Gaussian 09 GINC-KIMIK2063 CBGUSER 000292096 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21317.inp" -scrdir="/scratch/" chk=000292096.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292096 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 16 16 16 17 18 18 18 14 15 11 17 15 17 8 14 7 9 10 8 19 15 11 20 13 21 12 13 22 23 16 24 25 26 18 27 28 29 1.4192 1.4429 1.3979 1.3962 1.1903 1.2008 1.4423 1.3107 1.4677 1.4046 1.4046 1.3426 1.1049 1.5033 1.4016 1.0885 1.3984 1.091 1.398 1.3967 1.0934 1.0917 1.4672 1.1046 1.1048 1.105 1.4872 1.1026 1.1025 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 8 7 7 9 6 6 8 5 5 7 6 6 11 6 6 13 2 2 9 11 11 13 10 10 12 1 1 5 1 1 3 14 14 14 24 24 25 2 2 4 17 17 17 27 27 28 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 17 14 9 10 10 8 19 19 7 15 15 11 20 20 13 21 21 9 12 12 13 22 22 12 23 23 5 16 16 3 8 8 24 25 26 25 26 26 4 18 18 27 28 29 28 29 29 106.7146 124.4066 107.9014 117.7632 122.4114 119.8083 127.2239 114.9381 117.8292 122.2919 107.1545 130.5412 118.4406 121.8425 119.7128 120.2499 120.2942 119.453 111.9592 125.3967 122.6419 117.8641 121.2981 120.8378 120.99 119.5777 119.4315 113.8192 114.6661 131.5147 118.1111 104.4018 137.4819 111.6931 111.3631 111.2832 107.8956 107.7676 106.6059 123.3008 106.6303 130.0688 110.6817 110.7151 112.7513 107.1991 107.6058 107.6584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 17 17 11 11 14 14 8 8 9 9 10 10 7 7 10 10 7 7 9 9 6 6 19 19 5 5 7 7 6 6 20 20 6 6 21 21 2 2 9 9 11 11 22 22 1 1 1 5 5 5 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 14 14 15 15 11 11 17 17 8 8 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 5 16 3 8 9 12 4 18 7 15 1 16 8 19 8 19 11 20 11 20 13 21 13 21 5 15 5 15 1 3 1 3 2 12 2 12 12 23 12 23 13 22 13 22 10 23 10 23 24 25 26 24 25 26 27 28 29 27 28 29 0.2838 -179.6624 178.5877 -0.7313 174.8656 -5.6655 -0.4126 179.694 178.0586 -0.7858 0.3294 -179.7359 143.0236 -35.8607 -38.4857 142.63 179.33 -1.4019 0.7985 -179.9334 -178.7916 1.8304 -0.3309 -179.7088 -178.5689 -0.022 0.2871 178.834 0.9263 -178.1849 -177.7882 3.1006 178.6644 -0.8215 -0.6197 179.8944 -0.1581 -179.838 179.2251 -0.4548 -179.0711 1.015 0.344 -179.5699 0.1553 179.8357 -179.9304 -0.25 176.9462 56.2351 -62.5617 -2.988 -123.6991 117.5041 -120.6168 120.6542 -0.0269 59.4997 -59.2293 -179.9104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 44367 LenC2= 7136 LenP2D= 23405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.11D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00117 0.00203 0.00827 0.01195 0.01611 0.01712 0.01723 0.01886 0.01977 0.02039 0.02062 0.02078 0.02105 0.02117 0.02134 0.02169 0.02297 0.02898 0.03408 0.04722 0.04776 0.06887 0.07383 0.07603 0.07620 0.10893 0.15414 0.15618 0.15847 0.15996 0.16005 0.16011 0.16057 0.16081 0.16188 0.16424 0.16582 0.18493 0.21990 0.23004 0.23458 0.23812 0.24376 0.24669 0.25393 0.25556 0.25866 0.26526 0.29559 0.30252 0.32393 0.33121 0.33146 0.33155 0.33209 0.33321 0.33405 0.33868 0.34429 0.34642 0.34680 0.34863 0.35068 0.35720 0.37387 0.37994 0.39998 0.40613 0.41747 0.42278 0.44642 0.45642 0.46114 0.47473 0.51669 0.59605 0.61068 0.72604 0.85082 0.97702 RFO step: Lambda=-3.19756996D-08. 1 2 0.00049612 0.00000022 0.00000017 0.00000006 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 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 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 2.70611 2.75988 2.70051 2.67651 2.34899 2.35504 2.71310 2.48604 2.75688 2.69706 2.70427 2.61280 2.07842 2.82249 2.65772 2.07004 2.65744 2.06471 2.67694 2.67595 2.06001 2.06946 2.81016 2.07860 2.08790 2.08792 2.85626 2.07716 2.08614 2.08521 1.83895 2.18447 1.86345 2.02743 2.19003 2.06573 2.33024 2.00143 1.95152 2.08225 1.89794 2.30300 2.10908 2.10536 2.06874 2.08908 2.09418 2.09992 1.97287 2.19791 2.11241 2.05870 2.10827 2.11622 2.13137 2.08227 2.06954 2.00429 2.03126 2.24764 2.10602 1.82015 2.35702 1.90923 1.93226 1.93236 1.90974 1.90960 1.87018 2.17531 1.89635 2.21153 1.91175 1.92093 1.92413 1.91544 1.91915 1.87214 0.00013 -3.14130 -3.14147 -0.00004 -3.12248 0.02209 0.00202 -3.13720 3.14122 0.00013 -0.00017 3.14124 3.14092 -0.00114 -0.00131 3.13982 3.14092 0.00025 -0.00008 -3.14076 -3.14057 0.00081 0.00038 -3.14143 3.14051 -0.00174 -0.00063 3.14031 -0.00006 3.14134 -3.14105 0.00034 -3.13902 -0.00024 0.00168 3.14045 -0.00036 3.14155 3.14145 0.00018 3.13866 -0.00400 0.00027 3.14080 0.00003 3.14131 -3.14049 0.00079 3.14057 1.03470 -1.03685 -0.00084 -2.10671 2.10493 -3.11266 1.06312 -0.99863 0.03137 -2.07604 2.14540 0.00001 -0.00002 0.00001 -0.00010 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00008 -0.00009 0.00003 -0.00041 0.00002 0.00012 -0.00002 -0.00006 0.00002 -0.00002 -0.00004 -0.00005 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00005 0.00002 0.00012 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00007 0.00006 0.00005 -0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00005 -0.00007 0.00013 0.00000 0.00001 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00004 0.00016 -0.00020 0.00002 0.00016 -0.00011 0.00007 -0.00022 0.00008 -0.00006 -0.00004 -0.00003 0.00000 -0.00040 -0.00056 -0.00026 -0.00033 0.00013 -0.00008 0.00009 0.00006 -0.00026 -0.00002 -0.00028 -0.00004 0.00007 0.00005 0.00009 0.00007 -0.00013 -0.00012 -0.00015 -0.00014 0.00037 0.00064 0.00014 0.00041 0.00005 0.00009 -0.00020 -0.00016 -0.00013 0.00002 -0.00012 0.00003 0.00012 0.00009 0.00012 0.00008 0.00012 0.00017 -0.00005 0.00000 -0.00002 0.00001 -0.00007 -0.00003 0.00044 0.00047 0.00050 0.00046 0.00049 0.00053 -0.00007 -0.00026 -0.00039 -0.00014 -0.00034 -0.00047 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00006 0.00001 0.00005 0.00002 0.00001 -0.00004 0.00009 -0.00001 -0.00006 -0.00006 -0.00015 -0.00008 0.00018 0.00010 0.00011 0.00004 -0.00008 0.00003 -0.00018 -0.00003 -0.00003 0.00012 0.00012 0.00001 -0.00002 -0.00013 -0.00001 -0.00013 0.00014 0.00002 0.00007 0.00017 -0.00008 0.00002 0.00002 0.00002 -0.00007 -0.00006 0.00000 -0.00007 0.00011 0.00004 -0.00019 -0.00011 -0.00007 0.00001 -0.00004 -0.00001 0.00003 0.00007 0.00010 0.00002 0.00006 -0.00001 0.00012 0.00013 0.00013 0.00000 0.00001 0.00001 -0.00039 -0.00039 -0.00038 -0.00048 -0.00048 -0.00047 0.00011 -0.00014 0.00004 -0.00044 0.00004 0.00012 -0.00004 -0.00007 0.00001 0.00000 -0.00005 -0.00005 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00010 0.00005 -0.00003 0.00002 0.00001 0.00002 -0.00007 0.00005 0.00005 -0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00004 -0.00003 -0.00005 0.00008 0.00000 -0.00003 0.00003 -0.00006 -0.00007 0.00013 -0.00002 0.00002 -0.00001 0.00005 -0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00003 0.00019 -0.00022 -0.00004 0.00017 -0.00006 0.00009 -0.00020 0.00004 0.00003 -0.00004 -0.00010 -0.00006 -0.00056 -0.00064 -0.00007 -0.00023 0.00024 -0.00005 0.00001 0.00010 -0.00044 -0.00005 -0.00031 0.00008 0.00019 0.00006 0.00007 -0.00006 -0.00014 -0.00025 -0.00001 -0.00012 0.00044 0.00081 0.00006 0.00043 0.00007 0.00011 -0.00027 -0.00022 -0.00014 -0.00006 -0.00001 0.00007 -0.00006 -0.00003 0.00005 0.00008 0.00008 0.00016 -0.00001 0.00007 0.00007 0.00004 -0.00001 -0.00005 0.00056 0.00059 0.00063 0.00047 0.00050 0.00054 -0.00046 -0.00065 -0.00078 -0.00063 -0.00082 -0.00094 2.70622 2.75974 2.70055 2.67607 2.34902 2.35517 2.71305 2.48597 2.75689 2.69706 2.70421 2.61275 2.07843 2.82252 2.65770 2.07002 2.65744 2.06470 2.67691 2.67592 2.06000 2.06945 2.81016 2.07860 2.08790 2.08790 2.85627 2.07715 2.08610 2.08526 1.83897 2.18457 1.86351 2.02741 2.19005 2.06573 2.33026 2.00135 1.95157 2.08230 1.89791 2.30298 2.10905 2.10540 2.06873 2.08909 2.09418 2.09991 1.97285 2.19788 2.11245 2.05868 2.10822 2.11629 2.13137 2.08225 2.06957 2.00423 2.03118 2.24777 2.10600 1.82017 2.35701 1.90929 1.93221 1.93233 1.90971 1.90965 1.87018 2.17533 1.89654 2.21130 1.91171 1.92110 1.92407 1.91553 1.91895 1.87219 0.00017 -3.14134 -3.14156 -0.00010 -3.12304 0.02145 0.00195 -3.13743 3.14146 0.00009 -0.00016 3.14134 3.14048 -0.00118 -0.00162 3.13990 3.14111 0.00030 -0.00002 -3.14082 -3.14071 0.00056 0.00037 -3.14155 3.14095 -0.00093 -0.00057 3.14074 0.00001 3.14145 -3.14132 0.00012 -3.13915 -0.00030 0.00167 3.14052 -0.00042 3.14153 3.14150 0.00026 3.13873 -0.00384 0.00025 3.14087 0.00011 3.14135 -3.14050 0.00074 3.14113 1.03529 -1.03621 -0.00037 -2.10621 2.10547 -3.11312 1.06246 -0.99941 0.03074 -2.07686 2.14445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.002071 0.000496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.889616e-08 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 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 14 16 16 16 17 18 18 18 14 15 11 17 15 17 8 14 7 9 10 8 19 15 11 20 13 21 12 13 22 23 16 24 25 26 18 27 28 29 1.432 1.4605 1.429 1.4163 1.243 1.2462 1.4357 1.3156 1.4589 1.4272 1.431 1.3826 1.0999 1.4936 1.4064 1.0954 1.4063 1.0926 1.4166 1.4161 1.0901 1.0951 1.4871 1.0999 1.1049 1.1049 1.5115 1.0992 1.1039 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 11 8 7 7 9 6 6 8 5 5 7 6 6 11 6 6 13 2 2 9 11 11 13 10 10 12 1 1 5 1 1 3 14 14 14 24 24 25 2 2 4 17 17 17 27 27 28 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 17 14 9 10 10 8 19 19 7 15 15 11 20 20 13 21 21 9 12 12 13 22 22 12 23 23 5 16 16 3 8 8 24 25 26 25 26 26 4 18 18 27 28 29 28 29 29 105.3642 125.1612 106.7679 116.1633 125.4792 118.3575 133.5128 114.6734 111.8138 119.3041 108.744 131.9519 120.8415 120.6285 118.53 119.6956 119.9877 120.3167 113.0369 125.9308 121.0321 117.955 120.7948 121.2502 122.1183 119.3055 118.5761 114.8371 116.3824 128.7804 120.6659 104.2868 135.0473 109.391 110.7102 110.7163 109.4198 109.4121 107.1531 124.6359 108.6529 126.7111 109.535 110.0613 110.2446 109.7468 109.9592 107.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 17 17 11 11 14 14 8 8 9 9 10 10 7 7 10 10 7 7 9 9 6 6 19 19 5 5 7 7 6 6 20 20 6 6 21 21 2 2 9 9 11 11 22 22 1 1 1 5 5 5 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 14 14 15 15 11 11 17 17 8 8 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 5 16 3 8 9 12 4 18 7 15 1 16 8 19 8 19 11 20 11 20 13 21 13 21 5 15 5 15 1 3 1 3 2 12 2 12 12 23 12 23 13 22 13 22 10 23 10 23 24 25 26 24 25 26 27 28 29 27 28 0.0076 -179.9832 -179.9927 -0.0021 -178.905 1.2659 0.1157 -179.7483 179.9784 0.0077 -0.0096 179.9798 179.9613 -0.0651 -0.0752 179.8984 179.9616 0.0141 -0.0047 -179.9521 -179.9413 0.0463 0.0215 -179.9909 179.9378 -0.0995 -0.0364 179.9264 -0.0032 179.9854 -179.9689 0.0197 -179.8525 -0.014 0.0961 179.9345 -0.0205 179.9978 179.992 0.0103 179.8318 -0.2292 0.0154 179.9544 0.002 179.9838 -179.9368 0.045 179.9412 59.2837 -59.407 -0.0481 -120.7056 120.6037 -178.3424 60.9121 -57.2175 1.7972 -118.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.956466 0.000000 2.262150 6.546896 0.000000 9.497872 2.287487 7.721669 0.000000 2.287840 7.116842 3.554799 8.984658 0.000000 4.550880 3.623910 3.374377 5.211825 3.835105 0.000000 3.650207 4.776173 3.260874 6.584354 2.439698 1.467746 0.000000 2.328339 5.959489 2.512880 7.689203 1.442343 2.518161 1.342630 0.000000 5.760236 2.320310 4.596119 4.213846 4.834883 1.404583 2.459221 3.663402 0.000000 4.663105 4.161704 2.966479 5.177587 4.535109 1.404607 2.517384 3.124474 2.430477 0.000000 6.802172 1.397872 5.280280 2.849374 6.137955 2.410908 3.741827 4.867997 1.401599 2.770408 0.000000 6.905355 2.484434 5.060775 2.783207 6.623149 2.825244 4.292357 5.235695 2.456160 2.432664 1.398012 0.000000 5.926504 3.717430 3.983888 4.141221 5.915647 2.430561 3.791233 4.493343 2.807349 1.398438 2.393845 1.396722 0.000000 1.419155 8.114330 3.408827 9.879137 1.310667 4.741948 3.498509 2.227187 5.845182 5.188255 7.066888 7.399537 6.549925 0.000000 1.442937 6.619016 1.190273 8.078929 2.370545 3.207785 2.585851 1.503340 4.457500 3.241082 5.414582 5.464221 4.495519 2.296510 0.000000 2.429910 9.521279 4.664689 11.330573 2.533686 6.197162 4.907196 3.679674 7.264150 6.642520 8.512160 8.866157 8.002551 1.467168 3.654820 0.000000 9.202502 1.396246 7.626813 1.200835 8.476807 4.865145 6.109380 7.274399 3.653632 5.154907 2.471699 2.998779 4.387296 9.444327 7.829175 10.865702 0.000000 10.191394 2.312945 8.786289 2.439834 9.279490 5.928360 7.005483 8.199828 4.584651 6.436218 3.669972 4.435498 5.803754 10.305647 8.881118 11.675194 1.487167 0.000000 4.388942 4.863083 4.331567 6.839640 2.640125 2.177770 1.104913 2.099663 2.688381 3.393444 4.054969 4.841615 4.553987 3.899104 3.540167 5.166186 6.226944 6.950862 0.000000 6.085046 2.488773 5.256623 4.686192 4.841390 2.184272 2.688863 3.909354 1.088532 3.429490 2.159121 3.430689 3.895487 5.950557 4.924011 7.288386 3.879612 4.476541 2.529559 0.000000 4.042512 5.252324 2.341256 6.190573 4.260651 2.170093 2.757928 2.925219 3.421741 1.091018 3.861313 3.413941 2.155545 4.707201 2.708092 6.107046 6.230492 7.525787 3.728109 4.339666 0.000000 7.900907 2.783374 5.951386 2.122197 7.709735 3.918684 5.385701 6.313299 3.446856 3.425995 2.176762 1.093444 2.170761 8.457928 6.459798 9.923001 2.753008 4.235881 5.912446 4.329987 4.317663 0.000000 6.327998 4.625546 4.245650 4.608463 6.609603 3.416560 4.671682 5.197737 3.898978 2.157410 3.387004 2.154297 1.091653 7.103249 4.952767 8.518136 5.085410 6.553031 5.496096 4.987140 2.473758 2.493683 0.000000 3.383745 9.793706 5.531931 11.713088 2.745049 6.577125 5.179813 4.113376 7.547540 7.179304 8.867141 9.345725 8.565539 2.137923 4.433946 1.104570 11.168555 11.887633 5.205037 7.439722 6.726628 10.425786 9.158414 0.000000 2.703300 10.212245 4.893298 11.908697 3.262062 6.746281 5.526204 4.263385 7.923228 7.003957 9.116677 9.334547 8.348089 2.134069 4.015685 1.104846 11.528995 12.424448 5.860461 8.054318 6.322263 10.370459 8.746439 1.786272 0.000000 2.748406 9.887120 4.945521 11.705778 3.232286 6.712714 5.490141 4.250559 7.708373 7.169972 8.927673 9.299841 8.481322 2.133193 4.044453 1.104990 11.219486 11.985244 5.801240 7.700396 6.676786 10.335225 8.996175 1.784934 1.771860 0.000000 10.724484 3.072595 9.254259 2.822529 9.955774 6.635825 7.734211 8.855333 5.323396 7.079951 4.362806 5.002189 6.374177 10.914864 9.425763 12.274162 2.141448 1.102650 7.756270 5.239621 8.157296 4.681776 7.053773 12.534309 13.040751 12.503486 0.000000 11.004688 3.073072 9.608638 2.821621 9.990636 6.611868 7.681549 8.933124 5.286568 7.087455 4.365857 5.047104 6.411681 11.069752 9.681456 12.441841 2.141774 1.102530 7.545167 5.170617 8.168516 4.760963 7.111421 12.607325 13.170693 12.813999 1.774925 0.000000 9.845872 2.335531 8.649994 3.311929 8.769234 5.717239 6.612899 7.807362 4.318173 6.449877 3.720371 4.763723 6.046752 9.834584 8.609776 11.151016 2.167504 1.103313 6.435520 3.958661 7.534315 4.804048 6.917668 11.289773 11.960278 11.441296 1.780191 1.780691 0.000000 1.3518343 0.1569405 0.1451854 -10.04754 -10.04351 -10.01113 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0.47414 0.48693 0.50418 0.51344 0.52597 0.53381 0.54736 0.56052 0.58342 0.58765 0.60307 0.60846 0.62542 0.63792 0.64767 0.66223 0.67630 0.70420 0.71118 0.72318 0.74252 0.76044 0.78039 0.78868 0.79876 0.81394 0.83785 0.85328 0.86247 0.87103 0.88348 0.90319 0.91639 0.94789 0.94972 0.98128 0.99234 1.02089 1.02697 1.03966 1.04432 1.04808 1.05884 1.07752 1.08653 1.14610 1.16229 1.20176 1.22723 1.26841 1.31696 1.34229 1.35037 1.40296 1.46281 1.62961 1.65283 1.69667 1.72894 22.28815 22.36717 22.39961 22.42972 22.51830 22.53500 22.56271 22.60694 22.61503 22.64296 22.70103 22.72049 22.78427 31.52264 41.49319 41.49937 41.52066 41.53352 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85916 0.96097 0.89979 1.07704 1.22156 1.11206 0.24534 0.46300 0.28319 1.13230 0.85934 0.94797 0.87680 1.02134 1.20849 1.23093 0.14607 0.42358 0.43790 1.13246 0.85917 0.97899 0.83187 1.26421 1.01316 1.13198 0.36892 0.33632 0.21943 1.13244 0.85923 0.97445 0.83180 1.27896 1.07915 1.06059 0.40327 0.29811 0.27290 1.15980 0.83025 0.88947 0.76744 0.89568 0.88859 1.13042 -0.05316 0.29350 0.29753 1.17432 0.81393 0.75668 0.40025 0.90541 0.84536 0.87605 -0.13172 0.01238 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0.21320 0.51387 0.22494 0.50401 0.18766 0.51624 0.24384 0.50255 0.24076 0.50199 0.24358 0.50197 0.24339 0.50280 0.24609 0.50291 0.24609 0.50461 0.22742 -0.1228 1.2264 -2.9599 3.2063 -85.6871 -98.3459 -109.2892 -6.3515 1.7075 -3.5068 12.0870 -0.5718 -11.5151 -6.3515 1.7075 -3.5068 108.2172 10.3517 -35.8701 -12.6274 65.4985 -78.6482 -42.8885 0.6378 0.3479 12.3121 -6906.9664 -482.6956 -749.7272 -14.0527 78.4975 184.7465 149.1720 -124.4699 152.1189 -1287.7216 -1519.0941 -183.0243 17.8998 -22.5564 81.9397 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 0 234.14339999999987 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.399914 0.000000 2.351574 7.160735 0.000000 10.030659 2.359146 8.380877 0.000000 2.316024 7.145727 3.611486 9.132894 0.000000 4.720675 3.705339 3.563776 5.369875 3.857842 0.000000 3.700002 4.805952 3.300990 6.708307 2.432304 1.458879 0.000000 2.332463 6.166794 2.530558 7.977043 1.435709 2.611058 1.382637 0.000000 6.044666 2.364979 4.988586 4.325197 4.834465 1.427224 2.449788 3.802350 0.000000 4.851011 4.250862 3.049269 5.333832 4.661756 1.431036 2.568976 3.245509 2.454589 0.000000 7.180301 1.429047 5.784215 2.951077 6.182051 2.464353 3.758643 5.048032 1.406404 2.828414 0.000000 7.278250 2.534691 5.500088 2.897215 6.720464 2.868384 4.323713 5.414542 2.457389 2.469861 1.416573 0.000000 6.215073 3.783990 4.239772 4.275872 6.043856 2.453421 3.827959 4.640576 2.805785 1.406255 2.427459 1.416051 0.000000 1.432012 8.305224 3.481763 10.180957 1.315556 4.819770 3.505386 2.209467 5.954934 5.345576 7.243198 7.611555 6.751722 0.000000 1.460463 7.091238 1.243030 8.616587 2.381225 3.385991 2.627467 1.493596 4.771908 3.393273 5.814324 5.832712 4.754729 2.300405 0.000000 2.480842 9.671011 4.790481 11.615542 2.528382 6.273729 4.911058 3.674575 7.345907 6.832384 8.668428 9.087648 8.238437 1.487072 3.695855 0.000000 9.692116 1.416348 8.283692 1.246235 8.537667 4.971600 6.167658 7.508303 3.718180 5.268739 2.525748 3.076071 4.483176 9.672992 8.338474 11.057965 0.000000 10.745217 2.379064 9.535732 2.467719 9.350952 6.076851 7.098892 8.476526 4.701540 6.588636 3.764985 4.544430 5.931621 10.563585 9.460115 11.876678 1.511465 0.000000 4.334390 4.735382 4.336222 6.870338 2.504697 2.162782 1.099853 2.061920 2.562826 3.498710 3.968862 4.835015 4.614766 3.778620 3.511129 5.015922 6.147598 6.868241 0.000000 6.352340 2.513683 5.666505 4.785552 4.774342 2.197712 2.654041 4.024439 1.095420 3.456976 2.156284 3.436695 3.900910 6.011541 5.232620 7.296716 3.927633 4.582113 2.286402 0.000000 4.130938 5.343082 2.067266 6.349218 4.443611 2.191938 2.834198 3.018163 3.449527 1.092596 3.920969 3.455133 2.173126 4.871582 2.690277 6.332490 6.346849 7.679866 3.904387 4.370644 0.000000 8.303706 2.821895 6.421591 2.222562 7.809497 3.958493 5.413457 6.494881 3.445941 3.457710 2.185449 1.090109 2.189785 8.685672 6.848968 10.165063 2.824766 4.333628 5.899067 4.333428 4.354840 0.000000 6.617057 4.686983 4.427300 4.726610 6.781700 3.443880 4.725579 5.349236 3.900883 2.164342 3.417273 2.165173 1.095109 7.340306 5.183604 8.812449 5.174477 6.671279 5.598492 4.995946 2.493822 2.505570 0.000000 3.402565 9.693216 5.600853 11.764863 2.676278 6.532998 5.096287 4.044884 7.443716 7.288149 8.818902 9.396736 8.685437 2.123066 4.421543 1.099946 11.102717 11.795788 4.959427 7.231327 6.929996 10.485751 9.360049 0.000000 2.771325 10.272094 5.055150 12.166859 3.240652 6.827451 5.518611 4.252406 7.943083 7.287719 9.234978 9.587381 8.680040 2.143407 4.074213 1.104868 11.645977 12.495989 5.688567 7.940608 6.715380 10.651406 9.191860 1.799654 0.000000 2.772309 10.272113 5.056119 12.160638 3.240231 6.827699 5.518362 4.252525 7.942646 7.289183 9.235014 9.588416 8.681763 2.143491 4.074970 1.104878 11.642904 12.495075 5.687621 7.939478 6.717542 10.652488 9.194241 1.799576 1.778074 0.000000 11.729975 3.330369 10.412402 2.624442 10.406420 7.027844 8.118435 9.488331 5.691540 7.410416 4.631951 5.193376 6.608058 11.602302 10.412449 12.934338 2.145650 1.099186 7.935977 5.650415 8.491075 4.771251 7.229835 12.875558 13.546843 13.540038 0.000000 10.741016 2.648284 9.659706 3.165455 9.243803 6.168117 7.080116 8.452949 4.778785 6.797617 4.018399 4.928319 6.260820 10.479614 9.505452 11.749207 2.155903 1.103936 6.760374 4.522818 7.880978 4.834831 7.057105 11.614475 12.314575 12.445579 1.801897 0.000000 10.695964 2.621682 9.631865 3.186635 9.184188 6.131357 7.029445 8.403449 4.735868 6.780193 3.998545 4.934026 6.261770 10.423891 9.466305 11.688815 2.157857 1.103447 6.697368 4.459878 7.864161 4.860252 7.069572 11.547666 12.383841 12.259303 1.803843 1.777461 0.000000 1.3231564 0.1485652 0.1337952 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 44367 LenC2= 7048 LenP2D= 23033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.33D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.143377900970 -856.257059868468 -0.113681967498 -856.355892470403 -0.098832601936 -855.720322843819 0.635569626584 -856.486691202975 -0.766368359156 -856.521198939056 -0.034507736081 -856.536922452178 -0.015723513121 -856.537763610837 -0.000841158659 -856.537819757793 -0.000056146956 -856.537826876993 -0.000007119200 -856.537860426276 -0.000033549283 -856.537858908008 0.000001518268 -856.537860893865 -0.000001985857 -856.537860886349 0.000000007517 -856.537860906244 -0.000000019895 -856.537860908346 -0.000000002101 -856.537860908423 -0.000000000078 -856.537860908426 -0.000000000003 -856.537860908421 0.000000000005 -856.537860908 19 8.535450569972e+02 -4.381445319161e+03 1.481251291817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83031366e-02 4.82521621e-01 -1.16451451e+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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014532395 0.002872960 0.003428547 0.004368555 0.008790543 -0.009820307 -0.043828405 -0.013566654 0.067998426 -0.035549459 -0.040025816 0.048680351 -0.003659026 0.000797846 -0.012709156 0.011682342 0.003080046 -0.009390464 -0.028417632 -0.001121631 -0.013329126 0.040084590 0.000265707 0.006478995 -0.002465261 -0.004673641 0.001627751 0.005022225 -0.008847489 0.011509446 0.003925036 0.005284503 -0.006974768 -0.012284763 -0.004528188 0.010445002 0.005754731 -0.006837717 0.006098979 -0.011930458 -0.002501858 0.004226406 0.029096884 0.010901383 -0.055199941 0.015893548 0.002884227 -0.010673954 0.024434246 0.035722918 -0.042229899 -0.013682860 0.014388723 -0.011775177 0.004403849 0.003550337 0.004359306 -0.000470889 0.002026027 -0.002849301 -0.000513990 -0.000642292 -0.000735732 0.003349494 0.000395573 -0.001938364 -0.000318700 -0.001420402 0.001406588 -0.003465820 -0.000404291 0.001666952 -0.001466902 -0.000512248 0.001414484 -0.001228577 0.000124632 0.001494014 -0.002000121 -0.000901583 0.002098294 -0.002175878 -0.001653675 0.001372747 0.000910847 -0.003447940 0.003319899 0.067998426 0.016979385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.559073664191 -856.559114666274 -0.000041002084 -856.559114329653 0.000000336621 -856.559114864385 -0.000000534732 -856.559114994800 -0.000000130415 -856.559114998588 -0.000000003789 -856.559114998664 -0.000000000076 -856.559114998688 -0.000000000023 -856.559114998707 -0.000000000019 -856.559114999 9 8.526443153852e+02 -4.333306573161e+03 1.457659600595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85912 0.96395 0.90604 1.08875 1.17572 1.12554 0.27869 0.39629 0.32561 1.13234 0.85934 0.94735 0.89270 1.00420 1.22045 1.21266 0.15184 0.44230 0.42361 1.13254 0.85911 0.97908 0.86298 1.26398 1.04778 1.06019 0.40390 0.31924 0.27363 1.13254 0.85915 0.97820 0.85693 1.26438 1.04653 1.06611 0.40246 0.33371 0.28199 1.15984 0.83020 0.89296 0.77313 0.90724 0.96910 1.03023 -0.05392 0.30017 0.29921 1.17436 0.81392 0.75611 0.42206 0.90140 0.83262 0.87157 -0.13571 0.01176 -0.13557 1.17444 0.81382 0.75971 0.61190 0.92519 0.79422 0.86474 -0.00736 0.19665 0.18443 1.17434 0.81396 0.75562 0.43040 0.91405 0.84145 0.83569 -0.08445 0.17234 0.11127 1.17435 0.81393 0.74948 0.60022 0.91194 0.82961 0.87946 0.15405 0.23210 0.22432 1.17439 0.81393 0.75456 0.59645 0.96068 0.79938 0.84892 0.14123 0.17692 0.13282 1.17445 0.81396 0.77112 0.34228 0.82817 0.84013 0.86290 -0.09100 0.09498 0.00626 1.17438 0.81402 0.75418 0.56967 0.97370 0.79939 0.84219 0.12736 0.16208 0.11871 1.17441 0.81406 0.75436 0.55052 0.91425 0.81802 0.87434 -0.05889 0.20329 0.17714 1.17459 0.81400 0.80105 0.30020 0.95235 0.76642 0.75484 -0.05686 0.15043 0.10465 1.17461 0.81380 0.79817 0.27179 0.78013 0.81193 0.85545 0.09266 0.13943 0.11262 1.17414 0.81435 0.72616 0.71293 0.86847 0.94458 0.94294 0.14679 0.20947 0.20920 1.17472 0.81401 0.81442 0.24019 0.78376 0.78612 0.84340 0.08955 0.11390 0.07770 1.17417 0.81432 0.72735 0.71816 0.92985 0.91578 0.90130 0.19386 0.19235 0.18083 0.51026 0.24076 0.51080 0.22905 0.50500 0.18643 0.50549 0.18548 0.51411 0.24811 0.50424 0.23885 0.50250 0.24586 0.50250 0.24584 0.50480 0.24613 0.50202 0.24350 0.50231 0.24327 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.252206 -0.286781 -0.202429 -0.221988 -0.108161 0.487482 -0.317732 0.035327 -0.569483 -0.399291 0.356769 -0.335679 -0.221495 0.238332 0.149423 -0.749029 0.262233 -0.747971 0.248981 0.260156 0.308573 0.309031 0.237781 0.256906 0.251634 0.251656 0.249067 0.254480 0.254413 0.00000 -1.91794496e-01 8.97050042e-01 -1.21486384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4875 2.2801 -3.0879 3.8693 -89.5885 -104.3570 -104.8253 -1.1167 0.8707 0.1121 10.0018 -4.7667 -5.2350 -1.1167 0.8707 0.1121 104.0449 27.0638 -36.1485 -29.7710 73.7042 -111.2461 -37.1973 9.8967 -15.7830 34.0158 -7588.7660 -525.8465 -750.2474 197.8696 27.8621 319.6615 245.9353 -123.8260 237.8670 -1467.1449 -1528.7739 -209.7812 88.3876 -55.4328 144.1762 0 -856.559115 5.714E-9 2.377E-5 7.4360671,-3.5439481,-3.892119,-0.8302157,0.6473564,0.0833081 C01 [X(C13H11N1O4)] -0.1917945 0.89705 -1.2148638 @ -0.000027275 -0.000008216 0.000015497 -0.000100809 -0.000005823 0.000025798 -0.000002649 -0.000021409 0.000022791 -0.000027345 -0.000015394 0.000027232 0.000011715 -0.000022005 0.000035963 -0.000001143 -0.000003553 0.000020645 0.000016286 -0.000029773 -0.000000519 -0.000003897 0.000036955 -0.000003622 -0.000000569 0.000004241 -0.000012308 0.000000050 0.000010107 -0.000009160 0.000013355 -0.000010439 0.000012296 0.000008468 -0.000005255 0.000007426 -0.000007469 0.000002512 -0.000011984 -0.000013219 0.000019814 -0.000035131 0.000019417 0.000011449 -0.000037393 0.000007959 0.000004067 0.000009537 0.000132299 0.000032693 -0.000065731 -0.000008459 -0.000029607 -0.000003498 -0.000006802 0.000000484 -0.000002173 -0.000002696 -0.000000776 0.000007009 -0.000004109 -0.000003137 -0.000005010 0.000000583 0.000002143 -0.000006802 0.000002590 -0.000001959 -0.000004732 0.000002624 0.000002613 -0.000000545 -0.000003030 0.000001894 -0.000000090 -0.000003112 -0.000002862 0.000001252 0.000005109 0.000012464 0.000004293 -0.000002099 0.000007813 0.000001705 -0.000005773 0.000010960 0.000007257 234.14339999999987 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292096 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23109.inp" -scrdir="/scratch/" chk=000292096-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 000292096 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000034 0.080831 0.020142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.781078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.4435679334 202 476 202 64 64 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 29 29 29 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 0 234.14339999999987 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.399914 0.000000 2.351574 7.160735 0.000000 10.030659 2.359146 8.380877 0.000000 2.316024 7.145727 3.611486 9.132894 0.000000 4.720675 3.705339 3.563776 5.369875 3.857842 0.000000 3.700001 4.805952 3.300989 6.708307 2.432304 1.458879 0.000000 2.332464 6.166793 2.530558 7.977043 1.435710 2.611058 1.382636 0.000000 6.044667 2.364978 4.988586 4.325197 4.834465 1.427225 2.449788 3.802350 0.000000 4.851011 4.250862 3.049269 5.333832 4.661756 1.431036 2.568976 3.245509 2.454590 0.000000 7.180300 1.429047 5.784215 2.951078 6.182051 2.464353 3.758644 5.048031 1.406404 2.828414 0.000000 7.278249 2.534691 5.500088 2.897215 6.720463 2.868383 4.323713 5.414541 2.457388 2.469861 1.416572 0.000000 6.215072 3.783991 4.239771 4.275873 6.043855 2.453420 3.827958 4.640575 2.805785 1.406254 2.427459 1.416051 0.000000 1.432012 8.305224 3.481762 10.180957 1.315556 4.819770 3.505385 2.209467 5.954934 5.345576 7.243198 7.611554 6.751722 0.000000 1.460463 7.091238 1.243030 8.616587 2.381225 3.385991 2.627467 1.493596 4.771909 3.393273 5.814325 5.832713 4.754730 2.300404 0.000000 2.480842 9.671011 4.790482 11.615542 2.528382 6.273730 4.911058 3.674576 7.345908 6.832384 8.668429 9.087648 8.238437 1.487073 3.695855 0.000000 9.692116 1.416348 8.283692 1.246235 8.537667 4.971600 6.167658 7.508303 3.718179 5.268739 2.525749 3.076071 4.483176 9.672992 8.338474 11.057965 0.000000 10.745217 2.379063 9.535731 2.467719 9.350951 6.076851 7.098892 8.476526 4.701539 6.588636 3.764985 4.544430 5.931621 10.563584 9.460115 11.876677 1.511465 0.000000 4.334390 4.735382 4.336222 6.870338 2.504697 2.162783 1.099853 2.061920 2.562827 3.498711 3.968863 4.835015 4.614766 3.778620 3.511129 5.015921 6.147598 6.868241 0.000000 6.352339 2.513683 5.666505 4.785553 4.774341 2.197712 2.654041 4.024438 1.095420 3.456977 2.156284 3.436695 3.900910 6.011540 5.232620 7.296716 3.927634 4.582113 2.286402 0.000000 4.130937 5.343081 2.067266 6.349219 4.443610 2.191938 2.834197 3.018161 3.449527 1.092596 3.920969 3.455134 2.173126 4.871581 2.690277 6.332490 6.346850 7.679866 3.904387 4.370644 0.000000 8.303706 2.821894 6.421591 2.222562 7.809497 3.958492 5.413456 6.494880 3.445941 3.457710 2.185449 1.090109 2.189785 8.685671 6.848968 10.165063 2.824766 4.333627 5.899067 4.333428 4.354840 0.000000 6.617058 4.686983 4.427301 4.726610 6.781700 3.443879 4.725579 5.349236 3.900883 2.164342 3.417273 2.165173 1.095109 7.340306 5.183605 8.812450 5.174477 6.671278 5.598493 4.995946 2.493823 2.505570 0.000000 3.402565 9.693216 5.600853 11.764864 2.676278 6.532999 5.096287 4.044884 7.443717 7.288149 8.818902 9.396736 8.685437 2.123066 4.421543 1.099945 11.102718 11.795789 4.959427 7.231327 6.929996 10.485751 9.360049 0.000000 2.771324 10.272094 5.055150 12.166859 3.240652 6.827451 5.518610 4.252406 7.943084 7.287719 9.234978 9.587381 8.680039 2.143407 4.074212 1.104868 11.645977 12.495989 5.688567 7.940608 6.715380 10.651406 9.191860 1.799653 0.000000 2.772309 10.272113 5.056119 12.160638 3.240232 6.827700 5.518363 4.252526 7.942647 7.289183 9.235014 9.588416 8.681763 2.143491 4.074970 1.104878 11.642905 12.495074 5.687621 7.939479 6.717542 10.652487 9.194242 1.799575 1.778074 0.000000 11.729974 3.330369 10.412401 2.624441 10.406420 7.027843 8.118434 9.488331 5.691539 7.410416 4.631951 5.193375 6.608058 11.602301 10.412449 12.934338 2.145649 1.099187 7.935977 5.650415 8.491074 4.771250 7.229834 12.875558 13.546842 13.540038 0.000000 10.741016 2.648284 9.659705 3.165456 9.243803 6.168117 7.080116 8.452949 4.778784 6.797617 4.018399 4.928319 6.260820 10.479614 9.505452 11.749206 2.155903 1.103936 6.760374 4.522818 7.880978 4.834832 7.057105 11.614475 12.314575 12.445579 1.801898 0.000000 10.695963 2.621682 9.631865 3.186634 9.184187 6.131356 7.029444 8.403448 4.735867 6.780193 3.998545 4.934026 6.261770 10.423891 9.466305 11.688815 2.157856 1.103446 6.697368 4.459878 7.864161 4.860251 7.069571 11.547666 12.383840 12.259303 1.803843 1.777461 0.000000 C13H11NO4 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 0 234.14339999999987 AuxInfo=1/0/N:16,18,13,10,12,9,7,14,17,6,11,8,15,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:29OOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s5s7;s6;s6;s2s9;s11;s10s12;s1s5;s1s3s8;s14;s2s4;s17;s7;s9;s10;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3231565 0.1485652 0.1337952 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= 44367 LenC2= 7048 LenP2D= 23033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.33D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.163070094025 -856.261271332080 -0.098201238055 -856.334337308795 -0.073065976715 -855.652870980418 0.681466328377 -856.511503617738 -0.858632637320 -856.548396828822 -0.036893211084 -856.557933475142 -0.009536646319 -856.559073496194 -0.001140021052 -856.559131107179 -0.000057610985 -856.559142430334 -0.000011323155 -856.559136396788 0.000006033546 -856.559135136908 0.000001259880 -856.559136774648 -0.000001637740 -856.559136755571 0.000000019077 -856.559136793308 -0.000000037737 -856.559136798432 -0.000000005123 -856.559136798597 -0.000000000165 -856.559136798666 -0.000000000069 -856.559136798630 0.000000000036 -856.559136799 19 8.526442414717e+02 -4.333306405100e+03 1.457659458896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388185. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 1.28D+03 2.96D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 3.66D+02 3.55D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.61D+00 1.63D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 8.51D-04 2.80D-03. 74 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 1.89D-07 6.31D-05. 17 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 2.12D-11 4.67D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 2.78D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.087 -11.135 159.938 -0.136 -0.095 73.033 664.784 -4.775 357.485 -0.202 -0.516 111.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.200S 2018-04-10T11:02:15.000+02:00 -18.83224 -18.82925 -18.78518 -18.78263 -14.01843 -10.05447 -10.04643 -10.01256 -9.99115 -9.96909 -9.95040 -9.94610 -9.93160 -9.92774 -9.92489 -9.92181 -9.92037 -9.91809 -1.03817 -1.03054 -0.97341 -0.96139 -0.86600 -0.80543 -0.75116 -0.72390 -0.71510 -0.68655 -0.67172 -0.62018 -0.59885 -0.57153 -0.55625 -0.54079 -0.50032 -0.46709 -0.45722 -0.45580 -0.44073 -0.43795 -0.43064 -0.41936 -0.40585 -0.40080 -0.39092 -0.39047 -0.38726 -0.37983 -0.37683 -0.37509 -0.35987 -0.34914 -0.33997 -0.33725 -0.33037 -0.32005 -0.31549 -0.30087 -0.26778 -0.26687 -0.24530 -0.23393 -0.23298 -0.21661 -0.13050 -0.07497 -0.05086 -0.04216 -0.03225 0.03973 0.04166 0.05957 0.07669 0.09065 0.09258 0.09915 0.10750 0.12013 0.12791 0.13359 0.13839 0.14311 0.14536 0.15618 0.16168 0.16268 0.16535 0.17309 0.18953 0.19752 0.20451 0.21689 0.22055 0.22900 0.23336 0.24211 0.24566 0.24711 0.25424 0.25773 0.25933 0.26532 0.28459 0.29077 0.29980 0.30494 0.31116 0.32874 0.33531 0.33913 0.34169 0.35320 0.35775 0.35923 0.36724 0.37580 0.37904 0.38099 0.38462 0.39924 0.40667 0.40925 0.42991 0.43034 0.45032 0.45636 0.47721 0.48710 0.50128 0.51477 0.51732 0.52259 0.55694 0.56997 0.58325 0.59965 0.60227 0.61066 0.61639 0.64828 0.66413 0.66964 0.68553 0.70424 0.71928 0.72173 0.73898 0.78570 0.78960 0.79526 0.80394 0.84050 0.85230 0.86491 0.87031 0.88686 0.89962 0.92875 0.93161 0.96996 0.98323 0.99789 1.02481 1.03915 1.04412 1.06536 1.06959 1.08039 1.09385 1.10186 1.13452 1.15805 1.22249 1.25116 1.27773 1.31247 1.37626 1.40846 1.41066 1.44355 1.62747 1.66779 1.69494 1.76278 22.28133 22.35339 22.39862 22.43861 22.51152 22.52843 22.57495 22.59613 22.60809 22.63049 22.70082 22.73218 22.76457 31.51996 41.48662 41.49572 41.50559 41.53443 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.252183 -0.286769 -0.202383 -0.221915 -0.108158 0.487568 -0.317806 0.035363 -0.569432 -0.399313 0.356827 -0.335686 -0.221471 0.238286 0.149320 -0.749041 0.262094 -0.747960 0.248972 0.260134 0.308564 0.309022 0.237773 0.256921 0.251643 0.251662 0.249065 0.254491 0.254413 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 O O O O N C C C C C C C C C C C C C -0.252183 -0.286769 -0.202383 -0.221915 -0.108158 0.487568 -0.068834 0.035363 -0.309298 -0.090748 0.356827 -0.026663 0.016302 0.238286 0.149320 0.011184 0.262094 0.010009 0.00000 -3.17790381e-01 -1.48854980e+00 2.21438637e-02 3.45086913e+02 -1.11354562e+01 1.59938323e+02 -1.35795884e-01 -9.45831011e-02 7.30325576e+01 -0.0009 -0.0008 -0.0005 2.5369 2.7769 5.6572 25.2162 37.7889 57.7331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1887 37.7503 57.7313 64.2698 81.5010 92.3408 122.1691 156.2270 165.9237 172.7452 200.0336 229.4727 253.7978 304.9662 329.5200 336.6093 378.2418 399.2198 452.1594 504.5554 513.8531 553.2114 587.0814 599.6946 611.8156 620.3230 650.6790 701.8100 711.6790 726.7785 750.6700 759.2684 803.0171 823.8983 840.6398 898.2145 931.9329 953.8945 971.8278 974.7599 983.8424 998.1912 1015.8713 1024.5848 1041.0515 1046.4228 1101.3123 1124.3026 1145.0307 1174.5932 1202.3515 1221.0822 1249.1533 1324.6376 1350.2562 1386.2586 1395.2191 1398.9147 1435.6080 1449.9503 1451.9574 1453.7266 1453.8474 1476.7167 1557.7065 1571.9939 1611.7277 1649.9049 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