Gaussian 09 GINC-KIMIK2034 CBGUSER 000131820 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,14,10,13,12,9,7,8,17,15,11,18,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NNC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;;;s1s7;s7s8;s1s8;s5s7;s8;s11;s2s13;s14s15;s2;s4s5s6;s17;s17;s19;s20;s21s22;s9;s9;s10;s12;s12;s13;s14;s16;s19;s20;s3;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1090.inp" -scrdir="/scratch/" chk=000131820.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131820 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 R41 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 19 19 20 20 21 21 22 22 23 9 11 15 17 5 34 18 12 18 18 38 39 9 10 12 10 11 13 24 25 26 14 27 28 15 29 16 30 16 31 19 20 21 32 22 33 23 35 23 36 37 1.4349 1.3654 1.3611 1.3848 1.3984 0.9724 1.2326 1.4536 1.3683 1.3804 1.0144 1.0145 1.5054 1.3381 1.4995 1.4543 1.3961 1.4002 1.0954 1.0962 1.0842 1.3976 1.0956 1.0967 1.3956 1.0883 1.3942 1.087 1.3931 1.0865 1.3832 1.3831 1.3948 1.0861 1.3948 1.0858 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 5 3 3 12 18 18 38 9 9 10 10 10 11 1 1 1 7 7 24 7 7 8 1 1 8 5 5 5 7 7 27 8 8 15 11 11 16 2 2 13 14 14 15 2 2 19 4 4 5 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 11 17 34 12 18 18 38 39 39 10 12 12 11 13 13 7 24 25 24 25 25 8 26 26 8 14 14 7 27 28 27 28 28 15 29 29 16 30 30 13 16 16 15 31 31 19 20 20 5 6 6 21 32 32 22 33 33 23 35 35 23 36 36 22 37 37 118.4757 117.6962 100.5336 112.4893 123.754 123.7567 121.3403 121.3687 117.2909 121.6352 116.3571 122.0067 119.839 120.6628 119.4974 117.6318 105.8151 106.8091 109.7473 109.1443 107.1933 118.6146 122.1136 119.271 123.548 116.308 120.1415 111.7992 110.1262 106.8905 109.5027 111.4366 106.9479 120.2658 119.1497 120.5672 120.1252 120.4112 119.4636 119.984 119.9934 120.0225 119.9471 119.6867 120.3661 119.1562 119.1456 121.6982 123.9815 121.5907 114.4265 119.1508 122.2615 118.571 119.1506 120.9261 119.9233 120.0002 120.0112 119.9877 119.9965 120.0009 120.0026 120.0036 119.9927 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 9 9 17 17 15 15 34 34 3 3 3 18 18 18 3 3 12 12 38 38 39 39 10 10 10 12 12 12 9 9 12 12 9 9 9 10 10 10 11 11 13 13 10 10 13 13 10 10 11 11 1 1 8 8 8 8 29 29 11 11 30 30 2 2 13 13 2 2 20 20 2 2 19 19 17 17 32 32 17 17 33 33 19 19 35 35 20 20 36 36 1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 11 11 15 15 17 17 5 5 12 12 12 12 12 12 18 18 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 24 25 8 14 13 16 19 20 12 18 7 27 28 7 27 28 4 6 4 6 4 5 4 5 1 24 25 1 24 25 8 26 8 26 5 27 28 5 27 28 7 26 7 26 1 14 1 14 15 29 15 29 16 30 16 30 2 16 2 16 15 31 15 31 14 31 14 31 21 32 21 32 22 33 22 33 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 37 -5.9792 -128.9803 117.0341 4.2521 -176.3232 -45.0838 135.0027 -44.9956 135.0463 85.7467 -94.2524 60.0036 -178.0236 -62.1917 -119.9973 1.9755 117.8073 179.9967 0.402 -0.0023 -179.597 0.2044 179.8098 -179.9352 -0.3298 3.9505 124.9322 -117.8694 -176.3945 -55.4127 61.7856 0.0908 179.7764 -179.5447 0.1409 62.3567 -59.9736 -178.0915 -117.9897 119.6801 1.5622 -2.1124 178.1928 178.2197 -1.4751 -0.0971 -179.5008 179.5747 0.171 179.6729 1.1742 0.0039 -178.4948 -179.6797 0.3606 -0.2341 179.8061 179.9698 -0.1168 -1.553 178.3605 0.1206 -179.8971 -179.9192 0.063 179.9678 -0.0144 0.0544 -179.9278 -179.9491 -1.4568 0.0078 178.5001 179.9556 -0.0533 -0.0014 179.9898 -0.0073 179.6654 -178.5556 1.1171 -0.0056 -179.9913 -179.9968 0.0175 0.0005 179.9203 -179.6722 0.2476 0.006 -179.9138 179.9917 0.0719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11757 LenP2D= 37130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.04D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00177 0.00251 0.00670 0.01047 0.01301 0.01438 0.01697 0.01823 0.01921 0.01977 0.02030 0.02083 0.02126 0.02141 0.02148 0.02152 0.02156 0.02157 0.02159 0.02168 0.02170 0.02174 0.02197 0.02201 0.02234 0.02246 0.02259 0.02320 0.02399 0.02783 0.05540 0.05735 0.05956 0.06686 0.07372 0.10510 0.11705 0.12281 0.13202 0.15199 0.15501 0.15921 0.15970 0.15978 0.16000 0.16001 0.16001 0.16006 0.16013 0.16041 0.17425 0.20787 0.21532 0.21876 0.21998 0.22370 0.22502 0.22721 0.23194 0.23525 0.23904 0.24041 0.24127 0.24171 0.24714 0.25049 0.27132 0.30850 0.32298 0.32656 0.33888 0.34129 0.34298 0.34552 0.34977 0.35168 0.35216 0.35229 0.35258 0.35262 0.35278 0.35322 0.35458 0.35565 0.36521 0.37426 0.39396 0.41092 0.42167 0.42524 0.43180 0.44907 0.45256 0.45351 0.46113 0.46188 0.46271 0.46359 0.46667 0.47063 0.48019 0.48657 0.49324 0.49423 0.50995 0.52744 0.53303 0.54111 0.57844 0.89034 RFO step: Lambda=-1.22515801D-08. 1 2 3 0.00282416 0.00000305 0.00000000 0.00000163 0.00000005 0.00000005 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 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.81107 2.65522 2.68715 2.67650 2.78879 1.88207 2.39958 2.81482 2.69361 2.60568 1.92040 1.92489 2.87475 2.57889 2.86505 2.77214 2.69975 2.67607 2.07999 2.10327 2.07298 2.66262 2.08932 2.08688 2.66608 2.07062 2.66774 2.06684 2.66860 2.06676 2.67452 2.67157 2.67101 2.06783 2.66626 2.06766 2.67224 2.07091 2.67526 2.07055 2.06937 2.02415 2.11074 1.80832 1.97982 1.98924 2.09333 2.05413 2.09888 2.12160 2.07534 2.06331 2.14380 2.06098 2.14741 2.07277 1.97478 1.82963 1.88511 1.96233 1.92350 1.88334 2.11015 2.10514 2.06757 2.11373 2.05589 2.11099 2.00411 1.81864 1.87624 1.94337 1.92537 1.88994 2.09439 2.09073 2.09793 2.08924 2.07910 2.11483 2.13419 2.03476 2.10955 2.08873 2.11568 2.07876 2.15739 2.01350 2.11053 2.09885 2.17915 2.00427 2.07646 2.10348 2.10317 2.08357 2.07505 2.12456 2.10828 2.07960 2.09526 2.10315 2.08435 2.09568 2.08435 2.09927 2.09956 -0.70045 -2.84467 1.43368 0.45392 -2.76399 -0.84001 2.40472 -0.43771 2.76748 1.69960 -2.10511 1.04829 -3.10456 -1.10126 -1.38692 0.74342 2.74671 -2.92754 0.25777 -0.49587 2.68944 -0.01248 3.08309 2.99099 -0.19662 0.51554 2.58431 -1.59702 -2.66607 -0.59729 1.50456 -0.06516 3.10424 3.11840 0.00461 1.34665 -0.71459 -2.81350 -1.83663 2.38531 0.28640 -0.21750 2.89687 2.99344 -0.17537 0.01447 -3.04840 3.08975 0.02688 3.07650 -0.04720 0.00470 -3.11900 -3.10132 0.04633 -0.03591 3.11173 -3.06141 -0.02729 0.06221 3.09633 0.01315 -3.13265 -3.13462 0.00277 3.05839 -0.07908 0.01838 -3.11910 -3.08238 0.04578 -0.00778 3.12038 3.08506 -0.05293 0.00521 -3.13278 0.00328 3.13593 -3.12488 0.00777 0.00194 -3.14125 3.13982 -0.00337 0.00370 3.14046 -3.12888 0.00788 -0.00633 3.14009 3.13686 0.00010 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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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0.00027 0.00029 0.00030 0.00029 0.00000 0.00003 -0.00002 0.00000 0.00009 0.00006 -0.00006 -0.00009 -0.00007 -0.00012 -0.00013 0.00002 -0.00003 -0.00004 -0.00009 -0.00007 -0.00019 -0.00017 0.00070 0.00069 0.00067 0.00079 0.00079 0.00076 0.00014 0.00012 0.00012 0.00010 -0.00003 -0.00006 -0.00001 -0.00003 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00007 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00004 0.00004 0.00000 0.00004 0.00018 -0.00001 -0.00004 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00006 -0.00012 -0.00001 -0.00004 -0.00003 0.00004 0.00002 0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00005 0.00008 -0.00001 -0.00016 -0.00004 0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00006 -0.00026 0.00008 0.00008 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00027 0.00038 0.00024 -0.00015 -0.00010 0.00136 0.00128 -0.00122 -0.00108 -0.00060 -0.00085 0.00113 0.00129 0.00121 0.00145 0.00160 0.00153 0.00038 0.00049 0.00008 0.00020 0.00027 0.00015 0.00004 -0.00008 -0.00019 -0.00016 -0.00018 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00021 -0.00022 0.00193 0.00177 0.00166 0.00213 0.00198 0.00187 0.00012 0.00014 0.00002 0.00003 -0.00003 -0.00008 0.00007 0.00002 0.00012 0.00008 0.00001 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 -0.00012 -0.00004 -0.00009 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00014 0.00009 0.00005 0.00000 0.00014 0.00014 -0.00001 -0.00001 -0.00012 -0.00013 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 2.81103 2.65526 2.68713 2.67655 2.78883 1.88207 2.39963 2.81501 2.69360 2.60564 1.92040 1.92489 2.87482 2.57891 2.86503 2.77211 2.69976 2.67606 2.08000 2.10327 2.07298 2.66260 2.08928 2.08688 2.66610 2.07062 2.66774 2.06683 2.66860 2.06676 2.67454 2.67154 2.67097 2.06783 2.66629 2.06766 2.67227 2.07091 2.67523 2.07055 2.06937 2.02421 2.11076 1.80832 1.97976 1.98911 2.09332 2.05409 2.09885 2.12165 2.07536 2.06336 2.14374 2.06100 2.14740 2.07276 1.97483 1.82972 1.88509 1.96217 1.92347 1.88344 2.11016 2.10514 2.06756 2.11374 2.05587 2.11100 2.00413 1.81870 1.87597 1.94345 1.92545 1.88995 2.09440 2.09073 2.09792 2.08924 2.07910 2.11483 2.13430 2.03467 2.10954 2.08874 2.11568 2.07876 2.15730 2.01356 2.11055 2.09883 2.17915 2.00428 2.07646 2.10342 2.10323 2.08354 2.07507 2.12457 2.10827 2.07964 2.09524 2.10315 2.08435 2.09569 2.08437 2.09924 2.09956 -0.70018 -2.84429 1.43392 0.45377 -2.76409 -0.83864 2.40600 -0.43892 2.76640 1.69900 -2.10596 1.04942 -3.10327 -1.10005 -1.38547 0.74502 2.74824 -2.92716 0.25826 -0.49579 2.68964 -0.01221 3.08324 2.99103 -0.19670 0.51535 2.58415 -1.59720 -2.66606 -0.59726 1.50458 -0.06516 3.10422 3.11819 0.00438 1.34858 -0.71282 -2.81184 -1.83449 2.38730 0.28827 -0.21738 2.89701 2.99346 -0.17534 0.01444 -3.04848 3.08982 0.02690 3.07662 -0.04711 0.00471 -3.11902 -3.10138 0.04628 -0.03593 3.11174 -3.06154 -0.02733 0.06212 3.09632 0.01314 -3.13262 -3.13465 0.00278 3.05852 -0.07900 0.01842 -3.11910 -3.08224 0.04592 -0.00778 3.12037 3.08494 -0.05306 0.00522 -3.13277 0.00327 3.13593 -3.12489 0.00777 0.00192 -3.14125 3.13981 -0.00336 0.00370 3.14046 -3.12887 0.00788 -0.00633 3.14010 3.13685 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.013702 0.002825 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.487099e-08 Optimization completed on the basis of negligible forces. -- 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 R41 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 19 19 20 20 21 21 22 22 23 9 11 15 17 5 34 18 12 18 18 38 39 9 10 12 10 11 13 24 25 26 14 27 28 15 29 16 30 16 31 19 20 21 32 22 33 23 35 23 36 37 1.4876 1.4051 1.422 1.4163 1.4758 0.9959 1.2698 1.4895 1.4254 1.3789 1.0162 1.0186 1.5213 1.3647 1.5161 1.467 1.4286 1.4161 1.1007 1.113 1.097 1.409 1.1056 1.1043 1.4108 1.0957 1.4117 1.0937 1.4122 1.0937 1.4153 1.4137 1.4134 1.0942 1.4109 1.0942 1.4141 1.0959 1.4157 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 15 5 3 3 12 18 18 38 9 9 10 10 10 11 1 1 1 7 7 24 7 7 8 1 1 8 5 5 5 7 7 27 8 8 15 11 11 16 2 2 13 14 14 15 2 2 19 4 4 5 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 11 17 34 12 18 18 38 39 39 10 12 12 11 13 13 7 24 25 24 25 25 8 26 26 8 14 14 7 27 28 27 28 28 15 29 29 16 30 30 13 16 16 15 31 31 19 20 20 5 6 6 21 32 32 22 33 33 23 35 35 23 36 36 22 37 37 115.9753 120.9363 103.6089 113.4355 113.9748 119.9389 117.6929 120.2572 121.5589 118.9083 118.219 122.8306 118.0853 123.0375 118.761 113.1467 104.8303 108.0087 112.4335 110.2086 107.9074 120.9024 120.6157 118.4633 121.1076 117.794 120.951 114.8271 104.2004 107.5005 111.3471 110.3156 108.2857 119.9996 119.7898 120.2026 119.7046 119.1235 121.171 122.2802 116.583 120.8682 119.6757 121.2197 119.1042 123.6091 115.365 120.9243 120.2552 124.8562 114.8363 118.9722 120.5206 120.5027 119.3796 118.8916 121.7285 120.7958 119.1524 120.0498 120.5017 119.4246 120.0737 119.4245 120.279 120.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 9 9 17 17 15 15 34 34 3 3 3 18 18 18 3 3 12 12 38 38 39 39 10 10 10 12 12 12 9 9 12 12 9 9 9 10 10 10 11 11 13 13 10 10 13 13 10 10 11 11 1 1 8 8 8 8 29 29 11 11 30 30 2 2 13 13 2 2 20 20 2 2 19 19 17 17 32 32 17 17 33 33 19 19 35 35 20 20 36 1 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 11 11 15 15 17 17 5 5 12 12 12 12 12 12 18 18 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 24 25 8 14 13 16 19 20 12 18 7 27 28 7 27 28 4 6 4 6 4 5 4 5 1 24 25 1 24 25 8 26 8 26 5 27 28 5 27 28 7 26 7 26 1 14 1 14 15 29 15 29 16 30 16 30 2 16 2 16 15 31 15 31 14 31 14 31 21 32 21 32 22 33 22 33 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 -40.1327 -162.9876 82.144 26.0077 -158.365 -48.1288 137.7803 -25.0788 158.5648 97.3802 -120.614 60.0626 -177.8781 -63.0978 -79.4647 42.5947 157.375 -167.7357 14.769 -28.4113 154.0935 -0.7152 176.6481 171.3714 -11.2653 29.5381 148.0702 -91.5025 -152.7546 -34.2225 86.2049 -3.7333 177.8596 178.6709 0.2639 77.1575 -40.943 -161.2018 -105.231 136.6684 16.4097 -12.462 165.9786 171.5113 -10.0481 0.8291 -174.6602 177.0297 1.5403 176.2704 -2.7042 0.2692 -178.7053 -177.6923 2.6543 -2.0577 178.2889 -175.406 -1.5635 3.5642 177.4067 0.7536 -179.4876 -179.6002 0.1586 175.2328 -4.5311 1.0528 -178.7111 -176.6073 2.623 -0.4455 178.7847 176.761 -3.0325 0.2983 -179.4952 0.1877 179.6756 -179.0427 0.4452 0.111 -179.9803 179.8983 -0.1929 0.2117 179.9349 -179.2716 0.4515 -0.363 179.9139 179.7289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 296.1928999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13221 0.85945 0.93906 0.89151 1.01170 1.16042 1.30044 0.15201 0.35349 0.43535 1.13212 0.85955 0.93124 0.88824 1.06427 1.16915 1.27082 0.22861 0.31267 0.42709 1.13248 0.85920 0.96372 0.93786 1.35142 1.11552 0.93602 0.50342 0.32466 0.24576 1.13244 0.85928 0.96845 0.83494 1.25355 1.10309 1.05747 0.42516 0.40546 0.23515 1.15916 0.83111 0.83103 0.63501 0.98383 1.28004 0.80857 0.09399 0.45474 0.03965 1.15906 0.83139 0.81979 0.71363 0.98111 1.20418 0.97849 0.22704 0.55281 0.18372 1.17433 0.81396 0.75335 0.34554 0.92681 0.87550 0.80046 -0.12558 -0.18569 0.13334 1.17422 0.81391 0.75171 0.36024 0.92561 0.90876 0.82679 -0.14631 -0.22725 0.18517 1.17427 0.81408 0.74335 0.63067 0.84770 0.81542 0.97998 0.11775 0.10417 0.20130 1.17431 0.81389 0.74826 0.56842 0.92831 0.92508 0.79586 0.09242 0.23700 0.24654 1.17432 0.81381 0.77049 0.29969 0.79332 0.96292 0.82845 0.01586 0.03498 0.17115 1.17421 0.81413 0.72844 0.71736 0.84047 0.92204 0.92254 0.12371 0.15969 0.20224 1.17427 0.81393 0.74553 0.56018 0.91250 0.93589 0.80834 0.14380 0.21510 0.25710 1.17429 0.81407 0.74849 0.53091 0.90920 0.93579 0.80556 0.03341 0.15584 0.23703 1.17431 0.81395 0.76860 0.29487 0.78285 0.96527 0.84096 0.04394 -0.13073 0.16078 1.17432 0.81406 0.74968 0.53884 0.92942 0.92566 0.79001 0.09690 0.12970 0.22726 1.17439 0.81394 0.77746 0.27580 0.84665 0.78655 0.93758 0.12679 -0.01223 -0.06981 1.17440 0.81451 0.79568 0.08006 0.85888 0.79999 0.88108 0.11902 0.14633 0.05910 1.17429 0.81404 0.75209 0.50414 0.84206 0.89805 0.91735 0.19694 0.16814 0.10017 1.17431 0.81408 0.75130 0.51919 0.83457 0.87464 0.94384 0.16912 0.10333 0.20505 1.17439 0.81411 0.75633 0.51037 0.80884 0.87030 0.94362 0.14493 0.04825 0.14601 1.17439 0.81414 0.75735 0.50392 0.81534 0.88000 0.92768 0.20399 0.11423 0.00906 1.17436 0.81416 0.75378 0.51699 0.82385 0.89111 0.91683 0.19719 0.16819 -0.00103 0.51691 0.24050 0.51806 0.25538 0.52049 0.22095 0.50504 0.22634 0.51899 0.24790 0.51664 0.21710 0.51497 0.22892 0.51563 0.22381 0.51610 0.21200 0.51566 0.22148 0.49679 0.14481 0.52021 0.24577 0.52009 0.24589 0.52012 0.24666 0.48866 0.17203 0.49166 0.19068 0.9610 -3.7523 2.3774 4.5448 -128.7645 -124.4547 -130.1680 1.1599 23.6247 -7.9198 -0.9688 3.3410 -2.3723 1.1599 23.6247 -7.9198 66.6108 4.0035 7.1166 -19.7451 -45.5645 154.7075 -18.5066 -14.2623 10.3173 -26.9110 -11299.7288 -1691.0481 -660.8480 347.2201 936.3518 -60.7073 -15.3217 62.0345 -14.7007 -2159.7236 -2024.2806 -408.3599 -191.7247 60.7338 19.4558 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 0 296.1928999999998 AuxInfo=1/0/N:23,21,22,19,20,16,14,10,13,12,9,7,8,17,15,11,18,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NNC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;;;s1s7;s7s8;s1s8;s5s7;s8;s11;s2s13;s14s15;s2;s4s5s6;s17;s17;s19;s20;s21s22;s9;s9;s10;s12;s12;s13;s14;s16;s19;s20;s3;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.629067 0.000000 4.646861 7.956625 0.000000 4.584253 9.661640 3.607396 0.000000 4.376537 8.375838 1.475764 2.338392 0.000000 5.055470 9.707701 2.627328 2.348408 2.363072 0.000000 2.511193 6.209559 3.037739 3.602631 2.532546 4.281237 0.000000 2.467691 3.764735 4.663965 5.915233 4.757639 6.208619 2.463864 0.000000 1.487553 6.482610 3.983732 3.412833 3.317126 4.371938 1.521253 2.855650 0.000000 2.846718 5.011278 3.525094 4.930611 3.501378 5.291366 1.364689 1.466953 2.486712 0.000000 1.405084 4.227488 5.100174 5.733565 5.071304 6.068814 2.854032 1.428649 2.453155 2.483202 0.000000 3.856593 7.540762 2.478939 2.875203 1.489541 3.699859 1.516117 3.880396 2.606520 2.530704 4.362129 0.000000 3.743520 2.480982 5.682611 7.292879 5.957620 7.473773 3.764718 1.416116 4.258378 2.534256 2.448123 5.062585 0.000000 2.409530 3.711937 6.353262 6.972989 6.423679 7.207946 4.262939 2.469182 3.715440 3.786454 1.408997 5.769999 2.835060 0.000000 4.212902 1.421976 6.838526 8.297893 7.145487 8.431028 4.910990 2.448201 5.078279 3.812848 2.809097 6.310713 1.410827 2.441534 0.000000 3.705738 2.411101 7.130615 8.168143 7.350529 8.319783 5.119099 2.843638 4.871894 4.307319 2.439155 6.614837 2.455404 1.411705 1.412162 0.000000 6.551598 1.416345 8.585271 10.316730 8.940380 10.517739 6.748596 4.442328 7.186736 5.487588 5.158736 7.964181 3.065112 4.837566 2.469572 3.617019 0.000000 4.467271 9.197171 2.432926 1.269804 1.425397 1.378868 3.293782 5.519032 3.458032 4.468437 5.478106 2.523836 6.836482 6.741146 7.885411 7.851207 9.887677 0.000000 6.520056 2.495640 8.639236 10.044965 8.782858 10.544411 6.488382 4.417253 6.935314 5.308512 5.208522 7.632853 3.213862 5.083464 2.976927 4.078396 1.415295 9.750286 0.000000 7.838634 2.391697 9.521518 11.532397 10.011144 11.581208 7.956465 5.680897 8.489480 6.644038 6.441214 9.101957 4.268279 6.074854 3.687686 4.783952 1.413735 11.019476 2.461341 0.000000 7.799326 3.761593 9.623850 11.054008 9.735736 11.639398 7.519990 5.649234 8.073159 6.352474 6.532568 8.522796 4.485030 6.476591 4.377900 5.485801 2.436969 10.781862 1.413436 2.826583 0.000000 8.923171 3.694582 10.418875 12.412451 10.850253 12.580357 8.810240 6.677758 9.432976 7.498042 7.545244 9.852483 5.287715 7.274562 4.885902 6.024479 2.438544 11.934705 2.833300 1.410924 2.443519 0.000000 8.913668 4.235663 10.470460 12.198511 10.729058 12.612739 8.622310 6.671494 9.255286 7.376496 7.592422 9.594830 5.384135 7.454674 5.171659 6.325692 2.823070 11.831120 2.458468 2.454080 1.414089 1.415684 0.000000 2.064580 7.451072 3.838301 2.562467 3.032946 3.572783 2.191727 3.839657 1.100684 3.360122 3.314332 2.763690 5.254106 4.469422 6.040334 5.726462 8.223309 2.731910 8.022230 9.505765 9.169049 10.482877 10.338620 0.000000 2.115494 6.715300 4.914235 3.824544 4.056317 5.223416 2.173188 3.288021 1.113002 3.027373 2.887644 3.093383 4.580012 4.006504 5.335955 5.113429 7.292949 4.167890 6.849335 8.653955 7.909849 9.505030 9.182003 1.789872 0.000000 3.926440 5.157865 3.505580 5.471738 3.684172 5.677938 2.142555 2.211152 3.499460 1.096976 3.459107 2.765082 2.777116 4.656915 4.172668 4.943621 5.440981 4.885316 5.262889 6.454824 6.154416 7.195137 7.067109 4.285847 3.999793 0.000000 4.222902 8.265323 3.375577 2.462046 2.061342 3.966055 2.177470 4.578337 2.780358 3.340758 4.897739 1.105620 5.801657 6.281461 6.999275 7.212503 8.644842 2.614727 8.178364 9.843114 9.019754 10.543500 10.173425 2.777640 2.935693 3.671964 0.000000 4.665814 7.532692 2.730075 3.820704 2.104184 4.465234 2.163504 4.119149 3.515111 2.659990 4.906607 1.104330 5.078086 6.299582 6.429509 6.955184 7.790826 3.384183 7.411820 8.840801 8.167662 9.476363 9.173321 3.830337 3.905961 2.448187 1.791120 0.000000 4.639098 2.734210 5.777504 7.702409 6.128889 7.847338 4.122002 2.178946 4.918793 2.774777 3.444624 5.200308 1.095726 3.930389 2.178620 3.446316 2.880922 7.179051 2.957279 3.907432 4.017047 4.757361 4.809091 5.909786 5.229025 2.575248 5.988155 4.979359 0.000000 2.612847 4.596019 6.889708 7.129966 6.890986 7.373298 4.883421 3.451895 4.035146 4.644263 2.163686 6.349486 3.928540 1.093722 3.441451 2.188032 5.766034 6.993311 6.023080 6.970307 7.406826 8.189160 8.387605 4.596808 4.281754 5.589954 6.764222 7.008411 5.023744 0.000000 4.595136 2.601199 8.146850 9.135338 8.396489 9.246430 6.190629 3.937032 5.846330 5.400578 3.439036 7.692388 3.436792 2.188511 2.166284 1.093682 3.826428 8.837930 4.434797 4.828591 5.786237 6.089993 6.503395 6.650696 6.043256 6.017264 8.270014 8.048419 4.335807 2.544689 0.000000 5.702696 2.765578 8.126537 9.210738 8.121435 9.874103 5.727118 3.766593 6.057200 4.664732 4.466340 6.909376 2.804743 4.434920 2.714166 3.648357 2.184818 9.014396 1.094248 3.452815 2.182951 3.927446 3.450494 7.152861 5.873946 4.778827 7.365524 6.779300 2.784518 5.352507 4.144302 0.000000 8.095682 2.570024 9.686302 11.871644 10.305923 11.720432 8.357790 6.034677 8.865613 7.043616 6.705397 9.524836 4.643525 6.235598 3.939687 4.909146 2.165771 11.279742 3.441685 1.094160 3.920447 2.193540 3.455528 9.828343 9.138758 6.869371 10.333872 9.304693 4.366645 7.073105 4.835787 4.341745 0.000000 5.567724 8.479167 0.995949 4.167543 1.965059 3.195158 3.722206 5.326293 4.827334 4.090779 5.928440 2.906240 6.222608 7.193522 7.447841 7.875246 8.997715 3.026254 9.027283 9.854427 9.911613 10.666785 10.697156 4.721357 5.680793 3.821071 3.753201 2.816205 6.155045 7.793311 8.902941 8.576549 10.031375 0.000000 8.051855 4.656953 9.884710 11.058151 9.848493 11.844708 7.630262 6.004314 8.170695 6.571366 6.883513 8.543485 5.013486 6.937544 5.058406 6.092944 3.427944 10.887469 2.169759 3.922425 1.095880 3.438925 2.180047 9.267537 7.876244 6.381933 8.923944 8.161078 4.558409 7.842282 6.453027 2.502747 5.016218 10.150309 0.000000 9.912166 4.560616 11.223585 13.376481 11.735885 13.444669 9.780545 7.653898 10.444223 8.447859 8.528396 10.788586 6.250564 8.225363 5.827201 6.940060 3.429873 12.847307 3.928979 2.170302 3.438679 1.095690 2.181583 11.479840 10.556416 8.086366 11.515519 10.373424 5.683646 9.122691 6.934164 5.023104 2.524738 11.426940 4.348085 0.000000 9.894771 5.330362 11.306840 13.019746 11.534181 13.496496 9.476090 7.642212 10.155476 8.253516 8.600416 10.365578 6.393428 8.505178 6.248508 7.399336 3.918134 12.673790 3.449677 3.446137 2.181828 2.183446 1.095064 11.242645 10.033004 7.881366 10.905636 9.875470 5.758931 9.435685 7.570429 4.354291 4.364279 11.475662 2.515010 2.517172 0.000000 5.518900 10.444032 3.639432 2.580807 3.287661 1.016230 5.059854 6.958692 4.903109 6.134897 6.654023 4.538609 8.260055 7.710853 9.138253 8.900826 11.310682 2.058254 11.341526 12.402293 12.469609 13.435276 13.472233 3.961949 5.684138 6.605258 4.645291 5.370713 8.708098 7.743578 9.777893 10.634236 12.524990 4.189294 12.665895 14.312541 14.372100 0.000000 5.207055 9.401206 2.186184 3.244348 2.533627 1.018608 4.409831 6.088619 4.697339 5.202731 6.052291 3.925524 7.247747 7.151322 8.198078 8.159199 10.232082 2.086689 10.370834 11.210641 11.471067 12.230973 12.356499 4.055532 5.661032 5.477036 4.434480 4.546300 7.564566 7.383847 9.074778 9.788828 11.278098 2.714418 11.755190 13.043748 13.250506 1.775899 0.000000 0.6288502 0.0961791 0.0905251 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11668 LenP2D= 36666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.97775997195 -1065.86701927874 0.110740693206 -1066.21737542653 -0.350356147785 -1066.24155846435 -0.024183037825 -1066.35766768621 -0.116109221854 -1066.36917277279 -0.011505086583 -1066.37025708725 -0.001084314460 -1066.37052548908 -0.000268401828 -1066.37055525924 -0.000029770161 -1066.37051783837 0.000037420867 -1066.37051683182 0.000001006555 -1066.37051840564 -0.000001573821 -1066.37051845290 -0.000000047266 -1066.37051850421 -0.000000051307 -1066.37051850622 -0.000000002013 -1066.37051850628 -0.000000000053 -1066.37051850631 -0.000000000035 -1066.37051851 17 1.063024600654e+03 -6.073366291502e+03 2.152557813536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78094588e-01 -1.47626279e+00 9.35339747e-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 8 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 1 1 0.005662513 0.014507783 -0.001940662 -0.031545684 0.014403150 0.026145370 0.005888870 0.015048426 0.023678149 0.004011766 -0.003315519 -0.053778196 -0.016138028 0.002154662 -0.036869239 0.005738414 0.000646032 0.021327566 0.010301419 -0.004477129 -0.001613854 -0.007366554 -0.019795825 0.005228169 0.019097903 -0.009895487 -0.004072259 -0.010746269 0.005948406 0.001650573 -0.013649485 0.014992873 0.000233919 -0.003418745 0.000114413 -0.005336182 0.004704189 -0.003081545 0.002202305 0.001200546 0.008018581 -0.000151903 0.023224287 -0.000216709 -0.008299115 -0.006421388 0.011354318 0.000837121 0.004960138 0.004799494 0.002106674 0.024859797 0.008472807 0.036889889 0.000379733 -0.002253423 -0.025488203 -0.008608012 -0.004679245 0.018637439 0.000572536 -0.000835909 -0.009219712 -0.006519996 -0.005632878 0.004575283 -0.007116052 -0.013570928 -0.005494835 0.008013670 0.000877073 0.003174061 0.004642099 -0.000527903 -0.009175542 -0.001727718 -0.007109187 0.002350889 0.009924908 -0.000118122 -0.003559879 -0.009088000 -0.006423905 -0.000660163 -0.002375388 -0.004336190 0.000274623 0.004148422 0.003229147 -0.001663729 -0.005211896 0.002371543 0.000645829 0.004876950 0.005195684 0.000251298 0.001786707 0.003622317 0.005230349 -0.004223026 -0.021860112 0.020749238 0.000480086 -0.000497444 -0.006313563 -0.003245162 -0.003574671 0.004131956 -0.002871860 -0.005291866 -0.002475203 -0.001157190 -0.000736296 -0.007762328 -0.003044500 0.002473583 0.003553867 0.053778196 0.011693649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1066.40241334012 -1066.40249085997 -0.000077519850 -1066.40248897701 0.000001882962 -1066.40250053970 -0.000011562693 -1066.40250075969 -0.000000219985 -1066.40250075334 0.000000006345 -1066.40250094829 -0.000000194951 -1066.40250096066 -0.000000012361 -1066.40250096150 -0.000000000840 -1066.40250096162 -0.000000000124 -1066.40250096167 -0.000000000054 -1066.40250096 11 1.061337413338e+03 -6.016664803528e+03 2.125449554909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V -18.826497 -18.798559 -18.788849 -18.737908 -14.077868 -14.023876 -10.034899 -9.967918 -9.964448 -9.964095 -9.955984 -9.952731 -9.924153 -9.923963 -9.916783 -9.913793 -9.911386 -9.910767 -9.909873 -9.909009 -9.907810 -9.905453 -9.904108 -1.009914 -0.978836 -0.965763 -0.953579 -0.837357 -0.808304 -0.788461 -0.773747 -0.747504 -0.702654 -0.688593 -0.678648 -0.665801 -0.648337 -0.614899 -0.574277 -0.568177 -0.553028 -0.543300 -0.535705 -0.518361 -0.501833 -0.493687 -0.483672 -0.462116 -0.458411 -0.442572 -0.437626 -0.425708 -0.415999 -0.411812 -0.406415 -0.395543 -0.392656 -0.384753 -0.378642 -0.370574 -0.364072 -0.361954 -0.356611 -0.353264 -0.347330 -0.344186 -0.329813 -0.323883 -0.319003 -0.304109 -0.291200 -0.287714 -0.286661 -0.266307 -0.256478 -0.235336 -0.229503 -0.224837 -0.218440 -0.214844 -0.200890 -0.176076 -0.073268 -0.043318 -0.036282 -0.026768 -0.024477 0.000574 0.006751 0.038694 0.051083 0.066357 0.068219 0.088499 0.091078 0.096098 0.104405 0.107980 0.116449 0.127260 0.129379 0.133153 0.139065 0.139540 0.145751 0.147148 0.150200 0.157032 0.157432 0.166308 0.181480 0.184694 0.188909 0.196841 0.204198 0.214883 0.218832 0.225433 0.232981 0.241590 0.246243 0.255790 0.261651 0.265032 0.273728 0.282745 0.287751 0.292207 0.295394 0.300728 0.310271 0.314425 0.321607 0.326350 0.329609 0.340895 0.343790 0.344905 0.351098 0.360794 0.366002 0.367384 0.369997 0.372457 0.378015 0.386795 0.388237 0.391690 0.397163 0.399328 0.403102 0.409688 0.415733 0.417718 0.422101 0.429503 0.437866 0.443728 0.449309 0.458803 0.471152 0.475249 0.476340 0.485235 0.487171 0.509643 0.518720 0.525606 0.528170 0.548038 0.562894 0.570855 0.578450 0.586449 0.597110 0.607942 0.613711 0.620072 0.628764 0.631456 0.638213 0.648527 0.664814 0.680876 0.692980 0.709119 0.715285 0.738195 0.752871 0.761972 0.779317 0.788393 0.799652 0.800883 0.819957 0.827284 0.872147 0.872988 0.884732 0.887418 0.902285 0.904597 0.922289 0.932044 0.940349 0.950049 0.959436 0.962401 0.973546 0.983282 0.996093 1.000438 1.036202 1.046255 1.050305 1.058974 1.084984 1.101592 1.107377 1.130485 1.144235 1.160183 1.169863 1.199682 1.207195 1.248658 1.259335 1.285681 1.316406 1.317398 1.358809 1.392559 1.445209 1.465009 1.485865 1.615831 1.692899 1.766361 1.826134 22.269989 22.302849 22.370916 22.462527 22.520697 22.525371 22.554572 22.578940 22.602137 22.616002 22.628344 22.647155 22.667344 22.711664 22.755187 22.766369 22.782547 31.426619 31.449976 41.424219 41.552052 41.563274 41.586660 29.118947 29.115513 29.116438 29.117876 22.048190 22.046111 15.959800 15.957297 15.956430 15.955002 15.957607 15.957063 15.953673 15.954912 15.953635 15.953405 15.954571 15.956242 15.956304 15.954452 15.954753 15.954648 15.956307 2.375907 2.546988 2.493214 2.551689 2.213205 2.065352 1.583185 1.568044 1.691053 1.719768 1.671648 1.624910 1.745385 1.664142 1.673542 1.699102 1.617908 1.518174 1.767840 1.623104 1.598356 1.532669 1.472044 1.400827 1.310307 1.415454 1.367408 1.516827 1.622367 1.418912 1.410460 1.423683 1.296643 1.318862 1.410381 1.252842 1.676792 1.590302 1.642697 1.572491 1.880050 1.548970 1.449593 1.531560 1.427275 1.437708 1.496301 1.788831 1.970431 1.891655 1.728300 1.658299 1.945133 1.158847 2.128415 1.628453 2.142479 1.563587 1.819158 1.531613 1.432704 1.491531 2.285611 1.991136 2.292049 1.672209 1.937964 2.031009 1.913486 1.828979 1.376241 1.365014 1.642386 1.580616 1.645386 1.515775 1.495090 1.362169 1.273438 1.196976 1.530762 1.461288 1.628912 1.351329 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 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32 33 34 35 36 37 38 39 O 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 H H -0.259037 -0.310895 -0.420335 -0.299807 -0.096937 -0.626886 0.453267 0.408297 -0.452032 -0.477260 0.129709 -0.594090 -0.540706 -0.339648 0.312509 -0.379631 0.345419 0.271919 -0.353797 -0.386358 -0.210803 -0.194757 -0.255260 0.269943 0.218315 0.246157 0.261284 0.239485 0.269573 0.254858 0.259629 0.264107 0.256010 0.371039 0.225936 0.228145 0.228436 0.339908 0.344294 0.00000 2.90468353e-01 -1.35888920e+00 7.58109224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7383 -3.4540 1.9269 4.0234 -129.8782 -122.8263 -128.2654 -1.4107 20.6035 -1.8437 -2.8882 4.1637 -1.2754 -1.4107 20.6035 -1.8437 -54.6718 11.7746 2.8436 4.0268 -42.7979 158.8646 0.2231 -11.1491 7.9165 -15.5326 -12381.3007 -1489.3595 -680.6153 305.0385 791.4962 -332.6293 -37.6091 55.2878 -27.6490 -2200.4916 -2073.8013 -367.1989 7.2482 78.0282 -68.7688 0 -1066.402501 8.371E-9 9.702E-6 -2.1473422,3.0956043,-0.9482621,-1.0488148,15.3181817,-1.370757 C01 [X(C17H16N2O4)] 0.2904684 -1.3588892 0.7581092 @ 0.000001390 0.000001875 -0.000017477 -0.000010342 0.000027486 0.000007526 0.000009342 0.000004320 0.000013951 0.000002907 0.000004302 -0.000012005 0.000019141 0.000000829 0.000012082 0.000002715 -0.000006983 -0.000006957 0.000027451 0.000013572 -0.000018581 0.000005115 -0.000011417 0.000000926 -0.000009626 0.000007894 -0.000004100 -0.000010833 -0.000000377 0.000012967 -0.000009830 0.000003225 0.000003956 -0.000026982 -0.000009128 -0.000023135 0.000003406 -0.000001277 -0.000000988 0.000011224 -0.000001294 -0.000007363 0.000027580 0.000002671 -0.000008993 -0.000010961 -0.000005323 0.000000410 -0.000024897 -0.000028592 0.000003058 -0.000010161 0.000008515 0.000022998 -0.000002907 -0.000005398 -0.000007492 0.000016163 0.000011771 0.000000814 0.000012165 0.000006491 0.000000021 -0.000004573 -0.000009755 -0.000007077 -0.000005204 0.000001518 0.000018059 0.000003640 -0.000009396 0.000005610 -0.000005496 -0.000003236 -0.000001940 -0.000000122 0.000000625 -0.000000380 -0.000000806 -0.000007435 0.000008334 0.000004971 -0.000002717 0.000005867 -0.000001268 0.000002605 0.000001984 -0.000001336 -0.000000824 -0.000006475 0.000001194 0.000000564 -0.000006134 -0.000000386 -0.000002062 0.000003932 -0.000000687 0.000001645 -0.000000282 -0.000008300 0.000005968 0.000001174 -0.000003315 -0.000006707 0.000005343 0.000001180 0.000002766 0.000003847 0.000001634 -0.000002360 0.000003567 -0.000002346 0.000003385 -0.000004777 -0.000000838 0.000002255 -0.000002269 296.1928999999998 AuxInfo=1/0/N:23,21,22,19,20,16,14,10,13,12,9,7,8,17,15,11,18,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NNC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;;;s1s7;s7s8;s1s8;s5s7;s8;s11;s2s13;s14s15;s2;s4s5s6;s17;s17;s19;s20;s21s22;s9;s9;s10;s12;s12;s13;s14;s16;s19;s20;s3;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000131820 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,16,14,10,13,12,9,7,8,17,15,11,18,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NNC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;;;s1s7;s7s8;s1s8;s5s7;s8;s11;s2s13;s14s15;s2;s4s5s6;s17;s17;s19;s20;s21s22;s9;s9;s10;s12;s12;s13;s14;s16;s19;s20;s3;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19671.inp" -scrdir="/scratch/" chk=000131820-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131820 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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| 0.000089 0.000022 0.071559 0.018099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.733013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1763.4752795507 262 616 262 82 82 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 39 39 39 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 0 296.1928999999998 AuxInfo=1/0/N:23,21,22,19,20,16,14,10,13,12,9,7,8,17,15,11,18,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NNC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;;;s1s7;s7s8;s1s8;s5s7;s8;s11;s2s13;s14s15;s2;s4s5s6;s17;s17;s19;s20;s21s22;s9;s9;s10;s12;s12;s13;s14;s16;s19;s20;s3;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.629068 0.000000 4.646862 7.956625 0.000000 4.584253 9.661640 3.607397 0.000000 4.376538 8.375839 1.475765 2.338392 0.000000 5.055470 9.707702 2.627329 2.348408 2.363072 0.000000 2.511194 6.209559 3.037739 3.602631 2.532547 4.281237 0.000000 2.467692 3.764735 4.663965 5.915233 4.757639 6.208620 2.463865 0.000000 1.487553 6.482610 3.983733 3.412834 3.317126 4.371939 1.521253 2.855650 0.000000 2.846719 5.011278 3.525094 4.930611 3.501379 5.291366 1.364690 1.466953 2.486713 0.000000 1.405084 4.227488 5.100174 5.733566 5.071304 6.068814 2.854033 1.428649 2.453155 2.483203 0.000000 3.856594 7.540762 2.478940 2.875204 1.489541 3.699859 1.516117 3.880397 2.606521 2.530704 4.362129 0.000000 3.743521 2.480982 5.682612 7.292880 5.957621 7.473773 3.764719 1.416116 4.258379 2.534257 2.448123 5.062586 0.000000 2.409529 3.711938 6.353262 6.972989 6.423679 7.207946 4.262938 2.469182 3.715439 3.786455 1.408996 5.769999 2.835060 0.000000 4.212902 1.421976 6.838526 8.297893 7.145487 8.431028 4.910990 2.448200 5.078279 3.812848 2.809097 6.310713 1.410826 2.441535 0.000000 3.705737 2.411101 7.130615 8.168143 7.350529 8.319783 5.119099 2.843637 4.871894 4.307319 2.439155 6.614837 2.455404 1.411705 1.412162 0.000000 6.551598 1.416344 8.585271 10.316730 8.940380 10.517739 6.748596 4.442328 7.186735 5.487587 5.158736 7.964181 3.065111 4.837566 2.469572 3.617019 0.000000 4.467272 9.197171 2.432926 1.269805 1.425396 1.378869 3.293782 5.519032 3.458032 4.468437 5.478106 2.523836 6.836483 6.741146 7.885411 7.851207 9.887677 0.000000 6.520056 2.495640 8.639236 10.044965 8.782858 10.544411 6.488383 4.417252 6.935313 5.308512 5.208522 7.632853 3.213862 5.083464 2.976926 4.078396 1.415295 9.750286 0.000000 7.838635 2.391697 9.521518 11.532397 10.011145 11.581208 7.956466 5.680897 8.489480 6.644038 6.441214 9.101957 4.268278 6.074855 3.687686 4.783952 1.413735 11.019476 2.461341 0.000000 7.799327 3.761593 9.623850 11.054008 9.735736 11.639398 7.519990 5.649234 8.073159 6.352474 6.532568 8.522796 4.485030 6.476591 4.377900 5.485801 2.436969 10.781863 1.413437 2.826582 0.000000 8.923171 3.694582 10.418874 12.412450 10.850253 12.580357 8.810240 6.677758 9.432975 7.498041 7.545243 9.852482 5.287714 7.274562 4.885902 6.024478 2.438544 11.934705 2.833300 1.410923 2.443519 0.000000 8.913669 4.235662 10.470460 12.198511 10.729058 12.612739 8.622311 6.671493 9.255285 7.376496 7.592421 9.594830 5.384135 7.454674 5.171659 6.325692 2.823070 11.831120 2.458469 2.454079 1.414089 1.415684 0.000000 2.064580 7.451072 3.838301 2.562467 3.032947 3.572784 2.191727 3.839657 1.100684 3.360123 3.314332 2.763690 5.254107 4.469421 6.040334 5.726462 8.223309 2.731911 8.022229 9.505765 9.169049 10.482877 10.338620 0.000000 2.115494 6.715300 4.914235 3.824545 4.056317 5.223417 2.173188 3.288021 1.113002 3.027373 2.887645 3.093383 4.580012 4.006503 5.335955 5.113429 7.292948 4.167891 6.849335 8.653954 7.909849 9.505029 9.182002 1.789871 0.000000 3.926440 5.157865 3.505579 5.471738 3.684172 5.677938 2.142555 2.211152 3.499460 1.096975 3.459107 2.765082 2.777117 4.656915 4.172668 4.943621 5.440981 4.885315 5.262889 6.454824 6.154417 7.195137 7.067110 4.285846 3.999793 0.000000 4.222903 8.265324 3.375577 2.462046 2.061341 3.966055 2.177470 4.578338 2.780359 3.340759 4.897740 1.105620 5.801658 6.281462 6.999276 7.212503 8.644843 2.614727 8.178364 9.843114 9.019755 10.543500 10.173426 2.777640 2.935693 3.671964 0.000000 4.665814 7.532693 2.730075 3.820705 2.104184 4.465234 2.163504 4.119149 3.515111 2.659990 4.906608 1.104329 5.078087 6.299581 6.429509 6.955183 7.790825 3.384183 7.411819 8.840801 8.167662 9.476363 9.173320 3.830337 3.905961 2.448186 1.791120 0.000000 4.639098 2.734211 5.777504 7.702409 6.128890 7.847338 4.122003 2.178946 4.918793 2.774777 3.444624 5.200308 1.095727 3.930390 2.178621 3.446316 2.880922 7.179051 2.957279 3.907432 4.017047 4.757361 4.809091 5.909786 5.229025 2.575249 5.988155 4.979359 0.000000 2.612846 4.596019 6.889708 7.129966 6.890986 7.373297 4.883421 3.451895 4.035145 4.644263 2.163686 6.349486 3.928540 1.093722 3.441451 2.188032 5.766034 6.993311 6.023080 6.970307 7.406826 8.189160 8.387605 4.596808 4.281754 5.589953 6.764222 7.008411 5.023745 0.000000 4.595136 2.601200 8.146850 9.135338 8.396489 9.246430 6.190628 3.937031 5.846329 5.400578 3.439035 7.692388 3.436791 2.188511 2.166284 1.093682 3.826428 8.837929 4.434796 4.828592 5.786237 6.089993 6.503395 6.650696 6.043256 6.017264 8.270015 8.048419 4.335807 2.544689 0.000000 5.702696 2.765578 8.126537 9.210738 8.121436 9.874103 5.727118 3.766593 6.057200 4.664732 4.466340 6.909376 2.804743 4.434920 2.714166 3.648357 2.184818 9.014396 1.094248 3.452815 2.182952 3.927446 3.450494 7.152861 5.873946 4.778828 7.365525 6.779301 2.784518 5.352507 4.144302 0.000000 8.095682 2.570023 9.686301 11.871644 10.305924 11.720432 8.357791 6.034676 8.865612 7.043616 6.705396 9.524836 4.643525 6.235598 3.939687 4.909146 2.165771 11.279742 3.441685 1.094160 3.920446 2.193540 3.455528 9.828343 9.138757 6.869371 10.333873 9.304693 4.366645 7.073105 4.835788 4.341745 0.000000 5.567724 8.479167 0.995948 4.167543 1.965059 3.195158 3.722205 5.326293 4.827334 4.090778 5.928440 2.906240 6.222608 7.193521 7.447840 7.875245 8.997715 3.026253 9.027283 9.854427 9.911613 10.666784 10.697156 4.721358 5.680792 3.821070 3.753201 2.816205 6.155045 7.793310 8.902940 8.576549 10.031375 0.000000 8.051855 4.656953 9.884710 11.058151 9.848494 11.844708 7.630262 6.004314 8.170695 6.571366 6.883513 8.543486 5.013486 6.937544 5.058406 6.092943 3.427945 10.887469 2.169759 3.922424 1.095880 3.438925 2.180047 9.267537 7.876243 6.381934 8.923945 8.161078 4.558409 7.842282 6.453027 2.502746 5.016218 10.150309 0.000000 9.912166 4.560615 11.223585 13.376481 11.735886 13.444669 9.780546 7.653898 10.444223 8.447858 8.528396 10.788586 6.250564 8.225363 5.827200 6.940060 3.429873 12.847307 3.928979 2.170301 3.438678 1.095690 2.181582 11.479839 10.556415 8.086366 11.515520 10.373424 5.683646 9.122691 6.934165 5.023104 2.524738 11.426940 4.348085 0.000000 9.894772 5.330362 11.306840 13.019747 11.534181 13.496497 9.476091 7.642212 10.155475 8.253516 8.600416 10.365578 6.393427 8.505179 6.248508 7.399336 3.918134 12.673790 3.449678 3.446137 2.181828 2.183446 1.095064 11.242645 10.033004 7.881367 10.905637 9.875470 5.758931 9.435686 7.570429 4.354291 4.364279 11.475662 2.515011 2.517172 0.000000 5.518900 10.444033 3.639432 2.580807 3.287662 1.016230 5.059854 6.958692 4.903109 6.134897 6.654024 4.538609 8.260055 7.710853 9.138254 8.900827 11.310682 2.058254 11.341526 12.402294 12.469609 13.435276 13.472233 3.961949 5.684138 6.605258 4.645290 5.370713 8.708099 7.743578 9.777893 10.634236 12.524990 4.189295 12.665895 14.312541 14.372101 0.000000 5.207055 9.401207 2.186184 3.244348 2.533627 1.018607 4.409831 6.088619 4.697339 5.202731 6.052292 3.925525 7.247747 7.151322 8.198078 8.159198 10.232082 2.086688 10.370834 11.210642 11.471067 12.230973 12.356499 4.055533 5.661032 5.477035 4.434480 4.546300 7.564566 7.383847 9.074778 9.788828 11.278097 2.714418 11.755190 13.043748 13.250506 1.775899 0.000000 C17H16N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:23,21,22,19,20,16,14,10,13,12,9,7,8,17,15,11,18,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NNC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;;;s1s7;s7s8;s1s8;s5s7;s8;s11;s2s13;s14s15;s2;s4s5s6;s17;s17;s19;s20;s21s22;s9;s9;s10;s12;s12;s13;s14;s16;s19;s20;s3;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6288502 0.0961791 0.0905251 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= 14535 NPrTT= 75222 LenC2= 11668 LenP2D= 36666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1066.03413139740 -1065.86359090273 0.170540494664 -1066.23648015224 -0.372889249509 -1066.16480791567 0.071672236576 -1066.36068649716 -0.195878581491 -1066.40052636653 -0.039839869373 -1066.40183254888 -0.001306182352 -1066.40245341658 -0.000620867698 -1066.40254534708 -0.000091930499 -1066.40254885400 -0.000003506915 -1066.40249139445 0.000057459549 -1066.40249599366 -0.000004599209 -1066.40249483250 0.000001161161 -1066.40249620446 -0.000001371968 -1066.40249622093 -0.000000016468 -1066.40249622143 -0.000000000501 -1066.40249622152 -0.000000000084 -1066.40249622155 -0.000000000031 -1066.40249622 18 1.061337426015e+03 -6.016664671019e+03 2.125449469232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 6.65D+02 1.21D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.83D+02 2.15D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.62D-01 7.13D-02. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.28D-04 1.36D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 8.50D-08 3.38D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 6.41D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.72D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.247 24.020 189.727 -26.079 8.443 158.979 536.038 49.718 376.910 -91.565 24.918 327.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4589.200S 2017-07-16T01:22:20.000+02:00 -18.82650 -18.79856 -18.78885 -18.73791 -14.07787 -14.02388 -10.03490 -9.96792 -9.96445 -9.96409 -9.95598 -9.95273 -9.92415 -9.92396 -9.91678 -9.91379 -9.91139 -9.91077 -9.90987 -9.90901 -9.90781 -9.90545 -9.90411 -1.00991 -0.97884 -0.96576 -0.95358 -0.83736 -0.80830 -0.78846 -0.77375 -0.74750 -0.70265 -0.68859 -0.67865 -0.66580 -0.64834 -0.61490 -0.57428 -0.56818 -0.55303 -0.54330 -0.53571 -0.51836 -0.50183 -0.49369 -0.48367 -0.46211 -0.45841 -0.44257 -0.43763 -0.42571 -0.41600 -0.41181 -0.40642 -0.39554 -0.39266 -0.38475 -0.37864 -0.37057 -0.36407 -0.36195 -0.35661 -0.35327 -0.34733 -0.34419 -0.32981 -0.32388 -0.31900 -0.30411 -0.29120 -0.28771 -0.28666 -0.26631 -0.25648 -0.23534 -0.22950 -0.22484 -0.21844 -0.21485 -0.20089 -0.17607 -0.07327 -0.04332 -0.03628 -0.02677 -0.02448 0.00057 0.00675 0.03869 0.05108 0.06635 0.06822 0.08850 0.09108 0.09610 0.10441 0.10798 0.11645 0.12726 0.12938 0.13315 0.13906 0.13954 0.14575 0.14715 0.15020 0.15703 0.15743 0.16631 0.18148 0.18469 0.18891 0.19684 0.20420 0.21488 0.21882 0.22543 0.23298 0.24160 0.24624 0.25579 0.26166 0.26503 0.27373 0.28275 0.28774 0.29221 0.29539 0.30072 0.31028 0.31443 0.32161 0.32635 0.32961 0.34090 0.34379 0.34491 0.35109 0.36079 0.36600 0.36738 0.36999 0.37246 0.37802 0.38679 0.38823 0.39170 0.39716 0.39933 0.40310 0.40969 0.41573 0.41771 0.42210 0.42951 0.43787 0.44374 0.44931 0.45880 0.47115 0.47525 0.47634 0.48524 0.48717 0.50964 0.51872 0.52561 0.52818 0.54803 0.56290 0.57086 0.57845 0.58645 0.59711 0.60794 0.61371 0.62007 0.62877 0.63146 0.63822 0.64853 0.66481 0.68088 0.69298 0.70912 0.71529 0.73820 0.75287 0.76198 0.77932 0.78839 0.79965 0.80088 0.81996 0.82728 0.87215 0.87299 0.88474 0.88742 0.90228 0.90460 0.92229 0.93205 0.94034 0.95005 0.95944 0.96240 0.97355 0.98328 0.99610 1.00044 1.03622 1.04625 1.05031 1.05898 1.08499 1.10159 1.10737 1.13048 1.14423 1.16018 1.16986 1.19968 1.20720 1.24866 1.25933 1.28568 1.31641 1.31740 1.35882 1.39256 1.44521 1.46501 1.48587 1.61583 1.69290 1.76636 1.82614 22.26999 22.30285 22.37091 22.46253 22.52070 22.52537 22.55457 22.57894 22.60214 22.61600 22.62834 22.64716 22.66734 22.71166 22.75519 22.76637 22.78255 31.42662 31.44997 41.42422 41.55205 41.56327 41.58666 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 O 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 H H -0.259050 -0.310886 -0.420331 -0.299809 -0.096957 -0.626884 0.453375 0.408236 -0.452071 -0.477280 0.129734 -0.594122 -0.540714 -0.339630 0.312545 -0.379627 0.345423 0.271918 -0.353790 -0.386356 -0.210808 -0.194741 -0.255277 0.269950 0.218316 0.246164 0.261282 0.239483 0.269553 0.254856 0.259633 0.264093 0.256008 0.371035 0.225936 0.228135 0.228444 0.339915 0.344298 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 23 O O O O N N C C C C C C C C C C C C C C C C C -0.259050 -0.310886 -0.049296 -0.299809 -0.096957 0.057329 0.453375 0.408236 0.036195 -0.231116 0.129734 -0.093357 -0.271161 -0.084774 0.312545 -0.119994 0.345423 0.271918 -0.089698 -0.130348 0.015128 0.033394 -0.026832 0.00000 2.54876512e-01 -1.36007489e+00 7.68761053e-01 3.28246857e+02 2.40204657e+01 1.89727312e+02 -2.60792306e+01 8.44321217e+00 1.58979229e+02 -8.3696 -4.4071 0.0004 0.0006 0.0008 7.3570 13.3283 19.8550 36.1312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1618 19.6532 36.0548 43.8759 46.7599 59.9136 87.0569 123.3122 135.9031 147.6150 185.0427 208.9270 252.9473 270.3290 290.1738 303.5539 332.0315 358.7338 369.4734 388.7601 411.2500 418.9962 429.6280 455.1464 476.5393 481.9550 505.3914 528.6069 533.7848 549.9377 566.0595 573.5420 604.3125 610.1840 620.9836 662.9539 688.9602 692.0712 715.3077 726.7429 740.1624 750.9719 762.4541 816.7395 826.4248 833.5197 868.6639 871.9495 899.3055 901.1537 916.0176 941.4071 944.6308 965.6310 966.9454 984.6382 985.5326 1008.5392 1018.9855 1019.7493 1047.4157 1078.6883 1100.8173 1112.4790 1136.3502 1153.9770 1166.8238 1172.4240 1189.2316 1202.5221 1212.0743 1240.7232 1258.9486 1271.7231 1295.4178 1307.9553 1329.8649 1335.4055 1370.1264 1380.4501 1388.5648 1398.9190 1429.0026 1443.3523 1445.6706 1466.6895 1471.6233 1477.7529 1557.4400 1581.1335 1594.0826 1608.6880 1615.0413 1639.4764 1667.1820 2930.1706 3012.8305 3073.3281 3093.8688 3121.9231 3129.4410 3138.6124 3142.2921 3156.3514 3159.4446 3164.9404 3173.8447 3179.2717 3494.9681 3538.3641 3701.8805 6.3007 6.1950 4.5218 4.9969 4.9010 6.7382 4.8441 4.0023 6.4071 5.7020 4.3048 4.6536 5.3350 5.6628 5.1773 5.0966 3.1403 3.0059 2.8018 1.5496 2.9704 3.8734 3.8922 3.2366 3.4382 3.6326 5.1892 1.8847 2.0484 5.0371 6.3184 3.8070 1.0974 6.3525 4.0177 5.4986 7.7459 2.3354 4.9242 4.5079 4.3050 2.8864 2.0547 3.8939 1.5784 1.2995 1.6194 2.5896 2.8041 1.5984 1.6059 3.4439 1.4148 5.9432 1.3653 1.3034 5.9781 2.0549 2.3308 2.1082 2.2030 1.4968 1.8514 3.1945 1.9431 1.9266 1.1394 1.1792 2.6594 2.0892 1.2946 1.2142 1.6913 2.5248 1.3978 1.3493 1.3941 1.4193 2.1486 4.5403 8.9638 2.6353 3.7370 2.3706 1.1375 1.4447 1.8440 2.2309 1.3389 7.3615 6.4560 6.8749 6.8043 4.9311 7.2265 1.0709 1.0589 1.1039 1.0918 1.0926 1.0848 1.0892 1.0919 1.0929 1.0884 1.0958 1.1004 1.0972 1.0684 1.0446 1.1045 0.0005 0.0014 0.0035 0.0057 0.0063 0.0143 0.0216 0.0359 0.0697 0.0732 0.0868 0.1197 0.2011 0.2438 0.2568 0.2767 0.2040 0.2279 0.2254 0.1380 0.2960 0.4007 0.4233 0.3950 0.4600 0.4971 0.7809 0.3103 0.3439 0.8975 1.1928 0.7378 0.2361 1.3935 0.9128 1.4239 2.1663 0.6591 1.4845 1.4028 1.3895 0.9591 0.7037 1.5304 0.6351 0.5319 0.7200 1.1600 1.3361 0.7648 0.7939 1.7983 0.7438 3.2651 0.7521 0.7445 3.4210 1.2315 1.4259 1.2917 1.4240 1.0262 1.3218 2.3294 1.4783 1.5116 0.9140 0.9550 2.2160 1.7799 1.1206 1.1012 1.5794 2.4058 1.3820 1.3600 1.4527 1.4913 2.3764 5.0977 10.1830 3.0385 4.4961 2.9097 1.4007 1.8311 2.3529 2.8704 1.9135 10.8432 9.6657 10.4824 10.4568 7.8091 11.8343 5.4175 5.6629 6.1432 6.1571 6.2740 6.2597 6.3218 6.3525 6.4148 6.4011 6.4672 6.5308 6.5345 7.6889 7.7058 8.9182 1.5173 0.5010 2.9722 2.0057 0.3052 2.3898 4.4377 8.4691 1.4634 1.1358 7.3287 1.9720 14.3813 2.1355 0.4187 23.3453 3.3763 11.4286 47.2105 27.3721 0.2317 6.5510 6.6991 9.4468 26.2866 4.5923 15.1057 145.7463 69.9957 0.9918 10.3253 33.8784 118.5912 1.4779 1.2272 1.1277 81.3718 18.5714 7.6965 17.6580 4.9361 26.0796 61.2473 21.6337 44.2868 6.4724 5.3015 20.5039 31.8458 2.6792 11.2408 53.6846 2.4052 11.1702 0.2287 0.7227 0.0932 7.5604 12.9738 19.0165 4.9903 10.6855 28.0025 17.4417 13.2225 15.6215 36.7700 64.9278 251.5199 126.4926 96.2208 17.2845 10.7564 83.2619 77.4329 1.0191 20.5446 41.5825 19.8275 14.3665 20.1821 212.2783 88.0106 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