Gaussian 09 GINC-KIMIK2025 CBGUSER 000291759 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1528999999998 0 1 AuxInfo=1/0/N:21,20,14,19,18,9,13,10,8,17,12,11,16,15,7,6,3,5,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s8;s7s10;s9;s10;s1s4s12;s3s5s11;s2s6s13;s1;s2;s18;s19;s9;s9;s13;s13;s7;s14;s14;s14;s18;s18;s19;s19;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2123.inp" -scrdir="/scratch/" chk=000291759.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 000291759 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 15 18 17 19 16 34 15 16 17 11 12 26 9 10 11 13 22 23 12 14 16 15 17 24 25 27 28 29 20 30 31 21 32 33 35 36 37 38 39 40 1.3823 1.4651 1.3772 1.4624 1.3862 0.995 1.2079 1.2081 1.2088 1.3899 1.3887 1.0106 1.4843 1.4198 1.4204 1.5337 1.1146 1.114 1.4203 1.4737 1.458 1.4651 1.5013 1.1187 1.1112 1.1011 1.1006 1.1061 1.5131 1.1054 1.1049 1.5145 1.1044 1.1052 1.0968 1.101 1.0976 1.1007 1.0978 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 17 16 11 11 12 9 9 10 8 8 8 13 13 22 8 8 12 7 7 8 7 7 10 9 9 9 17 17 24 10 10 10 27 27 28 1 1 4 3 3 5 2 2 6 1 1 1 20 20 30 2 2 2 21 21 32 18 18 18 35 35 36 19 19 19 38 38 39 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 34 12 26 26 10 11 11 13 22 23 22 23 23 12 14 14 8 16 16 10 15 15 17 24 25 24 25 25 27 28 29 28 29 29 4 12 12 5 11 11 6 13 13 20 30 31 30 31 31 21 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 117.8324 118.1821 112.2876 108.5183 125.7752 125.7064 126.7266 126.1335 107.1314 111.6664 109.9669 110.7342 109.3777 109.8917 104.9869 107.0759 127.2269 125.6969 108.5995 123.0225 128.3778 108.6742 123.3574 127.9683 111.1171 110.0815 111.217 109.7023 109.5051 105.0408 111.6362 111.7786 112.0055 107.2527 106.7973 107.0641 122.1659 108.9565 128.8746 119.3103 110.0647 130.6227 121.9811 108.3295 129.6784 109.7667 100.6403 108.4087 113.4615 112.7792 111.0046 109.8245 108.5453 100.8068 112.6466 113.2892 110.9992 111.4622 111.2606 111.7537 107.3124 107.7204 107.0953 111.1077 111.5074 111.559 107.0605 107.5229 107.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 19 19 17 17 17 34 34 12 12 26 26 11 11 26 26 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 8 22 22 22 23 23 23 8 8 14 14 8 8 8 12 12 12 7 7 8 8 7 7 10 10 9 9 24 24 25 25 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 18 18 18 17 17 19 19 19 16 16 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 4 12 20 30 31 6 13 21 32 33 5 11 8 16 8 16 10 15 10 15 13 22 23 13 22 23 12 14 12 14 7 16 7 16 17 24 25 17 24 25 17 24 25 7 15 7 15 27 28 29 27 28 29 3 5 3 5 1 4 1 4 2 6 2 6 2 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2.2731 -178.3107 77.7513 -162.3824 -45.8367 -2.5955 178.4967 -77.2588 46.2909 162.9604 -0.4973 179.9847 -0.2598 179.5894 179.635 -0.5158 0.1735 -179.7788 -179.7213 0.3264 113.2599 -125.1268 -9.5497 -67.9426 53.6708 169.2478 178.8478 -0.9499 -0.136 -179.9336 -178.7471 1.4142 0.2444 -179.5943 -165.1215 73.1437 -42.8532 72.9251 -48.8097 -164.8065 -41.8326 -163.5674 80.4358 -0.0204 179.929 179.7811 -0.2694 63.3419 -56.7953 -176.9471 -116.4199 123.443 3.2911 4.9619 -174.4843 -175.2204 5.3333 0.9642 -179.6705 -178.9785 0.3868 -175.2144 5.9893 -53.2587 127.945 61.5299 -117.2664 171.4442 -68.815 50.8466 59.7375 179.4782 -60.8602 -67.5675 52.1732 171.8348 68.9924 -50.3569 -171.0383 -52.1217 -171.4709 67.8477 -179.1582 61.4925 -59.1889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10924 LenP2D= 34287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.08D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00268 0.00526 0.00587 0.00720 0.00819 0.00850 0.01079 0.01102 0.01229 0.01304 0.01463 0.01539 0.01653 0.01664 0.01827 0.01888 0.01912 0.02009 0.03213 0.04033 0.04086 0.04396 0.05093 0.05117 0.05296 0.05482 0.05577 0.05594 0.05675 0.05693 0.05799 0.05853 0.05866 0.06125 0.07410 0.07433 0.09340 0.09441 0.11597 0.11648 0.12761 0.12863 0.13768 0.13793 0.14828 0.15974 0.15992 0.16000 0.16001 0.16001 0.16007 0.16026 0.16037 0.16092 0.16110 0.21202 0.21994 0.22090 0.22198 0.23639 0.23903 0.24849 0.24973 0.24999 0.25000 0.25001 0.25001 0.25006 0.25045 0.25194 0.26021 0.27022 0.28025 0.29675 0.30934 0.31064 0.31758 0.32082 0.32187 0.32457 0.32492 0.33041 0.33098 0.33132 0.33176 0.33231 0.33564 0.33586 0.33610 0.33688 0.33937 0.34033 0.34125 0.34296 0.34467 0.35309 0.36156 0.36491 0.37183 0.37602 0.39273 0.39732 0.42863 0.45759 0.45989 0.46681 0.48458 0.48777 0.49081 0.50321 0.85490 1.00840 1.01230 RFO step: Lambda=-1.09867423D-07. 1 2 0.00111137 0.00000056 0.00000034 0.00000011 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 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.66525 2.82335 2.64256 2.82816 2.67630 1.87740 2.37621 2.37681 2.36853 2.62436 2.62341 1.92820 2.85046 2.70821 2.69043 2.92732 2.08727 2.08573 2.69049 2.84716 2.74902 2.76777 2.87189 2.08802 2.09189 2.09093 2.09002 2.08005 2.89353 2.08223 2.08637 2.89387 2.08698 2.08221 2.08989 2.08399 2.08572 2.08417 2.08564 2.09019 2.03045 2.03477 1.89905 1.90788 2.19269 2.18261 2.20508 2.21109 1.86701 1.95944 1.92546 1.91883 1.88645 1.90517 1.86582 1.86767 2.20556 2.20991 1.89120 2.12760 2.26430 1.89101 2.11683 2.27535 1.95682 1.92461 1.93884 1.89340 1.88759 1.85925 1.93785 1.94178 1.93387 1.86566 1.88870 1.89361 2.15190 1.92065 2.21061 2.12559 1.93842 2.21917 2.15251 1.92312 2.20746 1.93344 1.80982 1.89150 1.95777 1.94262 1.92343 1.93200 1.89553 1.80800 1.94242 1.95602 1.92470 1.91353 1.93370 1.93771 1.88727 1.88861 1.90175 1.93411 1.93506 1.91540 1.90050 1.88792 1.88967 0.02820 -3.12086 1.51484 -2.66480 -0.62105 -0.02287 3.13197 -1.50542 0.63198 2.67807 0.00179 -3.13855 -0.00320 -3.13105 3.13616 0.00831 0.00301 -3.13803 -3.13636 0.00579 1.83806 -2.33989 -0.28639 -1.29880 0.80643 2.85994 -3.13791 0.01313 -0.00029 -3.13243 3.13972 -0.01705 0.00211 3.12853 -3.02323 1.14823 -0.90896 1.13234 -0.97938 -3.03657 -0.89101 -3.00272 1.22327 -0.00164 3.13933 3.13047 -0.01175 1.08125 -0.99435 -3.10256 -2.04908 2.15850 0.05029 0.02994 -3.11032 -3.09469 0.04824 0.01439 -3.13498 -3.12651 0.00731 -3.07201 0.08335 -0.94238 2.21298 1.06764 -2.06019 3.06179 -1.13972 0.97594 1.04865 3.13033 -1.03720 -1.11559 0.96609 3.08175 1.14416 -0.96840 -3.05510 -0.96564 -3.07821 1.11828 -3.13011 1.04051 -1.04618 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00001 -0.00008 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00001 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0.00019 -0.00056 -0.00140 -0.00067 -0.00151 -0.00074 -0.00158 -0.00031 -0.00026 -0.00024 -0.00019 -0.00015 -0.00013 -0.00029 -0.00024 -0.00022 0.00023 0.00014 0.00028 0.00022 0.00014 0.00028 0.00016 0.00008 0.00022 2.66526 2.82330 2.64258 2.82809 2.67624 1.87742 2.37620 2.37682 2.36849 2.62438 2.62345 1.92818 2.85049 2.70819 2.69047 2.92734 2.08731 2.08572 2.69049 2.84716 2.74892 2.76772 2.87179 2.08805 2.09189 2.09091 2.09001 2.08003 2.89353 2.08225 2.08637 2.89385 2.08698 2.08223 2.08989 2.08396 2.08569 2.08413 2.08561 2.09019 2.03047 2.03479 1.89893 1.90786 2.19272 2.18261 2.20505 2.21114 1.86698 1.95952 1.92553 1.91879 1.88643 1.90510 1.86579 1.86771 2.20552 2.20991 1.89122 2.12755 2.26432 1.89101 2.11684 2.27533 1.95682 1.92452 1.93894 1.89340 1.88765 1.85916 1.93782 1.94178 1.93390 1.86565 1.88876 1.89355 2.15182 1.92063 2.21071 2.12553 1.93835 2.21930 2.15245 1.92310 2.20755 1.93352 1.80968 1.89146 1.95777 1.94264 1.92348 1.93211 1.89548 1.80788 1.94241 1.95603 1.92475 1.91353 1.93371 1.93768 1.88730 1.88857 1.90177 1.93415 1.93504 1.91530 1.90055 1.88799 1.88962 0.02809 -3.12062 1.51424 -2.66544 -0.62171 -0.02261 3.13142 -1.50380 0.63362 2.67968 0.00163 -3.13889 -0.00278 -3.13070 3.13616 0.00824 0.00227 -3.13851 -3.13669 0.00572 1.83769 -2.34019 -0.28669 -1.29907 0.80624 2.85973 -3.13834 0.01292 -0.00080 -3.13272 3.13970 -0.01698 0.00218 3.12868 -3.02345 1.14808 -0.90901 1.13200 -0.97965 -3.03675 -0.89127 -3.00292 1.22317 -0.00087 3.13981 3.13102 -0.01148 1.08001 -0.99556 -3.10372 -2.05006 2.15755 0.04939 0.03007 -3.11037 -3.09464 0.04810 0.01391 -3.13510 -3.12667 0.00750 -3.07256 0.08195 -0.94305 2.21147 1.06690 -2.06177 3.06148 -1.13998 0.97570 1.04845 3.13018 -1.03733 -1.11587 0.96585 3.08153 1.14439 -0.96826 -3.05482 -0.96542 -3.07807 1.11856 -3.12994 1.04059 -1.04596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.004214 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.238507e-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 R39 R40 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 15 18 17 19 16 34 15 16 17 11 12 26 9 10 11 13 22 23 12 14 16 15 17 24 25 27 28 29 20 30 31 21 32 33 35 36 37 38 39 40 1.4104 1.4941 1.3984 1.4966 1.4162 0.9935 1.2574 1.2578 1.2534 1.3888 1.3882 1.0204 1.5084 1.4331 1.4237 1.5491 1.1045 1.1037 1.4237 1.5067 1.4547 1.4646 1.5197 1.1049 1.107 1.1065 1.106 1.1007 1.5312 1.1019 1.1041 1.5314 1.1044 1.1019 1.1059 1.1028 1.1037 1.1029 1.1037 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 17 16 11 11 12 9 9 10 8 8 8 13 13 22 8 8 12 7 7 8 7 7 10 9 9 9 17 17 24 10 10 10 27 27 28 1 1 4 3 3 5 2 2 6 1 1 1 20 20 30 2 2 2 21 21 32 18 18 18 35 35 36 19 19 19 38 38 39 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 34 12 26 26 10 11 11 13 22 23 22 23 23 12 14 14 8 16 16 10 15 15 17 24 25 24 25 25 27 28 29 28 29 29 4 12 12 5 11 11 6 13 13 20 30 31 30 31 31 21 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 116.3362 116.5837 108.8074 109.3136 125.6317 125.0546 126.3417 126.6859 106.972 112.2677 110.3205 109.9408 108.0857 109.158 106.9035 107.0097 126.3692 126.6186 108.3575 121.9022 129.7346 108.3469 121.2852 130.3678 112.1175 110.2718 111.0872 108.4839 108.1507 106.5271 111.0308 111.2559 110.8027 106.8944 108.2144 108.4958 123.2951 110.0449 126.6584 121.7876 111.0633 127.1491 123.33 110.1868 126.4783 110.7778 103.6949 108.375 112.1719 111.3039 110.2042 110.6953 108.6058 103.5907 111.2927 112.0718 110.2774 109.6372 110.7927 111.0226 108.1327 108.2094 108.9624 110.8164 110.8707 109.7443 108.8904 108.1697 108.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 19 19 17 17 17 34 34 12 12 26 26 11 11 26 26 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 8 22 22 22 23 23 23 8 8 14 14 8 8 8 12 12 12 7 7 8 8 7 7 10 10 9 9 24 24 25 25 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 18 18 18 17 17 19 19 19 16 16 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 12 20 30 31 6 13 21 32 33 5 11 8 16 8 16 10 15 10 15 13 22 23 13 22 23 12 14 12 14 7 16 7 16 17 24 25 17 24 25 17 24 25 7 15 7 15 27 28 29 27 28 29 3 5 3 5 1 4 1 4 2 6 2 6 2 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 1.6156 -178.8122 86.794 -152.6815 -35.5836 -1.3103 179.4488 -86.254 36.2097 153.442 0.1028 -179.8256 -0.1831 -179.3957 179.6887 0.4761 0.1726 -179.7956 -179.7001 0.3317 105.313 -134.0661 -16.4087 -74.4156 46.2053 163.8627 -179.7889 0.7525 -0.0164 -179.475 179.8925 -0.9767 0.121 179.2518 -173.2184 65.789 -52.0796 64.8785 -56.1141 -173.9826 -51.0508 -172.0434 70.088 -0.0941 179.8702 179.3628 -0.673 61.9513 -56.9719 -177.7634 -117.4036 123.6732 2.8816 1.7157 -178.2079 -177.3125 2.7638 0.8247 -179.621 -179.1356 0.4186 -176.0131 4.7756 -53.9945 126.7943 61.1711 -118.0401 175.4276 -65.301 55.9174 60.083 179.3544 -59.4271 -63.9185 55.3529 176.5713 65.5554 -55.4854 -175.0444 -55.3274 -176.3682 64.0728 -179.342 59.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 278.1528999999998 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7.462599 2.582927 12.115588 1.104383 12.929731 2.189299 5.213166 4.895179 4.527358 4.299675 9.394649 7.098683 6.387728 8.132157 12.620689 12.088003 0.000000 11.007306 2.056425 8.869261 10.574874 6.898742 3.758205 8.800245 6.945756 5.773083 7.815091 7.670305 8.894859 4.420981 7.893067 10.143831 7.645721 3.282917 12.357996 1.101857 13.337064 2.197110 6.042950 5.886587 4.591664 4.464043 9.578643 8.076112 7.071591 8.825317 12.729497 12.317941 1.810305 0.000000 5.768587 7.148846 0.993478 7.324200 2.402516 7.352313 3.691943 4.538596 5.206344 5.498586 3.222612 5.061466 5.461300 6.981142 6.095097 1.974820 6.640298 7.067786 8.444985 7.680125 8.408620 4.924364 6.250679 4.666105 5.936115 3.405894 7.359898 7.378620 7.589728 6.981172 7.824369 9.032503 9.011288 0.000000 3.443214 12.449382 7.805197 4.173156 9.492482 11.996621 5.962791 7.746520 9.199961 6.739934 7.310918 5.513981 10.137436 7.197324 4.217138 8.258230 11.548028 2.169278 13.875087 1.105922 14.626709 9.649479 9.394029 10.253012 9.875747 5.558399 7.670852 8.069692 6.492311 2.538158 2.551309 13.957863 14.338126 8.647577 0.000000 2.797549 11.201369 7.085019 2.918294 8.453686 10.527682 4.949083 6.412965 7.791133 5.338076 6.189376 4.283123 8.860685 5.677866 3.065079 7.279946 10.195927 2.181645 12.576172 1.102802 13.331195 8.229136 7.873341 9.097019 8.662525 4.802495 6.023615 6.632870 5.000238 3.110721 2.512999 12.570679 13.108675 7.992893 1.788398 0.000000 2.727136 11.492428 6.334748 4.064423 8.075736 10.968145 4.776024 6.665757 8.113124 5.888827 6.061056 4.617494 9.130168 6.619294 3.653242 6.859880 10.543904 2.185235 12.917843 1.103715 13.523997 8.408739 8.417924 9.155313 9.035884 4.284911 7.008483 7.570249 6.151566 2.553955 3.107394 13.043829 13.462726 7.135451 1.790005 1.795938 0.000000 11.031271 2.800292 8.064833 10.836592 5.757446 2.899658 8.494987 6.554023 5.163598 7.735855 7.148912 8.820493 4.337433 8.041183 10.240124 6.806805 3.059498 12.494404 2.182174 13.211989 1.102896 4.836543 5.373205 4.353238 5.074570 9.247287 7.917758 7.553938 9.121769 12.910073 12.686251 2.513412 3.110277 8.037060 14.292925 12.939879 13.115145 0.000000 11.231661 2.721559 8.062629 11.232886 5.897191 4.037062 8.723186 7.028932 5.833560 8.229097 7.423261 9.167943 4.647166 8.676103 10.562619 6.942617 3.632542 12.681697 2.183448 13.560763 1.103675 5.665665 6.249267 4.364745 5.178783 9.377330 8.769164 8.111127 9.710781 12.967364 12.862102 3.106254 2.551481 7.945447 14.615291 13.414769 13.477980 1.795177 0.000000 12.374921 3.445571 9.522686 12.092912 7.277332 4.167152 9.912607 7.982362 6.618971 9.077238 8.610258 10.181373 5.565364 9.266984 11.557700 8.299234 4.213143 13.811419 2.170928 14.630847 1.106081 6.461050 6.758843 5.592242 6.057941 10.663727 9.215363 8.623946 10.307050 14.199243 13.920404 2.554175 2.537647 9.476259 15.690783 14.371962 14.601623 1.789021 1.790789 0.000000 0.6209858 0.1166515 0.1027296 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10854 LenP2D= 33957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.56D-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= 230 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.21351598071 -1049.37017498046 -0.156658999753 -1049.49013418655 -0.119959206089 -1048.70008317394 0.790051012616 -1049.66380269350 -0.963719519568 -1049.72418033484 -0.060377641335 -1049.72835681307 -0.004176478228 -1049.72872842107 -0.000371608005 -1049.72876576846 -0.000037347393 -1049.72877414583 -0.000008377364 -1049.72872343664 0.000050709191 -1049.72872364688 -0.000000210240 -1049.72872366547 -0.000000018591 -1049.72872376976 -0.000000104292 -1049.72872378879 -0.000000019032 -1049.72872378900 -0.000000000209 -1049.72872378905 -0.000000000050 -1049.72872378904 0.000000000007 -1049.72872379 18 1.045960299023e+03 -5.800801284509e+03 2.032954431238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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. 8.88750846e-01 -5.28522844e-01 -9.80878369e-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 37 38 39 40 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005287112 -0.017469657 -0.013864012 0.006149928 -0.001604776 -0.020399732 0.027661602 -0.012027836 -0.013203192 0.016893763 0.060565696 0.042477124 -0.077191411 -0.011602662 0.006377250 -0.013064483 0.005932213 0.067914276 -0.006037715 0.005485405 0.006079248 0.007372344 -0.006685174 -0.002940745 -0.006574311 -0.001883946 0.013806282 0.009394370 -0.008877992 -0.009848621 -0.004885145 0.001352283 0.001174670 -0.003367449 0.003202952 0.003577362 0.005416728 -0.006885897 -0.006457754 0.003656671 0.017302781 0.012293053 -0.023829525 -0.049374947 -0.033381349 0.059384379 0.014287967 0.000331690 0.013803673 -0.003860764 -0.054568640 0.001601433 -0.000690566 -0.010198715 -0.002731404 0.007570591 -0.006583873 0.005266563 0.000084367 0.010614589 -0.004476751 -0.007427538 0.006374074 -0.000456296 0.003862566 -0.003295039 0.001315607 -0.002194330 -0.005703908 -0.001107734 0.006786532 0.006509205 -0.002415215 -0.000138898 0.003242795 0.005301608 -0.003958156 -0.004631032 -0.002563194 -0.000863279 0.003192378 -0.003894018 0.001595439 -0.000274201 -0.002173642 -0.002776242 -0.001302381 0.006291447 0.003961395 0.002420482 0.002981762 -0.000272480 0.000179315 -0.003349299 0.000319506 0.000371627 -0.006130758 0.001032487 0.004331550 -0.002156764 0.004111937 0.002939213 0.005493634 0.001233161 -0.001924602 -0.000921703 0.002238192 0.000111345 -0.000764610 -0.004753052 -0.002453407 0.000830765 0.001126341 0.002039604 0.000614876 -0.001227925 -0.005102478 -0.006052616 0.002524306 -0.000223452 0.077191411 0.016391145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.74903852171 -1049.74907698844 -0.000038466728 -1049.74907653057 0.000000457871 -1049.74907720853 -0.000000677962 -1049.74907725737 -0.000000048840 -1049.74907727774 -0.000000020371 -1049.74907727818 -0.000000000441 -1049.74907727828 -0.000000000095 -1049.74907727829 -0.000000000010 -1049.74907727830 -0.000000000010 -1049.74907728 10 1.044900504740e+03 -5.753107198917e+03 2.009758007462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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 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 -18.816682 -18.810344 -18.797348 -18.771029 -18.765184 -18.754885 -14.063481 -10.046687 -10.038977 -10.022526 -9.962639 -9.959128 -9.959070 -9.951560 -9.926009 -9.923972 -9.909402 -9.903771 -9.898689 -9.891611 -9.889694 -1.019113 -1.009230 -0.998909 -0.940159 -0.934176 -0.922654 -0.921986 -0.755140 -0.732236 -0.715060 -0.699735 -0.685192 -0.647272 -0.634549 -0.618418 -0.584250 -0.567968 -0.543426 -0.517919 -0.500429 -0.495607 -0.487004 -0.465070 -0.447568 -0.435179 -0.428711 -0.420565 -0.417301 -0.413145 -0.410173 -0.403813 -0.396768 -0.388955 -0.382215 -0.377598 -0.365646 -0.361604 -0.353759 -0.352279 -0.351045 -0.347116 -0.342166 -0.335108 -0.333439 -0.326745 -0.325784 -0.314654 -0.302492 -0.299483 -0.287169 -0.281398 -0.261552 -0.249634 -0.243858 -0.235670 -0.226906 -0.220575 -0.217402 -0.102157 -0.050289 -0.038868 0.026990 0.041758 0.042840 0.049821 0.063463 0.081364 0.087040 0.096028 0.098072 0.103046 0.108094 0.116197 0.120021 0.125506 0.134098 0.138727 0.144823 0.148421 0.149633 0.155326 0.158855 0.161968 0.164804 0.172706 0.176746 0.183726 0.187020 0.187917 0.193893 0.196988 0.200460 0.205789 0.209184 0.228486 0.234159 0.237458 0.247777 0.253046 0.257935 0.260226 0.261775 0.269005 0.272740 0.277473 0.280105 0.283225 0.288304 0.291551 0.298626 0.306760 0.311468 0.318851 0.327516 0.331540 0.341227 0.349071 0.350370 0.358870 0.366447 0.375735 0.390829 0.397858 0.411366 0.423551 0.426433 0.427739 0.436364 0.443321 0.448106 0.464249 0.468072 0.480950 0.494783 0.497679 0.505692 0.517491 0.523328 0.527607 0.534594 0.551379 0.558097 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13239 0.85932 0.94657 0.90233 1.00783 1.20356 1.20501 0.22061 0.41720 0.41232 1.13242 0.85927 0.95217 0.89814 1.00486 1.23757 1.16865 0.19415 0.45474 0.36173 1.13235 0.85941 0.94930 0.89533 1.17879 1.08527 1.18367 0.42248 0.32321 0.43013 1.13253 0.85916 0.97494 0.86127 1.26713 1.04187 1.06683 0.41503 0.26894 0.35721 1.13253 0.85915 0.97478 0.86502 1.04962 1.20548 1.11808 0.22760 0.40769 0.40720 1.13253 0.85917 0.97562 0.85807 1.27654 1.03237 1.06887 0.41643 0.38446 0.24199 1.15915 0.83107 0.83182 0.73379 1.00313 1.03276 1.08065 0.16299 0.23794 0.33931 1.17436 0.81388 0.75016 0.43709 0.91653 0.85410 0.82167 -0.15603 0.01262 0.09234 1.17421 0.81419 0.71781 0.70422 0.85018 0.94908 0.89384 0.08885 0.20865 0.13594 1.17437 0.81387 0.74966 0.44586 0.88009 0.87659 0.82998 -0.03303 0.02592 0.12344 1.17425 0.81398 0.75196 0.37747 0.81230 0.90833 0.89640 -0.02212 0.06071 0.15370 1.17428 0.81392 0.75350 0.38706 0.92421 0.82417 0.85770 -0.00303 0.03640 0.13803 1.17424 0.81411 0.72591 0.66165 0.84171 0.93659 0.90838 0.09013 0.22687 0.15888 1.17415 0.81432 0.72044 0.72888 0.95561 0.88804 0.90202 0.26107 0.18275 0.19797 1.17457 0.81380 0.79682 0.23934 0.87814 0.81569 0.76786 0.09167 0.11825 0.13501 1.17459 0.81381 0.79877 0.24463 0.83580 0.84678 0.77413 0.09649 0.15920 0.16382 1.17469 0.81396 0.80831 0.24867 0.88688 0.71411 0.81966 0.04655 0.16967 0.05829 1.17445 0.81419 0.75108 0.60438 0.67025 0.95887 0.94227 0.03926 0.15590 0.14279 1.17445 0.81421 0.75083 0.60458 0.67298 0.92231 0.97772 0.04637 0.12281 0.17766 1.17423 0.81440 0.72806 0.67374 0.90375 0.92052 0.89377 0.18175 0.20401 0.16736 1.17423 0.81441 0.72814 0.67346 0.90404 0.87629 0.93737 0.18103 0.13984 0.23321 0.50807 0.24333 0.51177 0.24942 0.50427 0.20893 0.50677 0.24050 0.47698 0.15484 0.50719 0.25324 0.50793 0.26025 0.50488 0.21433 0.51597 0.26015 0.51003 0.25269 0.51053 0.25737 0.51615 0.26249 0.47127 0.13994 0.50689 0.27398 0.50825 0.24075 0.50866 0.26544 0.50835 0.24128 0.50856 0.26324 0.50720 0.27829 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 37 38 39 40 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307134 -0.263693 -0.459947 -0.244897 -0.247179 -0.246064 -0.412628 0.283279 -0.536965 0.113249 0.073020 0.093757 -0.538459 -0.825240 0.168833 0.091988 0.259210 -0.253432 -0.263921 -0.661587 -0.662021 0.248603 0.238809 0.286802 0.252726 0.368177 0.239561 0.231824 0.280789 0.223876 0.237285 0.232104 0.221357 0.388792 0.219134 0.251000 0.225908 0.250371 0.228208 0.214508 0.00000 8.41136584e-01 -3.60497261e-01 -1.04262328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1380 -0.9163 -2.6501 3.5261 -98.9506 -121.2251 -123.9681 -11.6089 -0.2419 2.4097 15.7640 -6.5105 -9.2535 -11.6089 -0.2419 2.4097 27.0938 -75.5166 71.3603 -11.9381 2.6676 -44.5149 25.7724 -30.7778 1.5535 -0.2643 -8736.7802 -1329.5772 -741.4284 -184.9988 -34.5508 -85.2576 -177.6724 -59.4288 -228.8505 -2119.1551 -2013.2166 -299.9617 -188.2120 -58.8952 15.1377 0 -1049.7490773 4.067E-9 2.43E-5 11.720184,-4.8404151,-6.8797689,-8.6309312,-0.1798383,1.7915881 C01 [X(C14H19N1O6)] 0.8411366 -0.3604973 -1.0426233 @ 0.000018871 0.000031879 0.000019100 -0.000008267 0.000026194 0.000050595 -0.000024880 0.000047556 0.000020348 0.000019835 -0.000042489 -0.000003672 -0.000001086 -0.000030801 -0.000022987 0.000005381 -0.000015849 -0.000083495 0.000000045 -0.000016297 -0.000074675 0.000003755 0.000023385 0.000049846 0.000022187 -0.000003264 -0.000018832 -0.000035163 -0.000012887 -0.000028605 0.000000666 -0.000072500 -0.000019978 0.000063895 -0.000011164 0.000058739 -0.000067481 0.000013556 0.000020819 0.000004578 0.000005867 0.000003020 -0.000053510 0.000036228 -0.000013967 0.000050877 0.000046438 0.000013795 0.000031706 0.000009398 0.000044345 0.000012068 0.000000884 0.000019728 -0.000017650 -0.000025810 0.000003292 -0.000007197 -0.000000949 0.000004013 0.000019829 -0.000013274 0.000009024 -0.000020455 -0.000006864 0.000020411 0.000003550 0.000003648 -0.000006278 0.000010137 -0.000002878 -0.000008655 0.000000758 -0.000004027 -0.000008755 -0.000012459 0.000024252 -0.000006739 -0.000010026 -0.000003397 -0.000015265 0.000016270 0.000006569 -0.000001828 -0.000010553 -0.000004903 0.000007534 -0.000014555 -0.000019456 -0.000003854 -0.000012638 -0.000001348 0.000009702 0.000009726 -0.000005346 -0.000000135 0.000013686 -0.000003497 -0.000025260 -0.000012937 -0.000011867 0.000004679 0.000000680 -0.000007496 0.000004722 0.000003882 -0.000005264 -0.000010399 0.000003837 0.000018369 0.000000352 -0.000003542 0.000008950 -0.000016065 -0.000007091 0.000012165 0.000014159 0.000003269 0.000006291 -0.000008776 278.1528999999998 AuxInfo=1/0/N:21,20,14,19,18,9,13,10,8,17,12,11,16,15,7,6,3,5,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s8;s7s10;s9;s10;s1s4s12;s3s5s11;s2s6s13;s1;s2;s18;s19;s9;s9;s13;s13;s7;s14;s14;s14;s18;s18;s19;s19;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291759 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:21,20,14,19,18,9,13,10,8,17,12,11,16,15,7,6,3,5,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s8;s7s10;s9;s10;s1s4s12;s3s5s11;s2s6s13;s1;s2;s18;s19;s9;s9;s13;s13;s7;s14;s14;s14;s18;s18;s19;s19;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2871.inp" -scrdir="/scratch/" chk=000291759-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 000291759 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000124 0.000038 0.066983 0.023962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.249921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.6995819255 248 580 248 79 79 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 40 40 40 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 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:21,20,14,19,18,9,13,10,8,17,12,11,16,15,7,6,3,5,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s8;s7s10;s9;s10;s1s4s12;s3s5s11;s2s6s13;s1;s2;s18;s19;s9;s9;s13;s13;s7;s14;s14;s14;s18;s18;s19;s19;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.111290 0.000000 4.828338 6.932134 0.000000 2.348924 8.797318 6.331186 0.000000 6.302449 4.969095 2.337586 7.128668 0.000000 8.892830 2.335059 7.030043 8.307167 4.979227 0.000000 2.672629 6.809284 2.701656 3.666102 3.667361 6.590657 0.000000 4.573011 4.932083 3.754305 4.480322 3.126120 4.370274 2.280570 0.000000 6.073959 3.771602 4.628089 5.761830 3.179288 2.881742 3.744236 1.508401 0.000000 3.747593 5.904207 4.589501 3.138461 4.470081 5.285796 2.280036 1.433121 2.625106 0.000000 4.050058 5.639699 2.367028 4.699203 2.430638 5.390428 1.388752 1.423711 2.620727 2.296075 0.000000 2.355936 6.961232 4.076834 2.434224 4.695364 6.559716 1.388247 2.296662 3.763636 1.423744 2.265202 0.000000 6.833657 2.394119 5.016879 6.603542 3.338226 2.478998 4.492898 2.538847 1.549071 3.596213 3.340332 4.627418 0.000000 4.630532 6.163357 6.087541 3.196008 5.747929 5.309860 3.741617 2.623855 3.220464 1.506653 3.761538 2.618412 4.125610 0.000000 1.410390 8.275116 5.104366 1.257436 6.074059 7.894061 2.486796 3.738315 5.165287 2.621725 3.656173 1.464638 5.996617 3.272436 0.000000 5.074111 5.655262 1.416235 6.071103 1.257753 5.619265 2.485985 2.605953 3.256105 3.725664 1.454720 3.650256 3.668042 5.149747 4.951190 0.000000 8.300205 1.398385 6.320462 7.890184 4.338194 1.253374 5.966910 3.883981 2.545969 4.875222 4.767909 6.038023 1.519738 5.103235 7.388312 4.944986 0.000000 1.494051 10.506360 6.171673 2.778640 7.775569 10.290541 4.164772 6.014879 7.501795 5.058686 5.543867 3.741875 8.258390 5.697525 2.468005 6.536604 9.712162 0.000000 10.568478 1.496597 8.301118 10.144935 6.212817 2.772262 8.259676 6.295930 5.006792 7.245547 7.058891 8.375855 3.790129 7.352926 9.684871 7.016530 2.463407 11.958786 0.000000 2.489942 11.422134 6.811762 3.374404 8.425247 10.935020 4.903136 6.670906 8.123404 5.704980 6.234140 4.469003 9.089722 6.249713 3.245922 7.200714 10.496921 1.531190 12.844166 0.000000 11.298517 2.490936 8.430546 11.088226 6.198526 3.358467 8.820880 6.928673 5.600119 8.058153 7.516850 9.124678 4.516673 8.335612 10.512000 7.202175 3.236753 12.741947 1.531370 13.565575 0.000000 6.599829 4.058130 4.489293 6.495257 2.760112 2.912963 4.129558 2.156951 1.104535 3.403386 2.874200 4.383590 2.163781 4.094955 5.811438 3.110853 2.810967 8.051936 5.155707 8.551198 5.452501 0.000000 6.453484 4.043868 5.629206 5.739646 4.252116 2.684484 4.405979 2.151528 1.103723 2.754355 3.483987 4.100341 2.177157 2.803001 5.367664 4.292158 2.718705 7.799881 5.101747 8.339809 5.829748 1.774017 0.000000 6.868641 2.595847 4.356874 7.005457 2.588137 3.196597 4.391658 2.846687 2.192388 4.072856 3.161956 4.838494 1.104934 4.890910 6.235048 3.083331 2.143648 8.323784 4.023227 9.204302 4.494327 2.477481 3.092696 0.000000 6.570282 2.647023 5.398400 6.185910 4.078584 3.151128 4.506343 2.754679 2.204304 3.448320 3.602251 4.447404 1.106981 3.820614 5.682491 4.166338 2.140831 7.921649 4.064514 8.874986 5.059343 3.093765 2.598918 1.772619 0.000000 2.395785 7.604041 2.443197 4.022401 4.037854 7.506743 1.020361 3.266114 4.687738 3.263379 2.149609 2.143719 5.353393 4.681520 2.766406 2.781715 6.838285 3.797241 9.067676 4.544642 9.562098 4.977473 5.402198 5.108038 5.367651 0.000000 5.332759 6.360455 6.509404 3.884894 5.976039 5.104082 4.334460 2.976492 3.258931 2.165827 4.198448 3.322301 4.394667 1.106474 4.001150 5.498023 5.158925 6.380124 7.426661 6.713497 8.328263 3.941906 2.585201 5.237326 4.310474 5.283914 0.000000 5.385840 5.485689 6.534010 3.951950 5.943289 4.822424 4.359251 2.949728 3.190995 2.168277 4.194654 3.357778 3.722124 1.105989 4.058517 5.492046 4.552173 6.450267 6.620776 7.152914 7.734657 4.202843 2.688105 4.596495 3.218596 5.318452 1.777289 0.000000 4.277426 7.153141 6.645181 2.406120 6.612983 6.382418 4.078129 3.508782 4.290472 2.158598 4.433368 2.749713 5.144466 1.100718 2.867337 5.876903 6.154657 5.111912 8.347449 5.631609 9.382992 5.149088 3.901123 5.859847 4.729391 4.892449 1.788083 1.790861 0.000000 2.055677 10.897388 6.161136 3.761418 7.974879 10.867244 4.528142 6.566153 8.068541 5.761078 5.906847 4.382758 8.705050 6.541499 3.288711 6.723662 10.197547 1.101870 12.375965 2.198203 13.116629 8.592004 8.480778 8.644642 8.360391 3.955670 7.282442 7.226663 6.029020 0.000000 2.119224 10.550603 6.897451 2.436013 8.316236 10.373856 4.669767 6.261488 7.695553 5.147852 5.995215 3.982862 8.379231 5.537973 2.575142 7.112088 9.792958 1.104061 11.978410 2.189036 12.875418 8.365114 7.889099 8.543158 7.917059 4.477993 6.287023 6.193742 4.802296 1.809246 0.000000 10.750893 2.124652 8.811516 10.107670 6.719383 2.446384 8.518003 6.409146 5.038713 7.243298 7.347065 8.484130 4.041707 7.146173 9.758049 7.462598 2.582927 12.115589 1.104383 12.929732 2.189299 5.213166 4.895179 4.527358 4.299675 9.394649 7.098683 6.387728 8.132157 12.620689 12.088003 0.000000 11.007306 2.056425 8.869261 10.574875 6.898743 3.758205 8.800245 6.945757 5.773083 7.815091 7.670305 8.894859 4.420981 7.893067 10.143831 7.645721 3.282918 12.357997 1.101857 13.337064 2.197110 6.042950 5.886587 4.591664 4.464043 9.578643 8.076112 7.071591 8.825318 12.729497 12.317941 1.810305 0.000000 5.768587 7.148846 0.993478 7.324200 2.402515 7.352313 3.691943 4.538596 5.206344 5.498586 3.222612 5.061466 5.461300 6.981142 6.095097 1.974821 6.640297 7.067786 8.444985 7.680125 8.408619 4.924364 6.250680 4.666105 5.936115 3.405894 7.359899 7.378620 7.589729 6.981172 7.824369 9.032503 9.011288 0.000000 3.443214 12.449382 7.805197 4.173155 9.492481 11.996620 5.962791 7.746519 9.199962 6.739933 7.310917 5.513980 10.137435 7.197324 4.217138 8.258230 11.548027 2.169278 13.875087 1.105921 14.626708 9.649479 9.394029 10.253012 9.875747 5.558399 7.670852 8.069692 6.492311 2.538158 2.551309 13.957863 14.338126 8.647576 0.000000 2.797549 11.201369 7.085019 2.918295 8.453686 10.527683 4.949084 6.412966 7.791134 5.338077 6.189377 4.283123 8.860686 5.677866 3.065079 7.279946 10.195928 2.181646 12.576173 1.102802 13.331196 8.229137 7.873342 9.097019 8.662526 4.802496 6.023616 6.632871 5.000238 3.110721 2.513000 12.570680 13.108675 7.992894 1.788397 0.000000 2.727136 11.492429 6.334748 4.064423 8.075736 10.968145 4.776024 6.665758 8.113125 5.888828 6.061056 4.617494 9.130168 6.619295 3.653242 6.859880 10.543904 2.185235 12.917844 1.103714 13.523997 8.408740 8.417924 9.155313 9.035884 4.284911 7.008484 7.570249 6.151566 2.553955 3.107394 13.043830 13.462727 7.135452 1.790004 1.795938 0.000000 11.031270 2.800292 8.064832 10.836592 5.757446 2.899657 8.494986 6.554023 5.163597 7.735855 7.148911 8.820493 4.337433 8.041183 10.240123 6.806805 3.059498 12.494404 2.182174 13.211989 1.102895 4.836543 5.373205 4.353238 5.074570 9.247287 7.917757 7.553937 9.121769 12.910073 12.686251 2.513412 3.110277 8.037060 14.292925 12.939880 13.115145 0.000000 11.231661 2.721559 8.062629 11.232887 5.897192 4.037062 8.723186 7.028933 5.833560 8.229097 7.423260 9.167943 4.647166 8.676103 10.562619 6.942617 3.632542 12.681698 2.183448 13.560764 1.103675 5.665665 6.249267 4.364745 5.178783 9.377330 8.769165 8.111127 9.710782 12.967364 12.862102 3.106254 2.551481 7.945447 14.615291 13.414770 13.477981 1.795177 0.000000 12.374920 3.445571 9.522685 12.092912 7.277333 4.167151 9.912607 7.982362 6.618970 9.077237 8.610257 10.181373 5.565363 9.266984 11.557700 8.299233 4.213142 13.811419 2.170927 14.630847 1.106081 6.461049 6.758843 5.592241 6.057941 10.663726 9.215362 8.623945 10.307050 14.199243 13.920403 2.554174 2.537647 9.476258 15.690782 14.371962 14.601623 1.789021 1.790788 0.000000 C14H19NO6 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 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:21,20,14,19,18,9,13,10,8,17,12,11,16,15,7,6,3,5,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7s8;s7s10;s9;s10;s1s4s12;s3s5s11;s2s6s13;s1;s2;s18;s19;s9;s9;s13;s13;s7;s14;s14;s14;s18;s18;s19;s19;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6209858 0.1166515 0.1027295 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= 13530 NPrTT= 69133 LenC2= 10854 LenP2D= 33957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.56D-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= 230 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.23016546220 -1049.36564187174 -0.135476409538 -1049.42853203682 -0.062890165082 -1048.75712158944 0.671410447381 -1049.70882441709 -0.951702827650 -1049.73939300490 -0.030568587816 -1049.74737483938 -0.007981834477 -1049.74881470450 -0.001439865125 -1049.74889598210 -0.000081277601 -1049.74890703160 -0.000011049496 -1049.74904703447 -0.000140002875 -1049.74904713748 -0.000000103002 -1049.74904728618 -0.000000148700 -1049.74904736351 -0.000000077333 -1049.74904740826 -0.000000044752 -1049.74904740893 -0.000000000670 -1049.74904740900 -0.000000000071 -1049.74904740902 -0.000000000020 -1049.74904740905 -0.000000000023 -1049.74904741 19 1.044900684980e+03 -5.753107504402e+03 2.009758190087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410075. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.82D+02 1.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.62D+02 3.80D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.03D-01 8.30D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.39D-04 2.30D-03. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.93D-08 1.72D-05. 11 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.03D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.695 -17.178 191.783 11.888 5.583 119.922 425.865 -58.395 391.164 41.366 20.639 217.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3082.300S 2018-04-10T19:46:01.000+02:00 -18.81668 -18.81034 -18.79735 -18.77101 -18.76518 -18.75490 -14.06347 -10.04668 -10.03897 -10.02254 -9.96264 -9.95911 -9.95906 -9.95156 -9.92601 -9.92397 -9.90940 -9.90377 -9.89869 -9.89161 -9.88969 -1.01911 -1.00923 -0.99891 -0.94015 -0.93417 -0.92266 -0.92198 -0.75514 -0.73223 -0.71506 -0.69974 -0.68519 -0.64727 -0.63455 -0.61842 -0.58425 -0.56797 -0.54342 -0.51792 -0.50043 -0.49560 -0.48701 -0.46507 -0.44757 -0.43518 -0.42871 -0.42056 -0.41730 -0.41314 -0.41017 -0.40381 -0.39677 -0.38896 -0.38221 -0.37760 -0.36564 -0.36160 -0.35376 -0.35228 -0.35104 -0.34711 -0.34216 -0.33511 -0.33344 -0.32675 -0.32578 -0.31465 -0.30249 -0.29948 -0.28717 -0.28139 -0.26155 -0.24964 -0.24385 -0.23567 -0.22691 -0.22058 -0.21740 -0.10215 -0.05029 -0.03888 0.02699 0.04177 0.04284 0.04983 0.06347 0.08137 0.08704 0.09602 0.09807 0.10304 0.10810 0.11621 0.12002 0.12551 0.13410 0.13873 0.14482 0.14844 0.14964 0.15532 0.15886 0.16197 0.16481 0.17271 0.17675 0.18374 0.18703 0.18792 0.19390 0.19699 0.20047 0.20579 0.20918 0.22848 0.23417 0.23749 0.24776 0.25305 0.25793 0.26023 0.26178 0.26902 0.27275 0.27747 0.28010 0.28324 0.28829 0.29154 0.29863 0.30676 0.31146 0.31885 0.32753 0.33157 0.34124 0.34906 0.35033 0.35889 0.36644 0.37577 0.39082 0.39788 0.41139 0.42355 0.42644 0.42774 0.43634 0.44332 0.44805 0.46419 0.46807 0.48096 0.49478 0.49771 0.50568 0.51752 0.52333 0.52762 0.53461 0.55138 0.55812 0.58844 0.59979 0.60524 0.66136 0.66839 0.67159 0.69528 0.70006 0.72101 0.73099 0.75134 0.77174 0.78452 0.80078 0.80610 0.81190 0.81745 0.82102 0.83497 0.85158 0.85658 0.87340 0.88017 0.89034 0.90268 0.90366 0.91857 0.93085 0.93207 0.94914 0.95520 0.97431 1.00851 1.01751 1.02899 1.05313 1.07065 1.07903 1.08174 1.08595 1.09088 1.09761 1.10386 1.11781 1.13299 1.14833 1.16650 1.17930 1.18488 1.24076 1.25524 1.26515 1.28914 1.30302 1.32337 1.37836 1.44762 1.48279 1.62149 1.66809 1.67683 1.72133 1.72776 1.74345 22.28761 22.41204 22.45574 22.48364 22.49076 22.54768 22.60388 22.61441 22.61665 22.63856 22.64170 22.67783 22.68157 22.79896 31.49120 41.45773 41.50845 41.51440 41.53921 41.54596 41.55071 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 37 38 39 40 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307149 -0.263655 -0.459955 -0.244902 -0.247196 -0.246011 -0.412745 0.283158 -0.536885 0.113276 0.073173 0.093918 -0.538365 -0.825251 0.168884 0.091959 0.259042 -0.253652 -0.263840 -0.661496 -0.662025 0.248546 0.238769 0.286775 0.252709 0.368168 0.239568 0.231820 0.280793 0.223922 0.237335 0.232085 0.221328 0.388805 0.219135 0.250991 0.225893 0.250370 0.228208 0.214499 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 O O O O O O N C C C C C C C C C C C C C C -0.307149 -0.263655 -0.071151 -0.244902 -0.247196 -0.246011 -0.044578 0.283158 -0.049570 0.113276 0.073173 0.093918 0.001119 -0.073070 0.168884 0.091959 0.259042 0.207606 0.189573 0.034522 0.031052 0.00000 8.32747184e-01 8.15798891e-01 7.51996507e-01 2.70694790e+02 -1.71775870e+01 1.91783117e+02 1.18878473e+01 5.58300998e+00 1.19921743e+02 -3.9591 -1.7772 -0.0011 -0.0008 0.0008 5.5576 16.9901 21.0451 31.5580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6058 21.0144 31.5464 48.1417 57.8302 60.9877 73.6546 79.1287 86.0922 89.7534 103.1014 113.3094 114.9420 134.9728 153.8664 186.3309 215.3914 216.9580 253.2630 262.8637 291.4485 309.3233 318.3043 323.1057 342.7313 387.2426 406.8101 435.1058 457.1525 474.6594 542.7291 557.6750 586.2836 610.8683 619.7096 641.2713 666.5649 697.4540 718.7765 727.3917 741.5396 756.6139 761.6676 784.6625 807.7168 817.8811 822.5170 840.4693 902.6168 950.8148 985.5366 998.9705 1008.8232 1035.4105 1041.6712 1055.8992 1076.9330 1095.4675 1096.1463 1130.5209 1151.7611 1157.2673 1159.7935 1172.8462 1209.4112 1223.2551 1275.7331 1277.1852 1279.4884 1282.6442 1292.3387 1346.3196 1352.7184 1359.5026 1366.0361 1390.7374 1392.6989 1404.1638 1438.8117 1446.1417 1452.1599 1458.7550 1460.1942 1463.4226 1463.6438 1468.2240 1474.9166 1484.4790 1485.1161 1485.7015 1510.3886 1553.7780 1626.6808 1639.6191 1656.8665 2979.9391 2992.3495 2993.2076 3001.3982 3018.5240 3028.0154 3030.1584 3051.5983 3056.8458 3082.4616 3087.2679 3088.3564 3091.7587 3093.0098 3111.3686 3117.9654 3118.6703 3546.6207 3594.2640 4.8116 4.6907 4.5385 3.1260 3.0878 5.5637 3.6386 1.8004 3.2779 2.5612 3.9273 3.3389 2.7120 3.9955 3.8745 3.4109 1.3042 1.4384 2.4500 3.7251 3.4042 3.7538 3.3303 3.7616 8.5543 4.0466 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