.9325 119.7903 120.2772 120.4984 119.9806 119.521 120.7928 119.616 119.5912 120.1584 119.8567 119.9849 120.1134 119.8708 120.0157 119.9561 120.0468 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 15 15 15 27 27 27 8 8 27 27 15 15 29 29 10 10 29 29 11 11 13 13 7 7 13 13 7 7 11 11 1 1 6 6 4 4 23 23 24 24 8 8 17 17 8 8 16 16 1 1 5 5 2 2 6 6 6 6 26 26 7 7 28 28 9 9 30 30 9 9 31 31 13 13 32 32 16 16 34 34 17 17 35 35 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 10 10 8 8 8 8 8 8 15 15 15 15 10 10 10 10 15 15 15 15 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 6 14 5 12 9 23 24 9 23 24 3 5 3 5 1 12 1 12 3 4 3 4 1 14 1 14 2 12 2 12 18 26 18 26 19 28 19 28 16 17 16 17 16 17 20 30 20 30 21 31 21 31 11 25 11 25 10 25 10 25 19 32 19 32 18 33 18 33 22 34 22 34 22 35 22 35 14 33 14 33 21 36 21 36 20 36 20 36 -0.3023 179.697 178.9553 0.0505 -86.2267 150.8376 36.3419 58.5868 -64.3489 -178.8445 -13.888 170.1347 -156.7125 27.3101 4.8806 -176.2158 177.6017 -3.4947 1.7788 177.861 -170.6136 5.4686 0.2179 -179.7814 -179.9062 0.0946 -179.898 0.1045 0.2312 -179.7663 -0.0194 -179.9986 179.8549 -0.1242 179.9187 -0.2841 -0.082 179.7152 -102.0458 77.8423 18.0761 -162.0359 136.1432 -43.9688 -179.9925 -0.3323 0.1199 179.7801 -179.9035 0.0419 -0.0148 179.9306 0.2854 -179.7618 -178.4614 1.4914 179.6563 -0.3 -0.3462 179.6976 -0.0637 -179.9981 179.9149 -0.0195 -0.0055 179.9594 -179.7974 0.1675 -0.1481 179.7891 -179.8106 0.1266 -0.0624 -179.9734 179.9925 0.0814 0.0769 -179.888 -179.9884 0.0467 0.0711 179.9881 -179.866 0.051 0.0345 -179.8825 179.9454 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10657 LenP2D= 33837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00393 0.00619 0.00733 0.00991 0.01230 0.01362 0.01491 0.01505 0.01661 0.01851 0.01990 0.02000 0.02055 0.02067 0.02072 0.02092 0.02094 0.02098 0.02103 0.02107 0.02110 0.02111 0.02114 0.02120 0.02125 0.02142 0.02279 0.02523 0.04503 0.04980 0.06038 0.06428 0.10075 0.13369 0.14972 0.15767 0.15772 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16010 0.21815 0.22001 0.22001 0.22014 0.22415 0.22635 0.22835 0.23333 0.23638 0.23789 0.24497 0.24812 0.24940 0.25083 0.25238 0.25748 0.31336 0.31751 0.32111 0.32527 0.32964 0.34132 0.34264 0.34404 0.34669 0.34879 0.34899 0.34935 0.34946 0.34972 0.35043 0.35181 0.35486 0.38208 0.40147 0.41607 0.41696 0.41718 0.42490 0.43528 0.43816 0.44277 0.44571 0.44908 0.45434 0.45845 0.45891 0.46093 0.46419 0.46618 0.48966 0.51930 0.53067 0.84079 0.99250 RFO step: Lambda=-1.32719098D-07. 1 2 3 0.00114378 0.00000103 0.00000000 0.00000052 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.67575 2.62134 2.41250 2.37759 2.78875 2.62889 1.93117 2.64019 2.71117 1.93063 2.67819 2.82282 2.68090 2.66289 2.88409 2.09053 2.08815 2.67580 2.68214 2.60945 2.76027 2.06611 2.65661 2.06944 2.66124 2.06631 2.67346 2.07411 2.66688 2.07248 2.68683 2.06890 2.06959 2.67021 2.07069 2.67584 2.07073 2.07060 2.06386 2.11553 2.05320 2.08689 2.19445 2.01404 2.05438 2.10249 2.06004 2.12049 2.12033 2.02456 2.13810 1.97269 1.90785 1.84346 1.92213 1.93027 1.88405 2.10694 2.09744 2.07877 1.96208 2.15127 2.16775 2.13573 2.15121 1.99597 2.12850 2.09607 2.05852 2.10370 2.04782 2.13166 2.06501 2.08532 2.13284 2.17335 2.16427 1.94511 2.10462 2.08797 2.09059 2.10125 2.08312 2.09877 2.09568 2.09694 2.09056 2.10382 2.08511 2.09425 2.09445 2.09326 2.09547 2.09805 2.09199 2.09313 2.08923 2.09699 2.09696 -0.09109 3.07120 3.13543 0.06067 -1.91591 2.21987 0.19677 0.97445 -1.17295 3.08713 0.04461 -3.06551 -2.84099 0.33207 0.59555 -2.61361 -2.76743 0.30660 0.29789 -2.87497 -2.61773 0.49259 0.04664 -3.11701 -3.11430 0.00523 -3.13939 0.02713 0.02223 -3.09444 -0.00019 -3.13787 3.12185 -0.01583 3.11491 -0.03255 -0.00575 3.12997 -2.13205 1.01869 0.00742 -3.12503 2.08842 -1.04403 -3.13155 0.00627 0.00099 3.13882 3.13274 0.00135 0.00014 -3.13125 0.01584 -3.10999 -3.05104 0.10631 3.10847 -0.04856 -0.05830 3.06786 -0.00411 3.14142 3.13338 -0.00428 0.00125 3.14045 -3.13431 0.00490 -0.00202 3.14048 -3.13985 0.00266 -0.00024 -3.13592 3.13106 -0.00462 0.00359 -3.13560 3.14126 0.00207 0.00190 -3.14153 -3.14060 -0.00085 -0.00078 -3.14053 3.13489 -0.00486 0.00003 -0.00004 -0.00014 0.00007 -0.00003 -0.00004 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00008 0.00000 -0.00008 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 -0.00042 0.00025 0.00037 0.00040 0.00191 0.00203 0.00206 0.00029 0.00023 -0.00131 -0.00137 0.00001 0.00064 0.00169 0.00233 -0.00039 -0.00034 -0.00205 -0.00199 0.00027 0.00010 0.00017 0.00000 0.00025 -0.00027 0.00036 -0.00016 0.00001 0.00007 -0.00010 -0.00003 -0.00021 -0.00015 -0.00004 0.00002 0.00063 0.00061 0.00047 0.00045 0.00049 0.00048 0.00000 0.00008 0.00001 0.00009 -0.00005 -0.00001 -0.00007 -0.00003 0.00043 0.00077 -0.00028 0.00007 -0.00060 -0.00093 -0.00007 -0.00041 0.00004 0.00006 -0.00003 -0.00001 0.00008 0.00004 0.00002 -0.00001 0.00006 0.00000 -0.00002 -0.00009 0.00004 0.00006 0.00000 0.00002 -0.00008 -0.00004 -0.00011 -0.00007 -0.00009 -0.00010 -0.00002 -0.00004 0.00003 0.00005 0.00002 0.00004 2.67577 2.62124 2.41236 2.37769 2.78869 2.62883 1.93113 2.64033 2.71080 1.93059 2.67817 2.82289 2.68092 2.66293 2.88407 2.09055 2.08814 2.67577 2.68216 2.60941 2.76045 2.06611 2.65663 2.06943 2.66124 2.06631 2.67350 2.07412 2.66688 2.07248 2.68686 2.06891 2.06959 2.67019 2.07070 2.67590 2.07074 2.07060 2.06390 2.11562 2.05303 2.08732 2.19473 2.01376 2.05468 2.10250 2.06004 2.12048 2.12033 2.02454 2.13811 1.97279 1.90771 1.84348 1.92206 1.93033 1.88407 2.10690 2.09750 2.07875 1.96239 2.15128 2.16747 2.13582 2.15119 1.99590 2.12851 2.09628 2.05829 2.10369 2.04789 2.13160 2.06500 2.08529 2.13288 2.17316 2.16430 1.94526 2.10465 2.08800 2.09053 2.10124 2.08313 2.09877 2.09569 2.09693 2.09056 2.10382 2.08515 2.09421 2.09444 2.09327 2.09547 2.09807 2.09197 2.09313 2.08922 2.09699 2.09698 -0.09103 3.07143 3.13563 0.06025 -1.91566 2.22024 0.19717 0.97637 -1.17092 3.08919 0.04491 -3.06528 -2.84230 0.33070 0.59556 -2.61297 -2.76573 0.30892 0.29750 -2.87531 -2.61977 0.49060 0.04691 -3.11692 -3.11413 0.00523 -3.13913 0.02686 0.02259 -3.09460 -0.00019 -3.13780 3.12175 -0.01586 3.11471 -0.03270 -0.00579 3.12999 -2.13142 1.01930 0.00788 -3.12458 2.08891 -1.04355 -3.13156 0.00635 0.00101 3.13891 3.13269 0.00133 0.00008 -3.13128 0.01627 -3.10921 -3.05132 0.10638 3.10787 -0.04949 -0.05837 3.06745 -0.00407 3.14148 3.13334 -0.00429 0.00133 3.14050 -3.13428 0.00488 -0.00196 3.14047 -3.13987 0.00257 -0.00020 -3.13586 3.13106 -0.00460 0.00351 -3.13565 3.14115 0.00200 0.00182 3.14155 -3.14062 -0.00089 -0.00075 -3.14048 3.13491 -0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000020 0.003740 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.144011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 22 7 10 11 15 8 15 27 10 15 29 7 11 13 14 9 23 24 16 17 12 12 25 18 26 19 28 20 30 21 31 19 32 33 22 34 22 35 36 1.4159 1.3872 1.2766 1.2582 1.4757 1.3911 1.0219 1.3971 1.4347 1.0216 1.4172 1.4938 1.4187 1.4091 1.5262 1.1063 1.105 1.416 1.4193 1.3809 1.4607 1.0933 1.4058 1.0951 1.4083 1.0934 1.4147 1.0976 1.4113 1.0967 1.4218 1.0948 1.0952 1.413 1.0958 1.416 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 15 10 10 15 7 7 11 1 1 6 4 4 4 9 9 23 8 8 16 1 1 5 2 2 6 10 10 11 6 6 18 7 7 19 3 3 4 9 9 20 9 9 21 13 13 19 14 14 18 16 16 22 17 17 22 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 15 27 27 15 29 29 11 13 13 6 14 14 9 23 24 23 24 24 16 17 17 5 12 12 6 12 12 11 25 25 18 26 26 19 28 28 4 5 5 20 30 30 21 31 31 19 32 32 18 33 33 22 34 34 22 35 35 21 36 36 118.2506 121.211 117.6396 119.57 125.7327 115.3957 117.707 120.4639 118.0316 121.495 121.486 115.9989 122.504 113.0266 109.312 105.6227 110.1299 110.5963 107.9479 120.7189 120.1746 119.1045 112.4191 123.2586 124.2027 122.3682 123.255 114.3604 121.9539 120.0959 117.9443 120.533 117.3314 122.1352 118.3163 119.4802 122.2026 124.5237 124.0035 111.4466 120.5858 119.632 119.7819 120.3927 119.3541 120.2506 120.0738 120.1456 119.7802 120.5402 119.4681 119.9916 120.0032 119.9349 120.0618 120.2095 119.8621 119.9274 119.7042 120.1486 120.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 15 15 15 27 27 27 8 8 27 27 15 15 29 29 10 10 29 29 11 11 13 13 7 7 13 13 7 7 11 11 1 1 6 6 4 4 23 23 24 24 8 8 17 17 8 8 16 16 1 1 5 5 2 2 6 6 6 6 26 26 7 7 28 28 9 9 30 30 9 9 31 31 13 13 32 32 16 16 34 34 17 17 35 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 10 10 8 8 8 8 8 8 15 15 15 15 10 10 10 10 15 15 15 15 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 6 14 5 12 9 23 24 9 23 24 3 5 3 5 1 12 1 12 3 4 3 4 1 14 1 14 2 12 2 12 18 26 18 26 19 28 19 28 16 17 16 17 16 17 20 30 20 30 21 31 21 31 11 25 11 25 10 25 10 25 19 32 19 32 18 33 18 33 22 34 22 34 22 35 22 35 14 33 14 33 21 36 21 36 20 36 20 -5.2191 175.9669 179.6472 3.4762 -109.7735 127.1894 11.274 55.8322 -67.2049 176.8797 2.5561 -175.6409 -162.7767 19.0263 34.1226 -149.7488 -158.5619 17.5667 17.068 -164.7238 -149.9847 28.2235 2.6722 -178.5918 -178.4362 0.2998 -179.8736 1.5544 1.2738 -177.2982 -0.0109 -179.7868 178.8686 -0.9072 178.4713 -1.865 -0.3294 179.3342 -122.1574 58.3665 0.4249 -179.0513 119.6576 -59.8186 -179.4249 0.3594 0.0568 179.8411 179.4927 0.0771 0.0081 -179.4075 0.9078 -178.1892 -174.8116 6.0913 178.1021 -2.7823 -3.3402 175.7754 -0.2355 179.9901 179.5293 -0.245 0.0714 179.9347 -179.5826 0.2807 -0.116 179.9361 -179.8999 0.1522 -0.014 -179.6749 179.3963 -0.2646 0.2057 -179.6568 179.9809 0.1184 0.1091 180.0035 -179.943 -0.0486 -0.0447 -179.9391 179.616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,13,14,12,8,9,6,11,7,10,15,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s8;s1s5;s2s6;s10s11;s6;s7;s3s4s5;s9;s9;s13;s14s18;s16;s17;s20s21;s8;s8;s12;s13;s4;s14;s5;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.131804 0.000000 2.413849 6.354851 0.000000 4.092627 7.193526 2.325783 0.000000 2.291481 4.810731 2.325816 2.384336 0.000000 2.460452 2.376257 4.870057 6.379879 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8.406393 3.439501 1.095783 2.180368 5.595204 4.952997 8.974315 10.708500 5.266056 6.338769 6.933727 5.015449 2.509368 10.500377 8.543313 4.346980 0.000000 8.561855 12.367557 7.262070 6.195610 7.964859 10.891376 9.664524 5.463659 3.937510 8.902318 11.185969 10.178726 11.983048 9.625962 7.037523 3.442873 3.443732 11.968046 10.850393 2.180002 2.182670 1.095712 5.938810 5.936879 10.571032 12.929453 6.149085 8.780068 8.258489 4.347675 4.351522 12.918920 11.037176 2.512236 2.512981 0.000000 0.6416064 0.1110417 0.0993810 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10441 LenP2D= 33036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.80D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.676850022005 -988.728811138211 0.948038883794 -989.617962430575 -0.889151292364 -990.020714189176 -0.402751758601 -990.019440480558 0.001273708619 -990.098119141105 -0.078678660548 -990.114695609067 -0.016576467962 -990.116249540743 -0.001553931675 -990.116371969406 -0.000122428663 -990.116396250683 -0.000024281278 -990.116400983633 -0.000004732950 -990.116336238249 0.000064745384 -990.116336140145 0.000000098104 -990.116336750707 -0.000000610562 -990.116336949207 -0.000000198500 -990.116337043232 -0.000000094025 -990.116337046269 -0.000000003037 -990.116337046287 -0.000000000018 -990.116337046309 -0.000000000022 -990.116337046354 -0.000000000045 -990.116337046 20 9.863028132494e+02 -5.552997170833e+03 1.954778668838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98816853e+00 6.79382253e-02 1.03945870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012225156 0.008142795 -0.008348127 0.063100556 0.047426962 -0.035665402 -0.002629911 -0.059170760 0.026716949 0.005578058 -0.011692725 -0.001746330 -0.000256071 0.001897582 0.000773375 0.001835707 0.003993508 -0.001850486 -0.008865500 -0.008505354 0.005539746 0.000431560 0.004348693 0.017525842 0.002463986 0.004477038 0.010794130 -0.032282153 -0.007254752 0.010773336 -0.056316902 -0.042320751 0.032067205 0.016937477 0.010658519 -0.008196072 0.008144956 0.004919727 -0.004260276 -0.002996300 0.000238925 0.001038937 -0.008045566 0.063193891 -0.016549553 -0.003311988 0.003497947 0.000790136 0.008815676 -0.006277204 0.001293574 0.009534234 -0.003904846 -0.001882285 0.001647168 -0.012659773 0.003397761 -0.009722779 0.004452563 -0.004393089 0.004633254 -0.007932516 -0.004768654 -0.005413721 -0.004684727 -0.008437451 0.001894897 -0.003271161 -0.004763839 0.001702070 0.009110827 -0.008167117 -0.005034589 0.003761452 0.000211892 -0.000766271 0.001337433 -0.000168297 0.001850554 0.004456935 -0.001464629 -0.002440598 -0.000042694 0.000808359 -0.000217448 -0.003817393 0.000848381 -0.002001589 0.004626720 0.003662581 0.000784132 -0.000200524 0.001247613 0.003724414 -0.001984582 -0.000585704 0.000214516 -0.002761813 0.000812242 -0.004234340 0.001512245 -0.001690678 0.001506891 -0.003531856 -0.001841174 -0.002489536 -0.002040334 -0.003522896 0.063193891 0.015569317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.137996460342 -990.138019652088 -0.000023191747 -990.138017843093 0.000001808995 -990.138019884046 -0.000002040952 -990.138019929028 -0.000000044982 -990.138019938268 -0.000000009240 -990.138019938701 -0.000000000433 -990.138019938712 -0.000000000011 -990.138019938728 -0.000000000015 -990.138019939 9 9.853628614790e+02 -5.479406119931e+03 1.918389579559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843550 -18.751228 -18.729844 -14.064593 -14.045612 -10.050611 -10.037149 -9.989106 -9.979497 -9.951125 -9.927581 -9.926454 -9.925398 -9.923089 -9.917997 -9.917317 -9.917208 -9.916689 -9.916077 -9.915791 -9.915467 -9.913214 -1.037687 -0.980262 -0.923383 -0.888792 -0.861239 -0.795392 -0.786077 -0.738797 -0.713619 -0.701625 -0.692070 -0.683787 -0.647897 -0.612421 -0.600457 -0.567672 -0.557190 -0.547743 -0.543290 -0.535443 -0.510216 -0.495888 -0.479074 -0.473808 -0.441430 -0.435106 -0.428462 -0.424555 -0.420144 -0.411703 -0.400179 -0.397017 -0.385010 -0.383037 -0.376055 -0.370403 -0.361722 -0.351049 -0.347651 -0.344217 -0.332079 -0.331175 -0.329186 -0.315691 -0.308230 -0.308157 -0.286436 -0.247257 -0.238227 -0.237140 -0.232705 -0.229972 -0.224900 -0.208727 -0.190908 -0.087905 -0.058671 -0.051504 -0.047471 -0.041781 -0.014590 0.018165 0.037300 0.054055 0.073184 0.079257 0.086697 0.095411 0.098889 0.113563 0.116957 0.121433 0.126515 0.127435 0.131408 0.132515 0.139983 0.143416 0.146807 0.151349 0.167767 0.174268 0.176603 0.192493 0.194273 0.208219 0.211426 0.219949 0.226217 0.232816 0.240855 0.251573 0.251812 0.259620 0.262654 0.268518 0.274721 0.278043 0.283162 0.289504 0.294487 0.306438 0.309565 0.317866 0.328092 0.332686 0.333736 0.338017 0.340892 0.345279 0.349011 0.351044 0.354767 0.359834 0.360855 0.365600 0.375231 0.378364 0.380177 0.391320 0.394447 0.397616 0.400031 0.403099 0.407765 0.412060 0.421779 0.425882 0.431462 0.442885 0.451401 0.460163 0.463279 0.473948 0.481729 0.489914 0.501938 0.507932 0.519192 0.527082 0.543134 0.555260 0.570549 0.591860 0.594845 0.603983 0.611651 0.617872 0.622922 0.634603 0.643052 0.649077 0.682494 0.691878 0.701356 0.706101 0.714767 0.727152 0.750422 0.769110 0.778392 0.792286 0.801224 0.812889 0.824318 0.850455 0.856215 0.873260 0.888237 0.896556 0.902304 0.919558 0.944527 0.947961 0.951759 0.957594 0.962399 0.979661 1.003437 1.010589 1.030139 1.037311 1.059877 1.074124 1.093675 1.109376 1.124987 1.126878 1.153626 1.163573 1.194975 1.220422 1.245927 1.263264 1.291660 1.313047 1.349064 1.435028 1.450484 1.468891 1.485625 1.684441 1.706715 1.748694 22.253187 22.299115 22.378206 22.439130 22.503076 22.519285 22.546709 22.556142 22.568116 22.603005 22.646248 22.658701 22.665050 22.669067 22.701946 22.765289 22.766574 31.457282 31.483450 41.506108 41.543840 41.576209 29.114640 29.117277 29.117712 22.044723 22.046040 15.959996 15.957703 15.954578 15.956200 15.957580 15.952031 15.955648 15.956075 15.954224 15.955508 15.954683 15.955133 15.955958 15.952769 15.956103 15.956077 15.954764 2.507538 2.394392 2.591740 2.222338 1.976521 1.590394 1.514790 1.759645 1.638739 1.740405 1.662398 1.607201 1.668509 1.747655 1.666347 1.672107 1.422983 1.593506 1.503517 1.510168 1.645586 1.684207 1.366654 1.108133 1.436596 1.389850 1.326450 1.397232 1.508115 1.349891 1.338021 1.373983 1.379829 1.237858 1.783003 1.618606 1.534400 2.319465 1.805881 1.501207 1.481501 1.221000 1.110465 1.429605 1.598450 1.609626 1.664524 1.812999 1.300596 1.273711 1.841476 1.755031 1.555652 1.869941 2.375572 1.913113 1.571381 1.430418 1.404283 1.661565 2.205848 1.605225 1.809139 2.087635 1.598743 1.751878 1.243908 1.444294 1.687625 1.755097 1.834307 1.220574 1.259528 1.333486 1.338309 1.568654 1.451947 1.312368 1.298874 1.359301 1.277352 1.835390 1.725174 1.515333 1.736915 1.045012 1.641887 1.409576 1.335374 1.234464 1.524342 1.402426 1.363735 1.422973 1.428335 1.274255 1.547617 1.603548 1.509764 1.526785 1.749111 2.019823 1.638718 1.374177 1.377807 2.288214 1.759554 1.664414 1.941722 2.021655 1.793447 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0.90477 0.87958 0.81616 0.05343 0.10100 0.20705 0.51430 0.25699 0.50360 0.22919 0.50710 0.24028 0.50877 0.21070 0.49471 0.20681 0.51004 0.22222 0.49090 0.18442 0.51602 0.25279 0.51373 0.22863 0.51492 0.24931 0.51482 0.24919 0.51586 0.25565 0.51569 0.25502 0.51558 0.25285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.248769 -0.260285 -0.234344 -0.392237 -0.509872 0.188650 0.204775 -0.522790 0.484696 0.419902 0.164620 -0.500479 -0.357466 -0.342241 0.272504 -0.437534 -0.366005 -0.244748 -0.207852 -0.217066 -0.224772 -0.238618 0.228707 0.267209 0.252622 0.280532 0.298487 0.267748 0.324683 0.231193 0.257632 0.235768 0.235997 0.228495 0.229286 0.231572 0.00000 -2.15039575e+00 -1.67255589e-01 -7.57367986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4658 -0.4251 -1.9250 5.8104 -127.2526 -113.3037 -134.7739 -27.1710 4.5474 4.3131 -2.1425 11.8064 -9.6638 -27.1710 4.5474 4.3131 -150.7859 -32.7626 -22.9357 -35.2305 -108.7691 -19.2910 -9.7361 -1.8241 -10.4032 -11.6635 -11191.7149 -1658.2484 -535.6375 -807.2121 161.3655 -254.4769 -121.9835 -53.1181 -137.3218 -2317.6221 -2110.6209 -395.5802 124.3115 45.6172 17.9398 0 -990.1380199 7.866E-9 4.011E-5 -1.5929172,8.7777356,-7.1848185,-20.2009413,3.3808602,3.2066877 C01 [X(C17H14N2O3)] -2.1503957 -0.1672556 -0.757368 @ 0.000014867 0.000058088 0.000011450 -0.000118216 -0.000078134 -0.000013835 -0.000012232 -0.000054656 0.000042946 0.000040598 -0.000046898 0.000005940 -0.000094826 0.000012969 0.000080697 -0.000042390 -0.000044816 -0.000016796 0.000041500 -0.000000027 0.000001999 0.000013273 -0.000004019 -0.000025377 -0.000005926 0.000012738 0.000012085 0.000025340 -0.000101273 -0.000090709 0.000200226 0.000120453 0.000045096 -0.000122338 0.000013670 0.000004260 -0.000000381 0.000022419 -0.000008739 -0.000002510 -0.000015487 0.000004606 0.000015809 0.000119382 -0.000055753 0.000032955 0.000003105 0.000023574 0.000004801 -0.000011046 -0.000007627 0.000014767 -0.000001262 -0.000001210 -0.000015060 -0.000005933 -0.000005385 -0.000010200 -0.000018508 -0.000020114 0.000017485 -0.000000097 0.000004063 -0.000028052 0.000013878 -0.000002856 0.000001708 0.000004926 -0.000006676 0.000001103 0.000005277 0.000002736 0.000032474 0.000005744 0.000020121 0.000004905 -0.000008303 0.000000578 -0.000024094 0.000013411 0.000025245 -0.000001921 0.000005450 -0.000000193 0.000018772 -0.000017832 -0.000019242 -0.000004909 0.000002579 -0.000003474 -0.000000952 -0.000001786 -0.000000949 0.000002753 0.000000014 0.000000197 0.000005396 -0.000000993 -0.000004853 -0.000004108 0.000001351 -0.000000189 0.000002066 -0.000002087 -0.000001750 -0.000002682 -0.000002297 0.000000136 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,13,14,12,8,9,6,11,7,10,15,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s8;s1s5;s2s6;s10s11;s6;s7;s3s4s5;s9;s9;s13;s14s18;s16;s17;s20s21;s8;s8;s12;s13;s4;s14;s5;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000208735 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,20,21,18,19,16,17,13,14,12,8,9,6,11,7,10,15,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s8;s1s5;s2s6;s10s11;s6;s7;s3s4s5;s9;s9;s13;s14s18;s16;s17;s20s21;s8;s8;s12;s13;s4;s14;s5;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15843.inp" -scrdir="/scratch/" chk=000208735-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 000208735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000058 0.082567 0.028843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.5156535862 248 584 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,13,14,12,8,9,6,11,7,10,15,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s8;s1s5;s2s6;s10s11;s6;s7;s3s4s5;s9;s9;s13;s14s18;s16;s17;s20s21;s8;s8;s12;s13;s4;s14;s5;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192217 0.000000 2.868153 6.435788 0.000000 4.098089 7.192853 2.345681 0.000000 2.313958 4.860574 2.379130 2.335194 0.000000 2.471775 2.429615 5.133995 6.376888 4.205667 0.000000 1.415948 3.697951 4.097014 5.513096 3.626935 1.417239 0.000000 5.218718 8.565486 2.878231 1.475740 3.731215 7.596491 6.603414 0.000000 5.840048 9.463853 3.836399 2.503810 4.661314 8.289864 7.178232 1.526194 0.000000 1.387151 3.657003 2.973217 3.661906 1.397129 2.814944 2.405922 4.985384 5.833588 0.000000 2.915788 1.276641 5.249104 6.116206 3.789827 1.493770 2.527165 7.457613 8.307173 2.485009 0.000000 2.435555 2.410085 4.221292 4.784038 2.455136 2.482916 2.817116 6.161949 7.090384 1.380863 1.460671 0.000000 3.744491 2.921446 6.385845 7.757145 5.619889 1.418674 2.431255 8.935939 9.574247 4.231965 2.541298 3.807950 0.000000 2.395801 4.903709 4.617151 6.251963 4.706181 2.478014 1.409143 7.143936 7.529688 3.663621 3.837294 4.223139 2.841895 0.000000 2.857950 6.120445 1.258166 1.391148 1.434688 5.133091 4.249845 2.498153 3.510479 2.520220 4.982128 3.745103 6.495127 5.020878 0.000000 7.199035 10.689425 5.202407 3.616190 5.864794 9.627423 8.547594 2.557749 1.415970 7.107061 9.571292 8.306248 10.926454 8.911558 4.799832 0.000000 5.386752 9.290575 3.819402 3.088153 4.756415 7.828069 6.602295 2.553692 1.419326 5.690852 8.075039 7.024624 9.010925 6.738712 3.678495 2.444285 0.000000 4.213904 4.325417 6.742184 8.309596 6.374658 2.452633 2.799209 9.356453 9.855512 5.053527 3.828801 4.932554 1.405819 2.457573 7.033214 11.229286 9.126087 0.000000 3.686377 5.142390 5.973648 7.646084 5.990235 2.839061 2.418989 8.549059 8.921917 4.823262 4.332469 5.095931 2.449721 1.408269 6.398181 10.298651 8.084157 1.421809 0.000000 8.025468 11.642537 6.261661 4.805379 6.918738 10.446319 9.306601 3.860087 2.458663 8.077859 10.501303 9.308773 11.685962 9.531338 5.906533 1.414732 2.826279 11.882017 10.875624 0.000000 6.444564 10.368217 5.165220 4.416906 6.002986 8.810822 7.554243 3.853213 2.456189 6.859838 9.153373 8.180715 9.913467 7.534527 5.032749 2.822113 1.411250 9.913624 8.802891 2.446337 0.000000 7.699843 11.498022 6.248811 5.131676 6.979866 10.081048 8.868034 4.367954 2.841798 7.972185 10.314991 9.254878 11.226601 8.918849 6.005135 2.448940 2.451048 11.282742 10.198838 1.413016 1.415995 0.000000 6.086218 9.114454 3.709874 2.116940 4.337451 8.375551 7.482142 1.106262 2.171449 5.666164 8.084023 6.715769 9.745662 8.117362 3.251696 2.636301 3.463968 10.255581 9.517310 4.048708 4.627133 4.863308 0.000000 5.076954 8.559118 2.376580 2.068123 3.907413 7.439024 6.387390 1.105002 2.176423 4.997436 7.419959 6.208204 8.724467 6.818408 2.507126 3.279944 2.864853 9.059467 8.198175 4.493410 4.195893 4.862566 1.788359 0.000000 3.415988 2.675479 4.705990 4.900522 2.724816 3.479924 3.909090 6.300509 7.333228 2.148556 2.196747 1.093337 4.713713 5.313628 4.061272 8.449626 7.459628 5.924737 6.170762 9.524625 8.653641 9.617733 6.688468 6.440283 0.000000 4.619352 2.583033 7.229683 8.494758 6.258531 2.153718 3.411840 9.735822 10.440588 4.865442 2.718613 4.152435 1.095100 3.936507 7.257255 11.772025 9.947688 2.193938 3.456895 12.569762 10.875289 12.160494 10.484911 9.560380 4.883964 0.000000 4.410666 7.193249 3.229396 1.021934 2.487086 6.565338 5.807452 2.149746 2.801856 3.833121 6.185359 4.827091 7.957039 6.631179 2.093509 3.678142 3.385630 8.586515 8.001015 4.771701 4.545435 5.134005 2.557254 2.987786 4.837930 8.637484 0.000000 2.588144 5.842906 4.225191 5.907046 4.744452 3.456529 2.167451 6.621289 6.868129 3.969634 4.694314 4.813637 3.934953 1.093444 4.760094 8.240553 5.972166 3.461861 2.195467 8.784207 6.697714 8.103009 7.649667 6.245923 5.876671 5.029232 6.358753 0.000000 3.207683 4.966635 3.220134 2.505846 1.021644 4.779535 4.423331 3.955177 4.927520 2.054271 4.075541 2.639359 6.191976 5.595806 2.113074 5.969790 5.224711 7.081108 6.825775 7.064236 6.442118 7.270836 4.345617 4.328891 2.505803 6.703412 2.335360 5.704970 0.000000 7.756952 11.011996 5.616065 3.859988 6.172258 10.143927 9.144856 2.761574 2.178633 7.496550 9.950574 8.611224 11.487339 9.621082 5.145550 1.097572 3.439693 11.885792 11.023654 2.179139 3.919681 3.441837 2.374765 3.522402 8.625342 12.282012 3.883573 9.011341 6.140049 0.000000 4.428628 8.460362 3.052138 2.929546 4.141653 6.860123 5.588508 2.748206 2.177926 4.895501 7.216114 6.262127 8.004303 5.666375 3.089808 3.436432 1.096711 8.072698 7.010843 3.922949 2.180332 3.446099 3.817091 2.796590 6.810651 8.967272 3.376464 4.887001 4.781353 4.343429 0.000000 5.308461 5.000206 7.804998 9.403505 7.460750 3.444738 3.894003 10.438834 10.917429 6.127323 4.711729 5.919815 2.172748 3.444978 8.124573 12.290571 10.149896 1.094816 2.183215 12.912254 10.889971 12.268629 11.343149 10.121841 6.868198 2.538216 9.676732 4.365963 8.148142 12.963244 9.091453 0.000000 4.561522 6.218224 6.605169 8.348409 6.873664 3.934229 3.413836 9.132149 9.390925 5.789108 5.427604 6.158653 3.440421 2.167967 7.135602 10.753116 8.444925 2.185794 1.095180 11.235317 9.046683 10.457472 10.141005 8.726840 7.239959 4.365590 8.743978 2.529905 7.752428 11.537468 7.371407 2.513027 0.000000 9.078406 12.606015 7.282350 5.711845 7.869846 11.487516 10.372274 4.735694 3.449028 9.070511 11.490446 10.266114 12.740397 10.618903 6.888050 2.179292 3.922033 12.958689 11.962490 1.095760 3.440871 2.179111 4.729339 5.395658 10.420422 13.607988 5.606487 9.876846 7.933588 2.506700 5.018696 13.990235 12.322005 0.000000 6.466722 10.448448 5.549537 5.127914 6.400312 8.721762 7.425381 4.727850 3.447312 7.071477 9.221600 8.391304 9.714008 7.228325 5.522611 3.917884 2.175395 9.578828 8.406392 3.439502 1.095783 2.180368 5.595204 4.952997 8.974315 10.708500 5.266055 6.338769 6.933726 5.015449 2.509367 10.500376 8.543313 4.346980 0.000000 8.561856 12.367558 7.262070 6.195610 7.964858 10.891376 9.664524 5.463660 3.937510 8.902318 11.185969 10.178726 11.983048 9.625962 7.037522 3.442873 3.443732 11.968046 10.850393 2.180002 2.182670 1.095713 5.938810 5.936880 10.571032 12.929453 6.149085 8.780069 8.258489 4.347675 4.351522 12.918920 11.037177 2.512235 2.512982 0.000000 C17H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,20,21,18,19,16,17,13,14,12,8,9,6,11,7,10,15,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s8;s1s5;s2s6;s10s11;s6;s7;s3s4s5;s9;s9;s13;s14s18;s16;s17;s20s21;s8;s8;s12;s13;s4;s14;s5;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6416064 0.1110417 0.0993810 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= 12880 NPrTT= 66934 LenC2= 10441 LenP2D= 33036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.80D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -989.699078758457 -988.739716841056 0.959361917401 -989.651474308968 -0.911757467912 -990.010859841281 -0.359385532312 -990.042805145615 -0.031945304334 -990.131556152232 -0.088751006618 -990.136527518522 -0.004971366289 -990.137862217787 -0.001334699265 -990.137983349321 -0.000121131534 -990.137993597345 -0.000010248024 -990.138028485084 -0.000034887739 -990.138021972869 0.000006512215 -990.138029169878 -0.000007197009 -990.138029313133 -0.000000143255 -990.138029383099 -0.000000069966 -990.138029392801 -0.000000009702 -990.138029393062 -0.000000000261 -990.138029393088 -0.000000000025 -990.138029393111 -0.000000000024 -990.138029393 19 9.853627031777e+02 -5.479405661272e+03 1.918389275115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408995. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.04D+02 1.64D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.99D+02 3.86D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.38D+00 9.19D-02. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.50D-04 3.62D-03. 90 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.39D-07 4.01D-05. 13 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.95D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.01D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.802 -10.485 218.534 -0.942 8.406 111.301 564.647 11.720 452.288 12.084 41.784 205.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2794.900S Thu Nov 9 18:17:37 2017 -18.84356 -18.75122 -18.72984 -14.06459 -14.04560 -10.05061 -10.03716 -9.98911 -9.97950 -9.95113 -9.92759 -9.92646 -9.92540 -9.92309 -9.91800 -9.91732 -9.91721 -9.91669 -9.91609 -9.91580 -9.91547 -9.91322 -1.03769 -0.98026 -0.92338 -0.88879 -0.86124 -0.79539 -0.78607 -0.73880 -0.71362 -0.70163 -0.69207 -0.68379 -0.64790 -0.61242 -0.60046 -0.56767 -0.55719 -0.54774 -0.54329 -0.53545 -0.51022 -0.49589 -0.47908 -0.47380 -0.44143 -0.43511 -0.42847 -0.42456 -0.42015 -0.41170 -0.40018 -0.39702 -0.38501 -0.38305 -0.37606 -0.37040 -0.36173 -0.35105 -0.34765 -0.34422 -0.33208 -0.33118 -0.32920 -0.31569 -0.30823 -0.30816 -0.28644 -0.24725 -0.23823 -0.23714 -0.23270 -0.22997 -0.22490 -0.20873 -0.19091 -0.08791 -0.05867 -0.05151 -0.04748 -0.04178 -0.01459 0.01816 0.03730 0.05404 0.07318 0.07926 0.08669 0.09541 0.09889 0.11357 0.11696 0.12143 0.12650 0.12743 0.13139 0.13251 0.13997 0.14342 0.14681 0.15134 0.16777 0.17427 0.17660 0.19247 0.19426 0.20821 0.21141 0.21994 0.22622 0.23277 0.24083 0.25156 0.25182 0.25959 0.26262 0.26851 0.27469 0.27804 0.28310 0.28948 0.29445 0.30642 0.30955 0.31785 0.32810 0.33268 0.33373 0.33804 0.34086 0.34523 0.34899 0.35104 0.35475 0.35981 0.36084 0.36559 0.37521 0.37837 0.38015 0.39129 0.39440 0.39759 0.39999 0.40309 0.40776 0.41205 0.42178 0.42587 0.43148 0.44288 0.45144 0.46016 0.46327 0.47394 0.48174 0.48989 0.50194 0.50794 0.51917 0.52708 0.54313 0.55524 0.57053 0.59188 0.59485 0.60398 0.61166 0.61786 0.62291 0.63462 0.64307 0.64919 0.68250 0.69187 0.70136 0.70610 0.71478 0.72718 0.75041 0.76909 0.77837 0.79226 0.80124 0.81287 0.82431 0.85044 0.85621 0.87326 0.88823 0.89655 0.90229 0.91954 0.94451 0.94796 0.95176 0.95759 0.96235 0.97965 1.00342 1.01061 1.03013 1.03731 1.05985 1.07412 1.09364 1.10936 1.12497 1.12686 1.15354 1.16356 1.19496 1.22040 1.24591 1.26326 1.29166 1.31305 1.34906 1.43505 1.45048 1.46888 1.48564 1.68444 1.70671 1.74868 22.25318 22.29911 22.37821 22.43912 22.50307 22.51928 22.54671 22.55614 22.56811 22.60300 22.64624 22.65870 22.66504 22.66906 22.70194 22.76529 22.76657 31.45729 31.48345 41.50610 41.54384 41.57622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.248706 -0.260279 -0.234353 -0.392161 -0.509912 0.188676 0.204772 -0.522814 0.484386 0.419762 0.164615 -0.500429 -0.357467 -0.342281 0.272517 -0.437526 -0.365656 -0.244720 -0.207832 -0.217059 -0.224820 -0.238563 0.228719 0.267232 0.252596 0.280554 0.298467 0.267758 0.324684 0.231178 0.257559 0.235765 0.235997 0.228501 0.229296 0.231542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.248706 -0.260279 -0.234353 -0.093694 -0.185228 0.188676 0.204772 -0.026863 0.484386 0.419762 0.164615 -0.247832 -0.076913 -0.074522 0.272517 -0.206348 -0.108097 -0.008955 0.028164 0.011442 0.004476 -0.007021 0.00000 2.15702032e+00 2.84155600e-01 -7.02015923e-01 3.11802389e+02 -1.04848772e+01 2.18533644e+02 -9.41592570e-01 8.40608553e+00 1.11300510e+02 -3.4210 -0.0010 -0.0009 -0.0007 2.6488 6.8209 11.0059 22.6927 27.8035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4800 22.6775 27.7342 47.9985 55.1693 78.0614 115.2554 153.3626 171.2767 178.1997 210.0062 228.1753 269.7183 282.0254 308.8630 325.4541 400.6644 404.1106 427.4484 457.6157 477.7529 482.1691 503.3671 516.4702 531.7920 543.2281 577.2483 597.7138 616.6360 630.1062 661.6066 674.7513 686.1125 707.2500 729.7138 754.3064 758.0019 763.6494 781.2551 811.2548 842.6675 845.4809 858.3822 884.3664 913.0428 927.4996 942.9847 972.1224 981.1667 989.8916 999.0489 1001.2188 1014.6191 1023.0664 1026.4808 1067.6638 1076.0292 1090.1580 1128.0405 1162.2273 1173.4963 1185.7958 1192.3604 1199.5521 1213.4110 1227.0749 1240.7569 1249.4515 1308.8211 1323.7425 1349.3141 1356.4464 1386.7290 1398.6345 1439.8986 1442.5638 1446.7048 1460.6710 1465.1990 1481.7162 1485.8283 1561.8399 1581.1180 1595.5683 1614.7277 1620.6971 1628.8895 1666.9710 3000.6997 3063.1694 3115.3013 3124.9752 3136.1033 3139.3779 3147.7664 3152.7855 3164.5483 3166.5125 3172.0059 3178.5190 3540.3560 3550.0926 5.3005 6.8081 4.0850 7.2908 5.5152 6.2112 5.3870 5.1792 5.4929 4.0618 6.1481 5.3331 6.3507 5.5729 5.0247 3.9684 3.1640 2.8193 3.2168 4.1338 2.6721 1.9469 5.9355 3.6211 1.4801 4.8635 4.8885 4.1909 6.3328 6.2131 3.1906 5.0690 7.8450 1.8240 5.1701 2.7328 2.2507 3.6695 1.3702 3.9314 1.7548 5.4498 1.2483 1.4513 2.3144 1.8792 4.7711 1.3671 1.3916 6.0298 1.3401 1.3283 2.5157 2.1214 2.2361 4.1392 3.3538 1.6476 1.6546 1.2239 1.0554 1.4054 1.4993 2.4003 2.6021 1.5103 1.2999 1.7918 2.4294 1.2910 6.0724 1.4509 5.5339 9.1930 1.7963 1.9582 2.6912 2.5207 1.1708 1.9387 2.0385 7.6205 7.5866 6.0475 6.0276 7.1671 8.1167 6.4653 1.0616 1.1008 1.0877 1.0864 1.0913 1.0861 1.0961 1.0905 1.1015 1.0962 1.0926 1.0991 1.0776 1.0766 0.0003 0.0021 0.0019 0.0099 0.0099 0.0223 0.0422 0.0718 0.0949 0.0760 0.1598 0.1636 0.2722 0.2612 0.2824 0.2477 0.2993 0.2713 0.3463 0.5100 0.3593 0.2667 0.8861 0.5691 0.2466 0.8456 0.9597 0.8822 1.4187 1.4534 0.8229 1.3598 2.1759 0.5376 1.6220 0.9161 0.7619 1.2608 0.4928 1.5245 0.7341 2.2953 0.5419 0.6688 1.1368 0.9525 2.4996 0.7612 0.7893 3.4812 0.7880 0.7845 1.5259 1.3082 1.3882 2.7799 2.2879 1.1537 1.2405 0.9740 0.8563 1.1643 1.2559 2.0349 2.2573 1.3399 1.1790 1.6481 2.4520 1.3328 6.5139 1.5729 6.2699 10.5953 2.1943 2.4009 3.3186 3.1687 1.4809 2.5078 2.6515 10.9523 11.1745 9.0710 9.2596 11.0916 12.6886 10.5852 5.6318 6.0856 6.2197 6.2505 6.3238 6.3070 6.3990 6.3864 6.4994 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