Gaussian 09 GINC-KIMIK2033 CBGUSER 000146892 EM64L-G09RevD.01 20-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 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30598.inp" -scrdir="/scratch/" chk=000146892.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 000146892 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 16 16 16 14 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 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 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 2 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 6 8 4 11 15 15 30 9 10 11 7 17 18 14 19 20 12 13 12 21 13 22 23 24 25 26 27 28 29 16 31 32 33 1.4269 1.361 1.4076 1.4209 1.2291 1.3714 1.0142 1.39 1.3903 1.5005 1.521 1.0979 1.0963 1.518 1.0967 1.0965 1.395 1.3949 1.3949 1.0866 1.3949 1.0865 1.0978 1.0978 1.0866 1.0859 1.0946 1.0945 1.0948 1.5052 1.0936 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 2 2 15 9 9 10 1 1 1 7 7 17 6 6 6 14 14 19 1 1 12 5 5 12 5 5 13 2 2 2 5 5 23 8 8 9 8 8 10 7 7 7 27 27 28 3 3 4 15 15 15 31 31 32 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 11 15 30 30 10 11 11 7 17 18 17 18 18 14 19 20 19 20 20 12 13 13 12 21 21 13 22 22 5 23 24 23 24 24 9 25 25 10 26 26 27 28 29 28 29 29 4 16 16 31 32 33 32 33 33 117.0686 108.5018 115.2855 118.2879 126.146 120.6766 119.6652 119.6582 108.8616 111.5058 109.0084 107.8663 110.1361 109.4511 111.8447 109.6261 109.5877 109.8048 109.8701 105.9347 119.978 120.0265 119.9955 119.6651 120.947 119.3877 119.6622 120.9157 119.4216 109.052 110.116 109.994 109.9424 110.1759 107.5492 120.0034 120.3171 119.6796 119.9972 122.3492 117.6325 111.0426 110.2726 110.9982 108.0439 108.3074 108.0673 125.519 121.3982 113.0798 109.1932 109.0272 111.6391 109.5385 108.3998 109.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 11 11 4 4 4 2 2 30 30 10 10 11 11 9 9 11 11 9 9 9 10 10 10 1 1 1 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 13 13 1 1 12 12 5 5 21 21 5 5 22 22 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 6 6 6 8 8 4 4 11 11 11 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 7 17 18 12 13 15 30 5 23 24 3 16 3 16 12 21 12 21 13 22 13 22 2 23 24 2 23 24 14 19 20 14 19 20 14 19 20 27 28 29 27 28 29 27 28 29 9 25 9 25 10 26 10 26 8 25 8 25 8 26 8 26 31 32 33 31 32 33 150.8469 31.9603 -88.9906 -150.0057 29.9835 150.0009 -24.2909 179.995 59.2798 -59.0778 2.0793 -177.2997 175.8527 -3.5263 0.0047 179.8544 -179.9904 -0.1406 0.0013 179.7524 179.9963 -0.2526 89.9969 -149.1816 -30.819 -89.9981 30.8234 149.186 -179.3883 -57.3495 58.5168 -58.2471 63.7916 179.6579 61.1489 -176.8123 -60.9461 60.4901 -179.781 -60.0516 -61.4461 58.2827 178.0122 -177.5769 -57.848 61.8814 179.9905 0.0406 0.0013 -179.9487 -179.9845 1.7247 0.0047 -178.286 -0.0059 179.9443 -179.8581 0.0922 -0.006 178.3641 -179.7608 -1.3907 42.7743 -76.8715 162.6199 -137.8178 102.5363 -17.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7047 LenP2D= 22700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.26D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00154 0.00341 0.00430 0.00596 0.00771 0.01156 0.01634 0.01752 0.01955 0.02149 0.02155 0.02163 0.02188 0.02215 0.02230 0.02278 0.02421 0.02706 0.03725 0.03804 0.04906 0.05192 0.05557 0.05573 0.05644 0.06493 0.06946 0.07264 0.07570 0.08258 0.10727 0.11518 0.12093 0.13656 0.13797 0.14744 0.15429 0.15560 0.15882 0.15986 0.15992 0.16012 0.16074 0.16090 0.16124 0.16350 0.20890 0.21634 0.22050 0.22170 0.22472 0.22692 0.23098 0.23658 0.24160 0.25104 0.25700 0.27457 0.27932 0.30176 0.30362 0.30837 0.32512 0.33646 0.33885 0.33999 0.34063 0.34078 0.34104 0.34243 0.34293 0.34329 0.34373 0.34414 0.34726 0.35137 0.35215 0.35232 0.35569 0.36724 0.38528 0.42463 0.42813 0.44101 0.46018 0.46247 0.46833 0.47356 0.48316 0.52345 0.57850 0.92049 RFO step: Lambda=-2.61885281D-09. 1 2 0.00034976 0.00000007 0.00000010 0.00000010 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 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 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 2.78661 2.64984 2.71204 2.88489 2.39182 2.62517 1.93266 2.69023 2.66989 2.83933 2.89225 2.09873 2.09883 2.91852 2.08969 2.08987 2.68385 2.67827 2.65215 2.07144 2.67178 2.07338 2.09069 2.08433 2.06787 2.06668 2.09065 2.08667 2.09076 2.88693 2.08554 2.08462 2.08657 2.06011 1.93267 2.09960 1.98404 2.16152 2.07476 2.08483 2.12359 1.86904 1.91394 1.91334 1.93634 1.93588 1.89522 1.94861 1.89883 1.89860 1.92526 1.92517 1.86515 2.01276 2.17298 2.09744 2.10439 2.07276 2.10595 2.11611 2.08818 2.07890 1.86423 1.88491 1.86372 1.96497 1.95324 1.92746 2.09404 2.06845 2.12069 2.07959 2.11614 2.08746 1.94428 1.93229 1.94434 1.87905 1.88199 1.87907 2.14343 2.15348 1.98583 1.89419 1.90487 1.98519 1.87753 1.89924 1.89994 -3.13851 1.04224 -1.03697 3.13544 -0.00617 1.40803 -2.01530 -2.66122 1.50433 -0.56875 -0.18917 2.98355 -3.01917 0.15355 -0.00442 3.12326 3.13566 -0.01985 0.00990 -3.13118 -3.13015 0.01196 1.20507 -3.01206 -0.82877 -1.93807 0.12798 2.31127 3.14021 -1.01413 1.01163 -1.05486 1.07399 3.09975 1.05309 -3.10126 -1.07549 1.05323 -3.13954 -1.04906 -1.06032 1.03010 3.12058 -3.11676 -1.02635 1.06413 -3.13542 0.00375 0.00618 -3.13783 3.14077 -0.00357 -0.00083 3.13801 -0.00352 3.14057 -3.13093 0.01316 -0.00730 3.13700 3.13378 -0.00511 1.04587 -0.99552 -3.12075 -2.12706 2.11474 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00010 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00023 -0.00023 -0.00022 0.00019 0.00018 0.00020 -0.00041 0.00025 0.00025 0.00028 -0.00022 -0.00016 0.00047 0.00053 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00009 -0.00005 -0.00005 -0.00006 -0.00012 -0.00011 -0.00012 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00007 0.00008 0.00007 0.00000 0.00002 0.00001 2.78655 2.64985 2.71210 2.88489 2.39182 2.62517 1.93266 2.69025 2.66988 2.83933 2.89226 2.09873 2.09884 2.91852 2.08969 2.08987 2.68385 2.67826 2.65215 2.07144 2.67179 2.07338 2.09069 2.08432 2.06786 2.06668 2.09065 2.08667 2.09076 2.88692 2.08555 2.08461 2.08657 2.06014 1.93264 2.09955 1.98394 2.16149 2.07477 2.08482 2.12359 1.86905 1.91397 1.91337 1.93631 1.93586 1.89519 1.94863 1.89881 1.89859 1.92527 1.92518 1.86515 2.01277 2.17296 2.09746 2.10437 2.07274 2.10598 2.11611 2.08818 2.07890 1.86424 1.88488 1.86372 1.96497 1.95327 1.92744 2.09403 2.06845 2.12070 2.07958 2.11613 2.08747 1.94429 1.93229 1.94434 1.87905 1.88199 1.87907 2.14342 2.15348 1.98584 1.89419 1.90487 1.98519 1.87751 1.89924 1.89995 -3.13874 1.04201 -1.03719 3.13562 -0.00599 1.40823 -2.01571 -2.66097 1.50458 -0.56846 -0.18939 2.98339 -3.01870 0.15408 -0.00440 3.12326 3.13567 -0.01986 0.00987 -3.13118 -3.13016 0.01197 1.20511 -3.01205 -0.82876 -1.93806 0.12798 2.31126 3.14013 -1.01420 1.01154 -1.05491 1.07394 3.09969 1.05297 -3.10136 -1.07562 1.05332 -3.13944 -1.04896 -1.06022 1.03020 3.12068 -3.11666 -1.02624 1.06424 -3.13545 0.00375 0.00616 -3.13783 3.14079 -0.00353 -0.00082 3.13804 -0.00351 3.14055 -3.13091 0.01316 -0.00728 3.13699 3.13378 -0.00514 1.04593 -0.99544 -3.12068 -2.12705 2.11476 -0.01048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001334 0.000350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.525140e-09 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 6 8 4 11 15 15 30 9 10 11 7 17 18 14 19 20 12 13 12 21 13 22 23 24 25 26 27 28 29 16 31 32 33 1.4746 1.4022 1.4352 1.5266 1.2657 1.3892 1.0227 1.4236 1.4128 1.5025 1.5305 1.1106 1.1107 1.5444 1.1058 1.1059 1.4202 1.4173 1.4035 1.0962 1.4138 1.0972 1.1063 1.103 1.0943 1.0936 1.1063 1.1042 1.1064 1.5277 1.1036 1.1031 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 2 2 15 9 9 10 1 1 1 7 7 17 6 6 6 14 14 19 1 1 12 5 5 12 5 5 13 2 2 2 5 5 23 8 8 9 8 8 10 7 7 7 27 27 28 3 3 4 15 15 15 31 31 32 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 11 15 30 30 10 11 11 7 17 18 17 18 18 14 19 20 19 20 20 12 13 13 12 21 21 13 22 22 5 23 24 23 24 24 9 25 25 10 26 26 27 28 29 28 29 29 4 16 16 31 32 33 32 33 33 118.0359 110.734 120.298 113.6772 123.8457 118.8749 119.4522 121.6728 107.088 109.6609 109.6265 110.944 110.9177 108.5883 111.6472 108.7949 108.7819 110.3095 110.3043 106.865 115.3228 124.5026 120.1745 120.5725 118.7603 120.6623 121.2443 119.6437 119.112 106.8126 107.9973 106.7831 112.5845 111.9127 110.4353 119.9795 118.5137 121.5066 119.1515 121.2457 119.6026 111.3991 110.712 111.4025 107.6618 107.8301 107.6629 122.8093 123.3855 113.7796 108.5289 109.1411 113.7429 107.5744 108.8182 108.8585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 11 11 4 4 4 2 2 30 30 10 10 11 11 9 9 11 11 9 9 9 10 10 10 1 1 1 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 13 13 1 1 12 12 5 5 21 21 5 5 22 22 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 6 6 6 8 8 4 4 11 11 11 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 7 17 18 12 13 15 30 5 23 24 3 16 3 16 12 21 12 21 13 22 13 22 2 23 24 2 23 24 14 19 20 14 19 20 14 19 20 27 28 29 27 28 29 27 28 29 9 25 9 25 10 26 10 26 8 25 8 25 8 26 8 26 31 32 33 31 32 -179.8235 59.7158 -59.4138 179.6473 -0.3535 80.6743 -115.4683 -152.4765 86.1916 -32.5868 -10.8386 170.9448 -172.9855 8.7979 -0.253 178.9494 179.6604 -1.1372 0.567 -179.4034 -179.3443 0.6852 69.0457 -172.5783 -47.485 -111.0435 7.3326 132.4259 179.9209 -58.1053 57.9624 -60.439 61.5348 177.6025 60.3374 -177.6888 -61.6211 60.3454 -179.8825 -60.1068 -60.7518 59.0203 178.796 -178.5774 -58.8053 60.9704 -179.6466 0.2148 0.3541 -179.7845 179.9532 -0.2043 -0.0476 179.7949 -0.2017 179.9412 -179.3888 0.754 -0.418 179.7368 179.5526 -0.2926 59.9237 -57.0394 -178.8056 -121.8714 121.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.251526 0.000000 8.308385 2.700765 0.000000 7.629820 1.407570 2.313007 0.000000 4.141360 2.379589 4.889108 3.624504 0.000000 1.426873 6.880702 8.891199 8.265725 4.956555 0.000000 2.398454 8.124383 9.914123 9.527758 6.277438 1.520987 0.000000 1.360993 4.931055 7.100530 6.294177 2.780367 2.378167 3.609440 0.000000 3.658410 3.208911 5.269339 4.439434 1.389996 4.750199 5.867461 2.416111 0.000000 3.658759 3.209059 5.762123 4.439479 1.390307 4.153398 5.600980 2.416041 2.415979 0.000000 5.641885 1.420890 4.002115 2.295544 1.500525 6.418486 7.750176 4.280892 2.499650 2.499825 0.000000 2.386543 4.431849 6.407295 5.742759 2.407672 3.614351 4.602208 1.394985 1.394852 2.789721 3.781410 0.000000 2.387071 4.432087 6.818478 5.742912 2.407964 2.783825 4.257235 1.394921 2.789847 1.394923 3.781627 2.416074 0.000000 3.755141 9.030891 10.753228 10.413723 7.343416 2.517137 1.518009 4.837741 7.115043 6.493240 8.764738 5.941241 5.180386 0.000000 8.478827 2.347549 1.229109 1.371396 4.677386 9.098364 10.251955 7.188326 5.269907 5.546893 3.495927 6.534916 6.760405 11.114771 0.000000 9.903791 3.691258 2.388320 2.401000 5.969340 10.540865 11.727908 8.589444 6.597455 6.830560 4.633515 7.915136 8.110582 12.586327 1.505210 0.000000 2.095214 6.343737 8.231482 7.719257 4.695414 1.097894 2.131525 2.531331 4.666530 3.823204 6.075358 3.730599 2.599575 2.719712 8.486048 9.937757 0.000000 2.063182 7.302654 9.497525 8.642920 5.291733 1.096263 2.159445 2.876534 5.266035 4.306929 6.713604 4.221500 2.939224 2.777145 9.586178 10.980335 1.791299 0.000000 2.628820 7.965450 9.520667 9.370732 6.269213 2.153299 1.096701 3.711161 5.701651 5.788167 7.713914 4.437014 4.547678 2.152959 9.971889 11.467730 2.482222 3.063929 0.000000 2.637312 8.767275 10.643627 10.165290 6.757361 2.152692 1.096542 3.986419 6.236323 6.143221 8.255423 4.893174 4.773911 2.153668 10.938537 12.399390 3.044787 2.495716 1.750850 0.000000 4.531407 3.306066 4.975135 4.340605 2.160118 5.699750 6.700337 3.396625 1.086578 3.404745 2.717003 2.147962 3.876379 8.000046 5.008953 6.260229 5.638352 6.271326 6.420535 7.019093 0.000000 4.532202 3.308253 5.872344 4.341952 2.159979 4.798066 6.282016 3.396694 3.404385 1.086467 2.716579 3.876144 2.148298 6.995624 5.518813 6.692848 4.363837 4.791256 6.559335 6.871840 4.309036 0.000000 6.104309 2.072953 4.620936 2.545420 2.140219 6.770284 8.192095 4.768338 3.351615 2.636637 1.097833 4.508763 4.005993 9.120688 3.900418 4.825293 6.428431 6.901205 8.285621 8.688132 3.694384 2.449728 0.000000 6.108064 2.071409 4.164934 2.541931 2.143127 7.055801 8.331461 4.772173 2.640643 3.354082 1.097783 4.010024 4.511985 9.458206 3.604503 4.577335 6.827825 7.376468 8.245156 8.740565 2.455586 3.694167 1.771199 0.000000 2.634545 5.239695 6.946962 6.504393 3.391010 3.960529 4.634079 2.157962 2.151064 3.876259 4.649270 1.086550 3.402864 6.074687 7.176477 8.544583 4.229969 4.668839 4.308324 4.778994 2.466060 4.962691 5.451858 4.704742 0.000000 2.669965 5.224578 7.605388 6.484631 3.376251 2.538657 4.049093 2.178516 3.874817 2.128381 4.627386 3.415198 1.085883 4.716376 7.524882 8.846632 2.314572 2.367794 4.555883 4.599943 4.961384 2.432423 4.669425 5.433639 4.321979 0.000000 4.084802 8.651132 10.233651 10.006839 7.194020 2.784133 2.166969 4.942174 7.082201 6.313862 8.539621 6.036060 5.112850 1.094602 10.639353 12.105111 2.531597 3.152845 2.512171 3.070482 7.977190 6.731866 8.893248 9.311103 6.274499 4.630911 0.000000 4.550494 9.945250 11.549178 11.336477 8.276645 3.466047 2.157235 5.712244 7.937312 7.502760 9.710078 6.707515 6.187163 1.094509 11.979366 13.465715 3.721744 3.773405 2.480417 2.478580 8.758747 8.048890 10.119865 10.363649 6.698765 5.782528 1.771521 0.000000 4.088198 9.400426 11.296334 10.760279 7.625079 2.780105 2.166572 5.151896 7.522456 6.640559 9.034288 6.381335 5.313237 1.094812 11.558512 12.998969 3.087662 2.590589 3.069933 2.515323 8.470703 7.035412 9.269853 9.754853 6.609977 4.669268 1.774720 1.771953 0.000000 8.010699 2.088738 3.241597 1.014178 3.895784 8.667463 10.003942 6.654764 4.825644 4.638075 2.427112 6.154406 6.008558 10.898792 2.133083 2.622265 8.181362 8.935929 9.935478 10.590338 4.755477 4.410050 2.286817 2.551649 6.957626 6.700497 10.537882 11.859326 11.161303 0.000000 10.569376 4.404421 2.617659 3.218841 6.761560 11.114884 12.258818 9.286636 7.399764 7.534869 5.501975 8.664415 8.780212 13.034183 2.131676 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13219 0.85949 0.93636 0.88696 1.03356 1.20893 1.23915 0.19357 0.37490 0.37868 1.13253 0.85907 0.96711 0.92528 0.87202 1.12043 1.38388 0.16879 0.27632 0.44206 1.13247 0.85924 0.97475 0.83180 1.30865 1.05225 1.03964 0.41926 0.28552 0.31633 1.15926 0.83104 0.84781 0.65864 0.82574 1.09057 1.15003 0.07633 0.25570 0.37033 1.17428 0.81396 0.75358 0.36227 0.89199 0.81578 0.92641 -0.16250 0.19220 -0.25136 1.17435 0.81416 0.74829 0.59850 0.89102 0.86346 0.86184 0.08133 0.11919 0.12016 1.17423 0.81422 0.72683 0.59462 0.88339 0.90635 0.89707 0.10934 0.15095 0.14333 1.17439 0.81399 0.77909 0.25854 0.78549 0.82209 0.96206 -0.04161 0.17662 -0.08623 1.17437 0.81401 0.75581 0.52950 0.93193 0.76293 0.93468 0.11051 0.23965 0.11112 1.17436 0.81396 0.75285 0.54786 0.92718 0.76201 0.94092 0.08372 0.23235 0.16640 1.17429 0.81406 0.74510 0.67917 0.89968 0.77178 0.97383 0.12995 0.08258 0.22034 1.17431 0.81407 0.74956 0.53000 0.92033 0.79456 0.93409 0.05437 0.23794 0.17374 1.17427 0.81407 0.74836 0.51416 0.93628 0.80629 0.91954 0.06589 0.27391 0.12029 1.17420 0.81438 0.72575 0.67009 0.91383 0.90530 0.90942 0.20113 0.17705 0.18840 1.17446 0.81429 0.79590 0.17335 0.90882 0.82176 0.79167 0.09542 0.07786 0.10520 1.17416 0.81433 0.73054 0.69138 0.88338 0.94338 0.93019 0.15466 0.24269 0.20587 0.51827 0.27453 0.52170 0.27509 0.51593 0.26380 0.51664 0.26327 0.51907 0.23548 0.52033 0.24248 0.52273 0.28160 0.52016 0.26271 0.51547 0.22897 0.52020 0.22673 0.51485 0.27325 0.51438 0.25600 0.51491 0.27507 0.49649 0.19212 0.50749 0.23128 0.50915 0.23888 0.51510 0.28378 -0.7209 3.5839 -3.3767 4.9765 -75.5767 -101.9225 -90.8037 22.5677 -6.4433 2.3994 13.8576 -12.4882 -1.3693 22.5677 -6.4433 2.3994 63.0066 11.4643 6.7975 -8.5645 39.4284 -56.5108 2.0018 13.8897 -3.0749 14.3789 -7516.9618 -724.5962 -422.0623 188.7472 -155.8144 -35.0500 7.5070 -15.2771 1.0769 -1606.1334 -1493.6446 -197.0304 23.0812 -46.3774 -4.7345 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340630 0.000000 7.219929 2.812877 0.000000 7.636707 1.435151 2.331786 0.000000 4.236235 2.432078 3.899639 3.659448 0.000000 1.474611 7.306117 8.498984 8.668677 5.156991 0.000000 2.417289 8.654877 9.630651 9.994308 6.545099 1.530512 0.000000 1.402233 4.999248 6.037688 6.300758 2.837230 2.466682 3.737307 0.000000 3.683954 3.060654 3.596560 4.133159 1.423608 4.910106 6.099908 2.445150 0.000000 3.758371 3.472381 5.304314 4.791384 1.412845 4.314009 5.808545 2.441279 2.442404 0.000000 5.737569 1.526617 3.211545 2.437525 1.502510 6.635818 8.042522 4.339560 2.527383 2.546156 0.000000 2.384726 4.337782 4.842546 5.486884 2.455364 3.740187 4.790740 1.420232 1.403459 2.819861 3.821829 0.000000 2.495273 4.653182 6.235197 6.014439 2.463189 2.901233 4.403614 1.417278 2.833928 1.413847 3.847388 2.459515 0.000000 3.809574 9.812459 11.004315 11.191560 7.691344 2.543939 1.544417 4.997025 7.428798 6.761940 9.158661 6.189140 5.356403 0.000000 7.949693 2.449711 1.265696 1.389178 4.226991 9.131568 10.357791 6.682178 4.298438 5.543931 3.175769 5.633040 6.650058 11.661874 0.000000 9.469207 3.789438 2.462490 2.444410 5.721982 10.659027 11.877875 8.209101 5.815770 7.008345 4.556845 7.138934 8.157425 13.188252 1.527699 0.000000 2.123658 7.133259 8.639552 8.544909 5.174083 1.110598 2.188856 2.758075 5.110025 4.200554 6.599154 4.081275 2.848097 2.811311 9.145282 10.661927 0.000000 2.123264 7.457295 8.679292 8.794337 5.165951 1.110653 2.188565 2.755429 5.101581 4.198270 6.587198 4.075860 2.848078 2.810116 9.287231 10.808323 1.803709 0.000000 2.627961 8.687023 9.603566 10.015691 6.762133 2.157744 1.105817 3.965287 6.186640 6.151955 8.255536 4.842545 4.791814 2.189431 10.341369 11.842139 2.520377 3.091296 0.000000 2.626608 8.949913 9.637387 10.224940 6.754969 2.157645 1.105910 3.962455 6.178501 6.149660 8.245082 4.836730 4.791141 2.189435 10.463898 11.970783 3.091415 2.520434 1.776362 0.000000 4.561084 2.966565 2.673297 3.722930 2.174829 5.879786 6.967320 3.444224 1.096158 3.430095 2.712234 2.177239 3.929938 8.359738 3.565265 5.032565 6.117809 6.111834 6.973812 6.967262 0.000000 4.657228 3.704910 5.855423 4.948355 2.175631 4.968012 6.496269 3.432643 3.438908 1.097185 2.763663 3.917022 2.170761 7.270862 5.888142 7.261450 4.720852 4.722869 6.906499 6.907278 4.337220 0.000000 6.276717 2.144352 4.135100 2.892916 2.181360 6.980070 8.455943 4.882777 3.463329 2.679112 1.106346 4.632436 4.088548 9.437014 3.865531 5.068591 6.858994 6.813309 8.754537 8.718441 3.790134 2.436750 0.000000 6.208167 2.125919 2.638511 2.462856 2.170494 7.210717 8.556557 4.849913 2.775422 3.347733 1.102980 4.126508 4.544802 9.738603 2.759852 4.071490 7.316588 7.114331 8.793489 8.627345 2.633731 3.643475 1.814576 0.000000 2.560709 5.088940 5.117796 6.117321 3.456386 4.032860 4.772002 2.167545 2.184556 3.913848 4.710360 1.094268 3.439600 6.273026 6.058469 7.507022 4.508902 4.504273 4.676943 4.671046 2.534385 5.010958 5.605667 4.874487 0.000000 2.787589 5.531488 7.288741 6.907886 3.446733 2.596764 4.116744 2.193791 3.927476 2.173163 4.718018 3.458200 1.093641 4.785882 7.639170 9.128971 2.351369 2.358744 4.636678 4.640071 5.023409 2.487901 4.766442 5.464826 4.349993 0.000000 4.159219 9.763064 11.190751 11.175849 7.777108 2.819257 2.203634 5.212453 7.635016 6.761288 9.208574 6.468587 5.395003 1.106324 11.752191 13.271278 2.632600 3.186124 2.555460 3.116134 8.601993 7.173677 9.423112 9.893229 6.651869 4.718598 0.000000 4.606951 10.761402 11.823375 12.126684 8.654582 3.503826 2.193356 5.891669 8.284232 7.791895 10.138420 6.983972 6.379553 1.104220 12.535924 14.057787 3.821978 3.819976 2.533037 2.531646 9.160651 8.343168 10.465795 10.683099 6.929940 5.864730 1.784526 0.000000 4.157293 9.997185 11.218542 11.362999 7.768731 2.817453 2.203720 5.208646 7.626837 6.756673 9.196915 6.462986 5.391971 1.106382 11.859172 13.385266 3.184778 2.629239 3.116210 2.556904 8.595333 7.171572 9.386824 9.742804 6.647048 4.719056 1.788186 1.784585 0.000000 8.410165 2.069895 3.262010 1.022718 4.405037 9.359571 10.720193 7.065655 5.030685 5.375986 3.124158 6.357166 6.648797 11.855413 2.135029 2.637883 9.143571 9.477632 10.737178 11.017666 4.702772 5.359736 3.276487 3.278584 7.031549 7.459763 11.765942 12.815183 12.022000 0.000000 9.792753 4.390626 2.780914 3.172123 6.322512 11.044222 12.182817 8.607522 6.219251 7.643702 5.314430 7.453185 8.695966 13.540708 2.150212 1.103622 11.049146 11.288147 12.054210 12.268960 5.343471 7.991793 5.937146 4.877288 7.689369 9.698463 13.625096 14.362310 13.815229 3.374476 0.000000 9.876726 4.473244 2.773326 3.173901 6.125008 11.082683 12.293840 8.619811 6.197013 7.428401 4.936768 7.523580 8.583299 13.616279 2.157762 1.103131 11.174106 11.153953 12.321952 12.302589 5.379613 7.679645 5.413884 4.237998 7.865398 9.562764 13.770916 14.480500 13.751805 3.438958 1.780471 0.000000 10.043946 3.971784 3.375872 2.545811 6.127459 11.151378 12.432249 8.739628 6.429703 7.303746 4.837181 7.781672 8.534748 13.680395 2.216167 1.104165 11.063473 11.280212 12.409881 12.599308 5.768125 7.407079 5.142474 4.503576 8.248654 9.441013 13.690346 14.588971 13.861541 2.290228 1.795358 1.795411 0.000000 2.0752651 0.1508470 0.1435464 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7024 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.495455336977 -746.225037860882 0.270417476095 -746.703357633645 -0.478319772763 -746.776121634694 -0.072764001050 -746.844401828046 -0.068280193351 -746.856794610695 -0.012392782649 -746.858050177208 -0.001255566513 -746.858142237044 -0.000092059836 -746.858146701906 -0.000004464862 -746.858174556294 -0.000027854388 -746.858174164654 0.000000391640 -746.858174753155 -0.000000588500 -746.858174762695 -0.000000009540 -746.858174787577 -0.000000024882 -746.858174788445 -0.000000000868 -746.858174788457 -0.000000000013 -746.858174788473 -0.000000000016 -746.858174788 17 7.444616420208e+02 -3.802063478238e+03 1.281627365271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83625257e-01 1.41000274e+00 -1.32847796e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 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 -0.011858039 0.007039061 0.030991849 -0.011690931 -0.027229284 -0.002648241 -0.021646303 -0.032989512 0.027535431 0.010423426 -0.004556495 0.005776286 0.027811421 0.002358820 -0.007306859 -0.018136269 -0.011875962 -0.007134233 -0.001220427 0.005850023 0.006990744 0.006976321 0.000581866 -0.008359921 -0.006777213 0.002201659 0.010348955 -0.006801118 -0.001475576 -0.006234582 -0.018046146 0.026399804 0.003033800 -0.000582148 0.004570981 0.017652199 0.007091311 -0.001600736 -0.019720351 -0.003145435 -0.002455802 -0.002164257 0.024439963 0.017865255 -0.015692878 0.005295280 0.005309666 -0.008241416 0.007038373 -0.002993876 -0.003916448 -0.003191580 0.001803682 -0.009249271 0.004423748 -0.002219302 0.004567931 -0.003153095 0.005782236 0.001857563 0.004500653 0.000533098 0.003802363 0.003555946 -0.000410957 -0.005296969 0.001563639 0.003818958 -0.010796734 0.004153578 0.005859526 0.006495981 -0.004896005 -0.000319727 0.003919034 -0.006051229 -0.001371784 -0.001947831 0.003072941 -0.006348949 -0.003199668 -0.005166798 -0.003133145 0.001869256 -0.003416420 0.001923550 -0.006571438 0.002772482 0.003950076 -0.007076582 0.002699853 -0.003919534 0.001063525 0.004818871 0.001655097 0.005306581 0.005141351 0.005397280 -0.005653818 0.032989512 0.010287200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.890265252823 -746.890272811291 -0.000007558468 -746.890272543809 0.000000267481 -746.890272888737 -0.000000344927 -746.890272896030 -0.000000007293 -746.890272903209 -0.000000007179 -746.890272903368 -0.000000000159 -746.890272903377 -0.000000000009 -746.890272903 8 7.432647512503e+02 -3.791406721876e+03 1.277419545664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -18.804110 -18.785386 -18.733653 -14.067558 -10.006523 -9.959765 -9.950759 -9.944852 -9.908864 -9.906008 -9.903736 -9.901980 -9.898575 -9.895766 -9.895095 -9.891318 -0.990895 -0.961677 -0.930892 -0.794898 -0.769440 -0.720126 -0.689992 -0.673143 -0.664454 -0.629006 -0.596098 -0.555296 -0.549261 -0.530158 -0.515732 -0.480505 -0.475144 -0.434421 -0.434007 -0.428554 -0.422155 -0.403785 -0.388524 -0.384251 -0.373905 -0.373628 -0.371620 -0.361771 -0.350525 -0.345981 -0.330501 -0.325583 -0.317857 -0.310632 -0.305768 -0.298821 -0.295536 -0.272888 -0.270012 -0.240304 -0.221342 -0.211087 -0.202842 -0.187776 -0.036334 -0.031739 -0.024204 0.025153 0.053544 0.055932 0.081015 0.086131 0.095818 0.108749 0.114018 0.117028 0.120371 0.125098 0.141277 0.148400 0.153714 0.154515 0.160788 0.161926 0.166220 0.168048 0.172897 0.179078 0.184963 0.185574 0.204780 0.216179 0.220008 0.224262 0.233208 0.240614 0.250129 0.264823 0.267467 0.273741 0.276798 0.284523 0.293807 0.309730 0.310993 0.319801 0.325019 0.329502 0.335050 0.343240 0.346643 0.356116 0.360264 0.373250 0.382831 0.387616 0.389482 0.402768 0.409436 0.413649 0.425845 0.438251 0.442177 0.454425 0.461703 0.469839 0.485895 0.487486 0.504776 0.513352 0.522987 0.567075 0.578552 0.584062 0.625980 0.627317 0.652862 0.663668 0.684147 0.703731 0.721219 0.732141 0.783583 0.798747 0.808655 0.827962 0.837396 0.860250 0.883949 0.891814 0.892910 0.907790 0.926216 0.943754 0.947030 0.963211 0.988872 0.996112 1.030411 1.037220 1.050983 1.056968 1.072059 1.080142 1.092487 1.099168 1.110046 1.118641 1.137135 1.163113 1.169913 1.192325 1.240151 1.288087 1.321011 1.354811 1.364366 1.388874 1.487398 1.664700 1.679439 1.802385 22.301179 22.383466 22.494134 22.531655 22.578497 22.590640 22.594830 22.607006 22.650928 22.662484 22.722264 22.791824 31.413875 41.481097 41.551320 41.570984 29.118597 29.116005 29.117724 22.046932 15.958924 15.957067 15.959028 15.957562 15.955547 15.954881 15.954850 15.954646 15.957679 15.954522 15.954405 15.957883 2.371211 2.527292 2.675287 2.078681 1.644532 1.483268 1.607259 1.595977 1.628145 1.598405 1.723056 1.428812 1.668158 1.430063 1.525261 1.680929 1.416838 1.428458 0.968299 1.478425 1.418061 1.163088 1.283197 1.182925 1.263560 1.220793 1.150916 1.281223 1.517201 2.134790 1.123425 1.402751 1.558918 1.461072 1.876125 1.449423 1.116865 1.968378 1.524600 2.191314 1.218451 2.251987 2.307472 1.731233 1.865003 1.389178 2.192552 2.696220 1.855498 1.442950 1.354396 1.885036 1.202128 1.452551 1.394473 1.157929 1.206104 1.383084 1.170793 1.302749 1.455931 1.306456 1.235486 1.358964 1.117749 1.287917 0.873149 1.352031 1.490958 1.296068 1.791216 1.212146 1.522433 1.376448 1.200759 1.626096 1.379654 1.318977 1.258598 1.256976 1.469085 1.550511 1.504046 1.330331 1.354433 1.646858 1.480331 1.681846 1.319592 1.662020 1.808911 1.513506 1.369637 2.366158 2.032243 2.196089 2.070333 1.813195 2.335293 1.670764 2.149012 1.723929 1.997468 2.245824 2.179479 2.066433 2.397919 2.329455 2.188936 2.508872 1.942218 2.096090 2.183808 2.144488 2.314457 3.248336 2.357386 1.962834 2.333250 2.185906 2.274788 2.564220 2.459936 2.564284 2.858934 2.834701 2.786228 2.879801 2.780121 2.850986 2.914414 2.845038 2.828684 2.875843 2.933588 2.898139 2.967904 2.893456 2.957048 2.501432 2.720054 2.758430 2.893676 2.631836 2.682304 2.580994 2.657544 2.823361 2.655038 2.659183 2.813878 2.767136 2.668467 3.117486 2.835078 3.018608 2.718056 3.225605 3.008871 5.081988 5.056321 5.384322 57.408548 57.408336 57.408510 57.409607 57.405133 57.397904 57.391223 57.396481 57.378507 57.385769 57.397813 57.382505 80.072194 105.845886 105.846562 105.841843 7.432647512503D+02 PT5753.400S 2017-07-20T13:03:16.000+02:00 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 O O O N 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 -0.243796 -0.147495 -0.219907 -0.265439 0.483398 -0.272294 -0.400325 0.355576 -0.364522 -0.401599 -0.490789 -0.382966 -0.373061 -0.679541 0.241264 -0.770594 0.207196 0.203218 0.220270 0.220083 0.245444 0.237190 0.195671 0.217133 0.255567 0.253069 0.211901 0.229617 0.210018 0.311397 0.261228 0.251971 0.201119 0.00000 -9.95976 -9.95076 -9.94485 -9.90886 -9.90601 -9.90374 -9.90198 -9.89857 -9.89577 -9.89509 -9.89132 -0.99090 -0.96168 -0.93089 -0.79490 -0.76944 -0.72013 -0.68999 -0.67314 -0.66445 -0.62901 -0.59610 -0.55530 -0.54926 -0.53016 -0.51573 -0.48050 -0.47514 -0.43442 -0.43401 -0.42855 -0.42216 -0.40379 -0.38852 -0.38425 -0.37390 -0.37363 -0.37162 -0.36177 -0.35052 -0.34598 -0.33050 -0.32558 -0.31786 -0.31063 -0.30577 -0.29882 -0.29554 -0.27289 -0.27001 -0.24030 -0.22134 -0.21109 -0.20284 -0.18778 -0.03633 -0.03174 -0.02420 0.02515 0.05354 0.05593 0.08101 0.08613 0.09582 0.10875 0.11402 0.11703 0.12037 0.12510 0.14128 0.14840 0.15371 0.15451 0.16079 0.16193 0.16622 0.16805 0.17290 0.17908 0.18496 0.18557 0.20478 0.21618 0.22001 0.22426 0.23321 0.24061 0.25013 0.26482 0.26747 0.27374 0.27680 0.28452 0.29381 0.30973 0.31099 0.31980 0.32502 0.32950 0.33505 0.34324 0.34664 0.35612 0.36026 0.37325 0.38283 0.38762 0.38948 0.40277 0.40944 0.41365 0.42584 0.43825 0.44218 0.45442 0.46170 0.46984 0.48589 0.48749 0.50478 0.51335 0.52299 0.56707 0.57855 0.58406 0.62598 0.62732 0.65286 0.66367 0.68415 0.70373 0.72122 0.73214 0.78358 0.79875 0.80865 0.82796 0.83740 0.86025 0.88395 0.89181 0.89291 0.90779 0.92622 0.94375 0.94703 0.96321 0.98887 0.99611 1.03041 1.03722 1.05098 1.05697 1.07206 1.08014 1.09249 1.09917 1.11005 1.11864 1.13713 1.16311 1.16991 1.19232 1.24015 1.28809 1.32101 1.35481 1.36437 1.38887 1.48740 1.66470 1.67944 1.80239 22.30118 22.38347 22.49413 22.53166 22.57850 22.59064 22.59483 22.60701 22.65093 22.66248 22.72226 22.79182 31.41387 41.48110 41.55132 41.57098 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85935 0.94457 0.90850 0.97064 1.29542 1.16336 0.16802 0.45757 0.36622 1.13267 0.85900 0.97182 0.94341 0.84756 1.09011 1.38206 0.16245 0.35099 0.46568 1.13252 0.85920 0.97291 0.85918 1.20666 1.04680 1.12432 0.35274 0.38406 0.32813 1.15933 0.83102 0.84498 0.69195 0.83147 1.18419 1.01507 0.11986 0.44382 0.18645 1.17433 0.81404 0.75300 0.38697 0.88907 0.80685 0.91115 -0.15597 0.20545 -0.25478 1.17443 0.81416 0.74755 0.61510 0.77177 0.95818 0.84899 0.02899 0.18100 0.11616 1.17427 0.81425 0.72478 0.61610 0.84697 0.93322 0.88611 0.05334 0.20940 0.13568 1.17448 0.81404 0.77838 0.30501 0.79271 0.79896 0.93411 -0.07350 0.18759 -0.06354 1.17441 0.81401 0.75572 0.56755 0.93668 0.74242 0.92491 0.11682 0.21517 0.08235 1.17441 0.81400 0.75116 0.56843 0.91227 0.76045 0.93177 0.09204 0.25211 0.18141 1.17445 0.81401 0.74688 0.70684 0.85468 0.76170 0.96603 0.08540 0.10721 0.23651 1.17434 0.81409 0.74894 0.55170 0.90661 0.78968 0.93291 0.03298 0.24588 0.17819 1.17431 0.81415 0.74556 0.52431 0.92823 0.81100 0.90194 0.09681 0.27621 0.07864 1.17425 0.81441 0.72400 0.68497 0.88233 0.91919 0.90200 0.16815 0.21428 0.19525 1.17459 0.81424 0.79864 0.21828 0.90838 0.74655 0.81526 0.05342 0.14824 0.04063 1.17420 0.81436 0.72775 0.70892 0.86003 0.94088 0.93489 0.13376 0.24227 0.21946 0.51420 0.28462 0.51421 0.28539 0.51187 0.26863 0.51187 0.26920 0.50923 0.20316 0.51637 0.25743 0.51659 0.27423 0.51183 0.24921 0.51169 0.23813 0.51687 0.23806 0.51035 0.27981 0.51060 0.26189 0.51035 0.28022 0.49226 0.19726 0.50318 0.23905 0.50406 0.24080 0.50973 0.28063 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 O O O N 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 -0.265978 -0.205733 -0.266522 -0.308143 0.469872 -0.256340 -0.394114 0.351757 -0.330040 -0.438042 -0.453717 -0.375322 -0.351154 -0.678827 0.281768 -0.756494 0.201173 0.200404 0.219502 0.218935 0.287616 0.226201 0.209178 0.238962 0.250175 0.245074 0.209840 0.227507 0.209426 0.310481 0.257767 0.255146 0.209645 0.00000 2.08305269e-01 1.66909406e-01 -1.53453792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5295 0.4242 -3.9004 3.9590 -56.5784 -98.0738 -93.6551 1.8515 -6.5641 -2.2365 26.1907 -15.3047 -10.8860 1.8515 -6.5641 -2.2365 120.0651 20.0849 3.7647 2.5841 -10.5068 -43.6686 -0.2551 5.3348 7.4249 -4.8357 -7135.7929 -273.7142 -614.8610 -369.8695 -186.9669 -360.8923 22.6631 -92.4727 5.3486 -1488.5745 -1563.9598 -157.0176 5.9056 -10.9907 -141.8502 0 -746.8902729 9.472E-9 6.24E-6 19.4721134,-11.3786706,-8.0934427,1.3765674,-4.8802243,-1.6627561 C01 [X(C12H17N1O3)] 0.2083053 0.1669094 -1.5345379 @ -0.000013657 0.000000805 -0.000011625 -0.000017706 0.000001210 -0.000011918 -0.000001034 -0.000005085 0.000005958 0.000013675 0.000028162 0.000004064 0.000003278 0.000001922 -0.000004141 0.000019538 -0.000002137 0.000016315 -0.000006240 -0.000005669 -0.000004530 0.000005443 -0.000002239 -0.000002003 -0.000003347 -0.000003813 0.000007565 0.000002126 0.000007846 0.000002383 0.000003321 -0.000005934 0.000010376 0.000003385 -0.000004593 0.000002189 -0.000004013 0.000002736 0.000001491 0.000001370 -0.000001019 0.000002519 0.000002532 -0.000006255 -0.000004728 -0.000000332 0.000001998 -0.000003991 -0.000000948 0.000002345 -0.000005654 -0.000003100 0.000001383 0.000000836 0.000001506 -0.000006187 -0.000006172 0.000001708 -0.000007048 0.000002305 0.000001439 -0.000005364 -0.000000136 -0.000000048 0.000009165 0.000002015 -0.000001700 0.000010670 0.000001715 0.000000109 0.000002852 0.000001667 -0.000000685 -0.000009149 -0.000001268 -0.000001412 0.000006681 0.000002026 -0.000001031 0.000001015 -0.000004952 -0.000000149 -0.000003831 -0.000002306 0.000000098 0.000000592 0.000001873 -0.000004326 -0.000004031 -0.000002481 0.000001127 -0.000004900 -0.000002201 -0.000001361 -0.000003938 0.000004001 0.000000434 0.000001810 -0.000001189 206.1332999999999 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146892 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16856.inp" -scrdir="/scratch/" chk=000146892-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 000146892 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 16 16 16 14 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 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 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 2 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 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| 0.000067 0.000025 0.029762 0.009532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.143209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.8321562635 194 452 194 60 60 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 33 33 33 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340630 0.000000 7.219929 2.812877 0.000000 7.636707 1.435152 2.331786 0.000000 4.236234 2.432079 3.899639 3.659449 0.000000 1.474610 7.306117 8.498984 8.668677 5.156991 0.000000 2.417289 8.654877 9.630650 9.994309 6.545099 1.530513 0.000000 1.402234 4.999248 6.037687 6.300758 2.837229 2.466682 3.737307 0.000000 3.683954 3.060654 3.596560 4.133159 1.423609 4.910105 6.099907 2.445150 0.000000 3.758371 3.472381 5.304314 4.791385 1.412845 4.314008 5.808544 2.441278 2.442404 0.000000 5.737569 1.526617 3.211545 2.437525 1.502510 6.635817 8.042521 4.339559 2.527383 2.546156 0.000000 2.384725 4.337782 4.842547 5.486885 2.455364 3.740186 4.790740 1.420232 1.403459 2.819861 3.821829 0.000000 2.495273 4.653182 6.235197 6.014440 2.463189 2.901232 4.403614 1.417278 2.833929 1.413846 3.847388 2.459514 0.000000 3.809573 9.812459 11.004314 11.191560 7.691344 2.543939 1.544417 4.997026 7.428798 6.761939 9.158660 6.189140 5.356403 0.000000 7.949693 2.449712 1.265696 1.389177 4.226991 9.131567 10.357790 6.682177 4.298438 5.543931 3.175769 5.633040 6.650059 11.661874 0.000000 9.469207 3.789439 2.462490 2.444410 5.721983 10.659027 11.877875 8.209101 5.815770 7.008346 4.556846 7.138935 8.157426 13.188253 1.527699 0.000000 2.123658 7.133259 8.639552 8.544910 5.174083 1.110599 2.188856 2.758075 5.110025 4.200554 6.599153 4.081274 2.848097 2.811310 9.145282 10.661928 0.000000 2.123263 7.457295 8.679291 8.794337 5.165951 1.110653 2.188565 2.755429 5.101581 4.198269 6.587198 4.075859 2.848078 2.810116 9.287230 10.808323 1.803709 0.000000 2.627960 8.687023 9.603566 10.015691 6.762133 2.157744 1.105816 3.965287 6.186639 6.151955 8.255536 4.842544 4.791813 2.189431 10.341368 11.842139 2.520376 3.091296 0.000000 2.626609 8.949913 9.637387 10.224940 6.754969 2.157645 1.105910 3.962456 6.178501 6.149659 8.245081 4.836730 4.791141 2.189435 10.463898 11.970784 3.091415 2.520434 1.776361 0.000000 4.561084 2.966565 2.673297 3.722930 2.174829 5.879785 6.967320 3.444223 1.096158 3.430095 2.712234 2.177239 3.929938 8.359738 3.565265 5.032566 6.117809 6.111834 6.973812 6.967262 0.000000 4.657227 3.704910 5.855423 4.948355 2.175631 4.968011 6.496269 3.432643 3.438908 1.097185 2.763662 3.917022 2.170760 7.270861 5.888142 7.261450 4.720852 4.722869 6.906499 6.907278 4.337220 0.000000 6.276717 2.144352 4.135101 2.892917 2.181360 6.980070 8.455943 4.882776 3.463329 2.679112 1.106346 4.632436 4.088548 9.437014 3.865531 5.068591 6.858994 6.813308 8.754537 8.718441 3.790134 2.436749 0.000000 6.208167 2.125920 2.638510 2.462856 2.170495 7.210718 8.556558 4.849913 2.775422 3.347734 1.102981 4.126508 4.544802 9.738604 2.759851 4.071490 7.316588 7.114331 8.793489 8.627346 2.633731 3.643475 1.814577 0.000000 2.560709 5.088940 5.117795 6.117321 3.456385 4.032859 4.772001 2.167545 2.184556 3.913848 4.710360 1.094268 3.439600 6.273026 6.058469 7.507022 4.508902 4.504272 4.676942 4.671046 2.534385 5.010958 5.605667 4.874487 0.000000 2.787589 5.531487 7.288741 6.907886 3.446732 2.596764 4.116744 2.193791 3.927476 2.173162 4.718017 3.458198 1.093640 4.785882 7.639169 9.128971 2.351369 2.358744 4.636678 4.640071 5.023408 2.487901 4.766441 5.464826 4.349993 0.000000 4.159218 9.763063 11.190750 11.175849 7.777108 2.819257 2.203634 5.212453 7.635016 6.761288 9.208574 6.468586 5.395003 1.106324 11.752190 13.271278 2.632599 3.186124 2.555460 3.116134 8.601993 7.173677 9.423112 9.893229 6.651869 4.718598 0.000000 4.606952 10.761402 11.823376 12.126685 8.654582 3.503827 2.193356 5.891669 8.284233 7.791894 10.138420 6.983972 6.379553 1.104220 12.535924 14.057788 3.821978 3.819976 2.533038 2.531646 9.160652 8.343168 10.465795 10.683099 6.929940 5.864730 1.784527 0.000000 4.157293 9.997186 11.218542 11.362999 7.768730 2.817453 2.203721 5.208646 7.626837 6.756673 9.196915 6.462986 5.391971 1.106382 11.859171 13.385266 3.184779 2.629239 3.116210 2.556903 8.595333 7.171572 9.386824 9.742804 6.647048 4.719056 1.788187 1.784585 0.000000 8.410165 2.069895 3.262010 1.022717 4.405038 9.359570 10.720192 7.065654 5.030685 5.375986 3.124158 6.357166 6.648797 11.855413 2.135029 2.637883 9.143571 9.477632 10.737178 11.017665 4.702772 5.359736 3.276487 3.278583 7.031548 7.459763 11.765941 12.815183 12.022000 0.000000 9.792753 4.390626 2.780914 3.172122 6.322512 11.044221 12.182817 8.607522 6.219251 7.643702 5.314430 7.453185 8.695967 13.540708 2.150212 1.103622 11.049146 11.288146 12.054210 12.268960 5.343471 7.991793 5.937146 4.877287 7.689369 9.698462 13.625096 14.362310 13.815229 3.374475 0.000000 9.876726 4.473244 2.773326 3.173901 6.125008 11.082682 12.293839 8.619811 6.197013 7.428401 4.936768 7.523580 8.583300 13.616278 2.157762 1.103130 11.174106 11.153953 12.321952 12.302589 5.379613 7.679645 5.413885 4.237997 7.865398 9.562763 13.770916 14.480500 13.751805 3.438958 1.780471 0.000000 10.043946 3.971785 3.375872 2.545811 6.127460 11.151378 12.432250 8.739628 6.429704 7.303746 4.837182 7.781673 8.534749 13.680395 2.216168 1.104165 11.063474 11.280212 12.409881 12.599309 5.768126 7.407079 5.142474 4.503576 8.248654 9.441013 13.690346 14.588972 13.861542 2.290228 1.795358 1.795410 0.000000 C12H17NO3 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,7,9,10,12,13,6,11,15,5,8,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1/rA:33OOO1NC3CCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s6;s1;s5;s5;s2s5;s8s9;s8s10;s7;s3s4;s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0752652 0.1508470 0.1435464 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= 8515 NPrTT= 43165 LenC2= 7024 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.556695409401 -746.403605169975 0.153090239425 -746.748978875716 -0.345373705741 -746.817246434676 -0.068267558960 -746.884694143327 -0.067447708651 -746.889125309593 -0.004431166266 -746.890104099262 -0.000978789669 -746.890204989228 -0.000100889966 -746.890211827704 -0.000006838476 -746.890239374385 -0.000027546681 -746.890238928757 0.000000445628 -746.890239582457 -0.000000653700 -746.890239609692 -0.000000027235 -746.890239638371 -0.000000028679 -746.890239640383 -0.000000002012 -746.890239640452 -0.000000000069 -746.890239640447 0.000000000005 -746.890239640476 -0.000000000029 -746.890239640 18 7.432649535505e+02 -3.791406967870e+03 1.277419618415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615228. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 3.45D+02 1.29D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.17D+02 2.44D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 4.20D-01 6.14D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.34D-04 1.13D-03. 60 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.43D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.05D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 4.03D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.001 -0.466 140.058 2.032 1.223 88.396 348.937 -12.811 290.428 4.029 10.224 145.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1561.300S 2017-07-20T13:10:01.000+02:00 -18.80411 -18.78539 -18.73364 -14.06755 -10.00652 -9.95977 -9.95076 -9.94485 -9.90886 -9.90601 -9.90373 -9.90198 -9.89857 -9.89577 -9.89510 -9.89132 -0.99089 -0.96168 -0.93089 -0.79490 -0.76944 -0.72012 -0.68999 -0.67314 -0.66445 -0.62901 -0.59610 -0.55530 -0.54926 -0.53016 -0.51573 -0.48051 -0.47514 -0.43442 -0.43400 -0.42855 -0.42216 -0.40378 -0.38853 -0.38425 -0.37391 -0.37363 -0.37162 -0.36177 -0.35053 -0.34598 -0.33050 -0.32558 -0.31786 -0.31063 -0.30577 -0.29882 -0.29553 -0.27289 -0.27001 -0.24030 -0.22134 -0.21109 -0.20284 -0.18778 -0.03634 -0.03174 -0.02421 0.02515 0.05354 0.05593 0.08101 0.08612 0.09582 0.10875 0.11402 0.11703 0.12037 0.12509 0.14128 0.14840 0.15371 0.15452 0.16078 0.16193 0.16622 0.16804 0.17290 0.17907 0.18496 0.18557 0.20478 0.21617 0.22001 0.22425 0.23319 0.24062 0.25014 0.26480 0.26747 0.27374 0.27680 0.28450 0.29381 0.30973 0.31099 0.31981 0.32501 0.32951 0.33502 0.34323 0.34664 0.35609 0.36025 0.37325 0.38283 0.38762 0.38948 0.40281 0.40943 0.41365 0.42584 0.43828 0.44217 0.45445 0.46168 0.46983 0.48589 0.48749 0.50479 0.51337 0.52301 0.56711 0.57856 0.58407 0.62599 0.62732 0.65288 0.66369 0.68415 0.70373 0.72124 0.73216 0.78358 0.79875 0.80866 0.82795 0.83739 0.86026 0.88395 0.89182 0.89291 0.90779 0.92621 0.94376 0.94703 0.96323 0.98887 0.99612 1.03044 1.03722 1.05100 1.05697 1.07206 1.08014 1.09248 1.09917 1.11004 1.11863 1.13714 1.16311 1.16990 1.19232 1.24014 1.28807 1.32100 1.35480 1.36435 1.38885 1.48738 1.66470 1.67946 1.80239 22.30118 22.38347 22.49414 22.53166 22.57850 22.59065 22.59483 22.60701 22.65094 22.66249 22.72227 22.79183 31.41388 41.48109 41.55133 41.57098 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 O O O N 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 -0.265979 -0.205774 -0.266533 -0.308146 0.469984 -0.256272 -0.394019 0.351744 -0.330044 -0.438148 -0.453640 -0.375351 -0.351155 -0.678899 0.281783 -0.756500 0.201133 0.200381 0.219478 0.218904 0.287602 0.226229 0.209187 0.238926 0.250194 0.245067 0.209850 0.227520 0.209441 0.310474 0.257764 0.255145 0.209654 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.265979 -0.205774 -0.266533 0.002328 0.469984 0.145242 0.044364 0.351744 -0.042442 -0.211919 -0.005527 -0.125157 -0.106088 -0.032088 0.281783 -0.033936 0.00000 -2.08983982e-01 1.54349872e+00 -1.04692213e-02 2.44000715e+02 -4.65553301e-01 1.40057515e+02 2.03228608e+00 1.22348895e+00 8.83960857e+01 -11.1349 -5.6143 -0.0007 0.0005 0.0008 1.3171 19.0233 25.7829 50.1573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5968 25.3537 50.1414 63.8896 75.9984 87.0818 94.9524 111.8152 123.2089 143.8951 195.0677 230.2072 241.9255 264.4961 283.5316 323.8844 349.6164 393.3706 403.4504 417.8954 430.3100 474.9299 522.8303 558.5397 602.9588 630.8258 636.5364 721.0707 765.3509 767.9402 803.5856 827.2074 835.5337 860.1526 894.7297 901.8321 903.1055 935.1495 954.7857 976.7805 983.0940 991.3129 1005.0255 1027.9342 1036.4722 1053.9070 1119.8065 1136.1364 1142.0475 1173.6180 1178.5172 1223.1119 1230.0685 1236.2612 1237.2051 1284.8682 1308.7859 1310.1493 1337.8464 1375.3049 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